Ceilidh ... MCSCF CALCULATIONS OF ACETILENE + O3

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MCSCF CALCULATIONS OF ACETILENE + O3

Hello, everybody
I perform MCSCF(14,11)/aug-cc-pvdz calculations of reaction c2h2(acetylene)+O3(ozone)

I have two questions:
1) At this calculations, i have vectors converged, but during thirst step
of calculations hessian or thirst step of nseach i have vectors scf inconverged.
I changed the initial geometry, but with this reagents the problem remains.

2) All my calculations with firefly in aug-cc-pvdz gives me always warning,
i tried to change input file as it was written in warning, but it didnot helped

* * * WARNING * * *
------------------------------------------------------------------------------
THE OVERLAP MATRIX HAS 1 EIGENVALUES BELOW 1.0E-05.
THE SMALLEST OF THESE IS 3.02892E-06.
THIS INDICATES A PARTIAL LINEAR DEPENDENCE IN YOUR ATOMIC BASIS.

TO OBTAIN SCF CONVERGENCE MAY REQUIRE
MORE ACCURATE INTEGRAL EVALUATION (INTTYP=HONDO, ICUT=11, ITOL=30 IN $CONTRL),
MORE ACCURATE DIRECT SCF FOCK MATRIX FORMATION (FDIFF=.FALSE. IN $SCF), OR
CHANGING CONVERGERS (DIIS=.T. SOSCF=.F. IN $SCF).

EIGENVALUES BELOW 1.0D-07 PROBABLY WON'T CONVERGE.
EIGENVALUES BETWEEN 1.0D-07 AND 1.0D-06 MAY REQUIRE
LOOSENING OF -NCONV- DENSITY CONVERGENCE IN $SCF.

THE OVERALL DEGREES OF AOS LINEAR INDEPENDENCE ARE:
0.6754 - O 7 XZ, SHELL 52, AO 132
0.6753 - O 5 XZ, SHELL 34, AO 82
0.6580 - O 6 XZ, SHELL 43, AO 107
0.6529 - C 2 XZ, SHELL 15, AO 39
0.6526 - C 1 XZ, SHELL 6, AO 14
0.6450 - O 7 Z, SHELL 50, AO 124
0.6447 - O 5 Z, SHELL 32, AO 74
0.6375 - O 5 YZ, SHELL 34, AO 83
0.6371 - O 7 YZ, SHELL 52, AO 133
0.6231 - O 5 XY, SHELL 34, AO 81
0.6225 - O 7 XY, SHELL 52, AO 131
0.6165 - O 6 XY, SHELL 43, AO 106
0.6014 - O 6 X, SHELL 41, AO 97
0.5958 - O 6 Z, SHELL 41, AO 99
0.5917 - O 6 YZ, SHELL 43, AO 108
0.5815 - O 5 X, SHELL 32, AO 72
0.5812 - O 7 X, SHELL 50, AO 122
0.5529 - O 5 Y, SHELL 32, AO 73
0.5523 - O 7 Y, SHELL 50, AO 123
0.5406 - C 2 Z, SHELL 13, AO 31
0.5405 - C 1 Z, SHELL 4, AO 6
0.5309 - H 3 Z, SHELL 21, AO 55
0.5309 - H 4 Z, SHELL 26, AO 64
0.4964 - O 6 Y, SHELL 41, AO 98
0.4358 - C 2 X, SHELL 13, AO 29
0.4355 - C 1 X, SHELL 4, AO 4
0.4147 - H 3 X, SHELL 21, AO 53
0.4143 - H 4 X, SHELL 26, AO 62
0.3583 - C 1 YZ, SHELL 6, AO 15
0.3583 - C 2 YZ, SHELL 15, AO 40
0.2656 - C 2 XY, SHELL 15, AO 38
0.2647 - C 1 XY, SHELL 6, AO 13
0.1803 - C 1 Y, SHELL 4, AO 5
0.1803 - C 2 Y, SHELL 13, AO 30
0.1718 - O 7 XZ, SHELL 55, AO 142
0.1712 - O 5 XZ, SHELL 37, AO 92
0.1522 - C 2 XZ, SHELL 18, AO 49
0.1513 - H 4 Y, SHELL 26, AO 63
0.1512 - H 3 Y, SHELL 21, AO 54
0.1510 - C 1 XZ, SHELL 9, AO 24
0.1465 - O 5 ZZ, SHELL 34, AO 80
0.1465 - O 7 ZZ, SHELL 52, AO 130
0.1464 - O 5 XX, SHELL 34, AO 78
0.1464 - O 7 XX, SHELL 52, AO 128
0.1462 - O 5 YY, SHELL 34, AO 79
0.1462 - O 7 YY, SHELL 52, AO 129
0.1426 - O 6 ZZ, SHELL 43, AO 105
0.1422 - O 6 YY, SHELL 43, AO 104
0.1413 - O 6 XX, SHELL 43, AO 103
0.1211 - C 1 XX, SHELL 6, AO 10
0.1211 - C 2 XX, SHELL 15, AO 35
0.1134 - C 1 ZZ, SHELL 6, AO 12
0.1134 - C 2 ZZ, SHELL 15, AO 37
0.8369E-01 - O 5 S, SHELL 29, AO 69
0.8360E-01 - O 7 S, SHELL 47, AO 119
0.8166E-01 - O 6 XZ, SHELL 46, AO 117
0.7582E-01 - O 6 S, SHELL 38, AO 94
0.7486E-01 - H 4 S, SHELL 24, AO 60
0.7486E-01 - H 3 S, SHELL 19, AO 51
0.6889E-01 - O 5 XY, SHELL 37, AO 91
0.6824E-01 - O 7 XY, SHELL 55, AO 141
0.6484E-01 - C 1 S, SHELL 1, AO 1
0.6484E-01 - C 2 S, SHELL 10, AO 26
0.5191E-01 - C 2 Z, SHELL 17, AO 44
0.5186E-01 - C 1 Z, SHELL 8, AO 19
0.4261E-01 - O 5 YZ, SHELL 37, AO 93
0.4245E-01 - O 7 YZ, SHELL 55, AO 143
0.3909E-01 - O 5 S, SHELL 30, AO 70
0.3904E-01 - O 7 S, SHELL 48, AO 120
0.3574E-01 - C 1 YY, SHELL 6, AO 11
0.3572E-01 - C 2 YY, SHELL 15, AO 36
0.3516E-01 - O 6 S, SHELL 39, AO 95
0.3167E-01 - O 7 Z, SHELL 54, AO 137
0.3159E-01 - O 5 Z, SHELL 36, AO 87
0.3140E-01 - O 6 XY, SHELL 46, AO 116
0.3101E-01 - O 6 X, SHELL 45, AO 110
0.2957E-01 - O 5 XX, SHELL 37, AO 88
0.2949E-01 - O 7 XX, SHELL 55, AO 138
0.2852E-01 - C 1 S, SHELL 2, AO 2
0.2852E-01 - C 2 S, SHELL 11, AO 27
0.2780E-01 - O 7 ZZ, SHELL 55, AO 140
0.2779E-01 - H 3 Z, SHELL 23, AO 59
0.2778E-01 - O 5 ZZ, SHELL 37, AO 90
0.2778E-01 - H 4 Z, SHELL 28, AO 68
0.2522E-01 - O 6 XX, SHELL 46, AO 113
0.2246E-01 - O 6 Z, SHELL 45, AO 112
0.2046E-01 - O 5 X, SHELL 36, AO 85
0.2033E-01 - O 7 X, SHELL 54, AO 135
0.1933E-01 - O 6 YZ, SHELL 46, AO 118
0.1902E-01 - O 6 ZZ, SHELL 46, AO 115
0.1712E-01 - O 5 X, SHELL 33, AO 75
0.1693E-01 - O 7 X, SHELL 51, AO 125
0.1530E-01 - H 3 X, SHELL 23, AO 57
0.1528E-01 - H 4 X, SHELL 28, AO 66
0.1519E-01 - O 5 Y, SHELL 36, AO 86
0.1504E-01 - O 7 Y, SHELL 54, AO 136
0.1233E-01 - C 2 X, SHELL 17, AO 42
0.1225E-01 - C 1 X, SHELL 8, AO 17
0.1059E-01 - O 5 YY, SHELL 37, AO 89
0.1042E-01 - O 7 YY, SHELL 55, AO 139
0.1037E-01 - O 5 Z, SHELL 33, AO 77
0.1033E-01 - O 7 Z, SHELL 51, AO 127
0.9583E-02 - O 6 X, SHELL 42, AO 100
0.7646E-02 - C 1 YZ, SHELL 9, AO 25
0.7646E-02 - C 2 YZ, SHELL 18, AO 50
0.7448E-02 - C 2 ZZ, SHELL 18, AO 47
0.7448E-02 - C 1 ZZ, SHELL 9, AO 22
0.6997E-02 - C 2 XX, SHELL 18, AO 45
0.6986E-02 - C 1 XX, SHELL 9, AO 20
0.6895E-02 - O 6 YY, SHELL 46, AO 114
0.5378E-02 - C 1 Z, SHELL 5, AO 9
0.5377E-02 - C 2 Z, SHELL 14, AO 34
0.5374E-02 - O 6 Z, SHELL 42, AO 102
0.4920E-02 - O 6 Y, SHELL 45, AO 111
0.4521E-02 - C 1 XY, SHELL 9, AO 23
0.4517E-02 - C 2 XY, SHELL 18, AO 48
0.4355E-02 - H 4 Y, SHELL 28, AO 67
0.4355E-02 - H 3 Y, SHELL 23, AO 58
0.3180E-02 - O 5 Y, SHELL 33, AO 76
0.3108E-02 - O 7 Y, SHELL 51, AO 126
0.2609E-02 - H 3 S, SHELL 22, AO 56
0.2609E-02 - H 4 S, SHELL 27, AO 65
0.2582E-02 - C 2 X, SHELL 14, AO 32
0.2575E-02 - C 1 X, SHELL 5, AO 7
0.2190E-02 - O 5 S, SHELL 31, AO 71
0.2151E-02 - O 7 S, SHELL 49, AO 121
0.1463E-02 - O 6 Y, SHELL 42, AO 101
0.1458E-02 - O 6 S, SHELL 40, AO 96
0.1404E-02 - O 5 S, SHELL 35, AO 84
0.1392E-02 - O 7 S, SHELL 53, AO 134
0.1026E-02 - O 6 S, SHELL 44, AO 109
0.6838E-03 - C 1 Y, SHELL 8, AO 18
0.6836E-03 - C 2 Y, SHELL 17, AO 43
0.3763E-03 - H 3 S, SHELL 20, AO 52
0.3762E-03 - H 4 S, SHELL 25, AO 61
0.1805E-03 - C 2 YY, SHELL 18, AO 46
0.1805E-03 - C 1 YY, SHELL 9, AO 21
0.6473E-04 - C 2 S, SHELL 16, AO 41
0.6473E-04 - C 1 S, SHELL 7, AO 16
0.2845E-04 - C 1 Y, SHELL 5, AO 8
0.2845E-04 - C 2 Y, SHELL 14, AO 33
0.8058E-05 - C 2 S, SHELL 12, AO 28
0.8058E-05 - C 1 S, SHELL 3, AO 3

YOU MAY CONSIDER DROPPING ONE OR MORE AOS, STARTING FROM THE END OF THIS LIST.

This message contains the 185 kb attachment
[ Accd_C2H2K_mc2.7z ] the out file of calculations c2h2+o3

Sat Oct 29 '11 1:39pm

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