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Warnungen

N2, Triplett, CI, Hess

!
! N2-Molekuel, CI, Triplett
!
$CONTRL SCFTYP=ROHF MULT=3 RUNTYP=HESSIAN COORD=HINT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$FORCE METHOD=NUMERIC $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=6 NALP=2 NVAL=18 $END
$GUGDIA NSTATE=6 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=26 $END
$DATA
N2-Molekuel, CI, Triplett
DNH 2

N 7.0 LC 0.6657542058 0.0 0.0 + O
$END

--- ROHF ORBITALS --- GENERATED AT 21:24:40 LT 7-OCT-2002
N2-Molekuel, CI, Triplett
E(ROHF)= -108.7071084641, E(NUC)= 19.7158790761, 6 ITERS
$VEC
1 1 3.94633826E-01 3.31502501E-01-2.17455929E-03 0.00000000E+00 0.00000000E+00
1 2 1.96863310E-03 5.14368745E-04 0.00000000E+00 0.00000000E+00-6.77350075E-04
 

***** ERROR *****
GAMESS DOES NOT PERMIT RUNTYP=HESSIAN WITH SCFTYP=ROHF
SINCE THERE IS NO CI GRADIENT EXCEPT FOR RHF.

 

h2_1minus_d-aug-cc-pvqz_opt

* * * WARNING * * *
------------------------------------------------------------------------------
THE OVERLAP MATRIX HAS 2 EIGENVALUES BELOW 1.0E-05.
THE SMALLEST OF THESE IS 2.32265E-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:
0.7279 - H XYZ, SHELL 28, AO 110
0.7279 - H XYZ, SHELL 10, AO 35
0.5705 - H 2 XY, SHELL 26, AO 92
0.5705 - H 1 XY, SHELL 8, AO 17
0.4817 - H 2 XZ, SHELL 26, AO 93
0.4817 - H 2 YZ, SHELL 26, AO 94
0.4817 - H 1 XZ, SHELL 8, AO 18
0.4817 - H 1 YZ, SHELL 8, AO 19
0.2571 - H 2 XY, SHELL 27, AO 98
0.2571 - H 1 XY, SHELL 9, AO 23
0.1637 - H XYZ, SHELL 32, AO 130
0.1637 - H XYZ, SHELL 14, AO 55
0.1412 - H XYZ, SHELL 18, AO 75
0.1412 - H XYZ, SHELL 36, AO 150
0.4263E-01 - H 1 XZ, SHELL 9, AO 24
0.4263E-01 - H 1 YZ, SHELL 9, AO 25
0.4263E-01 - H 2 XZ, SHELL 27, AO 99
0.4263E-01 - H 2 YZ, SHELL 27, AO 100
0.3980E-01 - H 1 XY, SHELL 13, AO 43
0.3980E-01 - H 2 XY, SHELL 31, AO 118
0.2712E-01 - H 1 YY, SHELL 8, AO 15
0.2712E-01 - H 1 XX, SHELL 8, AO 14
0.2712E-01 - H 2 XX, SHELL 26, AO 89
0.2712E-01 - H 2 YY, SHELL 26, AO 90
0.2639E-01 - H 1 ZZ, SHELL 8, AO 16
0.2639E-01 - H 2 ZZ, SHELL 26, AO 91
0.2434E-01 - H 2 XY, SHELL 35, AO 138
0.2434E-01 - H 1 XY, SHELL 17, AO 63
0.1365E-01 - H 1 S, SHELL 1, AO 1
0.1365E-01 - H 2 S, SHELL 19, AO 76
0.1069E-01 - H ZZX, SHELL 18, AO 73
0.1069E-01 - H ZZY, SHELL 18, AO 74
0.1069E-01 - H ZZX, SHELL 36, AO 148
0.1069E-01 - H ZZY, SHELL 36, AO 149
0.9873E-02 - H 2 YZ, SHELL 35, AO 140
0.9873E-02 - H 2 XZ, SHELL 35, AO 139
0.9873E-02 - H 1 YZ, SHELL 17, AO 65
0.9873E-02 - H 1 XZ, SHELL 17, AO 64
0.9400E-02 - H YYX, SHELL 18, AO 71
0.9400E-02 - H YYX, SHELL 36, AO 146
0.9400E-02 - H XXY, SHELL 18, AO 69
0.9400E-02 - H XXY, SHELL 36, AO 144
0.8042E-02 - H 1 XX, SHELL 9, AO 20
0.8042E-02 - H 1 YY, SHELL 9, AO 21
0.8042E-02 - H 2 YY, SHELL 27, AO 96
0.8042E-02 - H 2 XX, SHELL 27, AO 95
0.7938E-02 - H 2 Y, SHELL 34, AO 133
0.7938E-02 - H 2 X, SHELL 34, AO 132
0.7938E-02 - H 1 Y, SHELL 16, AO 58
0.7938E-02 - H 1 X, SHELL 16, AO 57
0.6554E-02 - H 1 S, SHELL 15, AO 56
0.6554E-02 - H 2 S, SHELL 33, AO 131
0.4831E-02 - H XXY, SHELL 14, AO 49
0.4831E-02 - H YYX, SHELL 14, AO 51
0.4831E-02 - H XXY, SHELL 32, AO 124
0.4831E-02 - H YYX, SHELL 32, AO 126
0.4286E-02 - H ZZY, SHELL 14, AO 54
0.4286E-02 - H ZZX, SHELL 14, AO 53
0.4286E-02 - H ZZY, SHELL 32, AO 129
0.4286E-02 - H ZZX, SHELL 32, AO 128
0.3981E-02 - H 2 YZ, SHELL 31, AO 120
0.3981E-02 - H 2 XZ, SHELL 31, AO 119
0.3981E-02 - H 1 YZ, SHELL 13, AO 45
0.3981E-02 - H 1 XZ, SHELL 13, AO 44
0.3349E-02 - H XXY, SHELL 10, AO 29
0.3349E-02 - H YYX, SHELL 10, AO 31
0.3349E-02 - H XXY, SHELL 28, AO 104
0.3349E-02 - H YYX, SHELL 28, AO 106
0.3321E-02 - H ZZY, SHELL 10, AO 34
0.3321E-02 - H ZZX, SHELL 10, AO 33
0.3321E-02 - H ZZY, SHELL 28, AO 109
0.3321E-02 - H ZZX, SHELL 28, AO 108
0.3163E-02 - H XXZ, SHELL 18, AO 70
0.3163E-02 - H YYZ, SHELL 18, AO 72
0.3163E-02 - H XXZ, SHELL 36, AO 145
0.3163E-02 - H YYZ, SHELL 36, AO 147
0.2718E-02 - H XXZ, SHELL 28, AO 105
0.2718E-02 - H YYZ, SHELL 28, AO 107
0.2718E-02 - H YYZ, SHELL 10, AO 32
0.2718E-02 - H XXZ, SHELL 10, AO 30
0.2357E-02 - H 1 XX, SHELL 17, AO 60
0.2357E-02 - H 2 XX, SHELL 35, AO 135
0.2357E-02 - H 1 YY, SHELL 17, AO 61
0.2357E-02 - H 2 YY, SHELL 35, AO 136
0.1954E-02 - H XXX, SHELL 18, AO 66
0.1954E-02 - H XXX, SHELL 36, AO 141
0.1954E-02 - H YYY, SHELL 18, AO 67
0.1954E-02 - H YYY, SHELL 36, AO 142
0.1826E-02 - H XXZ, SHELL 32, AO 125
0.1826E-02 - H YYZ, SHELL 32, AO 127
0.1826E-02 - H YYZ, SHELL 14, AO 52
0.1826E-02 - H XXZ, SHELL 14, AO 50
0.1340E-02 - H 1 Y, SHELL 5, AO 6
0.1340E-02 - H 1 X, SHELL 5, AO 5
0.1340E-02 - H 2 Y, SHELL 23, AO 81
0.1340E-02 - H 2 X, SHELL 23, AO 80
0.1255E-02 - H 1 ZZ, SHELL 9, AO 22
0.1255E-02 - H 2 ZZ, SHELL 27, AO 97
0.1080E-02 - H 1 ZZ, SHELL 17, AO 62
0.1080E-02 - H 2 ZZ, SHELL 35, AO 137
0.1069E-02 - H 2 Z, SHELL 23, AO 82
0.1069E-02 - H 1 Z, SHELL 5, AO 7
0.9751E-03 - H YYY, SHELL 14, AO 47
0.9751E-03 - H XXX, SHELL 14, AO 46
0.9751E-03 - H YYY, SHELL 32, AO 122
0.9751E-03 - H XXX, SHELL 32, AO 121
0.8950E-03 - H 2 S, SHELL 20, AO 77
0.8950E-03 - H 1 S, SHELL 2, AO 2
0.7785E-03 - H 2 X, SHELL 30, AO 112
0.7785E-03 - H 1 X, SHELL 12, AO 37
0.7785E-03 - H 1 Y, SHELL 12, AO 38
0.7785E-03 - H 2 Y, SHELL 30, AO 113
0.6725E-03 - H YYY, SHELL 10, AO 27
0.6725E-03 - H XXX, SHELL 10, AO 26
0.6725E-03 - H YYY, SHELL 28, AO 102
0.6725E-03 - H XXX, SHELL 28, AO 101
0.5528E-03 - H ZZZ, SHELL 18, AO 68
0.5528E-03 - H ZZZ, SHELL 36, AO 143
0.5335E-03 - H ZZZ, SHELL 28, AO 103
0.5335E-03 - H ZZZ, SHELL 10, AO 28
0.5203E-03 - H 2 XX, SHELL 31, AO 115
0.5203E-03 - H 2 YY, SHELL 31, AO 116
0.5203E-03 - H 1 XX, SHELL 13, AO 40
0.5203E-03 - H 1 YY, SHELL 13, AO 41
0.4139E-03 - H ZZZ, SHELL 32, AO 123
0.4139E-03 - H ZZZ, SHELL 14, AO 48
0.2622E-03 - H 2 ZZ, SHELL 31, AO 117
0.2622E-03 - H 1 ZZ, SHELL 13, AO 42
0.2084E-03 - H 1 Y, SHELL 7, AO 12
0.2084E-03 - H 1 X, SHELL 7, AO 11
0.2084E-03 - H 2 Y, SHELL 25, AO 87
0.2084E-03 - H 2 X, SHELL 25, AO 86
0.1205E-03 - H 1 Z, SHELL 16, AO 59
0.1205E-03 - H 2 Z, SHELL 34, AO 134
0.1050E-03 - H 2 Z, SHELL 25, AO 88
0.1050E-03 - H 1 Z, SHELL 7, AO 13
0.8448E-04 - H 1 Y, SHELL 6, AO 9
0.8448E-04 - H 1 X, SHELL 6, AO 8
0.8448E-04 - H 2 Y, SHELL 24, AO 84
0.8448E-04 - H 2 X, SHELL 24, AO 83
0.6666E-04 - H 2 Z, SHELL 24, AO 85
0.6666E-04 - H 1 Z, SHELL 6, AO 10
0.3173E-04 - H 1 Z, SHELL 12, AO 39
0.3173E-04 - H 2 Z, SHELL 30, AO 114
0.2830E-04 - H 1 S, SHELL 3, AO 3
0.2830E-04 - H 2 S, SHELL 21, AO 78
0.3246E-05 - H 2 S, SHELL 22, AO 79
0.3246E-05 - H 1 S, SHELL 4, AO 4
0.3044E-05 - H 1 S, SHELL 11, AO 36
0.3044E-05 - H 2 S, SHELL 29, AO 111

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

SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. ALPHA SET(S).
2 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=AG 2=B1U 3=AG 4=AG 5=AG 6=AG 7=AG
8=AG 9=AG 10=AG 11=AG 12=AG

SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BETA SET(S).
1 ORBITALS ARE OCCUPIED ( 0 CORE ORBITALS).
1=AG 2=B1U 3=AG 4=AG 5=AG 6=AG 7=AG
8=AG 9=AG 10=AG 11=AG
...... END OF INITIAL ORBITAL SELECTION ......
 

Elektronisch angeregte Zustände mit MCSCF

***** ERROR *****
GAMESS DOES NOT PERMIT RUNTYP=OPTIMIZE WITH SCFTYP=MCSCF
SINCE THERE IS NO CI GRADIENT EXCEPT FOR RHF.
 

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