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test
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ampac.arc.Z,
ampac.test,
bucky.xyz,
chemx.test,
complex2.out,
esp.test,
esp.txt,
gamess_uk.freq.Z,
gamess_uk.input,
gamess_uk.test1.Z,
gamess_uk.test2.Z,
gaussian.freq.Z,
gaussian.input,
gaussian.test.Z,
mopac.freq.Z,
mopac.test,
pdb.test,
reacpth.xyz,
vamp.test
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*******************************************************************************
** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
*******************************************************************************
MNDO CALCULATION RESULTS
*******************************************************************************
* MOPAC: VERSION 6.01 CALC'D. 28-Jul-93
* SYMMETRY - SYMMETRY CONDITIONS TO BE IMPOSED
* T= - A TIME OF 3600.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
* PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES
***********************************************************************050BY050
PARAMETER DEPENDENCE DATA
REFERENCE ATOM FUNCTION NO. DEPENDENT ATOM(S)
DESCRIPTIONS OF THE FUNCTIONS USED
SYMMETRY PRECISE
singlet formaldehyde c2v
EXAMPLE
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O
2 C 1.00000 * 1
3 H 1.10000 * 122.10000 * 2 1
4 Br 1.10000 * 122.10000 * 180.00000 * 2 1 3
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 C 1.0000 0.0000 0.0000
3 H 1.5845 0.9318 0.0000
4 Br 1.5845 -0.9318 0.0000
H: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
C: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
O: (MNDO): M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
Br: (MNDO): M.J.S.DEWAR, E.F. HEALY, J. COMP. CHEM., 4, 542, (1983)
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 9
INTERATOMIC DISTANCES
0
O 1 C 2 H 3 Br 4
------------------------------------------------------
O 1 0.000000
C 2 1.000000 0.000000
H 3 1.838227 1.100000 0.000000
Br 4 1.838227 1.100000 1.863668 0.000000
CYCLE: 1 TIME: 1.24 TIME LEFT: 3597.6 GRAD.: 1086.584 HEAT: 178.8685
CYCLE: 2 TIME: 1.22 TIME LEFT: 3596.4 GRAD.: 430.469 HEAT: 30.70598
CYCLE: 3 TIME: 1.07 TIME LEFT: 3595.3 GRAD.: 198.049 HEAT:-10.94249
CYCLE: 4 TIME: 1.06 TIME LEFT: 3594.3 GRAD.: 54.130 HEAT:-30.23363
CYCLE: 5 TIME: 1.06 TIME LEFT: 3593.2 GRAD.: 14.745 HEAT:-35.16431
CYCLE: 6 TIME: 0.53 TIME LEFT: 3592.7 GRAD.: 6.577 HEAT:-35.11427
CYCLE: 7 TIME: 0.53 TIME LEFT: 3592.1 GRAD.: 1.702 HEAT:-35.34426
CYCLE: 8 TIME: 0.53 TIME LEFT: 3591.6 GRAD.: 3.117 HEAT:-35.35536
TEST ON GRADIENT SATISFIED
HOWEVER, A COMPONENT OF GRADIENT IS LARGER THAN 0.20
CYCLE: 9 TIME: 0.53 TIME LEFT: 3591.1 GRAD.: 0.399 HEAT:-35.35901
HEAT OF FORMATION TEST SATISFIED
PETERS TEST SATISFIED
-------------------------------------------------------------------------------
SYMMETRY PRECISE
singlet formaldehyde c2v
EXAMPLE
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
MNDO CALCULATION
VERSION 6.01
28-Jul-93
FINAL HEAT OF FORMATION = -35.35914 KCAL
TOTAL ENERGY = -811.90179 EV
ELECTRONIC ENERGY = -1559.29776 EV
CORE-CORE REPULSION = 747.39597 EV
IONIZATION POTENTIAL = 11.62855
NO. OF FILLED LEVELS = 9
MOLECULAR WEIGHT = 108.922
SCF CALCULATIONS = 19
COMPUTATION TIME = 9.626 SECONDS
ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE
NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES)
(I) NA:I NB:NA:I NC:NB:NA:I NA NB NC
1 O
2 C 1.20409 * 1
3 H 1.10020 * 127.05496 * 2 1
4 Br 1.87144 * 123.38527 * 179.99500 * 2 1 3
INTERATOMIC DISTANCES
0
O 1 C 2 H 3 Br 4
------------------------------------------------------
O 1 0.000000
C 2 1.204094 0.000000
H 3 2.063205 1.100200 0.000000
Br 4 2.726182 1.871442 2.468071 0.000000
EIGENVALUES
-44.19678 -27.13417 -24.28951 -17.81770 -17.15819 -15.58847 -12.14884 -12.14788
-11.62855 -0.04426 0.06130 2.91008 6.17528
NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
ATOM NO. TYPE CHARGE ATOM ELECTRON DENSITY
1 O -0.2146 6.2146
2 C 0.2920 3.7080
3 H 0.0742 0.9258
4 Br -0.1516 7.1516
DIPOLE X Y Z TOTAL
POINT-CHG. 0.727 1.450 0.000 1.623
HYBRID 0.305 0.123 0.000 0.328
SUM 1.032 1.573 -0.000 1.881
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 O 0.0000 0.0000 0.0000
2 C 1.2041 0.0000 0.0000
3 H 1.8671 0.8780 0.0000
4 Br 2.2339 -1.5626 0.0001
ATOMIC ORBITAL ELECTRON POPULATIONS
1.87970 1.20748 1.80731 1.32011 1.27332 0.87003 0.84710 0.71752
0.92584 1.98921 1.73384 1.46617 1.96236
TOTAL CPU TIME: 9.81 SECONDS
== MOPAC DONE ==
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