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Software Introduction
GAMESS-US | |||||||||||||||||||||
GAMESS-US is a general purpose ab initio molecular electronic structure program which contains a range of SCF, post-SCF (CI and MP2) and MCSCF methods. It can be used to locate and optimise equilibrium and transition state geometries, and to evaluate force constants and vibrational frequencies at these stationary points. DFT and semi-empirical methods are also available. One of GAMESS-US's speciality is the Morokuma Energy Decomposition Analysis. In a conventional supermolecule calculation, only the total interaction energy is given. The Morokuma Energy Decomposition Analysis breaks this quantity down into the individual contributions (electrostatic, polarisation, charge transfer and higher order terms) from each monomer. GAMESS-US can be run in both serial and parallel modes. The input files (.inp) are straightforward to set up using keywords. The keywords are case insensitive and are flagged by a $ sign. These call up the different modules required for a particular calculation. Note: the keywords must begin with a $ sign in column 2. Each keyword may be followed by a series of options which are terminated by $END. Two output files are created from each calculation, a .out file and a .dat file. The .out contains the full output of the calculation and the .dat file contains a summary of the data produced and may be used to restart a job. The following examples illustrate how to set up a geometry optimsation and a Morokuma Energy Decomposition Analysis. | |||||||||||||||||||||
Examples | |||||||||||||||||||||
Example 1. Geometry optimisation of CH2 Example 2. Morokuma Energy Decomposition Analysis Note: All explanations are given in red. | |||||||||||||||||||||
| Example 1. Geometry optimisation of CH2 The following example is a MP2 geometry optimisation of CH2 using a STO-2G basis set. Although the input geometry is given in internal coordinates, the optimisation is carried out in Cartesian coordinates. | |||||||||||||||||||||
Input | |||||||||||||||||||||
example1.inp
$CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
$SYSTEM TIMLIM=2 MEMORY=100000 $END
$STATPT OPTTOL=1.0E-5 $END
$BASIS GBASIS=STO NGAUSS=2 $END
$GUESS GUESS=HUCKEL $END
$DATA The geometry is input in this section.
Methylene...1-A-1 state...RHF/STO-2G Job title.
Cnv 2 Symmetry specification (Leave blank for C1 symmetry).
This blank line indicates the end of the symmetry specification (not needed for C1 symmetry).
C
H 1 rCH
H 1 rCH 2 aHCH
This blank line indicates the end of the molecule specification.
rCH=1.09 Bond distance in Angstroms.
aHCH=110.0 Angle in degrees.
$END This terminates the input section.
Input file (gzipped) example1.inp can be downloaded here. | |||||||||||||||||||||
Output | |||||||||||||||||||||
$DATA Starting geometry.
Methylene...1-A-1 state...RHF/STO-2G
CNV 2
C 6.0 0.0000000000 0.0000000000 -0.0899124183
STO 2
H 1.0 0.8928757283 0.0000000000 0.5352858974
STO 2
$END
$ZMAT IZMAT(1)=
1, 3, 1,
1, 2, 1,
2, 2, 1, 3,
$END First search step for geometry optimisation. All search steps are listed in the .dat file.
-------------------- DATA FROM NSERCH= 0 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.0899124183
H 1.0 0.8928757283 0.0000000000 0.5352858974
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:10 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2322678013, E(NUC)= 6.1221376700, 11 ITERS
$VEC
1 1 9.83733864E-01 6.32729940E-02 0.00000000E+00 0.00000000E+00 1.13580518E-02
1 2-1.64394271E-02-1.64394271E-02
2 1-2.43674831E-01 6.41661376E-01 0.00000000E+00 0.00000000E+00 1.70910305E-01
2 2 2.85809236E-01 2.85809236E-01
3 1 0.00000000E+00 0.00000000E+00 5.20732734E-01 0.00000000E+00 0.00000000E+00
3 2-4.62540550E-01 4.62540550E-01
4 1 1.65843828E-01-6.43098878E-01 0.00000000E+00 0.00000000E+00 7.66041808E-01
4 2 2.27437480E-01 2.27437480E-01
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00
6 1-2.17215783E-01 1.11400243E+00 0.00000000E+00 0.00000000E+00 8.11131018E-01
6 2-9.04459414E-01-9.04459414E-01
7 1 0.00000000E+00 0.00000000E+00 1.12514658E+00 0.00000000E+00 0.00000000E+00
7 2 8.36936844E-01-8.36936844E-01
$END
POPULATION ANALYSIS
C 5.99315 0.00685 5.95532 0.04468
H 1.00342 -0.00342 1.02234 -0.02234
H 1.00342 -0.00342 1.02234 -0.02234
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.000000
DIPOLE 0.000000 0.000000 1.515764
MP2 NATURAL ORBITALS, E(MP2)= -37.2651987262
$VEC
1 1-9.93245027E-01-3.03130104E-02 0.00000000E+00 0.00000000E+00-2.96363568E-02
1 2 1.57001638E-02 1.57001638E-02
2 1-1.03818022E-01 1.57718210E-01 0.00000000E+00 0.00000000E+00 5.76590790E-01
2 2 3.65886608E-01 3.65886608E-01
3 1 0.00000000E+00 0.00000000E+00-5.21266073E-01 0.00000000E+00 0.00000000E+00
3 2 4.62143731E-01-4.62143731E-01
4 1 2.41529961E-01-9.06366242E-01 0.00000000E+00 0.00000000E+00 5.22879812E-01
4 2 3.24143052E-02 3.24143052E-02
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 1.12489959E+00 0.00000000E+00 0.00000000E+00
6 2 8.37156026E-01-8.37156026E-01
7 1-2.14816258E-01 1.10590086E+00 0.00000000E+00 0.00000000E+00 8.16917602E-01
7 2-9.03637992E-01-9.03637992E-01
$END
POPULATION ANALYSIS
C 5.99793 0.00207 5.95826 0.04174
H 1.00104 -0.00104 1.02087 -0.02087
H 1.00104 -0.00104 1.02087 -0.02087
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.000000
DIPOLE 0.000000 0.000000 1.477356
$GRAD
E= -37.2651987262 GMAX= 0.0826540 GRMS= 0.0349451
C 6. 0.0000000000E+00 0.0000000000E+00 8.2653952419E-02
H 1. 1.9273309427E-02 -2.3602996698E-18 -4.1326976209E-02
H 1. -1.9273309427E-02 0.0000000000E+00 -4.1326976209E-02
$END
-------------------- DATA FROM NSERCH= 1 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.2150753737
H 1.0 0.9220641025 0.0000000000 0.5978673751
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:10 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2231143202, E(NUC)= 5.4527687480, 8 ITERS
$VEC
1 1 9.84637767E-01 5.71218399E-02 0.00000000E+00 0.00000000E+00 9.44231385E-03
1 2-1.28943839E-02-1.28943839E-02
2 1-2.49506340E-01 6.99429076E-01 0.00000000E+00 0.00000000E+00 1.53137561E-01
2 2 2.73504254E-01 2.73504254E-01
3 1 0.00000000E+00 0.00000000E+00 5.36638434E-01 0.00000000E+00 0.00000000E+00
3 2-4.76953619E-01 4.76953619E-01
4 1 1.71909011E-01-6.53237025E-01 0.00000000E+00 0.00000000E+00 7.06674958E-01
4 2 2.77330467E-01 2.77330467E-01
$END
$GRAD
E= -37.2653775051 GMAX= 0.0646048 GRMS= 0.0328091
C 6. 0.0000000000E+00 0.0000000000E+00 -6.4604811006E-02
H 1. -4.1395995020E-02 5.0695472799E-18 3.2302405503E-02
H 1. 4.1395995020E-02 0.0000000000E+00 3.2302405503E-02
$END
-------------------- DATA FROM NSERCH= 2 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1675635650
H 1.0 0.8886785054 0.0000000000 0.5741114707
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:10 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2362754739, E(NUC)= 5.7837521288, 8 ITERS
$VEC
1 1 9.84195464E-01 6.00391218E-02 0.00000000E+00 0.00000000E+00 1.07976464E-02
1 2-1.46750037E-02-1.46750037E-02
2 1-2.45049368E-01 6.66714079E-01 0.00000000E+00 0.00000000E+00 1.67168985E-01
2 2 2.79329600E-01 2.79329600E-01
3 1 0.00000000E+00 0.00000000E+00 5.31384500E-01 0.00000000E+00 0.00000000E+00
3 2-4.72516210E-01 4.72516210E-01
4 1 1.73545356E-01-6.65149240E-01 0.00000000E+00 0.00000000E+00 7.24002397E-01
4 2 2.55099125E-01 2.55099125E-01
$END
$GRAD
E= -37.2737744487 GMAX= 0.0131063 GRMS= 0.0064184
C 6. 0.0000000000E+00 0.0000000000E+00 -4.2596894412E-03
H 1. -1.3106272612E-02 1.6050554802E-18 2.1298447206E-03
H 1. 1.3106272612E-02 0.0000000000E+00 2.1298447206E-03
$END
-------------------- DATA FROM NSERCH= 3 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1678738290
H 1.0 0.8673494841 0.0000000000 0.5742666027
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:11 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2375893679, E(NUC)= 5.8679246729, 7 ITERS
$VEC
1 1 9.84096490E-01 6.07423315E-02 0.00000000E+00 0.00000000E+00 1.13061116E-02
1 2-1.50929337E-02-1.50929337E-02
2 1-2.43641044E-01 6.57923362E-01 0.00000000E+00 0.00000000E+00 1.72153897E-01
2 2 2.80110891E-01 2.80110891E-01
3 1 0.00000000E+00 0.00000000E+00 5.33468531E-01 0.00000000E+00 0.00000000E+00
3 2-4.73073991E-01 4.73073991E-01
4 1 1.75623030E-01-6.73729764E-01 0.00000000E+00 0.00000000E+00 7.21096428E-01
4 2 2.51395514E-01 2.51395514E-01
$END
$GRAD
E= -37.2743687536 GMAX= 0.0061311 GRMS= 0.0026000
C 6. 0.0000000000E+00 0.0000000000E+00 6.1311259828E-03
H 1. -1.4919273859E-03 1.8270840977E-19 -3.0655629911E-03
H 1. 1.4919273859E-03 0.0000000000E+00 -3.0655629911E-03
$END
-------------------- DATA FROM NSERCH= 4 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1750349854
H 1.0 0.8596817473 0.0000000000 0.5778471809
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:11 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2374479704, E(NUC)= 5.8646429054, 11 ITERS
$VEC
1 1 9.84108990E-01 6.06672182E-02 0.00000000E+00 0.00000000E+00 1.13903243E-02
1 2-1.50504487E-02-1.50504487E-02
2 1-2.43349246E-01 6.57419467E-01 0.00000000E+00 0.00000000E+00 1.73157256E-01
2 2 2.79834926E-01 2.79834926E-01
3 1 0.00000000E+00 0.00000000E+00 5.35499828E-01 0.00000000E+00 0.00000000E+00
3 2-4.74088815E-01 4.74088815E-01
4 1 1.76810111E-01-6.77738658E-01 0.00000000E+00 0.00000000E+00 7.16558640E-01
4 2 2.52555013E-01 2.52555013E-01
$END
$GRAD
E= -37.2744693060 GMAX= 0.0016303 GRMS= 0.0006656
C 6. 0.0000000000E+00 0.0000000000E+00 1.6302607537E-03
H 1. 4.6904485193E-06 -5.7441427657E-22 -8.1513037657E-04
H 1. -4.6904485193E-06 0.0000000000E+00 -8.1513037657E-04
$END
-------------------- DATA FROM NSERCH= 5 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1770096123
H 1.0 0.8583091179 0.0000000000 0.5788344944
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:11 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2373584484, E(NUC)= 5.8606499905, 9 ITERS
$VEC
1 1 9.84116138E-01 6.06200662E-02 0.00000000E+00 0.00000000E+00 1.13939701E-02
1 2-1.50228433E-02-1.50228433E-02
2 1-2.43318919E-01 6.57596850E-01 0.00000000E+00 0.00000000E+00 1.73247957E-01
2 2 2.79735011E-01 2.79735011E-01
3 1 0.00000000E+00 0.00000000E+00 5.35999205E-01 0.00000000E+00 0.00000000E+00
3 2-4.74344259E-01 4.74344259E-01
4 1 1.77060771E-01-6.78525231E-01 0.00000000E+00 0.00000000E+00 7.15412377E-01
4 2 2.53005277E-01 2.53005277E-01
$END
$GRAD
E= -37.2744737984 GMAX= 0.0000221 GRMS= 0.0000090
C 6. 0.0000000000E+00 0.0000000000E+00 -2.2087801359E-05
H 1. -7.2748621660E-07 8.9091366658E-23 1.1043900954E-05
H 1. 7.2748621660E-07 0.0000000000E+00 1.1043900954E-05
$END
-------------------- DATA FROM NSERCH= 6 --------------------
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1769839494
H 1.0 0.8583257894 0.0000000000 0.5788216629
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 16:54:11 2004
Methylene...1-A-1 state...RHF/STO-2G
E(RHF)= -37.2373597161, E(NUC)= 5.8607067682, 5 ITERS
$VEC
1 1 9.84116040E-01 6.06207195E-02 0.00000000E+00 0.00000000E+00 1.13939545E-02
1 2-1.50232270E-02-1.50232270E-02
2 1-2.43319252E-01 6.57594123E-01 0.00000000E+00 0.00000000E+00 1.73247034E-01
2 2 2.79736303E-01 2.79736303E-01
3 1 0.00000000E+00 0.00000000E+00 5.35992912E-01 0.00000000E+00 0.00000000E+00
3 2-4.74340901E-01 4.74340901E-01
4 1 1.77057668E-01-6.78515727E-01 0.00000000E+00 0.00000000E+00 7.15426893E-01
4 2 2.52999463E-01 2.52999463E-01
$END
$GRAD
E= -37.2744738060 GMAX= 0.0000001 GRMS= 0.0000001
C 6. 0.0000000000E+00 0.0000000000E+00 1.4675680501E-07
H 1. -2.1344059520E-08 2.6138934172E-24 -7.3378227716E-08
H 1. 2.1344059520E-08 0.0000000000E+00 -7.3378227716E-08
$END
----- RESULTS FROM SUCCESSFUL RHF GEOMETRY SEARCH -----
----- COORDS, ORBS, GRADIENT, AND APPROX. HESSIAN -----
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1769839494
H 1.0 0.8583257894 0.0000000000 0.5788216629
--- OPTIMIZED RHF MO-S --- GENERATED AT Mon Mar 15 16:54:11 2004
E= -37.2744738060, E(NUC)= 5.8607067682
$VEC
1 1 9.84116040E-01 6.06207195E-02 0.00000000E+00 0.00000000E+00 1.13939545E-02
1 2-1.50232270E-02-1.50232270E-02
2 1-2.43319252E-01 6.57594123E-01 0.00000000E+00 0.00000000E+00 1.73247034E-01
2 2 2.79736303E-01 2.79736303E-01
3 1 0.00000000E+00 0.00000000E+00 5.35992912E-01 0.00000000E+00 0.00000000E+00
3 2-4.74340901E-01 4.74340901E-01
4 1-1.77057668E-01 6.78515727E-01 0.00000000E+00 0.00000000E+00-7.15426893E-01
4 2-2.52999463E-01-2.52999463E-01
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 1.04777338E+00 0.00000000E+00 0.00000000E+00
6 2 7.86791058E-01-7.86791058E-01
7 1-1.99059924E-01 9.91393403E-01 0.00000000E+00 0.00000000E+00 8.75901666E-01
7 2-8.55236993E-01-8.55236993E-01
$END
POPULATION ANALYSIS
C 5.96035 0.03965 5.92980 0.07020
H 1.01982 -0.01982 1.03510 -0.03510
H 1.01982 -0.01982 1.03510 -0.03510
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 -0.129046
DIPOLE 0.000000 0.000000 1.376073
MP2 NATURAL ORBITALS, E(MP2)= -37.2744738060
$VEC
1 1-9.94128833E-01-2.57682576E-02 0.00000000E+00 0.00000000E+00-2.78901549E-02
1 2 1.36579242E-02 1.36579242E-02
2 1-1.38570879E-01 3.13332550E-01 0.00000000E+00 0.00000000E+00 4.57831583E-01
2 2 3.59514613E-01 3.59514613E-01
3 1 0.00000000E+00 0.00000000E+00 5.37601225E-01 0.00000000E+00 0.00000000E+00
3 2-4.73132158E-01 4.73132158E-01
4 1 2.29412432E-01-9.03255149E-01 0.00000000E+00 0.00000000E+00 5.67258244E-01
4 2 1.21569242E-01 1.21569242E-01
5 1 0.00000000E+00 0.00000000E+00 1.04694909E+00 0.00000000E+00 0.00000000E+00
5 2 7.87518520E-01-7.87518520E-01
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00
7 1 1.96313066E-01-9.82159977E-01 0.00000000E+00 0.00000000E+00-8.81484083E-01
7 2 8.54225241E-01 8.54225241E-01
$END
POPULATION ANALYSIS
C 5.96679 0.03321 5.93416 0.06584
H 1.01661 -0.01661 1.03292 -0.03292
H 1.01661 -0.01661 1.03292 -0.03292
MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 -0.129046
DIPOLE 0.000000 0.000000 1.331565
$GRAD
E= -37.2744738060 GMAX= 0.0000001 GRMS= 0.0000001
C 6. 0.0000000000E+00 0.0000000000E+00 1.4675680501E-07
H 1. -2.1344059520E-08 0.0000000000E+00 -7.3378227716E-08
H 1. 2.1344059520E-08 0.0000000000E+00 -7.3378227716E-08
$END
CAUTION, APPROXIMATE HESSIAN!
$HESS
ENERGY IS -37.2744738060 E(NUC) IS 5.8607067682
1 1 3.33393333E-01 0.00000000E+00-2.26536182E-17 1.58598007E-16 2.67479322E-46
1 2 1.13241835E-17-1.58598007E-16 3.55916012E-32 1.13241835E-17
2 1 0.00000000E+00 3.33393333E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 1-2.26536182E-17 0.00000000E+00 5.35130678E-01 1.38969745E-01-2.86742424E-31
3 2-1.00884739E-01-1.38969745E-01-6.60634428E-17-1.00884739E-01
4 1 1.58598007E-16 0.00000000E+00 1.38969745E-01 3.15565378E-01-3.09377752E-31
4 2-6.94842247E-02 1.77779554E-02-3.29026393E-17-6.94842247E-02
5 1 2.67479322E-46 0.00000000E+00-2.86742424E-31-3.09377752E-31 3.33343333E-01
5 2 1.43375281E-31 3.09377752E-31-1.64586635E-46 1.43375281E-31
6 1 1.13241835E-17 0.00000000E+00-1.00884739E-01-6.94842247E-02 1.43375281E-31
6 2 3.83793735E-01 6.94842247E-02 3.30320942E-17 5.04504020E-02
7 1-1.58598007E-16 0.00000000E+00-1.38969745E-01 1.77779554E-02 3.09377752E-31
7 2 6.94842247E-02 3.15565378E-01 3.29026393E-17 6.94842247E-02
8 1 3.55916012E-32 0.00000000E+00-6.60634428E-17-3.29026393E-17-1.64586635E-46
8 2 3.30320942E-17 3.29026393E-17 3.33343333E-01 3.30320942E-17
9 1 1.13241835E-17 0.00000000E+00-1.00884739E-01-6.94842247E-02 1.43375281E-31
9 2 5.04504020E-02 6.94842247E-02 3.30320942E-17 3.83793735E-01
$END
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2744738060
0.000000000E+00 0.000000000E+00 1.467568050E-07-2.134405952E-08 0.000000000E+00
-7.337822772E-08 2.134405952E-08 0.000000000E+00-7.337822772E-08
0.000000000E+00-1.106284741E-17 1.331564976E+00
$END
/usr/local/bin/logusage_rmsp prun -n 1 /home/columbus_chem/ccwp/gamess-us17/gamess.17.x example1
******************************************************
* GAMESS VERSION = 3 JUL 2003 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** COMPAQ (DEC) VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE,
GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV,
GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL,
MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA
ODENSE UNIVERSITY: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
EXECUTION OF GAMESS BEGUN Mon Mar 15 16:54:10 2004
The input cards are printed at the start of the output file.
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL SCFTYP=RHF MPLEVL=2 RUNTYP=OPTIMIZE COORD=ZMT NZVAR=0 $END
INPUT CARD> $SYSTEM TIMLIM=2 MEMORY=100000 $END
INPUT CARD> $STATPT OPTTOL=1.0E-5 $END
INPUT CARD> $BASIS GBASIS=STO NGAUSS=2 $END
INPUT CARD> $GUESS GUESS=HUCKEL $END
INPUT CARD> $DATA
INPUT CARD>Methylene...1-A-1 state...RHF/STO-2G
INPUT CARD>Cnv 2
INPUT CARD>
INPUT CARD>C
INPUT CARD>H 1 rCH
INPUT CARD>H 1 rCH 2 aHCH
INPUT CARD>
INPUT CARD>rCH=1.09
INPUT CARD>aHCH=110.0
INPUT CARD> $END
INPUT CARD>
..... DONE SETTING UP THE RUN .....
100000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=STO IGAUSS= 2 POLAR=NONE
NDFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
Methylene...1-A-1 state...RHF/STO-2G Job title as specified.
THE POINT GROUP OF THE MOLECULE IS CNV Symmetry as specified.
THE ORDER OF THE PRINCIPAL AXIS IS 2
YOUR FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.0900000
H 1 1.0900000 2 110.0000
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 0.675 IYY= 1.607 IZZ= 2.281
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 0.0000000000 -0.1699098334
H 1.0 -1.6872904675 0.0000000000 1.0115436711
H 1.0 1.6872904675 0.0000000000 1.0115436711
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.0900000 * 1.0900000 *
2 H 1.0900000 * 0.0000000 1.7857515 *
3 H 1.0900000 * 1.7857515 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS
C
1 S 1 27.3850330 0.430128498301
1 S 2 4.8745221 0.678913530502
2 L 3 1.1367482 0.049471769201 0.511540707616
2 L 4 0.2883094 0.963782408119 0.612819896119
H
4 S 5 1.3097564 0.430128498301
4 S 6 0.2331360 0.678913530502
TOTAL NUMBER OF BASIS SET SHELLS = 4
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7
NUMBER OF ELECTRONS = 8
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 4
NUMBER OF OCCUPIED ORBITALS (BETA ) = 4
TOTAL NUMBER OF ATOMS = 3
THE NUCLEAR REPULSION ENERGY IS 6.1221376700
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=OPTIMIZE EXETYP=RUN
MPLEVL= 2 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 100000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 100000 WORDS.
TIMLIM= 120.0 SECONDS.
COREFL=F KDIAG= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DIST
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= F
-----------------------
MP2 CONTROL INFORMATION
-----------------------
NACORE = 1 NBCORE = 1
LMOMP2 = F AOINTS = DIST
METHOD = 2 NWORD = 0
MP2PRP = F OSPT = NONE
CUTOFF = 1.00E-09 CPHFBS = BASISAO
NUMBER OF CORE -A- ORBITALS = 1
NUMBER OF CORE -B- ORBITALS = 1
NUMBER OF OCC. -A- ORBITALS = 4
NUMBER OF OCC. -B- ORBITALS = 4
NUMBER OF MOLECULAR ORBITALS = 7
NUMBER OF BASIS FUNCTIONS = 7
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 3 1
2 1 2 1
3 2 2 1 3
THE DETERMINANT OF THE G MATRIX IS 10**( -1)
------------------------------------------
THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A1 = 4 A2 = 0 B1 = 2 B2 = 1
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-----------------------------
STATIONARY POINT LOCATION RUN
-----------------------------
OBTAINING INITIAL HESSIAN, HESS=GUESS
DIAGONAL GUESS HESSIAN IN CARTESIAN COORDS IS H(I,I)= 0.3333
PARAMETERS CONTROLLING GEOMETRY SEARCH ARE
METHOD =QA UPHESS =BFGS
NNEG = 0 NFRZ = 0
NSTEP = 20 IFOLOW = 1
HESS =GUESS RESTAR = F
IHREP = 0 HSSEND = F
NPRT = 0 NPUN = 0
OPTTOL = 1.000E-05 RMIN = 1.500E-03
RMAX = 1.000E-01 RLIM = 7.000E-02
DXMAX = 3.000E-01 PURIFY = F
MOVIE = F TRUPD = T
TRMAX = 5.000E-01 TRMIN = 5.000E-02
ITBMAT = 5 STPT = F
STSTEP = 1.000E-02 PROJCT= T
1NSERCH= 0
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.0899124183
H 1.0 0.8928757283 0.0000000000 0.5352858974
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.0899124183
H 1.0 -0.8928757283 0.0000000000 0.5352858974
H 1.0 0.8928757283 0.0000000000 0.5352858974
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.0900000
H 1 1.0900000 2 110.0000000
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 2569 WORDS.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
4 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).
2=A1 3=B1 4=A1 5=B2 6=B1 7=A1
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 16 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 59666 WORDS OF MEMORY.
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 34
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 34
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 6.1221376700
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F
DENSITY MATRIX CONV= 1.00E-06
MEMORY REQUIRED FOR RHF STEP= 30441 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.172577283 -37.172577283 0.380764107 0.000000000
2 1 0 -37.227975620 -0.055398337 0.131481807 0.000000000
3 2 0 -37.231732248 -0.003756628 0.046548652 0.000000000
4 3 0 -37.232193210 -0.000460963 0.016847695 0.000000000
5 0 0 -37.232256853 -0.000063643 0.010114675 0.000000000
6 1 0 -37.232267801 -0.000010947 0.000054437 0.000000000
7 2 0 -37.232267801 -0.000000001 0.000017898 0.000000000
8 3 0 -37.232267801 0.000000000 0.000006281 0.000000000
9 4 0 -37.232267801 0.000000000 0.000002282 0.000000000
10 5 0 -37.232267801 0.000000000 0.000000850 0.000000000
11 6 0 -37.232267801 0.000000000 0.000000322 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
SCF energy at starting geometry.
FINAL RHF ENERGY IS -37.2322678013 AFTER 11 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-10.6188 -0.8205 -0.5149 -0.2795 0.2459
A1 A1 B1 A1 B2
1 C 1 S 0.983734 -0.243675 0.000000 0.165844 0.000000
2 C 1 S 0.063273 0.641661 0.000000 -0.643099 0.000000
3 C 1 X 0.000000 0.000000 0.520733 0.000000 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000
5 C 1 Z 0.011358 0.170910 0.000000 0.766042 0.000000
6 H 2 S -0.016439 0.285809 -0.462541 0.227437 0.000000
7 H 3 S -0.016439 0.285809 0.462541 0.227437 0.000000
6 7
0.7165 0.7715
A1 B1
1 C 1 S -0.217216 0.000000
2 C 1 S 1.114002 0.000000
3 C 1 X 0.000000 1.125147
4 C 1 Y 0.000000 0.000000
5 C 1 Z 0.811131 0.000000
6 H 2 S -0.904459 0.836937
7 H 3 S -0.904459 -0.836937
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
# CORE ORBITALS = 1
# OCCUPIED ORBITALS = 3
# MOLECULAR ORBITALS = 7
# BASIS FUNCTIONS = 7
MEMORY REQUIREMENTS FOR MP2 TRANSFORMATION
MINIMUM= 30393 WORDS, USING 1 ORBITAL PER PASS
MAXIMUM= 30803 WORDS, USING ONLY 1 AO INTEGRAL PASS
EACH ADDITIONAL 205 WORDS REDUCES PASS COUNT BY 1.
MP2 ENERGY/GRADIENT TEI TRANSFORMATION
# OF WORDS AVAILABLE = 99964
# OF WORDS USED = 30813
# OF ORBITALS/PASS = 3
# OF INTEGRAL PASSES = 1
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
PASS # 1 TOOK 0.00 SECONDS.
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2322678013
E(1)= 0.0
E(2)= -0.0329309249
E(MP2)= -37.2651987262 MP2 energy at starting geometry.
DONE WITH -MP2- GRADIENT TEI TRANFORMATION
0 NON-ZERO [IJ|AB] INTEGRALS WRITTEN TO FILE 15
61 NON-ZERO [AI|BJ] INTEGRALS WRITTEN TO FILE 9
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------------------------------------------
SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION
-------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -62.2411641947
TWO ELECTRON ENERGY = 18.8538277985
NUCLEAR REPULSION ENERGY = 6.1221376700
------------------
TOTAL ENERGY = -37.2651987262
ELECTRON-ELECTRON POTENTIAL ENERGY = 18.8538277985
NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.4193932322
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1221376700
------------------
TOTAL POTENTIAL ENERGY = -74.4434277637
TOTAL KINETIC ENERGY = 37.1782290375
VIRIAL RATIO (V/T) = 2.0023392639
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -24.4676467645
BARE H ENERGY= -62.2411641947
ELECTRONIC ENERGY = -43.3544054796
KINETIC ENERGY= 37.1782290375
N-N REPULSION= 6.1221376700
TOTAL ENERGY= -37.2322678096
SIGMA PART(1+2)= -43.3544054796
(K,V1,2)= 37.1782290375 -99.4193932322 18.8867587151
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -37.2322678096 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 2.004857 1.226435 0.911523 1.850338
2 -0.002428 0.386783 0.544238 0.074831
3 -0.002428 0.386783 0.544238 0.074831
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.98927 1.98637
2 C 1 S 1.62082 1.50433
3 C 1 X 0.91152 0.95700
4 C 1 Y 0.00000 0.00000
5 C 1 Z 1.47154 1.50761
6 H 2 S 1.00342 1.02234
7 H 3 S 1.00342 1.02234
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3256159
2 0.3337686 0.6952575
3 0.3337686 -0.0256026 0.6952575
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.993153 0.006847 5.955315 0.044685
2 H 1.003423 -0.003423 1.022342 -0.022342
3 H 1.003423 -0.003423 1.022342 -0.022342
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.090 0.993 1 3 1.090 0.993
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 1.986 1.986 0.000
2 H 1.000 1.000 0.000
3 H 1.000 1.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.515764 1.515764
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------------
CPHF FOR MP2 GRADIENT
---------------------
-MP2- LAGRANGIAN TOOK = 0.001 SECONDS
..... SOLVING CPHF IN THE AO BASIS .....
MAXIMUM Z-VECTOR ERROR= 6.285793E-04
..... INITIATING DIIS PROCEDURE .....
MAXIMUM Z-VECTOR ERROR= 2.405475E-04
MAXIMUM Z-VECTOR ERROR= 1.518176E-04
MAXIMUM Z-VECTOR ERROR= 3.381228E-06
MAXIMUM Z-VECTOR ERROR= 1.704033E-09
MAXIMUM Z-VECTOR ERROR= 1.782098E-11
..... 6 UMP2 DIIS ITERATIONS CARRIED OUT .....
-MP2- CPHF EQUATIONS TOOK = 0.004 SECONDS
-MP2- W2(OCC,OCC) TOOK = 0.000 SECONDS
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE
2.0000 1.9916 1.9904 1.9875 0.0120 0.0098 0.0087
THERE ARE 7.9696 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS.
THERE ARE 0.0304 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS.
THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED.
-----------------------------------------------
MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION
-----------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -62.2304197459
TWO ELECTRON ENERGY = 18.8430833497
NUCLEAR REPULSION ENERGY = 6.1221376700
------------------
TOTAL ENERGY = -37.2651987262
ELECTRON-ELECTRON POTENTIAL ENERGY = 18.8430833497
NUCLEUS-ELECTRON POTENTIAL ENERGY = -99.4496481261
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 6.1221376700
------------------
TOTAL POTENTIAL ENERGY = -74.4844271064
TOTAL KINETIC ENERGY = 37.2192283802
VIRIAL RATIO (V/T) = 2.0012351236
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -24.4347158395
BARE H ENERGY= -62.2304197459
ELECTRONIC ENERGY = -43.3325677927
KINETIC ENERGY= 37.2192283802
N-N REPULSION= 6.1221376700
TOTAL ENERGY= -37.2104301227
SIGMA PART(1+2)= -43.3073680163
(K,V1,2)= 37.2020627336 -99.3791338056 18.8697030557
PI PART(1+2)= -0.0251997764
(K,V1,2)= 0.0171656466 -0.0705143204 0.0281488974
SIGMA SKELETON, ERROR= -37.1852303463 0.0000000000
MIXED PART= 4.75202E-35-1.63318E-35 9.48978E-35-3.10458E-35
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 2.004857 1.226435 0.911523 1.850338
2 -0.002428 0.386783 0.544238 0.074831
3 -0.002428 0.386783 0.544238 0.074831
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.98957 1.98666
2 C 1 S 1.63005 1.51130
3 C 1 X 0.91364 0.95845
4 C 1 Y 0.01199 0.01199
5 C 1 Z 1.45268 1.48986
6 H 2 S 1.00104 1.02087
7 H 3 S 1.00104 1.02087
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3626914
2 0.3176176 0.7082489
3 0.3176176 -0.0248298 0.7082489
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.997927 0.002073 5.958262 0.041738
2 H 1.001037 -0.001037 1.020869 -0.020869
3 H 1.001037 -0.001037 1.020869 -0.020869
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.090 0.975 1 3 1.090 0.975
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 2.034 1.949 0.085
2 H 1.000 0.982 0.018
3 H 1.000 0.982 0.018
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 0.000000 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.477356 1.477356
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
FORMING NON-SEPARABLE PART OF THE MP2 2ND ORDER DENSITY MATRIX...
330 -2DM- ELEMENTS WRITTEN ON FILE 16
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
GRADIENT OF THE ENERGY
----------------------
MP2 MEMORY ALLOCATION FOR 2E- GRADIENT INTEGRALS. ( 3 OCCUPIED MO-S)
MINIMUM MEMORY = 567 (ONE OCCUPIED MO/DERIVATIVE INTEGRAL PASS)
MAXIMUM MEMORY = 959 (ALL OCCUPIED MO-S IN A SINGLE PASS)
MEMORY USED = 959, WITH 1 DERIVATIVE PASSES, 3 MO-S/PASS
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 0/ 0 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 27
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 0 ENERGY= -37.2651987
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 0.0826540
2 H 1.0 0.0192733 0.0000000 -0.0413270
3 H 1.0 -0.0192733 0.0000000 -0.0413270
MAXIMUM GRADIENT = 0.0826540 RMS GRADIENT = 0.0349451
FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.314467
TRIM/QA LAMBDA FOR NON-TS MODES = -0.01607650
TRIM/QA STEP HAS LENGTH = 0.300000
RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000
1NSERCH= 1
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.2150753737
H 1.0 0.9220641025 0.0000000000 0.5978673751
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.2150753737
H 1.0 -0.9220641025 0.0000000000 0.5978673751
H 1.0 0.9220641025 0.0000000000 0.5978673751
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.2292592
H 1 1.2292592 2 97.1976300
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.2292592 * 1.2292592 *
2 H 1.2292592 * 0.0000000 1.8441282 *
3 H 1.2292592 * 1.8441282 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-05
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.218759618 -37.218759618 0.095429883 0.000000000
2 1 0 -37.222549992 -0.003790374 0.036903589 0.000000000
3 2 0 -37.223020882 -0.000470890 0.014076772 0.000000000
4 3 0 -37.223098284 -0.000077402 0.005509680 0.000000000
5 0 0 -37.223111523 -0.000013239 0.003538058 0.000000000
6 1 0 -37.223114310 -0.000002787 0.000138710 0.000000000
7 2 0 -37.223114320 -0.000000009 0.000038473 0.000000000
8 3 0 -37.223114320 -0.000000001 0.000010888 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -37.2231143202 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2231143202
E(1)= 0.0
E(2)= -0.0422631849
E(MP2)= -37.2653775051
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
..... SOLVING CPHF IN THE AO BASIS .....
..... INITIATING DIIS PROCEDURE .....
..... 7 UMP2 DIIS ITERATIONS CARRIED OUT .....
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
NSERCH= 1 ENERGY= -37.2653775
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 -0.0646048
2 H 1.0 -0.0413960 0.0000000 0.0323024
3 H 1.0 0.0413960 0.0000000 0.0323024
MAXIMUM GRADIENT = 0.0646048 RMS GRADIENT = 0.0328091
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001787788
PREDICTED ENERGY CHANGE WAS -0.0164487336 RATIO= 0.011
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.141607
RADIUS OF STEP TAKEN= 0.14161 CURRENT TRUST RADIUS= 0.15000
1NSERCH= 2
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1675635650
H 1.0 0.8886785054 0.0000000000 0.5741114707
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1675635650
H 1.0 -0.8886785054 0.0000000000 0.5741114707
H 1.0 0.8886785054 0.0000000000 0.5741114707
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.1575108
H 1 1.1575108 2 100.3044688
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.1575108 * 1.1575108 *
2 H 1.1575108 * 0.0000000 1.7773570 *
3 H 1.1575108 * 1.7773570 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 2.00E-05
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.235736636 -37.235736636 0.034966640 0.000000000
2 1 0 -37.236215134 -0.000478498 0.013161148 0.000000000
3 2 0 -37.236266214 -0.000051079 0.004923139 0.000000000
4 3 0 -37.236274015 -0.000007802 0.001879806 0.000000000
5 0 0 -37.236275242 -0.000001227 0.001210054 0.000000000
6 1 0 -37.236275474 -0.000000232 0.000005697 0.000000000
7 2 0 -37.236275474 0.000000000 0.000001810 0.000000000
8 3 0 -37.236275474 0.000000000 0.000000605 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -37.2362754739 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2362754739
E(1)= 0.0
E(2)= -0.0374989748
E(MP2)= -37.2737744487
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 8.88%
..... SOLVING CPHF IN THE AO BASIS .....
..... INITIATING DIIS PROCEDURE .....
..... 6 UMP2 DIIS ITERATIONS CARRIED OUT .....
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 9.08%
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 9.17%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 9.27%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 9.37%
NSERCH= 2 ENERGY= -37.2737744
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 -0.0042597
2 H 1.0 -0.0131063 0.0000000 0.0021298
3 H 1.0 0.0131063 0.0000000 0.0021298
MAXIMUM GRADIENT = 0.0131063 RMS GRADIENT = 0.0064184
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0083969436
PREDICTED ENERGY CHANGE WAS -0.0069620313 RATIO= 1.206
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.057006
RADIUS OF STEP TAKEN= 0.05701 CURRENT TRUST RADIUS= 0.20026
1NSERCH= 3
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1678738290
H 1.0 0.8673494841 0.0000000000 0.5742666027
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1678738290
H 1.0 -0.8673494841 0.0000000000 0.5742666027
H 1.0 0.8673494841 0.0000000000 0.5742666027
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.1415198
H 1 1.1415198 2 98.8966453
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.1415198 * 1.1415198 *
2 H 1.1415198 * 0.0000000 1.7346990 *
3 H 1.1415198 * 1.7346990 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 9.56%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 9.76%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 5.00E-06
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.237581795 -37.237581795 0.001358756 0.000000000
2 1 0 -37.237589276 -0.000007480 0.000277276 0.000000000
3 2 0 -37.237589359 -0.000000084 0.000098154 0.000000000
4 3 0 -37.237589367 -0.000000007 0.000038840 0.000000000
5 4 0 -37.237589368 -0.000000001 0.000015275 0.000000000
6 5 0 -37.237589368 0.000000000 0.000006180 0.000000000
7 6 0 -37.237589368 0.000000000 0.000002565 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -37.2375893679 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 10.35%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2375893679
E(1)= 0.0
E(2)= -0.0367793857
E(MP2)= -37.2743687536
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 10.64%
..... SOLVING CPHF IN THE AO BASIS .....
..... INITIATING DIIS PROCEDURE .....
..... 6 UMP2 DIIS ITERATIONS CARRIED OUT .....
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 11.03%
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 11.13%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 11.22%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 11.32%
NSERCH= 3 ENERGY= -37.2743688
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 0.0061311
2 H 1.0 -0.0014919 0.0000000 -0.0030656
3 H 1.0 0.0014919 0.0000000 -0.0030656
MAXIMUM GRADIENT = 0.0061311 RMS GRADIENT = 0.0026000
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0005943049
PREDICTED ENERGY CHANGE WAS -0.0005263884 RATIO= 1.129
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.026356
RADIUS OF STEP TAKEN= 0.02636 CURRENT TRUST RADIUS= 0.08062
1NSERCH= 4
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1750349854
H 1.0 0.8596817473 0.0000000000 0.5778471809
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1750349854
H 1.0 -0.8596817473 0.0000000000 0.5778471809
H 1.0 0.8596817473 0.0000000000 0.5778471809
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.1427529
H 1 1.1427529 2 97.5782940
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.1427529 * 1.1427529 *
2 H 1.1427529 * 0.0000000 1.7193635 *
3 H 1.1427529 * 1.7193635 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 11.52%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 11.71%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-06
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.237435945 -37.237435945 0.005818253 0.000000000
2 1 0 -37.237446257 -0.000010312 0.002151015 0.000000000
3 2 0 -37.237447710 -0.000001453 0.000805040 0.000000000
4 3 0 -37.237447930 -0.000000220 0.000306201 0.000000000
5 4 0 -37.237447964 -0.000000034 0.000117757 0.000000000
6 5 0 -37.237447969 -0.000000005 0.000045627 0.000000000
7 6 0 -37.237447970 -0.000000001 0.000017767 0.000000000
8 7 0 -37.237447970 0.000000000 0.000006941 0.000000000
9 8 0 -37.237447970 0.000000000 0.000002717 0.000000000
10 9 0 -37.237447970 0.000000000 0.000001065 0.000000000
11 10 0 -37.237447970 0.000000000 0.000000418 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -37.2374479704 AFTER 11 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 12.49%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2374479704
E(1)= 0.0
E(2)= -0.0370213356
E(MP2)= -37.2744693060
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 12.69%
..... SOLVING CPHF IN THE AO BASIS .....
..... INITIATING DIIS PROCEDURE .....
..... 6 UMP2 DIIS ITERATIONS CARRIED OUT .....
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 12.98%
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.08%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.18%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.27%
NSERCH= 4 ENERGY= -37.2744693
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 0.0016303
2 H 1.0 0.0000047 0.0000000 -0.0008151
3 H 1.0 -0.0000047 0.0000000 -0.0008151
MAXIMUM GRADIENT = 0.0016303 RMS GRADIENT = 0.0006656
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0001005524
PREDICTED ENERGY CHANGE WAS -0.0000838456 RATIO= 1.199
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.005860
RADIUS OF STEP TAKEN= 0.00586 CURRENT TRUST RADIUS= 0.05000
1NSERCH= 5
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1770096123
H 1.0 0.8583091179 0.0000000000 0.5788344944
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1770096123
H 1.0 -0.8583091179 0.0000000000 0.5788344944
H 1.0 0.8583091179 0.0000000000 0.5788344944
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.1436760
H 1 1.1436760 2 97.2644231
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.1436760 * 1.1436760 *
2 H 1.1436760 * 0.0000000 1.7166182 *
3 H 1.1436760 * 1.7166182 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.47%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.57%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-06
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.237357543 -37.237357543 0.001581838 0.000000000
2 1 0 -37.237358322 -0.000000779 0.000585460 0.000000000
3 2 0 -37.237358429 -0.000000107 0.000218506 0.000000000
4 3 0 -37.237358445 -0.000000016 0.000082914 0.000000000
5 4 0 -37.237358448 -0.000000002 0.000031837 0.000000000
6 5 0 -37.237358448 0.000000000 0.000012324 0.000000000
7 6 0 -37.237358448 0.000000000 0.000004797 0.000000000
8 7 0 -37.237358448 0.000000000 0.000001873 0.000000000
9 8 0 -37.237358448 0.000000000 0.000000733 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -37.2373584484 AFTER 9 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.76%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2373584484
E(1)= 0.0
E(2)= -0.0371153501
E(MP2)= -37.2744737984
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 13.86%
..... SOLVING CPHF IN THE AO BASIS .....
..... INITIATING DIIS PROCEDURE .....
..... 6 UMP2 DIIS ITERATIONS CARRIED OUT .....
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 14.15%
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 14.25%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 14.35%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 14.44%
NSERCH= 5 ENERGY= -37.2744738
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 -0.0000221
2 H 1.0 -0.0000007 0.0000000 0.0000110
3 H 1.0 0.0000007 0.0000000 0.0000110
MAXIMUM GRADIENT = 0.0000221 RMS GRADIENT = 0.0000090
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000044925
PREDICTED ENERGY CHANGE WAS -0.0000045503 RATIO= 0.987
MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP
NR STEP HAS LENGTH = 0.000074
RADIUS OF STEP TAKEN= 0.00007 CURRENT TRUST RADIUS= 0.05000
1NSERCH= 6
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1769839494
H 1.0 0.8583257894 0.0000000000 0.5788216629
COORDINATES OF ALL ATOMS ARE (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1769839494
H 1.0 -0.8583257894 0.0000000000 0.5788216629
H 1.0 0.8583257894 0.0000000000 0.5788216629
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.1436631
H 1 1.1436631 2 97.2684218
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.1436631 * 1.1436631 *
2 H 1.1436631 * 0.0000000 1.7166516 *
3 H 1.1436631 * 1.7166516 * 0.0000000
* ... LESS THAN 3.000
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 14.64%
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141
1 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 14.84%
--------------------------
RHF SCF CALCULATION
--------------------------
DENSITY MATRIX CONV= 1.00E-06
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -37.237359716 -37.237359716 0.000020210 0.000000000
2 1 0 -37.237359716 0.000000000 0.000007476 0.000000000
3 2 0 -37.237359716 0.000000000 0.000002788 0.000000000
4 3 0 -37.237359716 0.000000000 0.000001057 0.000000000
5 4 0 -37.237359716 0.000000000 0.000000406 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -37.2373597161 AFTER 5 ITERATIONS
...... END OF RHF CALCULATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.23%
---------------- ----------------------------------------------------
RHF-MP2 GRADIENT PROGRAM WRITTEN BY A.MARQUEZ, S.MALUENDES, M.DUPUIS,
AND S.P.WEBB
---------------- ----------------------------------------------------
RESULTS OF MOLLER-PLESSET 2ND ORDER CORRECTION ARE
E(0)= -37.2373597161
E(1)= 0.0
E(2)= -0.0371140899
E(MP2)= -37.2744738060
..... DONE WITH MP2 ENERGY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.42%
..... SOLVING CPHF IN THE AO BASIS .....
..... INITIATING DIIS PROCEDURE .....
..... 6 UMP2 DIIS ITERATIONS CARRIED OUT .....
..... DONE WITH MP2 CPHF AND DENSITY .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.62%
..... DONE WITH MP2 2DM .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.71%
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.81%
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 15.91%
NSERCH= 6 ENERGY= -37.2744738
Gradients are zero - geometry optimised.
-----------------------
GRADIENT (HARTREE/BOHR)
-----------------------
ATOM ZNUC DE/DX DE/DY DE/DZ
--------------------------------------------------------------
1 C 6.0 0.0000000 0.0000000 0.0000001
2 H 1.0 0.0000000 0.0000000 -0.0000001
3 H 1.0 0.0000000 0.0000000 -0.0000001
MAXIMUM GRADIENT = 0.0000001 RMS GRADIENT = 0.0000001
1 ***** EQUILIBRIUM GEOMETRY LOCATED *****
COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS)
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1769839494
H 1.0 0.8583257894 0.0000000000 0.5788216629
COORDINATES OF ALL ATOMS ARE (ANGS) Optimised geometry.
ATOM CHARGE X Y Z
------------------------------------------------------------
C 6.0 0.0000000000 0.0000000000 -0.1769839494
H 1.0 -0.8583257894 0.0000000000 0.5788216629
H 1.0 0.8583257894 0.0000000000 0.5788216629
THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS
C
H 1 1.1436631
H 1 1.1436631 2 97.2684218
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
C H H
1 C 0.0000000 1.1436631 * 1.1436631 *
2 H 1.1436631 * 0.0000000 1.7166516 *
3 H 1.1436631 * 1.7166516 * 0.0000000
* ... LESS THAN 3.000
NUCLEAR ENERGY = 5.8607067682
ELECTRONIC ENERGY = -43.0980664842
TOTAL ENERGY = -37.2744738060
------------------
MOLECULAR ORBITALS
------------------
1 2 3 4 5
-10.6290 -0.8111 -0.4741 -0.3008 0.2420
A1 A1 B1 A1 B2
1 C 1 S 0.984116 -0.243319 0.000000 -0.177058 0.000000
2 C 1 S 0.060621 0.657594 0.000000 0.678516 0.000000
3 C 1 X 0.000000 0.000000 0.535993 0.000000 0.000000
4 C 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000
5 C 1 Z 0.011394 0.173247 0.000000 -0.715427 0.000000
6 H 2 S -0.015023 0.279736 -0.474341 -0.252999 0.000000
7 H 3 S -0.015023 0.279736 0.474341 -0.252999 0.000000
6 7
0.6688 0.7009
B1 A1
1 C 1 S 0.000000 -0.199060
2 C 1 S 0.000000 0.991393
3 C 1 X 1.047773 0.000000
4 C 1 Y 0.000000 0.000000
5 C 1 Z 0.000000 0.875902
6 H 2 S 0.786791 -0.855237
7 H 3 S -0.786791 -0.855237
-------------------------------------------------
SCF PROPERTIES...FOR THE UNPERTURBED WAVEFUNCTION
-------------------------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -61.7659738753
TWO ELECTRON ENERGY = 18.6307933012
NUCLEAR REPULSION ENERGY = 5.8607067682
------------------
TOTAL ENERGY = -37.2744738060
Final energy at SCF level (optimised geometry).
ELECTRON-ELECTRON POTENTIAL ENERGY = 18.6307933012
NUCLEUS-ELECTRON POTENTIAL ENERGY = -98.9442458176
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 5.8607067682
------------------
TOTAL POTENTIAL ENERGY = -74.4527457482
TOTAL KINETIC ENERGY = 37.1782719423
VIRIAL RATIO (V/T) = 2.0025875830
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -24.4301590946
BARE H ENERGY= -61.7659738753
ELECTRONIC ENERGY = -43.0980664849
KINETIC ENERGY= 37.1782719423
N-N REPULSION= 5.8607067682
TOTAL ENERGY= -37.2373597168
SIGMA PART(1+2)= -43.0980664849
(K,V1,2)= 37.1782719423 -98.9442458176 18.6679073904
PI PART(1+2)= 0.0000000000
(K,V1,2)= 0.0000000000 0.0000000000 0.0000000000
SIGMA SKELETON, ERROR= -37.2373597168 0.0000000000
MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 2.003979 1.250635 0.918052 1.787688
2 -0.001989 0.374683 0.540974 0.106156
3 -0.001989 0.374683 0.540974 0.106156
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99083 1.98820
2 C 1 S 1.69474 1.59019
3 C 1 X 0.91805 0.95850
4 C 1 Y 0.00000 0.00000
5 C 1 Z 1.35673 1.39291
6 H 2 S 1.01982 1.03510
7 H 3 S 1.01982 1.03510
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3314173
2 0.3144682 0.7349722
3 0.3144682 -0.0296172 0.7349722
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.960354 0.039646 5.929801 0.070199
2 H 1.019823 -0.019823 1.035100 -0.035100
3 H 1.019823 -0.019823 1.035100 -0.035100
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.144 0.996 1 3 1.144 0.996
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 1.991 1.991 0.000
2 H 1.000 1.000 0.000
3 H 1.000 1.000 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.129046 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.376073 1.376073
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 16.69%
-----------------------------------------------
MP2 PROPERTIES...FOR THE 1ST ORDER WAVEFUNCTION
-----------------------------------------------
MP2 NATURAL ORBITAL OCCUPATION NUMBERS ARE
2.0000 1.9903 1.9879 1.9863 0.0132 0.0125 0.0099
THERE ARE 7.9644 ELECTRONS IN PRINCIPAL MP2 NATURAL ORBITALS.
THERE ARE 0.0356 ELECTRONS IN SECONDARY MP2 NATURAL ORBITALS.
THE MP2 NATURAL ORBITALS HAVE BEEN PUNCHED.
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -61.7578049250
TWO ELECTRON ENERGY = 18.6226243509
NUCLEAR REPULSION ENERGY = 5.8607067682
------------------
TOTAL ENERGY = -37.2744738060
Final energy at MP2 level (optimised geometry).
ELECTRON-ELECTRON POTENTIAL ENERGY = 18.6226243509
NUCLEUS-ELECTRON POTENTIAL ENERGY = -98.9823004973
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 5.8607067682
------------------
TOTAL POTENTIAL ENERGY = -74.4989693782
TOTAL KINETIC ENERGY = 37.2244955722
VIRIAL RATIO (V/T) = 2.0013426168
...... PI ENERGY ANALYSIS ......
ENERGY ANALYSIS:
FOCK ENERGY= -24.3930450047
BARE H ENERGY= -61.7578049250
ELECTRONIC ENERGY = -43.0754249649
KINETIC ENERGY= 37.2244955722
N-N REPULSION= 5.8607067682
TOTAL ENERGY= -37.2147181967
SIGMA PART(1+2)= -43.0493909944
(K,V1,2)= 37.2066462834 -98.9093658484 18.6533285706
PI PART(1+2)= -0.0260339705
(K,V1,2)= 0.0178492888 -0.0729346489 0.0290513896
SIGMA SKELETON, ERROR= -37.1886842262 0.0000000000
MIXED PART= 5.45826E-35-1.82986E-35 1.08245E-34-3.53640E-35
...... END OF PI ENERGY ANALYSIS ......
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4
2.000000 2.000000 2.000000 2.000000
1 2.003979 1.250635 0.918052 1.787688
2 -0.001989 0.374683 0.540974 0.106156
3 -0.001989 0.374683 0.540974 0.106156
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 1.99114 1.98850
2 C 1 S 1.70299 1.59646
3 C 1 X 0.92316 0.96256
4 C 1 Y 0.01247 0.01247
5 C 1 Z 1.33703 1.37417
6 H 2 S 1.01661 1.03292
7 H 3 S 1.01661 1.03292
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3
1 5.3712577
2 0.2977647 0.7473670
3 0.2977647 -0.0285252 0.7473670
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.966787 0.033213 5.934160 0.065840
2 H 1.016606 -0.016606 1.032920 -0.032920
3 H 1.016606 -0.016606 1.032920 -0.032920
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.144 0.974 1 3 1.144 0.974
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 2.044 1.947 0.097
2 H 1.000 0.977 0.022
3 H 1.000 0.977 0.022
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.129046 0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 0.000000 1.331565 1.331565
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 17.18%
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -37.2744738060
0.000000000E+00 0.000000000E+00 1.467568050E-07-2.134405952E-08 0.000000000E+00
-7.337822772E-08 2.134405952E-08 0.000000000E+00-7.337822772E-08
0.000000000E+00-1.106284741E-17 1.331564976E+00
......END OF GEOMETRY SEARCH......
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 17.37%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Mar 15 16:54:11 2004
End of calculation.
====== RMS Parallel Job Statistics ======
1 cpus allocated for elapsed time of 5.00 seconds (5.00 total)
CPU time is 0.15 seconds user time, 0.29 seconds system time, total time=0.44
Output file (gzipped) example1.dat can be downloaded here. Output file (gzipped) example1.out can be downloaded here. | |||||||||||||||||||||
| Example 2. Morokuma Energy Decomposition Analysis
The multiple-fragment Kitaura-Morokuma analysis (K. Kitaura and K. Morokuma, Int. J. Quantum Chem., 10, 325 (1976)) has been implemented in GAMESS-US. This analysis is an energy partitioning scheme for the interaction energy between fragments A and B in the molecule A-B. The energy components in the Kitaura-Morokuma analysis are defined as follows: (1) ES (Electrostatic) - the classical Coulombic interaction of the occupied orbitals of one fragment (A) with those of another fragment (B). (2) EX (Exchange) - the interaction between the occupied orbitals of fragment A and the occupied orbitals of fragment B that causes electron delocalisation between the two fragments' occupied orbitals (this is often referred to as the exchange interaction). (3) PL (Polarisation) - the polarisation interaction which causes the mixing of occupied and virtual orbitals. (4) CT (Charge Transfer) - the charge transfer interaction which causes the inter-fragment delocalisation by mixing the occupied orbitals of one fragment with the virtual orbitals of another and vice-versa. (5) MIX - the remaining higher order terms in the interaction energy. The implementation of the analysis is carried out by using an orbital interaction scheme to define the components. In this scheme, the Fock and overlap matrices are determined in the molecular orbital spaces of the constituent fragments and partitioned into ESX, EX', PLX, and CTX blocks. Each energy component can then be obtained by zeroing out the non-related off-diagonal blocks of the Fock and overlap matrices. Full details of this implementation can be found in the paper of Chen and Gordon (W. Chen and M. S. Gordon, J. Phys. Chem., 100, 14316 (1996)).In the following example, a Kitaura-Morokuma Energy Decomposition Analysis is performed on the water-ammonia dimer as provided in the paper of Morokuma and Umeyama*. *H. Umeyama, K. Morokuma, J. Am. Chem. Soc., 99, 1316 (1977).
GAMESS-US can reproduce the literature results with only minor deviations. | |||||||||||||||||||||
Input | |||||||||||||||||||||
example2.inp
$contrl scftyp=rhf runtyp=morokuma coord=zmt $end $system memory=300000 timlim=5 $end $basis gbasis=n31 ngauss=4 $end 4-31G basis set requested. $guess guess=huckel $end Huckel guess (see Example 1). $morokm iatm(1)=3 $end $data water-ammonia dimer Cs H O 1 rOH H 2 rOH 1 aHOH N 2 R 1 aHOH 3 0.0 H 4 rNH 3 aHNaxis 1 180.0 H 4 rNH 3 aHNaxis 5 +120.0 H 4 rNH 3 aHNaxis 5 -120.0 rOH=0.956 aHOH=105.2 rNH=1.0124 aHNaxis=112.1451 ! makes HNH=106.67 Comment to be preceded with an exclamation mark (!). R=2.93 $end
Input file (gzipped) example2.inp can be downloaded here. | |||||||||||||||||||||
Output | |||||||||||||||||||||
$DATA
water-ammonia dimer
CS 0
H 1.0 -1.7463294169 0.8592044229 0.0000000000
N31 4
O 8.0 -1.4761824602 -0.0578324476 0.0000000000
N31 4
H 1.0 -0.5203971455 -0.0375733222 0.0000000000
N31 4
N 7.0 1.4531595609 0.0042588047 0.0000000000
N31 4
H 1.0 1.8545732309 -0.9251608128 0.0000000000
N31 4
H 1.0 1.8247656954 0.4810995387 -0.8120871598
N31 4
$END
$ZMAT IZMAT(1)=
1, 2, 1,
1, 3, 2,
2, 3, 2, 1,
1, 4, 2,
2, 4, 2, 1,
3, 4, 2, 1, 3,
1, 5, 4,
2, 5, 4, 3,
3, 5, 4, 3, 1,
1, 7, 4,
2, 7, 4, 3,
3, 7, 4, 3, 5,
1, 6, 4,
2, 6, 4, 3,
3, 6, 4, 3, 5,
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:11 2004
water-ammonia dimer
E(RHF)= -75.9076380974, E(NUC)= 9.2049132945, 15 ITERS Water.
$VEC
1 1 5.15162172E-04 5.28470956E-03 9.91783055E-01 5.04356560E-02 1.57499896E-03
1 2 2.15308873E-03 0.00000000E+00-2.38358381E-02-2.55628368E-03-3.49454552E-03
1 3 0.00000000E+00 5.15162172E-04 5.28470956E-03
2 1 1.39166770E-01-7.06104373E-03-2.10928749E-01 4.29626551E-01 6.35500826E-02
2 2 8.68755916E-02 0.00000000E+00 5.13257116E-01 3.80992572E-02 5.20832605E-02
2 3 0.00000000E+00 1.39166770E-01-7.06104373E-03
3 1-2.63313083E-01-1.25582629E-01 0.00000000E+00 0.00000000E+00 3.96314350E-01
3 2-2.89906626E-01 0.00000000E+00 0.00000000E+00 2.28982411E-01-1.67502182E-01
3 3 0.00000000E+00 2.63313083E-01 1.25582629E-01
4 1 1.43051901E-01 8.02876898E-02 7.55373771E-02-1.64174089E-01 3.16687657E-01
4 2 4.32925126E-01 0.00000000E+00-3.19598422E-01 2.48001915E-01 3.39028877E-01
4 3 0.00000000E+00 1.43051901E-01 8.02876898E-02
5 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 2 0.00000000E+00 6.24480378E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 3 5.27761193E-01 0.00000000E+00 0.00000000E+00
6 1-5.74462260E-02-9.61394109E-01-8.71915210E-02 9.01047860E-02 1.32541545E-01
6 2 1.81189774E-01 0.00000000E+00 1.14906531E+00 2.69578688E-01 3.68525217E-01
6 3 0.00000000E+00-5.74462260E-02-9.61394109E-01
7 1-3.96602702E-02-1.35267925E+00 0.00000000E+00 0.00000000E+00-2.65941028E-01
7 2 1.94537660E-01 0.00000000E+00 0.00000000E+00-6.46796377E-01 4.73135923E-01
7 3 0.00000000E+00 3.96602702E-02 1.35267925E+00
8 1-9.88571962E-01 5.43955624E-01 0.00000000E+00 0.00000000E+00-1.27438683E-01
8 2 9.32222582E-02 0.00000000E+00 0.00000000E+00-5.45831906E-01 3.99279729E-01
8 3 0.00000000E+00 9.88571962E-01-5.43955624E-01
9 1 9.64136828E-01-5.18997751E-01 6.44897438E-02-2.92919292E-01-2.69291759E-01
9 2-3.68132973E-01 0.00000000E+00 6.13912064E-02-7.28964556E-02-9.96524700E-02
9 3 0.00000000E+00 9.64136828E-01-5.18997751E-01
10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 2 0.00000000E+00-9.73940481E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 3 1.02956492E+00 0.00000000E+00 0.00000000E+00
11 1-3.23323389E-01-6.23576760E-02-5.14633645E-02 3.26181906E-01-5.20390300E-01
11 2-7.11395066E-01 0.00000000E+00 3.29829253E-02 7.12281510E-01 9.73718286E-01
11 3 0.00000000E+00-3.23323389E-01-6.23576760E-02
12 1-1.28242863E-02 8.22165907E-01 0.00000000E+00 0.00000000E+00-8.36563299E-01
12 2 6.11951709E-01 0.00000000E+00 0.00000000E+00 1.24818720E+00-9.13057375E-01
12 3 0.00000000E+00 1.28242863E-02-8.22165907E-01
13 1-4.35757116E-01-5.65527879E-01 4.59871692E-02-1.69709565E+00-1.18327396E-01
13 2-1.61758445E-01 0.00000000E+00 2.66264336E+00 4.69492399E-01 6.41815530E-01
13 3 0.00000000E+00-4.35757116E-01-5.65527879E-01
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:11 2004
water-ammonia dimer
E(RHF)= -56.1024240579, E(NUC)= 11.9540515038, 14 ITERS Ammonia.
$VEC
1 1 9.92651112E-01 5.32794987E-02 2.84635036E-03 6.03321349E-05 0.00000000E+00
1 2-3.08381304E-02-4.63346632E-03-9.82124054E-05 0.00000000E+00-3.19075311E-05
1 3 6.10946528E-03-3.19075310E-05 6.10946528E-03-3.19075310E-05 6.10946528E-03
2 1-1.97781448E-01 3.64972909E-01 1.00550766E-01 2.13130557E-03 0.00000000E+00
2 2 4.98965312E-01 6.61718576E-02 1.40259945E-03 0.00000000E+00 1.37997357E-01
2 3 4.03297624E-03 1.37997357E-01 4.03297624E-03 1.37997357E-01 4.03297624E-03
3 1 0.00000000E+00 0.00000000E+00-9.58022909E-03 4.51976190E-01-1.64719050E-03
3 2 0.00000000E+00-5.80395237E-03 2.73818951E-01-9.97910290E-04-2.98745721E-01
3 3-1.82638424E-01 1.48430183E-01 9.07429049E-02 1.50315538E-01 9.18955190E-02
4 1 0.00000000E+00 0.00000000E+00-3.49065260E-05 1.64682060E-03 4.52077711E-01
4 2 0.00000000E+00-2.11472695E-05 9.97686194E-04 2.73880455E-01-1.08851037E-03
4 3-6.65462006E-04 2.59265639E-01 1.58502246E-01-2.58177129E-01-1.57836784E-01
5 1 6.51995154E-02-1.40471496E-01 5.31822080E-01 1.12726676E-02 0.00000000E+00
5 2-2.59516939E-01 5.19349058E-01 1.10082855E-02 0.00000000E+00 5.57782157E-02
5 3 3.73445561E-02 5.57782157E-02 3.73445561E-02 5.57782157E-02 3.73445561E-02
6 1-1.17407396E-01 8.55087224E-02 1.52380968E-01 3.22991480E-03 0.00000000E+00
6 2 1.71719074E+00 4.34999572E-01 9.22038736E-03 0.00000000E+00-3.47510332E-02
6 3-8.84993149E-01-3.47510332E-02-8.84993149E-01-3.47510332E-02-8.84993149E-01
7 1 0.00000000E+00 0.00000000E+00-6.90770427E-03 3.25891775E-01 3.39959096E-02
7 2 0.00000000E+00-2.23064420E-02 1.05237365E+00 1.09780001E-01 4.39943287E-02
7 3 1.68487039E+00-2.59707543E-02-9.94613538E-01-1.80235744E-02-6.90256849E-01
8 1 0.00000000E+00 0.00000000E+00 7.20426143E-04-3.39882752E-02 3.25964975E-01
8 2 0.00000000E+00 2.32640879E-03-1.09755348E-01 1.05261003E+00-4.58830648E-03
8 3-1.75720416E-01-3.58060530E-02-1.37128035E+00 4.03943595E-02 1.54700076E+00
9 1 0.00000000E+00 0.00000000E+00-2.79770851E-05 1.31990334E-03-2.98096853E-01
9 2 0.00000000E+00 1.11284583E-04-5.25018571E-03 1.18574113E+00-4.23644741E-03
9 3 7.91776568E-04-8.26300999E-01 1.54432683E-01 8.30537446E-01-1.55224460E-01
10 1 0.00000000E+00 0.00000000E+00 6.31713546E-03-2.98029911E-01-1.32019981E-03
10 2 0.00000000E+00-2.51276967E-02 1.18547485E+00 5.25136499E-03 9.56576122E-01
10 3-1.78780635E-01-4.81956932E-01 9.00760162E-02-4.74619190E-01 8.87046189E-02
11 1-3.14944484E-02 1.11228177E-01-1.00613686E+00-2.13263925E-02 0.00000000E+00
11 2 2.84245574E-01 1.13933196E+00 2.41496376E-02 0.00000000E+00-8.70539063E-02
11 3-1.45877981E-01-8.70539063E-02-1.45877981E-01-8.70539063E-02-1.45877981E-01
12 1 9.32056230E-02-5.60071229E-01-2.44571469E-01-5.18401356E-03 0.00000000E+00
12 2 2.81417407E-01-1.61762222E-01-3.42876279E-03 0.00000000E+00 7.85416745E-01
12 3-4.16582808E-01 7.85416745E-01-4.16582808E-01 7.85416745E-01-4.16582808E-01
13 1 0.00000000E+00 0.00000000E+00-1.21286168E-04 5.72204065E-03-1.05434833E+00
13 2 0.00000000E+00 1.47104841E-04-6.94011438E-03 1.27879167E+00 2.98962671E-03
13 3-6.80966103E-03 4.75466603E-01-1.08300019E+00-4.78456230E-01 1.08980985E+00
14 1 0.00000000E+00 0.00000000E+00 2.23432792E-02-1.05411156E+00-5.72332592E-03
14 2 0.00000000E+00-2.70995824E-02 1.27850450E+00 6.94167324E-03-5.50747605E-01
14 3 1.25447247E+00 2.77962895E-01-6.33133573E-01 2.72784710E-01-6.21338894E-01
15 1-2.15726185E-02-1.85877133E+00-9.01690910E-02-1.91125234E-03 0.00000000E+00
15 2 3.45371301E+00 6.94289288E-01 1.47163735E-02 0.00000000E+00-4.16243821E-01
15 3-6.20459109E-01-4.16243821E-01-6.20459109E-01-4.16243821E-01-6.20459109E-01
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:12 2004
water-ammonia dimer
E(RHF)= -132.0243439513, E(NUC)= 39.0032171771, 9 ITERS E3+E4.
$VEC
1 1 7.75772668E-04 4.26649180E-03 9.91831238E-01 5.14766918E-02 1.80913395E-03
1 2 2.02103079E-03 0.00000000E+00-2.70534670E-02-4.47461979E-03-3.15782030E-03
1 3 0.00000000E+00 3.89480207E-04 1.01896315E-02 1.17838581E-04 1.15139594E-03
1 4-6.04517834E-04-1.01960754E-05 0.00000000E+00-2.38985303E-03 2.73067071E-03
1 5 4.24148988E-05 0.00000000E+00 2.98372409E-04-4.64561723E-04 3.10120711E-04
1 6-4.71279969E-04 3.10120711E-04-4.71279969E-04
2 1 2.96996949E-04-1.00888856E-03 5.23095790E-05 9.58408963E-04 2.44886036E-04
2 2-1.02702686E-04 0.00000000E+00-3.26395303E-03-1.94038974E-03 2.96098093E-04
2 3 0.00000000E+00 2.29577633E-04 4.78185681E-03 9.92689442E-01 5.39439529E-02
2 4 2.16731797E-03 6.31146772E-05 0.00000000E+00-3.19149615E-02-2.82111134E-03
2 5-5.26889987E-05 0.00000000E+00 1.09783689E-04 5.78497679E-03 9.51760742E-05
2 6 5.79554866E-03 9.51760742E-05 5.79554866E-03
3 1 1.39833607E-01 5.38700810E-04-2.11067127E-01 4.25007364E-01 6.27060853E-02
3 2 8.62296045E-02 0.00000000E+00 5.25949285E-01 4.35963070E-02 4.93609019E-02
3 3 0.00000000E+00 1.34263957E-01-2.72136269E-02-8.51648196E-03 1.22025021E-02
3 4-1.29334514E-03 6.57104310E-05 0.00000000E+00 2.67578130E-02-1.02533782E-02
3 5 1.93145574E-04 0.00000000E+00 3.43954655E-03 2.20349339E-03 3.41327406E-03
3 6 2.13505833E-03 3.41327406E-03 2.13505833E-03
4 1-8.97147569E-03-1.53856423E-04 1.06397355E-02-2.15002554E-02 1.59908781E-03
4 2-5.46377006E-03 0.00000000E+00-3.07716840E-02-4.83482254E-04-2.90184899E-03
4 3 0.00000000E+00 2.15981700E-03 8.05673417E-03-1.98578150E-01 3.66149119E-01
4 4 9.49390685E-02 2.85689992E-03 0.00000000E+00 5.05384557E-01 6.09248461E-02
4 5 3.13441838E-03 0.00000000E+00 1.36193320E-01 1.29761917E-03 1.36836406E-01
4 6 1.43164400E-03 1.36836406E-01 1.43164400E-03
5 1-2.55085387E-01-1.28139613E-01-2.40842869E-04-1.33486218E-03 3.95831776E-01
5 2-2.68475553E-01 0.00000000E+00 1.48839359E-02 2.38790922E-01-1.55761870E-01
5 3 0.00000000E+00 2.49619177E-01 1.00871211E-01-2.83991663E-03 4.94138653E-03
5 4-8.05099639E-02-5.69968326E-02-1.63296661E-11 1.35014985E-02-7.02395969E-02
5 5-3.71600096E-02-2.82496396E-11 2.08948223E-02 1.67932465E-02-3.20647337E-02
5 6-1.36684791E-02-3.20647337E-02-1.36684791E-02
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 6.75464397E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 3 6.75305774E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 4 0.00000000E+00-1.21614034E-10 4.56024137E-01 0.00000000E+00 0.00000000E+00
6 5-1.31688655E-10 2.83287871E-01 3.87906222E-11-3.07027335E-11 2.56200256E-01
6 6 1.47042749E-01-2.56200256E-01-1.47042749E-01
7 1-3.05070722E-02-1.39374302E-02 1.26475160E-03-3.00224398E-03 5.31031339E-02
7 2-2.75201896E-02 0.00000000E+00-3.20800759E-03 3.29945976E-02-1.36431349E-02
7 3 0.00000000E+00 3.25731787E-02 1.34454504E-02 1.34289671E-04-6.22344996E-04
7 4-2.32744554E-02 4.52974368E-01 1.21254691E-10-1.09794515E-03-1.95605337E-02
7 5 2.84376268E-01 1.22314471E-10-2.94856869E-01-1.63579977E-01 1.43834764E-01
7 6 8.33587667E-02 1.43834764E-01 8.33587667E-02
8 1 1.57849549E-01 1.05013147E-01 7.28256604E-02-1.57956141E-01 2.55691841E-01
8 2 4.23130725E-01 0.00000000E+00-3.01057302E-01 2.19817079E-01 3.27021572E-01
8 3 0.00000000E+00 1.09265565E-01 3.44844313E-02-1.68143900E-02 3.15310275E-02
8 4-1.69945728E-01-1.43228810E-02 0.00000000E+00 7.13357904E-02-1.71543572E-01
8 5-1.99581787E-03 0.00000000E+00-1.29932701E-02-2.04108998E-03-2.66557445E-02
8 6-1.07140708E-02-2.66557445E-02-1.07140708E-02
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2 0.00000000E+00 6.18540199E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 3 5.33817957E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 4 0.00000000E+00 0.00000000E+00-1.05399321E-02 0.00000000E+00 0.00000000E+00
9 5 0.00000000E+00 4.77707737E-03 0.00000000E+00 0.00000000E+00-8.32109780E-03
9 6-4.26412223E-03 8.32109780E-03 4.26412223E-03
10 1 7.84764395E-03-8.72604223E-03 1.29657884E-02-2.92902132E-02 2.22785492E-01
10 2 1.09960130E-01 0.00000000E+00-4.25429525E-02 1.74523169E-01 1.00598745E-01
10 3 0.00000000E+00 7.40680466E-02-3.34838750E-03 5.96675394E-02-1.24302130E-01
10 4 4.93263935E-01 1.00335166E-02 0.00000000E+00-2.46297044E-01 4.81233697E-01
10 5 8.30133348E-03 0.00000000E+00 5.27274865E-02 3.35597300E-02 5.36490335E-02
10 6 3.74386096E-02 5.36490335E-02 3.74386097E-02
11 1-8.42201968E-03-2.34077388E-01-2.11833700E-02 2.76050308E-02 4.69943698E-02
11 2 4.15815849E-02 0.00000000E+00 2.49264530E-01 5.68953541E-02 9.08278250E-02
11 3 0.00000000E+00-6.01546661E-03-1.78808183E-01-1.17649210E-01 9.61823668E-02
11 4 1.25159482E-01 1.04132223E-02 0.00000000E+00 1.66846331E+00 3.70921140E-01
11 5 2.05099112E-02 0.00000000E+00-3.62953880E-02-8.20108982E-01-3.16416010E-02
11 6-8.58365006E-01-3.16416010E-02-8.58365006E-01
12 1 5.38340499E-02 1.44192751E+00 7.69061098E-02-8.04970793E-02 1.55636991E-02
12 2-2.39349916E-01 0.00000000E+00-1.02148568E+00 5.67402088E-02-5.36659368E-01
12 3 0.00000000E+00 4.45203252E-02 2.81412791E-01-1.65463053E-02-8.27127500E-03
12 4 1.05568954E-01-2.56795746E-04 0.00000000E+00 3.64990612E-01 1.77350044E-01
12 5 2.02583960E-02 0.00000000E+00-5.42065839E-03-2.00267049E-01-1.90141086E-02
12 6-2.22300811E-01-1.90141086E-02-2.22300811E-01
13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2 0.00000000E+00 1.93829155E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 3-4.12449652E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 4 0.00000000E+00 0.00000000E+00-3.26908667E-01 0.00000000E+00 0.00000000E+00
13 5-7.76330301E-11-1.05607653E+00-1.02947356E-11-1.54259746E-10 4.69250290E-02
13 6 1.46271879E+00-4.69250290E-02-1.46271879E+00
14 1-2.29241752E-03-1.15694639E-02-3.51146176E-04 2.10752174E-04-1.76273575E-03
14 2 6.05252431E-05 0.00000000E+00 4.44189429E-03-3.88342902E-03 5.93867893E-03
14 3 0.00000000E+00-7.20293595E-05 5.73518247E-03 2.11429294E-03-3.42280610E-03
14 4-8.20350180E-03 3.25568349E-01 0.00000000E+00-2.60687714E-02-2.68078343E-02
14 5 1.05643782E+00-7.75837361E-11 5.74982046E-02 1.70182932E+00-2.81120094E-02
14 6-8.30347171E-01-2.81120095E-02-8.30347171E-01
15 1-2.59934122E-02-8.45938417E-01 4.85866134E-02-8.74990676E-02-3.07307569E-01
15 2 1.14079982E-01 0.00000000E+00-5.99485484E-01-7.46613458E-01 2.84559150E-01
15 3 0.00000000E+00 9.90023075E-02 1.94146289E+00 1.65078734E-02-8.46808103E-02
15 4 2.27547921E-01 7.26514175E-03 0.00000000E+00 1.45884595E-01 4.44648672E-01
15 5-4.55247541E-05 0.00000000E+00-4.99261826E-02-2.11574918E-01-3.86474490E-02
15 6-2.05528238E-01-3.86474490E-02-2.05528238E-01
16 1-2.10122037E-01 3.28414732E-02-9.38880940E-03 3.14006221E-02-2.93707633E-02
16 2-3.42325461E-02 0.00000000E+00 4.96238477E-02-4.34825390E-02 1.55100852E-01
16 3 0.00000000E+00 5.99297292E-02-5.61548721E-02 5.90775537E-04-7.51039886E-03
16 4 3.47837510E-02-3.19872258E-01 1.16349562E-11 3.60903443E-03-6.52811309E-02
16 5 1.18262367E+00-3.22390820E-11 9.30847857E-01-1.55000282E-01-4.60349788E-01
16 6 8.34043104E-02-4.60349788E-01 8.34043105E-02
17 1-1.03666711E-11 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 2 0.00000000E+00-1.00215899E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 3 8.06464273E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 4 0.00000000E+00-1.13055497E-11-3.13356486E-01 0.00000000E+00 0.00000000E+00
17 5 3.33618294E-11 1.18964280E+00 5.91361157E-11-2.69468188E-11-8.17081075E-01
17 6 1.46298999E-01 8.17081075E-01-1.46298999E-01
18 1 6.45555423E-01-4.89302630E-01 1.27339037E-02-8.24647101E-02 7.41837877E-02
18 2 1.15873089E-02 0.00000000E+00-1.38262181E-01 2.84391932E-01-2.88026355E-01
18 3 0.00000000E+00-8.23155452E-01 1.03994408E+00-3.94680682E-02 1.13513739E-01
18 4-4.86833508E-01 8.20832707E-03 0.00000000E+00 2.71429849E-01 9.75746615E-01
18 5 1.13740388E-01 0.00000000E+00-1.59538671E-01-1.68755302E-01-3.93095333E-01
18 6-3.16784090E-02-3.93095333E-01-3.16784090E-02
19 1-9.18306126E-01 3.75676991E-01-3.45122358E-03-3.93721525E-03 3.66835936E-02
19 2 2.33718833E-01 0.00000000E+00-1.56992683E-01-4.98140661E-01 2.68185333E-01
19 3 0.00000000E+00 3.10055674E-01 3.98974859E-01-3.56412181E-02 2.92899877E-02
19 4-6.55520265E-01-5.41461313E-02 0.00000000E+00 4.27629834E-01 1.02656768E+00
19 5-8.20780017E-03 1.09078890E-11-3.53409771E-01-3.14674487E-02-1.74369034E-01
19 6-1.72615510E-01-1.74369034E-01-1.72615510E-01
20 1 3.66410243E-01-2.48359655E-01 3.89962137E-02-2.24127677E-01-1.21663074E-01
20 2-3.68006550E-02 0.00000000E+00-2.58429359E-02-7.92608972E-02-1.25494696E-01
20 3 0.00000000E+00 3.03360582E-01 1.95841608E-01 6.39315207E-02-5.75355374E-01
20 4-6.21866678E-01 1.24928530E-01 0.00000000E+00 6.62503738E-01 5.03825398E-01
20 5-1.15747502E-01 0.00000000E+00 6.90953080E-01-6.76671242E-01 5.03535468E-01
20 6-3.90455496E-01 5.03535468E-01-3.90455496E-01
21 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 2 0.00000000E+00-2.53206107E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 3 2.58526030E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 4 1.09058308E-11 6.39008224E-11-1.00218594E+00-1.34036678E-11-1.24679409E-11
21 5-5.67183151E-11 1.18494810E+00 0.00000000E+00-3.07715181E-11 4.95261859E-01
21 6-1.05957186E+00-4.95261859E-01 1.05957186E+00
22 1 4.84537544E-02-8.85909641E-02-4.37411941E-03 8.33609843E-03-5.57045579E-02
22 2-8.08194638E-02-3.08482286E-11 2.21324967E-02 1.34566057E-01 7.42455703E-02
22 3 3.16088240E-11-1.71509464E-01 1.31399166E-01 1.41798880E-02-1.18584199E-01
22 4-6.35614412E-02-1.01947169E+00-5.67108754E-11 1.19610045E-01 4.42980688E-02
22 5 1.23044600E+00 4.76925629E-11-4.36290099E-01 1.13351843E+00 3.91539721E-01
22 6-7.12641664E-01 3.91539721E-01-7.12641664E-01
23 1 6.68047143E-01-4.15672009E-01 5.13652502E-02-1.97019103E-01-1.57154364E-01
23 2-3.96659149E-01-1.15478014E-11-5.46573728E-04-2.69944899E-01 9.31429967E-02
23 3 1.20627835E-11 1.02276923E+00-4.86966734E-01-4.55956614E-02 1.83924479E-01
23 4-7.55643488E-02-1.07422488E-01 0.00000000E+00 6.14235582E-02 2.21431051E-01
23 5 1.55659395E-01 0.00000000E+00-3.85682989E-01 2.73265331E-01-3.40610330E-01
23 6 1.00712189E-01-3.40610330E-01 1.00712189E-01
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 2 0.00000000E+00-9.39170254E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 3 9.90783450E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 4 0.00000000E+00 1.82621474E-11 3.08363893E-01 0.00000000E+00 0.00000000E+00
24 5-2.41730150E-11-4.73690337E-01 1.57075350E-11-3.06831702E-11-4.06688685E-02
24 6 2.76295435E-01 4.06688685E-02-2.76295435E-01
25 1-3.57982122E-01-1.56217091E-02-4.97285728E-02 3.12990664E-01-5.51060018E-01
25 2-6.64766957E-01 0.00000000E+00 1.08476499E-02 7.30964401E-01 9.31021840E-01
25 3 0.00000000E+00-3.19201534E-01-1.67034342E-02-8.70659934E-04-6.87320264E-02
25 4-1.16828600E-01 1.58217194E-01 0.00000000E+00 1.72286216E-01 1.69394118E-01
25 5-2.74303600E-01 0.00000000E+00-8.26274254E-03-2.14511095E-01 7.50517266E-03
25 6 1.26933837E-02 7.50517266E-03 1.26933837E-02
26 1-6.46001096E-02-8.16623345E-01 4.07962190E-04-1.05712671E-01 7.68007112E-01
26 2-5.63948863E-01 0.00000000E+00 1.48232950E-01-1.09814473E+00 9.10882183E-01
26 3 0.00000000E+00-2.09265029E-01 9.41142909E-01 6.88213572E-03-7.17088175E-01
26 4-3.37357810E-02 2.99588040E-02 0.00000000E+00 1.20249034E+00 3.77119161E-01
26 5-5.35681704E-02 0.00000000E+00-9.75189675E-02-3.23219359E-01-8.25403241E-02
26 6-2.81380450E-01-8.25403241E-02-2.81380450E-01
27 1 1.84885002E-01 6.39367362E-01-3.18470028E-02 7.72333433E-01-1.72412653E-01
27 2 2.80773803E-01 0.00000000E+00-1.01509894E+00 2.98285810E-01-6.35358760E-01
27 3 0.00000000E+00 2.17292134E-01-4.69683948E-01-2.16609812E-02-1.53009956E+00
27 4 3.11845892E-02-8.25198207E-03 0.00000000E+00 2.83183524E+00 3.49362858E-01
27 5 2.57829950E-02 0.00000000E+00-3.56529930E-01-4.42007099E-01-3.63097465E-01
27 6-4.52320682E-01-3.63097465E-01-4.52320682E-01
28 1-4.09344197E-01-3.86704747E-02 2.44449860E-02-1.58520667E+00-3.23345154E-01
28 2 1.39128136E-02 0.00000000E+00 2.87438455E+00 1.05468156E+00 2.50556699E-01
28 3 0.00000000E+00-2.79021429E-01-1.80552387E+00-2.73620714E-02-8.36840326E-01
28 4 2.14018712E-01 1.19807274E-02 0.00000000E+00 1.57174169E+00-4.04728969E-01
28 5-2.79225516E-02 0.00000000E+00-2.35255044E-01-9.11583155E-02-2.26070485E-01
28 6-8.30511344E-02-2.26070485E-01-8.30511344E-02
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:12 2004
water-ammonia dimer
E(RHF)= -132.0503634503, E(NUC)= 39.0032171771, 6 ITERS E6 split, IMOL=1.
$VEC
1 1 1.00000129E+00 6.04732285E-05-9.20575476E-05-5.55466734E-05 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.93687764E-04 2.07347281E-06
1 5-2.16248881E-07 9.61054684E-08 2.17002304E-05-6.68374389E-04 1.11916770E-04
1 6-2.74563361E-08-5.05814758E-06-4.55341925E-04
2 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 1-3.58334618E-06 9.99740438E-01 1.52464549E-02 6.69447434E-03 0.00000000E+00
3 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.39759445E-03 4.49930357E-05
3 5-4.69246486E-06-8.11651959E-07-1.83268371E-04 7.99635671E-04-9.18801128E-04
3 6 2.91954536E-07 5.37837229E-05 1.81799853E-03
4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 2 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 1-3.03927488E-05-1.55318468E-02 1.00084661E+00-1.40986984E-02-1.18745512E-11
5 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.84422572E-04 2.10498994E-04
5 5-2.19536008E-05-3.67612999E-06-8.30058189E-04 8.72539384E-03 1.22573682E-03
5 6 4.45335547E-07 8.20394900E-05 1.03801400E-03
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 2 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
7 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 1-2.30366221E-05-7.00898748E-03 1.51978348E-02 1.00010573E+00 1.57502589E-11
8 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.35401270E-03-8.09358364E-04
8 5 8.44105236E-05 1.61241520E-05 3.64078113E-03 4.54733501E-03 1.01528513E-03
8 6-5.07016249E-06-9.34022845E-04-9.19944378E-05
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.58329052E-11 9.99891664E-01
10 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.01284322E-04
10 5-9.71150393E-04-5.56409912E-03 2.46420690E-05 0.00000000E+00 0.00000000E+00
10 6 1.36779302E-03-7.42480009E-06 0.00000000E+00
11 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 3 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 1-5.47450048E-04-2.47089485E-02 3.98928930E-02 2.90464555E-02 0.00000000E+00
12 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00110356E+00-2.25467480E-02
12 5 2.35147104E-03-1.24805806E-05-2.81807549E-03 4.21264484E-03 3.14832784E-03
12 6 2.85971728E-06 5.26815844E-04 2.80394941E-03
13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 3 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.59796854E-03
14 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.03728634E-01
14 5 9.94587354E-01 4.36942735E-03-1.93512226E-05 0.00000000E+00 0.00000000E+00
14 6 4.08009864E-03-2.21480225E-05 0.00000000E+00
15 1-1.23008401E-05-6.78576607E-04 5.27162450E-04 1.95658431E-03 0.00000000E+00
15 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26835616E-02 9.94315639E-01
15 5-1.03700296E-01-3.02796821E-05-6.83703756E-03 3.59091775E-04 1.60225392E-04
15 6-2.50683760E-05-4.61808473E-03 1.02220187E-03
16 1 2.93497683E-05 3.46563573E-03 6.07984828E-03-1.69686183E-02 0.00000000E+00
16 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.84701279E-03 6.64668374E-03
16 5-6.93203415E-04 4.42678164E-03 9.99552997E-01-2.43953042E-02 6.04337994E-03
16 6-1.06344518E-04-1.95907256E-02-2.95968999E-03
17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.05528355E-02
17 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.48195522E-04
17 5-4.29746019E-03 1.00001558E+00-4.42883031E-03 0.00000000E+00 0.00000000E+00
17 6-1.11286142E-02 6.04095845E-05 0.00000000E+00
18 1-1.22816564E-03-7.26257159E-02 1.18654958E-01 7.73210447E-02 0.00000000E+00
18 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.57707168E-03-6.96159898E-05
18 5 7.26047207E-06 1.06783204E-04 2.41113006E-02 1.01350605E+00 7.59082391E-03
18 6 2.54829744E-05 4.69446144E-03 1.08418684E-02
19 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 3 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
19 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 1 1.36051613E-06-7.71231061E-04-6.32249509E-04-9.53705098E-04 0.00000000E+00
20 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.09885172E-03 1.34160513E-04
20 5-1.39920209E-05-2.25951516E-05-5.10191148E-03-7.47779366E-03 9.98368309E-01
20 6 3.04675422E-04 5.61271593E-02 4.35642412E-03
21 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
21 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.92413400E-03
22 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.28438396E-04
22 5-4.10802103E-03 1.10331440E-02-4.88631065E-05 0.00000000E+00 0.00000000E+00
22 6 9.99930772E-01-5.42793073E-03 0.00000000E+00
23 1 7.21372146E-06-2.29719601E-04-3.38365294E-03 4.72411587E-03 0.00000000E+00
23 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.10710874E-04 4.73273726E-03
23 5-4.93592010E-04 8.72476676E-05 1.97002541E-02-4.82477771E-03-5.60734071E-02
23 6 5.41853605E-03 9.98200089E-01 3.76137169E-03
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
24 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 4 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 4 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 1 2.96425755E-04-8.54965806E-03 2.95492759E-02 2.07235680E-02 0.00000000E+00
27 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.79899230E-04-9.48840234E-04
27 5 9.89575237E-05 1.17785244E-05 2.65955249E-03-4.74726513E-03-4.13302295E-03
27 6-2.22571434E-05-4.10020013E-03 1.00066545E+00
28 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 4 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
28 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:12 2004
water-ammonia dimer
E(RHF)= -132.0531562212, E(NUC)= 39.0032171771, 7 ITERS E6 split, IMOL=2.
$VEC
1 1 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2 2 9.99956335E-01-3.95285682E-04 1.40738222E-05 5.12835587E-08-5.55069991E-04
2 3 8.48390085E-04-9.79138698E-04 9.07376476E-05 2.42632864E-05 0.00000000E+00
2 4 1.21721204E-05-2.53026531E-04 3.45892950E-04 0.00000000E+00 0.00000000E+00
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4 2 1.62843509E-05 9.99473468E-01 4.33525893E-03 1.57959376E-05 1.52737744E-02
4 3 3.72742076E-03-1.82493881E-03-2.93067014E-03-2.83458223E-03 0.00000000E+00
4 4-1.85335411E-04 1.15864729E-03-2.26569281E-04 0.00000000E+00 0.00000000E+00
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6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-5.18228557E-04
6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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7 2-3.73491438E-05-4.60638146E-03 9.99967694E-01 3.64348340E-03 3.15211032E-03
7 3 7.12100932E-04-5.00116808E-04-4.17655909E-04 4.32311894E-04 0.00000000E+00
7 4 5.32629623E-04-2.79129903E-04-1.20383401E-04 0.00000000E+00 0.00000000E+00
7 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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8 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2-3.15595631E-04-1.91514398E-02-3.70910303E-03-1.35144846E-05 9.92085690E-01
9 3 2.90254276E-02-9.29302825E-03-1.94559142E-02-1.77242811E-02 0.00000000E+00
9 4-1.63025853E-03 6.76232160E-03-1.52431389E-03 0.00000000E+00 0.00000000E+00
9 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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10 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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12 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 2-6.18791363E-03-5.90154278E-02-6.43467160E-03-2.34453721E-05-1.43716335E-01
12 3 9.22663578E-01 4.07721363E-01-3.63698309E-03 4.62971252E-03 0.00000000E+00
12 4-2.62293185E-03 3.76800880E-03-2.34999480E-03 0.00000000E+00 0.00000000E+00
12 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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13 5 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
14 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 2 3.07255281E-02 2.44562739E-01-3.16103289E-03-1.15175409E-05 4.65338226E-01
15 3-5.13146095E-01 9.96076758E-01 6.60971233E-03 9.14381519E-04 0.00000000E+00
15 4 2.68356297E-03-1.93691222E-02 2.36783836E-02 0.00000000E+00 0.00000000E+00
15 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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16 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 5 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
16 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 5 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
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18 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
18 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 2-8.10251666E-03-5.42974644E-02 8.42976456E-03 3.07146878E-05-6.57254616E-02
19 3 3.54980808E-02-3.71087449E-02 9.82493327E-01-1.99991258E-01-3.94869700E-11
19 4-2.12117544E-03 3.80006000E-02-1.25945297E-02 0.00000000E+00 0.00000000E+00
19 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
20 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 6 1.00000000E+00 0.00000000E+00 0.00000000E+00
22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 6 0.00000000E+00 1.00000000E+00 0.00000000E+00
23 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 2-1.08062108E-02-7.02725874E-02-2.64334512E-03-9.63129800E-06-7.36522403E-02
23 3 3.20450176E-02-4.36163889E-02 2.03991551E-01 9.78742641E-01-6.07544138E-10
23 4-4.26096507E-02 9.54688794E-02-2.10714317E-02 0.00000000E+00 0.00000000E+00
23 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 2 0.00000000E+00-4.32130263E-11-3.18219782E-05 8.73366437E-03-4.61641103E-11
24 3 3.06262942E-11-2.95457280E-11 1.62616924E-10 5.89266834E-10 1.00003361E+00
24 4-9.15858076E-11 7.22286717E-11-3.41318803E-11 0.00000000E+00 0.00000000E+00
24 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 2 5.87046068E-04 1.16924330E-03-7.72939155E-03-2.81628082E-05-4.78986995E-03
25 3 4.82160043E-03-2.87084728E-03 9.36181825E-03 3.93457161E-02 6.86404247E-11
25 4 9.98819388E-01 2.70056832E-02 7.74542514E-03 0.00000000E+00 0.00000000E+00
25 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 2 1.67356547E-02 1.12378407E-01 1.88271720E-03 6.85986579E-06 1.50622609E-01
26 3-6.78086505E-02 8.12780397E-02-7.10792622E-02-9.86832631E-02 0.00000000E+00
26 4-2.38486156E-02 9.97703841E-01 1.28243281E-01 0.00000000E+00 0.00000000E+00
26 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 6 0.00000000E+00 0.00000000E+00 1.00000000E+00
28 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 2-1.63526976E-02-1.21556898E-01 1.09711340E-03 3.99744019E-06-1.94242757E-01
28 3 8.21712575E-02-1.02832087E-01 4.48375580E-02 4.77793927E-02 1.92401457E-11
28 4-5.40396360E-03-1.52874076E-01 1.00442059E+00 0.00000000E+00 0.00000000E+00
28 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:12 2004
water-ammonia dimer
E(RHF)= -132.0341842892, E(NUC)= 39.0032171771, 9 ITERS E1+E2.
$VEC
1 1 5.08159614E-04 5.29943521E-03 9.91778224E-01 5.04550332E-02 1.48472956E-03
1 2 2.14111983E-03 0.00000000E+00-2.38324852E-02-2.51890399E-03-3.49219601E-03
1 3 0.00000000E+00 5.20423067E-04 5.26427932E-03 0.00000000E+00 0.00000000E+00
1 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.92648562E-01 5.32629180E-02
2 4 2.63079039E-03 7.88854544E-05 0.00000000E+00-3.07730373E-02-4.53913864E-03
2 5-1.08959646E-04 0.00000000E+00-2.36471589E-05 6.07527368E-03-2.73419665E-05
2 6 6.08909834E-03-2.73419665E-05 6.08909834E-03
3 1 1.41336017E-01-3.64312333E-03-2.11499622E-01 4.29383176E-01 6.07167119E-02
3 2 8.69132521E-02 0.00000000E+00 5.18722895E-01 3.66285917E-02 5.09015167E-02
3 3 0.00000000E+00 1.31265456E-01-1.26462928E-02 0.00000000E+00 0.00000000E+00
3 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.98751313E-01 3.65882136E-01
4 4 9.61112103E-02 2.90086446E-03 0.00000000E+00 5.05921313E-01 5.80908343E-02
4 5 3.10150420E-03 0.00000000E+00 1.36348425E-01 2.34228133E-03 1.37005056E-01
4 6 2.48988594E-03 1.37005056E-01 2.48988594E-03
5 1-2.65930037E-01-1.35183731E-01-5.36164658E-03 1.04405257E-02 3.98723324E-01
5 2-2.92261195E-01 0.00000000E+00 3.01483692E-02 2.36542420E-01-1.70353748E-01
5 3 0.00000000E+00 2.47982459E-01 1.07550401E-01 0.00000000E+00 0.00000000E+00
5 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 4-4.57079653E-11 1.20002874E-09 4.56092134E-01 0.00000000E+00-3.85356070E-11
6 5 6.99776910E-10 2.82109331E-01-8.16793036E-10-5.04143245E-10 2.56275589E-01
6 6 1.48373541E-01-2.56275588E-01-1.48373540E-01
7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.73271001E-04-1.39247545E-03
7 4-1.20637790E-02 4.56671070E-01-1.19871319E-09-3.18855525E-03-9.80996059E-03
7 5 2.85700450E-01-6.90948082E-10-2.95093517E-01-1.65790824E-01 1.46901246E-01
7 6 8.52613228E-02 1.46901247E-01 8.52613237E-02
8 1 1.41613086E-01 8.50659440E-02 7.31666075E-02-1.57536250E-01 3.30044712E-01
8 2 4.25643783E-01 0.00000000E+00-3.08963077E-01 2.64948200E-01 3.35014858E-01
8 3 0.00000000E+00 1.38074269E-01 6.27347717E-02 0.00000000E+00 0.00000000E+00
8 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.12268602E-02-1.23958347E-01
9 4 5.23811232E-01 1.31380934E-02 1.08272031E-11-2.48899387E-01 5.34020083E-01
9 5 8.19137046E-03 0.00000000E+00 5.56587018E-02 2.51987058E-02 5.99210036E-02
9 6 3.11612339E-02 5.99210036E-02 3.11612339E-02
10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 2 0.00000000E+00 6.21316683E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 3 5.31099320E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.18158534E-01 9.43664083E-02
11 4 1.39248185E-01 1.03001369E-02 0.00000000E+00 1.70973081E+00 4.35731943E-01
11 5 2.35864092E-02 0.00000000E+00-3.87656634E-02-8.56379651E-01-3.57936748E-02
11 6-8.96973704E-01-3.57936748E-02-8.96973704E-01
12 1-5.35895414E-02-1.07898781E+00-8.65949437E-02 8.56558151E-02 9.25035764E-02
12 2 1.95346903E-01 0.00000000E+00 1.15126501E+00 2.08385914E-01 4.11559024E-01
12 3 0.00000000E+00-4.76715797E-02-8.49221664E-01 0.00000000E+00 0.00000000E+00
12 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 4 0.00000000E+00-2.84419979E-11-3.27043287E-01 1.21111651E-11 0.00000000E+00
13 5-1.33572988E-10-1.05581747E+00-1.27636145E-11-2.66410635E-10 4.57757191E-02
13 6 1.46325038E+00-4.57757191E-02-1.46325038E+00
14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04475008E-03-3.44902561E-03
14 4-8.03514722E-03 3.25688996E-01-2.85655045E-11-2.53486761E-02-2.80893466E-02
14 5 1.05618466E+00-1.34209379E-10 5.62897129E-02 1.70258626E+00-2.74267250E-02
14 6-8.30576198E-01-2.74267251E-02-8.30576198E-01
15 1-2.93264955E-02-1.27135485E+00 7.38831416E-03-6.91177289E-03-2.57548293E-01
15 2 1.78220186E-01 0.00000000E+00-1.03802053E-01-6.66375975E-01 4.45834461E-01
15 3 0.00000000E+00 2.78185482E-02 1.45315639E+00 0.00000000E+00 0.00000000E+00
15 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.79655352E-04-6.32228826E-03
16 4 3.99023832E-02-3.17200744E-01-3.16147255E-11 3.07232324E-03-5.58403410E-02
16 5 1.19753763E+00 1.62522086E-10 9.46065346E-01-1.66154317E-01-4.75353270E-01
16 6 8.62623687E-02-4.75353270E-01 8.62623687E-02
17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 4 0.00000000E+00 3.56947117E-11-3.10666411E-01 0.00000000E+00 0.00000000E+00
17 5-1.66018857E-10 1.19368663E+00-9.87943995E-11 0.00000000E+00-8.23841475E-01
17 6 1.49773201E-01 8.23841475E-01-1.49773201E-01
18 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.19724033E-02 1.52258125E-01
18 4-1.00890652E+00-2.63091658E-02 0.00000000E+00 2.05799790E-01 1.11623407E+00
18 5 5.55044086E-02 0.00000000E+00-5.22054042E-02-1.35111128E-01-9.96508010E-02
18 6-1.19432970E-01-9.96508010E-02-1.19432970E-01
19 1 1.07436097E+00-5.71444672E-01 5.51175033E-03-2.00564995E-02 1.04939058E-01
19 2-1.22527802E-01 0.00000000E+00-1.33462713E-03 5.38626187E-01-4.20915429E-01
19 3 0.00000000E+00-8.98579618E-01 4.76991219E-01 0.00000000E+00 0.00000000E+00
19 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.25013443E-02-5.62572754E-01
20 4-2.49971607E-01-3.73641838E-02-4.20868652E-11 2.94485664E-01-1.53136060E-01
20 5 3.84422853E-02 5.38102939E-11 7.71022968E-01-3.84550190E-01 7.89921270E-01
20 6-4.38668232E-01 7.89921270E-01-4.38668232E-01
21 1 8.60416295E-01-4.77803549E-01 6.38841438E-02-2.94339551E-01-2.91067272E-01
21 2-3.80246734E-01 0.00000000E+00 6.62446342E-02-1.07489360E-01-3.21378065E-02
21 3 0.00000000E+00 1.03977634E+00-5.44718258E-01 0.00000000E+00 0.00000000E+00
21 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.63415473E-11
22 4 4.24267500E-11-1.42681162E-09-1.04920995E+00 0.00000000E+00-1.34303583E-11
22 5 1.72750148E-09 1.27168902E+00-8.51626254E-10 1.76442297E-09 4.85498151E-01
22 6-1.09361875E+00-4.85498150E-01 1.09361875E+00
23 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.86818053E-03 1.13683782E-02
23 4 2.48605996E-02-1.04626278E+00 1.43135983E-09 3.13239854E-03-1.50301564E-02
23 5 1.26452786E+00-1.73559923E-09-5.90729958E-01 1.27383634E+00 2.58477362E-01
23 6-6.22498631E-01 2.58477364E-01-6.22498634E-01
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 2 0.00000000E+00-9.75961773E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 3 1.02784693E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 1-3.38343777E-01-3.12881125E-02-5.34530343E-02 3.42620327E-01-5.29554003E-01
25 2-6.90546299E-01 0.00000000E+00 1.58560140E-02 7.39575714E-01 9.49059687E-01
25 3 0.00000000E+00-3.53188291E-01-5.62427467E-02 0.00000000E+00 0.00000000E+00
25 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 1-5.39486403E-03 8.13826905E-01 1.34452056E-03-8.23412318E-03-8.28534893E-01
26 2 6.27123242E-01 0.00000000E+00-2.93282925E-03 1.22693967E+00-9.28252317E-01
26 3 0.00000000E+00 2.42446611E-02-8.07851280E-01 0.00000000E+00 0.00000000E+00
26 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 3 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.23305068E-02-1.85562367E+00
27 4-1.06293898E-01 1.19501712E-03 0.00000000E+00 3.46155374E+00 7.20721400E-01
27 5 8.04405387E-03 0.00000000E+00-4.19558925E-01-6.29631504E-01-4.19316125E-01
27 6-6.22329033E-01-4.19316125E-01-6.22329033E-01
28 1-4.38069637E-01-5.63009441E-01 4.57486844E-02-1.69434448E+00-1.18224141E-01
28 2-1.63809604E-01 0.00000000E+00 2.65973250E+00 4.75809934E-01 6.44900796E-01
28 3 0.00000000E+00-4.48009251E-01-5.59170147E-01 0.00000000E+00 0.00000000E+00
28 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:12 2004
water-ammonia dimer
E(RHF)= -132.0334668637, E(NUC)= 39.0032171771, 8 ITERS E2 split, IMOL=1.
$VEC
1 1 9.99999997E-01 7.98190584E-06 2.95369736E-05 3.54953185E-05 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 3 9.83795451E-06-1.89184966E-05-1.23719605E-05-1.42112541E-05 0.00000000E+00
1 4 3.64202934E-05 3.80305145E-05 1.40191807E-06 0.00000000E+00 0.00000000E+00
1 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 1-8.27577695E-06 9.99920902E-01 1.01772118E-02 5.48452038E-03 0.00000000E+00
3 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 3-1.07325355E-03 3.72210423E-03 1.95089906E-03 1.74624519E-03 0.00000000E+00
3 4-6.34172143E-04-1.22317875E-03-8.79888212E-04 0.00000000E+00 0.00000000E+00
3 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 2 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 1-2.93499424E-05-1.00268628E-02 9.99647443E-01-1.56774598E-02 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 3 1.57087693E-02-5.42292632E-03-5.75567308E-03-6.99155562E-03 0.00000000E+00
5 4 2.21591122E-04 6.26545069E-04 2.07091747E-04 0.00000000E+00 0.00000000E+00
5 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 2 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
7 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 1-3.63003108E-05-5.57009381E-03 1.53780834E-02 9.99735876E-01 0.00000000E+00
8 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 3 8.01282716E-03-1.22546550E-02-5.28937026E-03-3.08942734E-03 0.00000000E+00
8 4-2.22707454E-03 1.75864522E-03-8.41858600E-04 0.00000000E+00 0.00000000E+00
8 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.99995359E-01
10 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.04654499E-03
10 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
11 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 1-7.31078902E-06 9.54606962E-04-1.52632982E-02-6.77779150E-03 0.00000000E+00
12 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 3 9.96968003E-01 7.51475330E-02 3.97709227E-03 9.64806804E-03 0.00000000E+00
12 4-2.66131644E-03-2.92322778E-03 1.81662156E-03 0.00000000E+00 0.00000000E+00
12 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
12 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 5 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
14 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 1 1.83537078E-05-3.87649005E-03 6.60369289E-03 1.25878023E-02 0.00000000E+00
15 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 3-7.47945740E-02 9.96931643E-01-1.27146625E-02-8.49351206E-03 0.00000000E+00
15 4 2.42404866E-04 9.06054944E-03 1.65366116E-04 0.00000000E+00 0.00000000E+00
15 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 5 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
16 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 5 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
18 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 1 1.12547125E-05-1.92801222E-03 5.34302314E-03 5.08771668E-03 0.00000000E+00
19 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 3-3.94959715E-03 1.15951682E-02 9.96432757E-01-8.28613358E-02 0.00000000E+00
19 4-5.30951557E-03 4.73084884E-04 4.37589791E-03 0.00000000E+00 0.00000000E+00
19 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
20 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 1 1.59511501E-05-2.05041233E-03 7.69272354E-03 3.52424398E-03 0.00000000E+00
21 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 3-1.05502153E-02 8.63906380E-03 8.24731254E-02 9.96141002E-01 0.00000000E+00
21 4-2.44832158E-02 1.04728347E-03 6.24654807E-03 0.00000000E+00 0.00000000E+00
21 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 6 1.00000000E+00 0.00000000E+00 0.00000000E+00
23 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 6 0.00000000E+00 1.00000000E+00 0.00000000E+00
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.04654499E-03
24 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.99995359E-01
24 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 1-3.68196775E-05 5.95753151E-04-2.19131667E-05 2.29341218E-03 0.00000000E+00
25 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 3 2.46722489E-03 3.65037090E-05 7.28497723E-03 2.39315765E-02 0.00000000E+00
25 4 9.99484455E-01 1.92659493E-02 4.70656761E-03 0.00000000E+00 0.00000000E+00
25 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 1-3.74659868E-05 1.26799431E-03-7.55465036E-04-1.92710961E-03 0.00000000E+00
26 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 3 3.53485129E-03-8.80042186E-03-5.50868995E-04-1.34190450E-03 0.00000000E+00
26 4-1.92344881E-02 9.99765341E-01-1.16501293E-03 0.00000000E+00 0.00000000E+00
26 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 6 0.00000000E+00 0.00000000E+00 1.00000000E+00
28 1-1.44274114E-06 8.96069564E-04-2.30702650E-04 8.02657551E-04 0.00000000E+00
28 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 3-1.72057993E-03-4.22438213E-04-4.91726878E-03-5.99004679E-03 0.00000000E+00
28 4-4.54826120E-03 1.06958381E-03 9.99956734E-01 0.00000000E+00 0.00000000E+00
28 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
$END
--- CLOSED SHELL ORBITALS --- GENERATED AT Mon Mar 15 17:09:12 2004
water-ammonia dimer
E(RHF)= -132.0329828588, E(NUC)= 39.0032171771, 9 ITERS E2 split, IMOL=2.
$VEC
1 1 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 2 9.99999986E-01-1.45874630E-05 1.06932155E-05 3.89618104E-08 9.51124354E-05
2 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.26769140E-05 6.36721498E-06
2 5-6.64056812E-07 1.31121787E-08 2.96068803E-06-1.25023611E-04 3.43118245E-05
2 6-8.16383173E-08-1.50393745E-05 1.03690099E-05
3 1 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 2 1.37740723E-05 9.99929999E-01 2.85991220E-03 1.04203753E-05 1.12102429E-02
4 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.27565782E-03 1.08078695E-04
4 5-1.12718672E-05-2.51314344E-06-5.67459465E-04 1.92338550E-03-4.38703984E-04
4 6 1.42360317E-06 2.62255520E-04 4.75669164E-04
5 1 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
5 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 2 0.00000000E+00 0.00000000E+00-3.64347966E-03 9.99967457E-01 3.47932291E-11
6 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
6 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.17444446E-04
6 5 6.87911127E-03 1.25800406E-03-5.57166034E-06 0.00000000E+00 0.00000000E+00
6 6 1.54589829E-03-8.39164385E-06 0.00000000E+00
7 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 2-1.12136634E-05-2.90741262E-03 9.99927087E-01 3.64333256E-03 4.22682997E-03
7 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.27284744E-03 9.54106755E-03
7 5-9.95068207E-04-1.03853052E-05-2.34490982E-03 5.41254266E-04 2.55226305E-04
7 6-9.54682844E-06-1.75870591E-03 2.99150066E-04
8 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
8 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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8 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
8 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00
9 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
9 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 2-9.41999544E-05-1.12071497E-02-4.31097773E-03-1.57075069E-05 9.99811197E-01
10 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
10 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.96478068E-03 1.95808483E-03
10 5-2.04214804E-04-7.62671007E-06-1.72208658E-03 1.02886414E-02-1.04691400E-04
10 6 1.20874156E-06 2.22673664E-04 4.61755204E-03
11 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 2-2.07912548E-05 1.38026578E-03-2.07647537E-03-7.56584288E-06-1.00128363E-02
11 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
11 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.99775079E-01-1.65773141E-02
11 5 1.72890007E-03-1.10330673E-05-2.49123135E-03 6.90876317E-03 2.03024018E-03
11 6 2.07492168E-06 3.82241040E-04 2.70486419E-03
12 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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13 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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13 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
13 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.03726788E-01
13 5 9.94569655E-01 3.44427611E-03-1.52539702E-05 0.00000000E+00 0.00000000E+00
13 6 3.48147993E-03-1.88985402E-05 0.00000000E+00
14 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 2-6.48846171E-06-3.82724625E-05-9.64035093E-03-3.51259241E-05-2.19186980E-03
14 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
14 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66086584E-02 9.94396237E-01
14 5-1.03708702E-01-2.41544658E-05-5.45397935E-03 3.00898985E-04 1.78064422E-04
14 6-2.19688256E-05-4.04708650E-03 8.89099330E-04
15 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 3 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
15 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 2-7.43528497E-06 6.06786059E-04 2.26961694E-03 8.26982963E-06 2.03079227E-03
16 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
16 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.82070453E-03 5.35443217E-03
16 5-5.58430428E-04 4.42600970E-03 9.99378678E-01-3.07035118E-02 4.06452523E-03
16 6-7.86973320E-05-1.44975704E-02-2.58348062E-03
17 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 2 0.00000000E+00 0.00000000E+00 4.45100710E-06-1.22152607E-03 0.00000000E+00
17 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
17 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.55170031E-04
17 5-3.40549858E-03 9.99949409E-01-4.42853733E-03 0.00000000E+00 0.00000000E+00
17 6-8.26740246E-03 4.48780669E-05 0.00000000E+00
18 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 2 1.25639470E-04-1.80402221E-03-4.13593195E-04-1.50695999E-06-1.02618851E-02
18 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
18 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-6.99011861E-03-4.25343128E-05
18 5 4.43604023E-06 1.36506733E-04 3.08227777E-02 9.99273305E-01 5.78311024E-03
18 6 2.22193216E-05 4.09323329E-03 1.71752296E-02
19 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
19 3 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
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19 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 2-3.45534100E-05 4.35125273E-04-2.04214888E-04-7.44078073E-07 1.66923555E-04
20 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
20 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01550524E-03-4.77017468E-05
20 5 4.97496472E-06-1.68625154E-05-3.80750173E-03-5.83205808E-03 9.99540416E-01
20 6 1.59414766E-04 2.93673189E-02 1.91228442E-03
21 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00
21 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
21 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 2 0.00000000E+00 0.00000000E+00 5.58173330E-06-1.53192006E-03 0.00000000E+00
22 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
22 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.65188677E-04
22 5-3.50155999E-03 8.25351184E-03-3.65527799E-05 0.00000000E+00 8.82584160E-11
22 6 9.99943835E-01-5.42800316E-03 0.00000000E+00
23 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 2 1.53821648E-05-2.63532895E-04 1.76135513E-03 6.41770457E-06-1.70688395E-04
23 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
23 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.92567898E-04 4.12594644E-03
23 5-4.30307897E-04 6.40586616E-05 1.44642523E-02-4.42458623E-03-2.93409537E-02
23 6 5.42518974E-03 9.99425548E-01 3.00107268E-03
24 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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24 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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24 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 4 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
25 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 4 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
26 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 2-1.20344807E-05-3.94272690E-04-2.58367580E-04-9.41387453E-07-4.41331542E-03
27 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
27 4 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.63378570E-03-8.49098415E-04
27 5 8.85551364E-05 9.02236636E-06 2.03722119E-03-1.72881524E-02-1.91754122E-03
27 6-1.71635996E-05-3.16187012E-03 9.99827950E-01
28 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 4 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00
28 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
28 6 0.00000000E+00 0.00000000E+00 0.00000000E+00
$END
/usr/local/bin/logusage_rmsp prun -n 4 /home/columbus_chem/ccwp/gamess-us17/gamess.17.x example2
******************************************************
* GAMESS VERSION = 3 JUL 2003 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** COMPAQ (DEC) VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE,
GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV,
GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL,
MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB.
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO
NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA
ODENSE UNIVERSITY: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
PARALLEL VERSION RUNNING WITH 4 PROCESSORS
EXECUTION OF GAMESS BEGUN Mon Mar 15 17:09:11 2004
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $contrl scftyp=rhf runtyp=morokuma coord=zmt $end
INPUT CARD> $system memory=300000 timlim=5 $end
INPUT CARD> $basis gbasis=n31 ngauss=4 $end
INPUT CARD> $guess guess=huckel $end
INPUT CARD> $morokm iatm(1)=3 $end
INPUT CARD> $data
INPUT CARD>water-ammonia dimer
INPUT CARD>Cs
INPUT CARD>
INPUT CARD>H
INPUT CARD>O 1 rOH
INPUT CARD>H 2 rOH 1 aHOH
INPUT CARD>N 2 R 1 aHOH 3 0.0
INPUT CARD>H 4 rNH 3 aHNaxis 1 180.0
INPUT CARD>H 4 rNH 3 aHNaxis 5 +120.0
INPUT CARD>H 4 rNH 3 aHNaxis 5 -120.0
INPUT CARD>
INPUT CARD>rOH=0.956
INPUT CARD>aHOH=105.2
INPUT CARD>rNH=1.0124
INPUT CARD>aHNaxis=112.1451 ! makes HNH=106.67
INPUT CARD>R=2.93
INPUT CARD> $end
INPUT CARD>
..... DONE SETTING UP THE RUN .....
300000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=N31 IGAUSS= 4 POLAR=NONE
NDFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F
RUN TITLE
---------
water-ammonia dimer
THE POINT GROUP OF THE MOLECULE IS CS
THE ORDER OF THE PRINCIPAL AXIS IS 0
YOUR FULLY SUBSTITUTED Z-MATRIX IS
H
O 1 0.9560000
H 2 0.9560000 1 105.2000
N 2 2.9300000 1 105.2000 3 0.0000 0
H 4 1.0124000 3 112.1451 1 180.0000 0
H 4 1.0124000 3 112.1451 5 120.0000 0
H 4 1.0124000 3 112.1451 5 -120.0000 0
THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2)
IXX= 3.458 IYY= 79.278 IZZ= 80.077
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
H 1.0 -3.3000840823 1.6236609267 0.0000000000
O 8.0 -2.7895803577 -0.1092874791 0.0000000000
H 1.0 -0.9834080097 -0.0710032835 0.0000000000
N 7.0 2.7460733865 0.0080479740 0.0000000000
H 1.0 3.5046352305 -1.7483004308 0.0000000000
H 1.0 3.4483071561 0.9091463010 1.5346222103
H 1.0 3.4483071561 0.9091463010 -1.5346222103
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
H O H N
1 H 0.0000000 0.9560000 * 1.5189208 * 3.3117460
2 O 0.9560000 * 0.0000000 0.9560000 * 2.9300000 *
3 H 1.5189208 * 0.9560000 * 0.0000000 1.9740000 *
4 N 3.3117460 2.9300000 * 1.9740000 * 0.0000000
5 H 4.0187634 3.4418297 2.5354084 * 1.0124000 *
6 H 3.6817345 3.4418297 2.5354084 * 1.0124000 *
7 H 3.6817345 3.4418297 2.5354084 * 1.0124000 *
H H H
1 H 4.0187634 3.6817345 3.6817345
2 O 3.4418297 3.4418297 3.4418297
3 H 2.5354084 * 2.5354084 * 2.5354084 *
4 N 1.0124000 * 1.0124000 * 1.0124000 *
5 H 0.0000000 1.6241743 * 1.6241743 *
6 H 1.6241743 * 0.0000000 1.6241743 *
7 H 1.6241743 * 1.6241743 * 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 18.7311370 0.033494604338
1 S 2 2.8253944 0.234726953484
1 S 3 0.6401217 0.813757326146
2 S 4 0.1612778 1.000000000000
O
3 S 5 883.2728600 0.017550627993
3 S 6 133.1292800 0.122829222950
3 S 7 29.9064079 0.434883583824
3 S 8 7.9786772 0.560010803774
4 L 9 16.1944466 -0.113401002915 0.068545274708
4 L 10 3.7800860 -0.177286465867 0.331225435037
4 L 11 1.0709836 1.150407929135 0.734607878083
5 L 12 0.2838798 1.000000000000 1.000000000000
H
6 S 13 18.7311370 0.033494604338
6 S 14 2.8253944 0.234726953484
6 S 15 0.6401217 0.813757326146
7 S 16 0.1612778 1.000000000000
N
8 S 17 671.2795030 0.017598251115
8 S 18 101.2016620 0.122846241104
8 S 19 22.6999659 0.433782141366
8 S 20 6.0406090 0.561418217474
9 L 21 12.3935997 -0.117489299136 0.064020344327
9 L 22 2.9223828 -0.213994016248 0.311202555132
9 L 23 0.8325281 1.174502111359 0.752748239319
10 L 24 0.2259642 1.000000000000 1.000000000000
H
11 S 25 18.7311370 0.033494604338
11 S 26 2.8253944 0.234726953484
11 S 27 0.6401217 0.813757326146
12 S 28 0.1612778 1.000000000000
H
15 S 29 18.7311370 0.033494604338
15 S 30 2.8253944 0.234726953484
15 S 31 0.6401217 0.813757326146
16 S 32 0.1612778 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 16
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 28
NUMBER OF ELECTRONS = 20
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 10
NUMBER OF OCCUPIED ORBITALS (BETA ) = 10
TOTAL NUMBER OF ATOMS = 7
THE NUCLEAR REPULSION ENERGY IS 39.0032171771
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=MOROKUMA EXETYP=RUN Morokuma Decomposition Analysis requested.
MPLEVL= 0 CITYP =NONE CCTYP =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =ZMT
ECP =NONE RELWFN=NONE LOCAL =NONE
ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=POPLE QMTTOL= 1.0E-06
UNDOCUMENTED OPTION -NOSO- SELECTED
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 300000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 4 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 300000 WORDS.
TIMLIM= 300.0 SECONDS.
COREFL=F KDIAG= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
SOSCF IN EFFECT
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0 CUTOFF = 1.0E-09
MPTRAN = 0 DIRTRF = F
AOINTS =DIST
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
--- ENCODED Z MATRIX ---
COORD TYPE I J K L M N
1 1 2 1
2 1 3 2
3 2 3 2 1
4 1 4 2
5 2 4 2 1
6 3 4 2 1 3
7 1 5 4
8 2 5 4 3
9 3 5 4 3 1
10 1 7 4
11 2 7 4 3
12 3 7 4 3 5
13 1 6 4
14 2 6 4 3
15 3 6 4 3 5
THE DETERMINANT OF THE G MATRIX IS 10**( -5)
------------------------------------------
THE POINT GROUP IS CS , NAXIS= 0, ORDER= 2
------------------------------------------
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A' = 22 A'' = 6
..... DONE SETTING UP THE RUN .....
ON NODE 0, STEP CPU TIME = 0.12 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
MOROKUMA ANALYSIS DOES NOT APPLY SYMMETRY OPERATION
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 16 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 59792 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 398 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 3
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 5
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 62
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 271
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 402
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 580
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 722
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 1763
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC = 4481
II,JST,KST,LST = 12 1 1 1 NREC = 1 INTLOC = 5359
II,JST,KST,LST = 13 1 1 1 NREC = 1 INTLOC = 6280
II,JST,KST,LST = 14 1 1 1 NREC = 1 INTLOC = 7578
II,JST,KST,LST = 15 1 1 1 NREC = 1 INTLOC = 9493
II,JST,KST,LST = 16 1 1 1 NREC = 1 INTLOC =11359
SCHWARZ INEQUALITY TEST SKIPPED 1169 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 54722
4 INTEGRAL RECORDS WERE STORED ON DISK FILE 24.
...... END OF TWO-ELECTRON INTEGRALS .....
ON NODE 0, STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
RUNNING FOR MONOMER 1 Water monomer.
----------------------
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.1 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A
...... END OF INITIAL ORBITAL SELECTION ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
SIFTING INTEGRALS FOR MONOMER 1 FROM FILE 24
579 INTEGRALS IN 1 RECORDS OF 15000 INTEGRALS WRITTEN ON UNIT 8
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 9.2049132945
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 40 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 35875 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -69.136560603 -69.136560603 6.891822611 0.000000000
2 1 0 -70.669164971 -1.532604367 6.894689742 0.974040382
3 2 0 -73.499351689 -2.830186718 2.411055833 0.753584403
4 3 0 -74.692588340 -1.193236652 2.173309146 0.614887878
5 0 0 -75.419423913 -0.726835573 0.381391745 0.388916851
---------------START SECOND ORDER SCF---------------
6 1 0 -75.900613474 -0.481189561 0.114004573 0.056026406
7 2 0 -75.906944285 -0.006330811 0.037711297 0.010800015
8 3 0 -75.907617661 -0.000673375 0.001986387 0.003990069
9 4 0 -75.907634586 -0.000016925 0.002123354 0.000596837
10 5 0 -75.907637625 -0.000003038 0.000432139 0.000372740
11 6 0 -75.907637994 -0.000000369 0.000192101 0.000154719
12 7 0 -75.907638086 -0.000000092 0.000059630 0.000036675
13 8 0 -75.907638096 -0.000000010 0.000021681 0.000017989
14 9 0 -75.907638097 -0.000000002 0.000006426 0.000004559
15 10 0 -75.907638097 0.000000000 0.000002794 0.000001620
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -75.9076380974 AFTER 15 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
----------------------
RUNNING FOR MONOMER 2 Ammonia monomer.
----------------------
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HCORE ROUTINE.
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
5 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS).
3=A 4=A 5=A 6=A 7=A 8=A 9=A
10=A 11=A 12=A 13=A 14=A 15=A
...... END OF INITIAL ORBITAL SELECTION ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
SIFTING INTEGRALS FOR MONOMER 2 FROM FILE 24
1469 INTEGRALS IN 1 RECORDS OF 15000 INTEGRALS WRITTEN ON UNIT 8
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 11.9540515038
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 50 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 35937 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -49.066787368 -49.066787368 10.309403213 0.000000000
2 1 0 -51.963321543 -2.896534175 10.012456908 0.718624786
3 2 0 -53.968332695 -2.005011152 1.715878975 0.667635388
4 3 0 -55.307071984 -1.338739289 1.496702483 0.331295232
5 0 0 -55.828107453 -0.521035469 0.275694805 0.270992284
---------------START SECOND ORDER SCF---------------
6 1 0 -56.099006276 -0.270898823 0.045573543 0.023063332
7 2 0 -56.101513262 -0.002506985 0.023874478 0.013798358
8 3 0 -56.102295789 -0.000782527 0.016576181 0.004354061
9 4 0 -56.102417604 -0.000121816 0.003511133 0.000732041
10 5 0 -56.102423909 -0.000006305 0.000172625 0.000135551
11 6 0 -56.102424053 -0.000000144 0.000099073 0.000018862
12 7 0 -56.102424058 -0.000000005 0.000021339 0.000008882
13 8 0 -56.102424058 0.000000000 0.000003706 0.000002009
14 9 0 -56.102424058 0.000000000 0.000000883 0.000000202
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -56.1024240579 AFTER 14 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 100.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 19.81%
---------------------
RUNNING FOR E3 AND E4
---------------------
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 39.0032171771
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 36600 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -132.018090710 -132.018090710 0.037461068 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -132.023721403 -0.005630693 0.012585510 0.007925328
3 2 0 -132.024245465 -0.000524062 0.008947834 0.003388639
4 3 0 -132.024340247 -0.000094782 0.001184435 0.000841859
5 4 0 -132.024343434 -0.000003187 0.000348574 0.000351325
6 5 0 -132.024343940 -0.000000506 0.000099759 0.000037260
7 6 0 -132.024343951 -0.000000011 0.000019562 0.000006986
8 7 0 -132.024343951 -0.000000001 0.000003032 0.000002150
9 8 0 -132.024343951 0.000000000 0.000002165 0.000000771
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -132.0243439513 AFTER 9 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 22.74%
---------------------------------
RUNNING FOR E6 (SPLIT), IMOL = 1
---------------------------------
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 39.0032171771
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 36600 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -132.049869805 -132.049869805 0.015472588 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -132.050356603 -0.000486798 0.001883645 0.001567573
3 2 0 -132.050363335 -0.000006732 0.000272442 0.000197256
4 3 0 -132.050363450 -0.000000115 0.000007521 0.000002609
5 4 0 -132.050363450 0.000000000 0.000001554 0.000000461
6 5 0 -132.050363450 0.000000000 0.000000027 0.000000026
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -132.0503634503 AFTER 6 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.04 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 26.55%
---------------------------------
RUNNING FOR E6 (SPLIT), IMOL = 2
---------------------------------
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 39.0032171771
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 36600 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -132.049869805 -132.049869805 0.042795426 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -132.053025051 -0.003155246 0.011185185 0.004852581
3 2 0 -132.053150212 -0.000125161 0.003567016 0.000932160
4 3 0 -132.053156203 -0.000005991 0.000144165 0.000061823
5 4 0 -132.053156220 -0.000000017 0.000029931 0.000014048
6 5 0 -132.053156221 -0.000000001 0.000000081 0.000000085
7 6 0 -132.053156221 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -132.0531562212 AFTER 7 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 29.48%
********************
1 ELECTRON INTEGRALS
FOR SA(1)SB(2) = 0
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 29.48%
SIFTING INTEGRALS FROM FILE 24
4076 INTEGRALS IN 1 RECORDS OF 15000 INTEGRALS WRITTEN ON UNIT 8
---------------------
RUNNING FOR E1 AND E2
---------------------
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 39.0032171771
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 36600 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -132.032398425 -132.032398425 0.019390579 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -132.033947170 -0.001548745 0.008666502 0.004804935
3 2 0 -132.034143027 -0.000195857 0.006129916 0.001529793
4 3 0 -132.034181760 -0.000038733 0.000779506 0.000787515
5 4 0 -132.034184196 -0.000002435 0.000149608 0.000166818
6 5 0 -132.034184283 -0.000000087 0.000059289 0.000023355
7 6 0 -132.034184288 -0.000000006 0.000017563 0.000007104
8 7 0 -132.034184289 -0.000000001 0.000004223 0.000003032
9 8 0 -132.034184289 0.000000000 0.000000849 0.000000525
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -132.0341842892 AFTER 9 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 31.92%
---------------------------------
RUNNING FOR E2 (SPLIT), IMOL = 1
---------------------------------
********************
1 ELECTRON INTEGRALS
FOR SA(1)SB(2) = 0
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 31.92%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 39.0032171771
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 36600 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -132.032398425 -132.032398425 0.020804664 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -132.033369703 -0.000971278 0.006780052 0.003061345
3 2 0 -132.033451299 -0.000081595 0.004568094 0.001003598
4 3 0 -132.033465857 -0.000014558 0.000554889 0.000412180
5 4 0 -132.033466841 -0.000000984 0.000066205 0.000071978
6 5 0 -132.033466861 -0.000000021 0.000045416 0.000018076
7 6 0 -132.033466864 -0.000000002 0.000005374 0.000002390
8 7 0 -132.033466864 0.000000000 0.000002269 0.000000769
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -132.0334668637 AFTER 8 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 34.06%
---------------------------------
RUNNING FOR E2 (SPLIT), IMOL = 2
---------------------------------
********************
1 ELECTRON INTEGRALS
FOR SA(1)SB(2) = 0
********************
...... END OF ONE-ELECTRON INTEGRALS ......
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.3 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 34.06%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 39.0032171771
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-05
SOSCF WILL OPTIMIZE 180 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 36600 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -132.032398425 -132.032398425 0.013891669 0.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -132.032912968 -0.000514542 0.006030151 0.004399390
3 2 0 -132.032973216 -0.000060248 0.003520888 0.001013365
4 3 0 -132.032982356 -0.000009140 0.000496160 0.000286751
5 4 0 -132.032982835 -0.000000479 0.000129512 0.000104375
6 5 0 -132.032982857 -0.000000022 0.000058040 0.000015585
7 6 0 -132.032982859 -0.000000002 0.000031120 0.000005289
8 7 0 -132.032982859 0.000000000 0.000001111 0.000000868
9 8 0 -132.032982859 0.000000000 0.000000206 0.000000159
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -132.0329828588 AFTER 9 ITERATIONS
...... END OF RHF CALCULATION ......
ON NODE 0, STEP CPU TIME = 0.03 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 36.60%
Final results.
------------------------------------
RESULTS OF KITAURA-MOROKUMA ANALYSIS
------------------------------------
Energies are given in terms of various contributions.
HARTREE KCAL/MOLE
ELECTROSTATIC ENERGY ES= -0.022336 -14.02
EXCHANGE REPULSION ENERGY EX= 0.014308 8.98
POLARIZATION ENERGY PL= -0.001786 -1.12
CHARGE TRANSFER ENERGY CT= -0.003780 -2.37
HIGH ORDER COUPLING ENERGY MIX= -0.000687 -0.43
TOTAL INTERACTION ENERGY, DELTA-E= -0.014282 -8.96
DECOMPOSITION OF CT
CHARGE TRANSFER ENERGY, MON= 1 CT= -0.000494 -0.31
CHARGE TRANSFER ENERGY, MON= 2 CT= -0.003286 -2.06
DECOMPOSITION OF PL
EPL, MON= 1 PL= -0.001068 -0.67
EPL, MON= 2 PL= -0.000584 -0.37
HIGH ORDER COUPLING FOR PL, PMIX= -0.000133 -0.08
... END OF MOROKUMA DECOMPOSITION ...
ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.0 SECONDS, CPU UTILIZATION IS 36.60%
100000 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Mar 15 17:09:12 2004
====== RMS Parallel Job Statistics ======
4 cpus allocated for elapsed time of 6.00 seconds (24.00 total)
CPU time is 4.93 seconds user time, 0.82 seconds system time, total time=5.75
Output file (gzipped) example2.dat can be downloaded here. Output file (gzipped) example2.out can be downloaded here. |