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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:33:34 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 CC3 energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:34 2008
--------------
INPUT
--------------
LABEL = CC3 H2O Test
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
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.009000000000
HYDROGEN 0.000000000000 -1.515263000000 -1.058898000000
HYDROGEN 0.000000000000 1.515263000000 -1.058898000000
-Rotational constants (cm-1) :
A = 30.50916 B = 13.00778 C = 9.11958
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.117499201619 0.000000000000
HYDROGEN -1.515263000000 -0.932398798381 0.000000000000
HYDROGEN 1.515263000000 -0.932398798381 0.000000000000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 3
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 11720.00000000 0.00071000)
( 1759.00000000 0.00547000)
( 400.80000000 0.02783700)
( 113.70000000 0.10480000)
( 37.03000000 0.28306200)
( 13.27000000 0.44871900)
( 5.02500000 0.27095200)
( 1.01300000 0.01545800)
( 0.30230000 -0.00258500) )
(S ( 11720.00000000 -0.00016000)
( 1759.00000000 -0.00126300)
( 400.80000000 -0.00626700)
( 113.70000000 -0.02571600)
( 37.03000000 -0.07092400)
( 13.27000000 -0.16541100)
( 5.02500000 -0.11695500)
( 1.01300000 0.55736800)
( 0.30230000 0.57275900) )
(S ( 0.30230000 1.00000000) )
(P ( 17.70000000 0.04301800)
( 3.85400000 0.22891300)
( 1.04600000 0.50872800)
( 0.27530000 0.46053100) )
(P ( 0.27530000 1.00000000) )
(D ( 1.18500000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 13.01000000 0.01968500)
( 1.96200000 0.13797700)
( 0.44460000 0.47814800)
( 0.12200000 0.50124000) )
(S ( 0.12200000 1.00000000) )
(P ( 0.72700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 31
Number of AO = 25
Number of SO = 24
Irrep Number of SO
----- ------------
1 11
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.117499201619
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.117499201619
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.062177904272
HYDROGEN 0.000000000000 -0.801842705851 -0.493404231098
HYDROGEN 0.000000000000 0.801842705851 -0.493404231098
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.117499201619
HYDROGEN 0.000000000000 -1.515263000000 -0.932398798381
HYDROGEN 0.000000000000 1.515263000000 -0.932398798381
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 9.009354229663
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 0.9755118 0.0000000
3 0.9755118 1.6036854 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 18:33:34 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 18:33:34 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 = CC3 H2O Test
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 24
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 11412 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:34 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 18:33:34 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
label = CC3 H2O Test
wfn = CC3
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 9.0093542296627
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 92528 bytes of core
The lowest eigenvalue of the overlap matrix was 1.859833e-02
Using core guess to determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 1 1
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 5210 integrals to file92
iter total energy delta E delta P diiser
1 -68.9118103504 7.792116e+01 0.000000e+00 0.000000e+00
2 -71.3792328433 2.467422e+00 2.115038e-01 8.548966e-01
3 -76.0045717592 4.625339e+00 1.034140e-01 9.864816e-01
4 -76.0227902527 1.821849e-02 6.059509e-03 5.170175e-02
5 -76.0239378765 1.147624e-03 1.532635e-03 1.514444e-02
6 -76.0240334344 9.555784e-05 4.293185e-04 3.895688e-03
7 -76.0240384139 4.979483e-06 8.710176e-05 9.911724e-04
8 -76.0240384904 7.654175e-08 1.147385e-05 1.377556e-04
9 -76.0240385110 2.064399e-08 5.610189e-06 4.643816e-05
10 -76.0240385115 4.543210e-10 8.489438e-07 5.884072e-06
11 -76.0240385115 1.861622e-11 1.909874e-07 2.037699e-06
12 -76.0240385115 7.389644e-13 3.791243e-08 2.840313e-07
13 -76.0240385115 -5.684342e-14 5.681504e-09 5.048888e-08
14 -76.0240385115 1.421085e-14 7.042851e-10 5.096651e-09
15 -76.0240385115 0.000000e+00 1.402738e-10 8.155662e-10
16 -76.0240385115 -2.842171e-14 1.528101e-11 1.359680e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.549977 2A1 -1.322974 1B2 -0.700162
3A1 -0.550962 1B1 -0.489509
Unoccupied orbitals
4A1 0.183200 2B2 0.252970 3B2 0.798319
5A1 0.809777 6A1 1.162582 2B1 1.201770
4B2 1.247938 1A2 1.453909 7A1 1.498062
3B1 1.702166 5B2 1.882574 8A1 1.885220
6B2 2.429776 9A1 2.436671 4B1 3.238117
2A2 3.343815 10A1 3.442925 11A1 3.904617
7B2 4.089524
* SCF total energy = -76.024038511513
kinetic energy = 75.911628750104
nuc. attr. energy = -198.751247114040
elec. rep. energy = 46.815579852424
potential energy = -151.935667261617
virial theorem = 1.998521391870
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:34 2008
user time = 0.01 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 18:33:34 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CC3
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 = 24
Number of MOs = 24
Number of active MOs = 24
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.00935422966266
SCF energy (chkpt) = -76.02403851151263
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = 0.000000000000000
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 18:33:35 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:35 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CC3
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 = 24
Number of active MOs = 24
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 11 0 3 0 8 0
A2 2 0 0 0 2 0
B1 4 0 1 0 3 0
B2 7 0 1 0 6 0
Nuclear Rep. energy (chkpt) = 9.00935422966266
SCF energy (chkpt) = -76.02403851151263
Size of irrep 0 of <ab|cd> integrals: 0.013 (MW) / 0.102 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.005 (MW) / 0.041 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.012 (MW) / 0.093 (MB)
Total: 0.034 (MW) / 0.274 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.004 (MW) / 0.030 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.008 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.024 (MB)
Total: 0.009 (MW) / 0.073 (MB)
Size of irrep 0 of tijab amplitudes: 0.001 (MW) / 0.010 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.003 (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: B <ab|cd> 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
Sorting File: F <ai|bc> nbuckets = 1
One-electron energy = -122.83961836393635
Two-electron (AA) energy = 14.42439697027543
Two-electron (BB) energy = 14.42439697027543
Two-electron (AB) energy = 23.38182865248556
Two-electron energy = 37.80622562276100
Frozen-core energy (transqt) = 0.00000000000000
Reference energy = -76.02403851151269
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:35 2008
user time = 0.02 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 18:33:35 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 9.009354229662664
SCF energy (chkpt) = -76.024038511512629
Reference energy (file100) = -76.024038511512686
Input parameters:
-----------------
Wave function = CC3
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
T3 Ws incore = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.204690005384253 0.000e+00 0.000000 0.000000 0.000000
1 -0.212564207003186 2.781e-02 0.003598 0.007561 0.007561
2 -0.216986916913844 1.023e-02 0.004766 0.010065 0.010065
3 -0.217205216621109 2.238e-03 0.005153 0.011255 0.011255
4 -0.217234524409093 6.156e-04 0.005230 0.011619 0.011619
5 -0.217238426691857 1.950e-04 0.005266 0.011787 0.011787
6 -0.217235476533291 6.010e-05 0.005276 0.011839 0.011839
7 -0.217235576813624 1.545e-05 0.005279 0.011855 0.011855
8 -0.217235377484524 2.814e-06 0.005280 0.011856 0.011856
9 -0.217235381736460 5.953e-07 0.005280 0.011857 0.011857
10 -0.217235383854124 1.269e-07 0.005280 0.011857 0.011857
11 -0.217235382059800 2.245e-08 0.005280 0.011857 0.011857
Iterations converged.
Largest TIA Amplitudes:
2 0 -0.0082153205
4 17 0.0069222111
4 13 0.0054869392
2 5 0.0046346738
1 2 0.0040746240
4 15 -0.0040000055
2 1 -0.0039307471
1 0 -0.0036988407
3 11 0.0031298705
2 3 -0.0030709183
Largest TIjAb Amplitudes:
3 3 10 10 -0.0517373280
2 2 2 2 -0.0380822743
4 4 14 14 -0.0370377675
4 4 1 1 -0.0318786306
4 4 13 13 -0.0313664137
2 3 2 10 -0.0300367798
3 2 10 2 -0.0300367798
2 2 14 14 -0.0258547842
2 4 14 1 -0.0232217909
4 2 1 14 -0.0232217909
SCF energy (chkpt) = -76.024038511512629
Reference energy (file100) = -76.024038511512686
MP2 correlation energy = -0.204690005384253
* MP2 total energy = -76.228728516896936
CC3 correlation energy = -0.217235382059800
* CC3 total energy = -76.241273893572483
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:33:36 2008
user time = 1.06 seconds = 0.02 minutes
system time = 0.25 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 18:33:36 2008
Total PSI3 wall time 2 seconds = 0.03 minutes
******************************************************************************
|
