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1SCF C.I.=2 MECI LARGE VECTORS DENSITY & HCORE FOCK ENPART ITRY=40
MULLIK LOCAL PI BONDS 1electron DEBUG GRADIENTS COMPFG denout
CALCULATED HEAT OF FORMATION SHOULD BE = -32.995 KCAL
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0009
C 1.106060 1 180.000000 0 180.000000 0 2 1 0 0.2921
H 1.106071 1 112.948031 1 180.000000 0 3 2 1 -0.0010
O 1.216607 1 123.532498 1 180.000000 0 3 2 4 -0.2902
XX 0.978174 1 118.749470 1 180.000000 0 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
1SCF T=23M GRADIENTS MOLDAT PL EIGS ITER TIMES C.I.=3 MECI VECTORS ENPART +
setup=mnrsk3.key DEBUG large
1SCF - TEST MNDO CALCULATION OF FORMALDEHYDE +large
CALCULATED HEAT OF FORMATION SHOULD BE = -39.819 KCAL
H 0.0000000 0 0.000000 0 0.000000 0 0 0 0 0.0033
C 1.1038875 1 0.000000 0 0.000000 0 1 0 0 0.2397
H 1.1038853 1 113.887246 1 0.000000 0 2 1 0 0.0033
O 1.2268927 1 123.055522 1 -179.999565 1 2 1 3 -0.2463
SPIN LOCAL ENPART UHF TRIPLET
1SCF - UHF TRIPLET TEST MNDO CALCULATION OF FORMALDEHYDE
CALCULATED HEAT OF FORMATION SHOULD BE = 15.712
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 0 0.000000 0 0.000000 0 1 0 0 0.1199
C 1.087803 1 180.000000 0 180.000000 0 2 1 0 -0.1975
H 1.086619 1 121.677600 1 -179.315636 1 3 2 1 0.1190
O 1.298843 1 119.396428 1 177.755070 1 3 2 4 -0.0413
XX 0.960000 1 117.708168 1 179.427042 1 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
0scf aigout symmetry
Formaldehyde
Verify that Gaussian Z-matrix is correct in the output
o
c 1.2 1
h 1.1 1 120 1
h 1.1 0 120 0 180 0 2 1 3
3 1 4
3 2 4
POLAR DEBUG ANALYT GNORM=0.02 T=30M LINMIN EXTERNAL=PARAS.DAT PM3 &
graph search dep
External param's turn PM3 into AM1 HEAT: -31.4977
XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0011
C 1.106118 1 180.000000 0 180.000000 0 2 1 0 0.2923
H 1.106135 1 112.894927 1 180.000000 0 3 2 1 -0.0011
O 1.216395 1 123.560741 1 180.000000 0 3 2 4 -0.2901
XX 2.166435 0 150.770198 0 0.000000 0 3 2 4
0 0.000000 0 0.000000 0 0.000000 0 0 0 0
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