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******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Thu Mar 13 16:47:11 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 DETCI energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
detci
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Thu Mar 13 16:47:11 2008
--------------
INPUT
--------------
LABEL = 6-31G** CISD H2O
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
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 1.8897260
3 1.8405477 0.0000000 -0.4283089
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.889725988579
HYDROGEN 1.840547697619 0.000000000000 -0.428308866009
-Rotational constants (cm-1) :
A = 24.35463 B = 13.63610 C = 8.74166
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 -0.131510165113 0.000000000000
HYDROGEN 1.479940996653 1.043580877461 -0.000000000000
HYDROGEN -1.479940996653 1.043580877461 -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 ( 5484.67166000 0.00183107)
( 825.23494600 0.01395017)
( 188.04695800 0.06844508)
( 52.96450000 0.23271434)
( 16.89757040 0.47019290)
( 5.79963534 0.35852085) )
(S ( 15.53961625 -0.11077755)
( 3.59993359 -0.14802626)
( 1.01376175 1.13076701) )
(S ( 0.27000582 1.00000000) )
(P ( 15.53961625 0.07087427)
( 3.59993359 0.33975284)
( 1.01376175 0.72715858) )
(P ( 0.27000582 1.00000000) )
(D ( 0.80000000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 18.73113696 0.03349460)
( 2.82539437 0.23472695)
( 0.64012169 0.81375733) )
(S ( 0.16127776 1.00000000) )
(P ( 1.10000000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 20
Number of AO = 25
Number of SO = 25
Irrep Number of SO
----- ------------
1 12
2 2
3 4
4 7
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
HYDROGEN -0.000000000000 1.479940996653 1.043580877461
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
HYDROGEN -0.000000000000 1.479940996653 1.043580877461
HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.069592187390
HYDROGEN -0.000000000000 0.783151105291 0.552239257844
HYDROGEN -0.000000000000 -0.783151105291 0.552239257844
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
OXYGEN 0.000000000000 0.000000000000 -0.131510165113
HYDROGEN -0.000000000000 1.479940996653 1.043580877461
HYDROGEN -0.000000000000 -1.479940996653 1.043580877461
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 8.804687290999
-The Interatomic Distances in angstroms:
1 2 3
1 0.0000000
2 1.0000000 0.0000000
3 1.0000000 1.5663022 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
Thu Mar 13 16:47:11 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
Thu Mar 13 16:47:11 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 = 6-31G** CISD H2O
Number of atoms = 3
Number of atomic orbitals = 25
Number of symmetry orbitals = 25
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 13617 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Thu Mar 13 16:47:11 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
Thu Mar 13 16:47:11 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 = 6-31G** CISD H2O
wfn = DETCI
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 8.8046872909987
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 114320 bytes of core
The lowest eigenvalue of the overlap matrix was 2.336125e-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 6516 integrals to file92
iter total energy delta E delta P diiser
1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00
2 -71.3777628421 3.022879e+00 1.399601e-01 1.175783e+00
3 -75.8950385812 4.517276e+00 1.321230e-01 8.860959e-01
4 -76.0105072924 1.154687e-01 3.342620e-03 1.777807e-01
5 -76.0171082477 6.600955e-03 1.087341e-03 3.660637e-02
6 -76.0172750266 1.667789e-04 1.631839e-04 1.105642e-02
7 -76.0172961424 2.111579e-05 8.028996e-05 3.795642e-03
8 -76.0172965569 4.145115e-07 1.112082e-05 3.044370e-04
9 -76.0172965711 1.418182e-08 3.058291e-06 6.058786e-05
10 -76.0172965718 7.222667e-10 7.688486e-07 1.135728e-05
11 -76.0172965718 1.453770e-11 8.776689e-08 1.414942e-06
12 -76.0172965718 2.188472e-12 4.924212e-08 5.031535e-07
13 -76.0172965718 0.000000e+00 4.096309e-09 3.847156e-08
14 -76.0172965718 1.421085e-14 5.212206e-10 9.017730e-09
15 -76.0172965718 5.684342e-14 1.019475e-10 4.425818e-09
16 -76.0172965718 -4.263256e-14 1.512737e-11 3.058840e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -20.568999 2A1 -1.320609 1B2 -0.678724
3A1 -0.563930 1B1 -0.495004
Unoccupied orbitals
4A1 0.202466 2B2 0.292719 3B2 0.981164
5A1 1.056318 6A1 1.129179 2B1 1.168639
4B2 1.294985 7A1 1.413596 1A2 1.802875
8A1 1.806916 3B1 1.918871 9A1 2.513249
5B2 2.537822 6B2 2.713577 2A2 2.921065
4B1 2.947486 10A1 3.291755 11A1 3.620730
7B2 3.874917 12A1 4.077741
* SCF total energy = -76.017296571842
kinetic energy = 75.657182102721
nuc. attr. energy = -198.046615211838
elec. rep. energy = 46.372136537275
potential energy = -151.674478674563
virial theorem = 1.995262729861
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Thu Mar 13 16:47:11 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
Thu Mar 13 16:47:11 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = DETCI
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 = 25
Number of MOs = 25
Number of active MOs = 25
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 12 0 3 0 9 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) = 8.80468729099867
SCF energy (chkpt) = -76.01729657184156
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
Thu Mar 13 16:47:11 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
Thu Mar 13 16:47:11 2008
*******************************************************
D E T C I
C. David Sherrill
Matt L. Leininger
18 June 1999
*******************************************************
PARAMETERS:
EX LVL = 2 H0 BLOCKSIZE = 400
VAL EX LVL = 0 H0 GUESS SIZE= 400
H0COUPLINGSIZE= 0 H0 COUPLING = no
NPRINT = 20 MAX DET = 10000
MAXITER = 12 FREEZE CORE = yes
NUM ROOTS = 1 ICORE = 1
PRINT = 1 FCI = no
CONV = 4 MIXED = yes
E CONV = 6 MIXED4 = yes
OEI FILE = 35 R4S = no
OEI ERASE = no REPL OTF = no
TEI FILE = 72 DIAG METHOD = SEM
PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
S = 0.000000 Ms0 = yes
TEI ERASE = no MAXNVECT = 13
RESTART = no RESTART VECS = 0
GUESS VECTOR = H0BLOCK OPENTYPE = NONE
REF SYM = auto
COLLAPSE SIZE = 1 HD AVE = HD_KAVE
LSE = no LSE ITER = 0
HD OTF = yes NO DFILE = no
MPN = no MPN SCHMIDT = no
ZAPTN = no
WIGNER = no ZERO BLOCKS = no
PERT Z = 1.0000 ROOT = 0
PTHREADS = no NTHREADS = 1
EXPORT VECTOR = no NUM EXPORT = 0
FILTER_GUESS = no SF_RESTRICT = no
OPDM = no TRANS DENSITY= no
FILES = 50 51 52 53
EX_TYPE = 1 1
STATE AVERAGE = 1(1.00)
STATE AVERAGE = 1(1.00)
ORBITALS:
NMO = 25 NUM ALP = 5
ORBS IN CI = 25 NUM ALP EXPL = 5
FROZEN CORE = 0 NUM BET = 5
RESTR CORE = 0 NUM BET EXPL = 5
IOPEN = no
RAS1 LVL = 4 A RAS3 MAX = 2
RAS1 MIN = 8 B RAS3 MAX = 2
A RAS1 LVL = 4 RAS4 LVL = 25
A RAS1 MIN = 3 A RAS4 MAX = 0
A RAS1 MAX = 5 B RAS4 MAX = 0
B RAS1 LVL = 4 RAS4 MAX = 0
B RAS1 MIN = 3 A RAS34 MAX = 2
B RAS1 MAX = 5 B RAS34 MAX = 2
RAS3 LVL = 5 RAS34 MAX = 2
RAS3 MAX = 2
DOCC = 3 0 1 1
SOCC = 0 0 0 0
FROZEN DOCC = 0 0 0 0
FROZEN UOCC = 0 0 0 0
RAS 1 = 3 0 1 1
RAS 2 = 0 0 0 0
RAS 3 = 9 2 3 6
RAS 4 = 0 0 0 0
*******************************************************
There are 2001 alpha strings
There are 2001 beta strings
CI space contains 9 blocks
CI space requires 3831 determinants
Check SCF Energy from 1- and 2-electron integrals
SCF Energy (ref): -76.0172965718
Nuclear repulsion energy: 8.8046872910
One-electron energy: -122.3894331091
Two-electron energy: 37.5674492463
Frozen core energy: 0.0000000000
Total electronic energy: -84.8219838628
Total SCF energy: -76.0172965718
CI vector/subblock length = 3831
*** H0 Block Eigenvalue = -76.12850889
Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
Energy convergence = 1e-06
RMS CI vector convergence = 0.0001
Using 1 initial trial vectors
Iter 0 Root 1 = -76.128508885 Delta_E -8.493E+01 Delta_C 7.276E-01
Iter 1 Root 1 = -76.218576896 Delta_E -9.007E-02 Delta_C 6.509E-02
Iter 2 Root 1 = -76.219737481 Delta_E -1.161E-03 Delta_C 1.521E-02
Iter 3 Root 1 = -76.219833947 Delta_E -9.647E-05 Delta_C 5.359E-03
Iter 4 Root 1 = -76.219846278 Delta_E -1.233E-05 Delta_C 1.677E-03
Iter 5 Root 1 = -76.219847321 Delta_E -1.043E-06 Delta_C 5.125E-04
Iter 6 Root 1 = -76.219847448 Delta_E -1.263E-07 Delta_C 1.835E-04
Iter 7 Root 1 = -76.219847459 Delta_E -1.146E-08 Delta_C 4.692E-05 c
* ROOT 1 CI total energy = -76.2198474592347
The 20 most important determinants
1 -0.973607 ( 475, 475) 1A1 X 2A1 X 3A1 X 1B1 X 1B2 X
2 0.047867 ( 503, 503) 1A1 X 2A1 X 3A1 X 1B2 X 2B1 X
3 0.038778 ( 506, 506) 1A1 X 2A1 X 3A1 X 1B1 X 2B2 X
4 0.031727 ( 482, 482) 1A1 X 2A1 X 1B1 X 1B2 X 6A1 X
5 0.027069 ( 507, 507) 1A1 X 2A1 X 3A1 X 1B1 X 3B2 X
6 0.025589 ( 482, 503) 1A1 X 2A1 X 3A1 B 1B1 A 1B2 X 6A1 A 2B1 B
7 0.025589 ( 503, 482) 1A1 X 2A1 X 3A1 A 1B1 B 1B2 X 6A1 B 2B1 A
8 0.022976 ( 503, 508) 1A1 X 2A1 X 3A1 X 1B1 B 1B2 A 2B1 A 4B2 B
9 0.022976 ( 508, 503) 1A1 X 2A1 X 3A1 X 1B1 A 1B2 B 2B1 B 4B2 A
10 0.022863 ( 503, 506) 1A1 X 2A1 X 3A1 X 1B1 B 1B2 A 2B1 A 2B2 B
11 0.022863 ( 506, 503) 1A1 X 2A1 X 3A1 X 1B1 A 1B2 B 2B1 B 2B2 A
12 0.022766 ( 1011, 1011) 1A1 X 2A1 X 3A1 X 1B1 X 5A1 X
* 13 0.022680 ( 508, 508) 1A1 X 2A1 X 3A1 X 1B1 X 4B2 X
14 0.022587 ( 476, 476) 1A1 X 2A1 X 1B1 X 1B2 X 4A1 X
15 0.021959 ( 506, 508) 1A1 X 2A1 X 3A1 X 1B1 X 2B2 A 4B2 B
16 0.021959 ( 508, 506) 1A1 X 2A1 X 3A1 X 1B1 X 2B2 B 4B2 A
17 0.021324 ( 476, 506) 1A1 X 2A1 X 3A1 B 1B1 X 1B2 A 4A1 A 2B2 B
18 0.021324 ( 506, 476) 1A1 X 2A1 X 3A1 A 1B1 X 1B2 B 4A1 B 2B2 A
19 0.020580 ( 1024, 1024) 1A1 X 2A1 X 1B1 X 1B2 X 3B2 X
20 0.018749 ( 1010, 1010) 1A1 X 2A1 X 3A1 X 1B1 X 4A1 X
Total Time (s) %Time %Relative
-----------------------------------------------------
Read 0.004096
Write 0.003314
Sigma1 0.000651
Sigma2 0.167430
Sigma3 0.102267
S1 Thread 0.000000
S2 Thread 0.000000
S3 Thread 0.000000
"A good bug is a dead bug"
- Starship Troopers
"I didn't write FORTRAN. That's the problem."
- Edward Valeev
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Thu Mar 13 16:47:13 2008
user time = 1.25 seconds = 0.02 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Thu Mar 13 16:47:13 2008
Total PSI3 wall time 2 seconds = 0.03 minutes
******************************************************************************
|
