Ela etana

HyperChem log start -- Fri Dec 20 12:00:05 2013.

Geometry optimization, MolecularMechanics, molecule = (untitled).
mmplus
PolakRibiere optimizer
Energy=1.234493 Gradient=3.938042 Converged=NO (1 cycles 4 points).
Energy=0.928556 Gradient=1.024341 Converged=NO (2 cycles 7 points).
Energy=0.885538 Gradient=1.744617 Converged=NO (3 cycles 10 points).
Energy=0.821040 Gradient=0.481739 Converged=NO (4 cycles 12 points).
Energy=0.816020 Gradient=0.154214 Converged=NO (5 cycles 14 points).
Energy=0.815832 Gradient=0.028701 Converged=NO (6 cycles 16 points).
Energy=0.815789 Gradient=0.029711 Converged=NO (7 cycles 21 points).
Energy=0.815764 Gradient=0.034348 Converged=NO (8 cycles 23 points).
Energy=0.815747 Gradient=0.002549 Converged=NO (9 cycles 25 points).
Energy=0.815747 Gradient=0.001523 Converged=NO (10 cycles 27 points).
Energy=0.815747 Gradient=0.000508 Converged=NO (11 cycles 29 points).
Energy=0.815747 Gradient=0.000508 Converged=YES (11 cycles 29 points).
Bond=0.0287131 Angle=0.0966381 Dihedral=2.48222e-010 Vdw=0.678865 Stretch-bend=0.011531
Electrostatic=0.
Single Point, MolecularMechanics, molecule = (untitled).
mmplus
Total Energy=0.815747 Gradient=0.000505.
Bond=0.0287133 Angle=0.0966378 Dihedral=2.47808e-010 Vdw=0.678865 Stretch-bend=0.011531
Electrostatic=0.

Etana ab initio
Single Point, AbInitio, molecule = (untitled).
Convergence limit = 0.0000100 Iteration limit = 10000
Accelerate convergence = YES
The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian.
Shell Types: S, S=P, 5D.
RHF Calculation:

Singlet state calculation

Number of electrons = 16
Number of Doubly-Occupied Levels = 8
Charge on the System = 0
Total Orbitals (Basis Functions) = 36
Primitive Gaussians = 70

Starting HyperGauss calculation with 36 basis functions and 70 primitive Gaussians.

2-electron Integral buffers will be 32000 words (double precision) long.

Two electron integrals will use a cutoff of 1.00000e-010
Regular integral format is used.
Computing the one-electron integrals ...
Computing 2e integrals (s and p orbitals only): done 0%.
Computing 2e integrals (s and p orbitals only): done 10%.
Computing 2e integrals (s and p orbitals only): done 20%.
Computing 2e integrals (s and p orbitals only): done 30%.

Computing 2e integrals (s and p orbitals only): done 40%.

Computing 2e integrals (s and p orbitals only): done 50%.
Computing 2e integrals (s and p orbitals only): done 60%.
Computing 2e integrals (s and p orbitals only): done 70%.
Computing 2e integrals (s and p orbitals only): done 80%.
Computing 2e integrals (s and p orbitals only): done 90%.
Computing 2e integrals (s, p and d orbitals): done 0%.
Computing 2e integrals (s, p and d orbitals): done 10%.
Computing 2e integrals (s, p and d orbitals): done 20%.
Computing 2e integrals (s, p and d orbitals): done 30%.
Computing 2e integrals (s, p and d orbitals): done 40%.
Computing 2e integrals (s, p and d orbitals): done 50%.
Computing 2e integrals (s, p and d orbitals): done 60%.
Computing 2e integrals (s, p and d orbitals): done 70%.
Computing 2e integrals (s, p and d orbitals): done 80%.
Computing 2e integrals (s, p and d orbitals): done 90%.
179263 integrals have been produced.
Computing the initial guess of the MO coefficients ...
Iteration = 1 Difference = 115.5486597994
Iteration = 2 Difference = 194.7161879841
Iteration = 3 Difference = 6.2594190704
Iteration = 4 Difference = 0.5405112133
Iteration = 5 Difference = 0.0091844046
Iteration = 6 Difference = 0.0002854524
Iteration = 7 Difference = 0.0000067600

Energy=-48965.424482 Symmetry=D2H

ENERGIES AND GRADIENT

Total Energy

= -48965.4244824 (kcal/mol)

Total Energy

= -78.031361211 (a.u.)

Electronic Kinetic Energy

= 49002.2009043 (kcal/mol)

Electronic Kinetic Energy

= 78.089968162 (a.u.)

The Virial (-V/T)

eK, ee and eN Energy

1.9992
= -70103.3949508 (kcal/mol)

Nuclear Repulsion Energy

= 21137.9704685 (kcal/mol)

MOLECULAR POINT GROUP

D2H

EIGENVALUES(eV)
Symmetry:

1 AG

1 B1U

2 AG

2 B1U

1 B2U

Eigenvalue: -305.357239 -305.308716 -28.112810 -21.490309 -17.435879

Symmetry:

3 AG

1 B3G

1 B3U

1 B2G

Eigenvalue: -15.954911 -13.664873 -10.184782

Symmetry:

2 B2U

Eigenvalue: 7.978325
Symmetry:

3 B2U

3 B1U

2 B3G

4 B1U

4 AG
4.999694

7.259079

5 AG

8.466407 10.695189 13.481585 18.025984

2 B3U

6 AG

2 B2G

5 B1U

Eigenvalue: 20.894800 21.031788 23.466446 24.324423 26.398024

Symmetry:

4 B2U

3 B3G

7 AG

6 B1U

7 B1U

Eigenvalue: 30.211977 31.671959 33.137924 33.348751 36.777252

Symmetry:

4 B3G

3 B3U

1 B1G

1 AU

8 AG

Eigenvalue: 40.424442 47.552341 49.393101 58.152309 59.912384

Symmetry:

5 B2U

9 AG

8 B1U

3 B2G

5 B3G

Eigenvalue: 63.669537 66.127251 71.828697 74.312096 83.930656

Symmetry:

9 B1U

Eigenvalue: 84.042557

ATOMIC ORBITAL ELECTRON POPULATIONS

C 1 S C 1 S C 1 Px C 1 Py C 1 Pz
1.997592

0.672665

0.714808

0.763450

0.507935

C 1 S C 1 Px C 1 Py C 1 Pz C 1 D0
0.585126

0.361211

0.228584

0.484002

0.005042

C 1 D+1 C 1 D-1 C 1 D+2 C 1 D-2 C 2 S

0.000000

0.008063

0.010346

0.019530

1.997593

C 2 S C 2 Px C 2 Py C 2 Pz C 2 S
0.672665

0.714808

0.763450

0.507935

0.585134

C 2 Px C 2 Py C 2 Pz C 2 D0 C 2 D+1
0.361213

0.228583

0.484002

0.005042

0.000000

C 2 D-1 C 2 D+2 C 2 D-2 H 3 S H 3 S

0.008063

0.010346

0.019530

0.529334

0.291487

H 4 S H 4 S H 5 S H 5 S H 6 S
0.529334
H 6 S
0.291486

0.291487

0.529335

0.291485

0.529334

NET CHARGES AND COORDINATES

Atom Z

Charge

Coordinates(Angstrom)

(Mulliken)

Mass

1 6

-0.358354

0.16806744 -0.46750230 -0.00000011 12.01100

2 6

-0.358363

0.16806702

3 1

0.179179

1.08249784 -1.03443122 -0.00000019 1.00800

4 1

0.179179 -0.74636281 -1.03443170

5 1

0.179180 -0.74636334

1.41678417 -0.00000036 1.00800

6 1

0.179179

1.41678452

0.84985530

1.08249736

0.00000003 12.01100

0.00000035 1.00800

0.00000028 1.00800

Net Charge (Electrons):

-0.0000

Dipole Moment (Debye):

X:

0.0000

Y:

0.0000

Z:

0.0000 Ttl:

0.0000

Quadrupole Moment (Debye-Ang):

XX: -12.2382 YY: -11.9812 ZZ: -15.3878
XY:

-0.0000 XZ:

0.0000 YZ:

0.0000

Octapole Moment (Debye-Ang^2):

XXX:

-6.1705 YYY:

-6.8716 ZZZ:

0.0000

XYY:

-2.0137 XXY:

-2.3397 XXZ:

0.0000

XZZ:

-2.5862 YZZ:

-2.9418 YYZ:

0.0000 XYZ:

0.0000

Hexadecapole Moment (Debye-Ang^3):

XXXX: -27.6219 YYYY: -67.7909 ZZZZ: -16.4746
XXXY:

-1.1797 XXXZ:

0.0000 YYYX:

-1.1549

YYYZ:

-0.0000 ZZZX:

0.0000 ZZZY:

0.0000

XXYY: -13.5601 XXZZ:

-8.0501 YYZZ: -15.1232

XXYZ:

0.0000 ZZXY:

0.0000 YYXZ:

-0.4944

HyperChem log stop -- Fri Dec 20 12:20:17 2013.

Etena ab initio
HyperChem log start -- Fri Dec 20 12:12:48 2013.
Geometry optimization, AbInitio, molecule = (untitled).
AbInitio
PolakRibiere optimizer
Convergence limit = 0.0000100 Iteration limit = 10000
Accelerate convergence = YES
Optimization algorithm = Polak-Ribiere
Criterion of RMS gradient = 0.0010 kcal/(A mol) Maximum cycles = 10000
The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian.
Shell Types: S, S=P, 5D.
RHF Calculation:

Singlet state calculation

Number of electrons = 16
Number of Doubly-Occupied Levels = 8
Charge on the System = 0

Total Orbitals (Basis Functions) = 36

Primitive Gaussians = 70

Starting HyperGauss calculation with 36 basis functions and 70 primitive Gaussians.

2-electron Integral buffers will be 32000 words (double precision) long.

Two electron integrals will use a cutoff of 1.00000e-010
Regular integral format is used.
100308 integrals have been produced.
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=1 Diff=112.48914]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=2 Diff=191.40300]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=3 Diff=5.98837]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=4 Diff=0.51026]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=5 Diff=0.00932]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=6 Diff=0.00028]
E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) [Iter=7 Diff=0.00001]
E=-48964.5932 Grad=12.975 Conv=NO(0 cycles 1 points) [Iter=1 Diff=0.18352]
E=-48964.5932 Grad=12.975 Conv=NO(0 cycles 1 points) [Iter=2 Diff=0.00068]
E=-48964.5932 Grad=12.975 Conv=NO(0 cycles 1 points) [Iter=3 Diff=0.00008]
E=-48964.5932 Grad=12.975 Conv=NO(0 cycles 1 points) [Iter=4 Diff=0.00000]
E=-48965.0693 Grad=4.278 Conv=NO(0 cycles 2 points) [Iter=1 Diff=0.18123]
E=-48965.0693 Grad=4.278 Conv=NO(0 cycles 2 points) [Iter=2 Diff=0.00065]
E=-48965.0693 Grad=4.278 Conv=NO(0 cycles 2 points) [Iter=3 Diff=0.00008]
E=-48965.0693 Grad=4.278 Conv=NO(0 cycles 2 points) [Iter=4 Diff=0.00000]
E=-48964.7467 Grad=14.239 Conv=NO(0 cycles 3 points) [Iter=1 Diff=0.14791]

E=-48964.7467 Grad=14.239 Conv=NO(0 cycles 3 points) [Iter=2 Diff=0.00052]

E=-48964.7467 Grad=14.239 Conv=NO(0 cycles 3 points) [Iter=3 Diff=0.00006]
E=-48964.7467 Grad=14.239 Conv=NO(0 cycles 3 points) [Iter=4 Diff=0.00000]
E=-48965.0744 Grad=4.528 Conv=NO(1 cycles 4 points) [Iter=1 Diff=0.17175]
E=-48965.0744 Grad=4.528 Conv=NO(1 cycles 4 points) [Iter=2 Diff=0.00004]
E=-48965.0744 Grad=4.528 Conv=NO(1 cycles 4 points) [Iter=3 Diff=0.00000]
E=-48965.2325 Grad=2.870 Conv=NO(1 cycles 5 points) [Iter=1 Diff=0.17110]
E=-48965.2325 Grad=2.870 Conv=NO(1 cycles 5 points) [Iter=2 Diff=0.00004]
E=-48965.2325 Grad=2.870 Conv=NO(1 cycles 5 points) [Iter=3 Diff=0.00000]
E=-48965.3153 Grad=1.637 Conv=NO(1 cycles 6 points) [Iter=1 Diff=0.34022]
E=-48965.3153 Grad=1.637 Conv=NO(1 cycles 6 points) [Iter=2 Diff=0.00015]
E=-48965.3153 Grad=1.637 Conv=NO(1 cycles 6 points) [Iter=3 Diff=0.00001]
E=-48965.3153 Grad=1.637 Conv=NO(1 cycles 6 points) [Iter=4 Diff=0.00000]
E=-48965.2494 Grad=3.710 Conv=NO(1 cycles 7 points) [Iter=1 Diff=0.24095]
E=-48965.2494 Grad=3.710 Conv=NO(1 cycles 7 points) [Iter=2 Diff=0.00007]
E=-48965.2494 Grad=3.710 Conv=NO(1 cycles 7 points) [Iter=3 Diff=0.00001]
E=-48965.3283 Grad=1.653 Conv=NO(2 cycles 8 points) [Iter=1 Diff=0.06336]
E=-48965.3283 Grad=1.653 Conv=NO(2 cycles 8 points) [Iter=2 Diff=0.00000]
E=-48965.4034 Grad=0.773 Conv=NO(2 cycles 9 points) [Iter=1 Diff=0.06661]
E=-48965.4034 Grad=0.773 Conv=NO(2 cycles 9 points) [Iter=2 Diff=0.00001]
E=-48965.4239 Grad=0.225 Conv=NO(2 cycles 10 points) [Iter=1 Diff=0.00855]
E=-48965.4239 Grad=0.225 Conv=NO(2 cycles 10 points) [Iter=2 Diff=0.00000]
E=-48965.4244 Grad=0.178 Conv=NO(3 cycles 11 points) [Iter=1 Diff=0.02995]
E=-48965.4244 Grad=0.178 Conv=NO(3 cycles 11 points) [Iter=2 Diff=0.00003]
E=-48965.4244 Grad=0.178 Conv=NO(3 cycles 11 points) [Iter=3 Diff=0.00000]

E=-48965.4063 Grad=2.840 Conv=NO(3 cycles 12 points) [Iter=1 Diff=0.02734]

E=-48965.4063 Grad=2.840 Conv=NO(3 cycles 12 points) [Iter=2 Diff=0.00003]
E=-48965.4063 Grad=2.840 Conv=NO(3 cycles 12 points) [Iter=3 Diff=0.00000]
E=-48965.4245 Grad=0.044 Conv=NO(4 cycles 13 points) [Iter=1 Diff=0.00180]
E=-48965.4245 Grad=0.044 Conv=NO(4 cycles 13 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.023 Conv=NO(4 cycles 14 points) [Iter=1 Diff=0.00180]
E=-48965.4245 Grad=0.023 Conv=NO(4 cycles 14 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.010 Conv=NO(4 cycles 15 points) [Iter=1 Diff=0.00360]
E=-48965.4245 Grad=0.010 Conv=NO(4 cycles 15 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.047 Conv=NO(4 cycles 16 points) [Iter=1 Diff=0.00219]
E=-48965.4245 Grad=0.047 Conv=NO(4 cycles 16 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.021 Conv=NO(5 cycles 17 points) [Iter=1 Diff=0.00097]
E=-48965.4245 Grad=0.021 Conv=NO(5 cycles 17 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.109 Conv=NO(5 cycles 18 points) [Iter=1 Diff=0.00067]
E=-48965.4245 Grad=0.109 Conv=NO(5 cycles 18 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.024 Conv=NO(5 cycles 19 points) [Iter=1 Diff=0.00005]
E=-48965.4245 Grad=0.024 Conv=NO(5 cycles 19 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.020 Conv=NO(5 cycles 20 points) [Iter=1 Diff=0.00003]
E=-48965.4245 Grad=0.020 Conv=NO(5 cycles 20 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.017 Conv=NO(5 cycles 21 points) [Iter=1 Diff=0.00011]
E=-48965.4245 Grad=0.017 Conv=NO(5 cycles 21 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.013 Conv=NO(6 cycles 22 points) [Iter=1 Diff=0.00021]
E=-48965.4245 Grad=0.013 Conv=NO(6 cycles 22 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.011 Conv=NO(6 cycles 23 points) [Iter=1 Diff=0.00021]
E=-48965.4245 Grad=0.011 Conv=NO(6 cycles 23 points) [Iter=2 Diff=0.00000]

E=-48965.4245 Grad=0.013 Conv=NO(6 cycles 24 points) [Iter=1 Diff=0.00041]

E=-48965.4245 Grad=0.013 Conv=NO(6 cycles 24 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.025 Conv=NO(6 cycles 25 points) [Iter=1 Diff=0.00036]
E=-48965.4245 Grad=0.025 Conv=NO(6 cycles 25 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.015 Conv=NO(7 cycles 26 points) [Iter=1 Diff=0.00126]
E=-48965.4245 Grad=0.015 Conv=NO(7 cycles 26 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.005 Conv=NO(7 cycles 27 points) [Iter=1 Diff=0.00110]
E=-48965.4245 Grad=0.005 Conv=NO(7 cycles 27 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.013 Conv=NO(7 cycles 28 points) [Iter=1 Diff=0.00012]
E=-48965.4245 Grad=0.013 Conv=NO(7 cycles 28 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.011 Conv=NO(7 cycles 29 points) [Iter=1 Diff=0.00049]
E=-48965.4245 Grad=0.011 Conv=NO(7 cycles 29 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.006 Conv=NO(7 cycles 30 points) [Iter=1 Diff=0.00025]
E=-48965.4245 Grad=0.006 Conv=NO(7 cycles 30 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 31 points) [Iter=1 Diff=0.00012]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 31 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.005 Conv=NO(7 cycles 32 points) [Iter=1 Diff=0.00006]
E=-48965.4245 Grad=0.005 Conv=NO(7 cycles 32 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 33 points) [Iter=1 Diff=0.00003]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 33 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 34 points) [Iter=1 Diff=0.00002]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 34 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 35 points) [Iter=1 Diff=0.00001]
E=-48965.4245 Grad=0.004 Conv=NO(7 cycles 36 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 37 points) [Iter=1 Diff=0.00011]

E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 37 points) [Iter=2 Diff=0.00000]

E=-48965.4245 Grad=0.010 Conv=NO(8 cycles 38 points) [Iter=1 Diff=0.00010]
E=-48965.4245 Grad=0.010 Conv=NO(8 cycles 38 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.003 Conv=NO(8 cycles 39 points) [Iter=1 Diff=0.00005]
E=-48965.4245 Grad=0.003 Conv=NO(8 cycles 39 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.005 Conv=NO(8 cycles 40 points) [Iter=1 Diff=0.00002]
E=-48965.4245 Grad=0.005 Conv=NO(8 cycles 40 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.003 Conv=NO(8 cycles 41 points) [Iter=1 Diff=0.00001]
E=-48965.4245 Grad=0.003 Conv=NO(8 cycles 41 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 42 points) [Iter=1 Diff=0.00001]
E=-48965.4245 Grad=0.003 Conv=NO(8 cycles 43 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 44 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 45 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 46 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(8 cycles 47 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(9 cycles 48 points) [Iter=1 Diff=0.00008]
E=-48965.4245 Grad=0.004 Conv=NO(9 cycles 48 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(9 cycles 49 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.004 Conv=NO(10 cycles 50 points) [Iter=1 Diff=0.00005]
E=-48965.4245 Grad=0.004 Conv=NO(10 cycles 50 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.003 Conv=NO(10 cycles 51 points) [Iter=1 Diff=0.00005]
E=-48965.4245 Grad=0.003 Conv=NO(10 cycles 51 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.003 Conv=NO(10 cycles 52 points) [Iter=1 Diff=0.00011]
E=-48965.4245 Grad=0.003 Conv=NO(10 cycles 52 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.003 Conv=NO(10 cycles 53 points) [Iter=1 Diff=0.00000]

E=-48965.4245 Grad=0.003 Conv=NO(11 cycles 54 points) [Iter=1 Diff=0.00022]

E=-48965.4245 Grad=0.003 Conv=NO(11 cycles 54 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.012 Conv=NO(11 cycles 55 points) [Iter=1 Diff=0.00022]
E=-48965.4245 Grad=0.012 Conv=NO(11 cycles 55 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 56 points) [Iter=1 Diff=0.00011]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 56 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.005 Conv=NO(11 cycles 57 points) [Iter=1 Diff=0.00005]
E=-48965.4245 Grad=0.005 Conv=NO(11 cycles 57 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 58 points) [Iter=1 Diff=0.00003]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 58 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 59 points) [Iter=1 Diff=0.00001]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 59 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 60 points) [Iter=1 Diff=0.00001]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 61 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 62 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 63 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(11 cycles 64 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(12 cycles 65 points) [Iter=1 Diff=0.00006]
E=-48965.4245 Grad=0.002 Conv=NO(12 cycles 65 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(12 cycles 66 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(13 cycles 67 points) [Iter=1 Diff=0.00007]
E=-48965.4245 Grad=0.002 Conv=NO(13 cycles 67 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 68 points) [Iter=1 Diff=0.00007]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 68 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.002 Conv=NO(13 cycles 69 points) [Iter=1 Diff=0.00004]

E=-48965.4245 Grad=0.002 Conv=NO(13 cycles 69 points) [Iter=2 Diff=0.00000]

E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 70 points) [Iter=1 Diff=0.00002]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 70 points) [Iter=2 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 71 points) [Iter=1 Diff=0.00001]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 72 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 73 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 74 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 75 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 76 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=NO(13 cycles 77 points) [Iter=1 Diff=0.00000]
E=-48965.4245 Grad=0.001 Conv=YES(14 cycles 78 points) [Iter=1 Diff=0.00000]

ENERGIES AND GRADIENT

Total Energy

= -48965.4244826 (kcal/mol)

Total Energy

= -78.031361211 (a.u.)

Electronic Kinetic Energy

= 49002.1990518 (kcal/mol)

Electronic Kinetic Energy

= 78.089965210 (a.u.)

The Virial (-V/T)

eK, ee and eN Energy

= -70103.3947351 (kcal/mol)

Nuclear Repulsion Energy

RMS Gradient

= 21137.9702525 (kcal/mol)
=

MOLECULAR POINT GROUP

D2H

1.9992

0.0007581 (kcal/mol/Ang)

EIGENVALUES(eV)
Symmetry:

1 AG

1 B1U

2 AG

2 B1U

1 B2U

Eigenvalue: -305.357208 -305.308685 -28.112780 -21.490273 -17.435875

Symmetry:

3 AG

1 B3G

1 B3U

1 B2G

Eigenvalue: -15.954823 -13.664865 -10.184779

Symmetry:

2 B2U

Eigenvalue: 7.978325
Symmetry:

3 B2U

3 B1U

2 B3G

4 AG
4.999716

4 B1U

7.259105

5 AG

8.466420 10.695189 13.481593 18.026026

2 B3U

6 AG

2 B2G

5 B1U

Eigenvalue: 20.894817 21.031792 23.466475 24.324436 26.398060

Symmetry:

4 B2U

3 B3G

7 AG

6 B1U

7 B1U

Eigenvalue: 30.211996 31.671972 33.137951 33.348785 36.777279

Symmetry:

4 B3G

3 B3U

1 B1G

1 AU

8 AG

Eigenvalue: 40.424461 47.552376 49.393139 58.152351 59.912418

Symmetry:

5 B2U

9 AG

8 B1U

3 B2G

5 B3G

Eigenvalue: 63.669571 66.127289 71.828735 74.312126 83.930687

Symmetry:

9 B1U

Eigenvalue: 84.042587

ATOMIC ORBITAL ELECTRON POPULATIONS

C 1 S C 1 S C 1 Px C 1 Py C 1 Pz
1.997592

0.672665

0.714810

0.763445

0.507937

C 1 S C 1 Px C 1 Py C 1 Pz C 1 D0
0.585125

0.361213

0.228588

0.484000

0.005042

C 1 D+1 C 1 D-1 C 1 D+2 C 1 D-2 C 2 S

0.000000

0.008063

0.010346

0.019530

1.997593

C 2 S C 2 Px C 2 Py C 2 Pz C 2 S
0.672665

0.714810

0.763444

0.507937

0.585132

C 2 Px C 2 Py C 2 Pz C 2 D0 C 2 D+1
0.361215

0.228588

0.484000

0.005042

0.000000

C 2 D-1 C 2 D+2 C 2 D-2 H 3 S H 3 S

0.008063

0.010346

0.019530

0.529335

0.291486

H 4 S H 4 S H 5 S H 5 S H 6 S
0.529335

0.291486

0.529335

0.291484

0.529335

H 6 S
0.291485

NET CHARGES AND COORDINATES

Atom Z

Charge

Coordinates(Angstrom)

(Mulliken)

Mass

1 6

-0.358355

0.16806744 -0.46750229 -0.00000011 12.01100

2 6

-0.358365

0.16806702

3 1

0.179179

1.08249779 -1.03443128 -0.00000019 1.00800

4 1

0.179179 -0.74636278 -1.03443175

5 1

0.179181 -0.74636336

1.41678413 -0.00000036 1.00800

6 1

0.179180

1.41678458

1.08249734

Net Charge (Electrons):

-0.0000

Dipole Moment (Debye):

0.84985533

0.00000003 12.01100

0.00000035 1.00800

0.00000028 1.00800

X:

0.0000

Y:

0.0000

Z:

0.0000 Ttl:

0.0000

Quadrupole Moment (Debye-Ang):

XX: -12.2382 YY: -11.9813 ZZ: -15.3878
XY:

-0.0000 XZ:

0.0000 YZ:

0.0000

Octapole Moment (Debye-Ang^2):

XXX:

-6.1705 YYY:

-6.8716 ZZZ:

0.0000

XYY:

-2.0137 XXY:

-2.3396 XXZ:

0.0000

XZZ:

-2.5862 YZZ:

-2.9418 YYZ:

0.0000 XYZ:

Hexadecapole Moment (Debye-Ang^3):

XXXX: -27.6219 YYYY: -67.7912 ZZZZ: -16.4746
XXXY:

-1.1797 XXXZ:

0.0000 YYYX:

-1.1549

YYYZ:

-0.0000 ZZZX:

0.0000 ZZZY:

0.0000

XXYY: -13.5601 XXZZ:

-8.0501 YYZZ: -15.1232

XXYZ:

0.0000 ZZXY:

0.0000 YYXZ:

-0.4944

0.0000