Input
!
! H atom anion ci
!
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=-1 RUNTYP=ENERGY
CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NPFUNC=3
DIFFS=.TRUE. $END
$CIDRT GROUP=C1 IEXCIT=2 NFZC=0 NDOC=1 NALP=0 NVAL=12 $END
$GUGDIA NSTATE=5 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=13 $END
$DATA
H-Atom-Anion, CI
C1
H 1.0 0.00000 0.00000 0.00000
$END
--- RHF ORBITALS --- GENERATED AT 10:28:40 LT 27-AUG-2002
H-Atom Anion
E(RHF)= -0.4869627387, E(NUC)= 0.0000000000, 8 ITERS
$VEC
1 1 1.53129035E-01 2.91904896E-01 3.15113012E-01 4.29921295E-01 0.00000000E+00
1 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
bis
13 2 3.12407258E-01 1.05096980E+00-4.04346065E-01-2.03453055E-01-6.84436778E-01
13 3 1.30203864E-01 6.55141132E-02 2.20396142E-01
$END
Output
BASIS OPTIONS
-------------
GBASIS=N311 IGAUSS= 6 POLAR=POPN311
NDFUNC= 0 DIFFSP= F
NPFUNC= 3 DIFFS= T
SPLIT3= 4.00000000 1.00000000 0.25000000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
H
1 S 1 33.865000 0.255069 ( 0.025494)
1 S 2 5.094790 0.460109 ( 0.190373)
1 S 3 1.158790 0.678321 ( 0.852161)
2 S 4 0.325840 0.307371 ( 1.000000)
3 S 5 0.102741 0.129336 ( 1.000000)
4 S 6 0.036000 0.058903 ( 1.000000)
5 P 7 3.000000 5.627839 ( 1.000000)
6 P 8 0.750000 0.994871 ( 1.000000)
7 P 9 0.187500 0.175870 ( 1.000000)
TOTAL NUMBER OF SHELLS = 7
TOTAL NUMBER OF BASIS FUNCTIONS = 13
NUMBER OF ELECTRONS = 2
CHARGE OF MOLECULE = -1
STATE MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 1
NUMBER OF OCCUPIED ORBITALS (BETA ) = 1
TOTAL NUMBER OF ATOMS = 1-------------------
RHF SCF CALCULATION
-------------------
NUCLEAR ENERGY = 0.0000000000
MAXIT = 30 NPUNCH= 2
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY CONV= 1.00E-05
SOSCF WILL OPTIMIZE 12 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF STEP= 8910 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD
1 0 0 -0.486962739 -0.486962739 0.000000062 0.000000000
2 1 0 -0.486962739 0.000000000 0.000000000 0.000000000
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL ENERGY IS -0.4869627387 AFTER 2 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-0.0425 0.2837 0.6654 0.6654 0.6654
A A A A A
1 H 1 S 0.153129 -0.128804 0.000000 0.000000 0.000000
2 H 1 S 0.291905 0.116663 0.000000 0.000000 0.000000
3 H 1 S 0.315113 -1.590490 0.000000 0.000000 0.000000
4 H 1 S 0.429921 1.751897 0.000000 0.000000 0.000000
5 H 1 X 0.000000 0.000000 0.005978 0.011574 0.021672
6 H 1 Y 0.000000 0.000000 0.000854 0.022193 -0.012088
7 H 1 Z 0.000000 0.000000 0.024554 -0.003590 -0.004856
8 H 1 X 0.000000 0.000000 -0.027685 -0.053596 -0.100358
9 H 1 Y 0.000000 0.000000 -0.003955 -0.102771 0.055975
10 H 1 Z 0.000000 0.000000 -0.113704 0.016624 0.022488
11 H 1 X 0.000000 0.000000 0.250548 0.485043 0.908249
12 H 1 Y 0.000000 0.000000 0.035792 0.930083 -0.506577
13 H 1 Z 0.000000 0.000000 1.029029 -0.150449 -0.203520
6 7 8 9 10
0.8309 2.3055 2.3055 2.3055 3.0323
A A A A A
1 H 1 S -0.094229 0.000000 0.000000 0.000000 -1.594598
2 H 1 S -1.725625 0.000000 0.000000 0.000000 2.155139
3 H 1 S 2.485816 0.000000 0.000000 0.000000 -1.427544
4 H 1 S -1.009343 0.000000 0.000000 0.000000 0.497263
5 H 1 X 0.000000 -0.005714 -0.070896 0.056303 0.000000
6 H 1 Y 0.000000 -0.090244 0.008963 0.002126 0.000000
7 H 1 Z 0.000000 -0.007224 -0.055878 -0.071094 0.000000
8 H 1 X 0.000000 0.080495 0.998648 -0.793084 0.000000
9 H 1 Y 0.000000 1.271190 -0.126247 -0.029950 0.000000
10 H 1 Z 0.000000 0.101765 0.787098 1.001439 0.000000
11 H 1 X 0.000000 -0.040027 -0.496585 0.394367 0.000000
12 H 1 Y 0.000000 -0.632109 0.062778 0.014893 0.000000
13 H 1 Z 0.000000 -0.050603 -0.391390 -0.497973 0.000000
11 12 13
8.9108 8.9108 8.9108
A A A
1 H 1 S 0.000000 0.000000 0.000000
2 H 1 S 0.000000 0.000000 0.000000
3 H 1 S 0.000000 0.000000 0.000000
4 H 1 S 0.000000 0.000000 0.000000
5 H 1 X -0.079906 -0.670422 1.063853
6 H 1 Y 1.248956 0.081568 0.145212
7 H 1 Z -0.146133 1.063726 0.659366
8 H 1 X 0.052038 0.436607 -0.692827
9 H 1 Y -0.813374 -0.053121 -0.094568
10 H 1 Z 0.095168 -0.692744 -0.429407
11 H 1 X -0.016757 -0.140592 0.223098
12 H 1 Y 0.261915 0.017106 0.030452
13 H 1 Z -0.030645 0.223071 0.138274
...... END OF RHF CALCULATION ......
------------------------------
properties for the RHF density
------------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -0.8888872180
TWO ELECTRON ENERGY = 0.4019244793
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -0.4869627387
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.4019244793
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.3808107885
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -0.9788863092
TOTAL KINETIC ENERGY = 0.4919235704
VIRIAL RATIO (V/T) = 1.9899154421
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1
2.000000
1 2.000000
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.17030 0.18573
2 H 1 S 0.49496 0.48574
3 H 1 S 0.60221 0.67755
4 H 1 S 0.73253 0.65098
5 H 1 X 0.00000 0.00000
6 H 1 Y 0.00000 0.00000
7 H 1 Z 0.00000 0.00000
8 H 1 X 0.00000 0.00000
9 H 1 Y 0.00000 0.00000
10 H 1 Z 0.00000 0.00000
11 H 1 X 0.00000 0.00000
12 H 1 Y 0.00000 0.00000
13 H 1 Z 0.00000 0.00000
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1
1 2.0000000
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 H 2.000000 -1.000000 2.000000 -1.000000
GUGA CI RUN OPTIONS NRNFG NPFLG
-------------------------------------
-DRT- TABLE 1 0
TRANSFORMATION 1 0
ENERGY MATRIX 1 0
DIAGONALIZATION 1 0
1E-DENSITY MATRIX 1 0
2E-DENSITY MATRIX 0 0
LAGRANGIAN MATRIX 0 0
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C1 NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 1 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 0
NVAL= 12
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 13 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A A A A A A A A A A
DOC VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A
VAL VAL VAL
MOLECULAR CHARGE = -1
NUMBER OF ALPHA ELECTRONS = 1
NUMBER OF BETA ELECTRONS = 1
THE ELECTRONIC STATE IS 1-A
THE DISTINCT ROW TABLE HAS 38 ROWS.
THE WAVEFUNCTION CONTAINS 91 WALKS (CSF-S).
THE 10 LOWEST DIAGONAL ELEMENTS OF THE HAMILTONIAN ARE
-0.4869627 (CSF 1) -0.2893302 (CSF 79) -0.0778212 (CSF 91)
-0.0127148 (CSF 46) -0.0127148 (CSF 67) -0.0127148 (CSF 56)
0.1113704 (CSF 88) 0.1113704 (CSF 90) 0.1113704 (CSF 89)
0.1561011 (CSF 37)
SOLUTION FOUND WITH DIRECT METHOD
STATE # 1 ENERGY = -0.523493613
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.976016 2000000000000
45 -0.057691 0000020000000
55 -0.058513 0000200000000
66 -0.058513 0002000000000
78 -0.058513 0020000000000
87 -0.110713 0100010000000
91 -0.137884 0200000000000
STATE # 2 ENERGY = -0.355022700
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 -0.077313 2000000000000
37 -0.069201 1000010000000
45 0.061463 0000020000000
79 0.895109 1100000000000
87 -0.112382 0100010000000
91 -0.405468 0200000000000
STATE # 3 ENERGY = -0.069544787
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.139126 2000000000000
37 0.222746 1000010000000
79 0.435374 1100000000000
87 0.270239 0100010000000
91 0.816513 0200000000000
STATE # 4 ENERGY = -0.032657985
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
46 0.846668 1000100000000
54 -0.145856 0000110000000
56 0.129900 1001000000000
67 0.462893 1010000000000
75 -0.079743 0010010000000
88 -0.127501 0100100000000
90 -0.069708 0110000000000
STATE # 5 ENERGY = -0.032657985
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
46 -0.424567 1000100000000
54 0.073140 0000110000000
56 -0.237833 1001000000000
67 0.843308 1010000000000
75 -0.145277 0010010000000
88 0.063936 0100100000000
90 -0.126995 0110000000000
RENORMALIZED DAVIDSON CORRECTION FOR 1-REFERENCE CI.
C0SQ= 0.952607 EREF= -0.486963 E-E(REF)= 0.036531 E(Q)= 0.001817
GIVES A E(SD+Q) ESTIMATE OF -0.5253110718
...... END OF CI-MATRIX DIAGONALIZATION ......
--------------------------------------
CI DENSITY MATRIX AND NATURAL ORBITALS
--------------------------------------
NFLGDM= 1 0 0 0 0
NWORD= 0 IROOT= 1 IBLOCK= 0
THE ENERGY OF STATE -IROOT- IS -0.5234936132
NUMBER OF STATES = 5
NUMBER OF CONFIGURATIONS = 91
NUMBER OF 1E-LOOPS = 611
CI EIGENSTATE 1 TOTAL ENERGY = -0.5234936132
NATURAL ORBITALS IN ATOMIC ORBITAL BASIS
----------------------------------------
1 2 3 4 5
1.9069 0.0698 0.0076 0.0076 0.0076
1 H 1 S 0.159999 -0.279483 0.000000 0.000000 0.000000
2 H 1 S 0.309589 -0.638893 0.000000 0.000000 0.000000
3 H 1 S 0.262355 -0.164685 0.000000 0.000000 0.000000
4 H 1 S 0.466757 0.998874 0.000000 0.000000 0.000000
5 H 1 X 0.000000 0.000000 0.004894 -0.004167 -0.011491
6 H 1 Y 0.000000 0.000000 -0.011051 0.003782 -0.006078
7 H 1 Z 0.000000 0.000000 0.005224 0.011904 -0.002092
8 H 1 X 0.000000 0.000000 0.065532 -0.055795 -0.153859
9 H 1 Y 0.000000 0.000000 -0.147962 0.050636 -0.081383
10 H 1 Z 0.000000 0.000000 0.069948 0.159383 -0.028005
11 H 1 X 0.000000 0.000000 0.329100 -0.280200 -0.772679
12 H 1 Y 0.000000 0.000000 -0.743067 0.254293 -0.408704
13 H 1 Z 0.000000 0.000000 0.351278 0.800422 -0.140643
6 7 8 9 10
0.0003 0.0001 0.0001 0.0001 0.0000
1 H 1 S 0.867271 0.000000 0.000000 0.000000 -1.317494
2 H 1 S 0.075668 0.000000 0.000000 0.000000 2.685418
3 H 1 S -1.707270 0.000000 0.000000 0.000000 -2.799178
4 H 1 S 1.250757 0.000000 0.000000 0.000000 1.319096
5 H 1 X 0.000000 0.085513 0.018859 0.046102 0.000000
6 H 1 Y 0.000000 0.022094 0.067730 -0.068688 0.000000
7 H 1 Z 0.000000 -0.044642 0.069646 0.054315 0.000000
8 H 1 X 0.000000 0.976459 0.215351 0.526426 0.000000
9 H 1 Y 0.000000 0.252283 0.773396 -0.784338 0.000000
10 H 1 Z 0.000000 -0.509759 0.795271 0.620212 0.000000
11 H 1 X 0.000000 -0.703893 -0.155239 -0.379481 0.000000
12 H 1 Y 0.000000 -0.181862 -0.557512 0.565400 0.000000
13 H 1 Z 0.000000 0.367466 -0.573282 -0.447088 0.000000
11 12 13
0.0000 0.0000 0.0000
1 H 1 S 0.000000 0.000000 0.000000
2 H 1 S 0.000000 0.000000 0.000000
3 H 1 S 0.000000 0.000000 0.000000
4 H 1 S 0.000000 0.000000 0.000000
5 H 1 X 1.061726 -0.673500 -0.075301
6 H 1 Y 0.139158 0.079690 1.249327
7 H 1 Z 0.663255 1.061405 -0.141581
8 H 1 X -0.847864 0.537838 0.060134
9 H 1 Y -0.111128 -0.063639 -0.997677
10 H 1 Z -0.529657 -0.847608 0.113063
11 H 1 X 0.325457 -0.206452 -0.023083
12 H 1 Y 0.042657 0.024428 0.382964
13 H 1 Z 0.203312 0.325359 -0.043400
PROPERTIES WILL BE COMPUTED FOR ROOT 1
...... END OF DENSITY MATRIX CALCULATION ......
CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------
properties for the CI density
-----------------------------
-----------------
ENERGY COMPONENTS
-----------------
WAVEFUNCTION NORMALIZATION = 1.0000000000
ONE ELECTRON ENERGY = -0.8560722785
TWO ELECTRON ENERGY = 0.3325786653
NUCLEAR REPULSION ENERGY = 0.0000000000
------------------
TOTAL ENERGY = -0.5234936132
ELECTRON-ELECTRON POTENTIAL ENERGY = 0.3325786653
NUCLEUS-ELECTRON POTENTIAL ENERGY = -1.3952588381
NUCLEUS-NUCLEUS POTENTIAL ENERGY = 0.0000000000
------------------
TOTAL POTENTIAL ENERGY = -1.0626801728
TOTAL KINETIC ENERGY = 0.5391865597
VIRIAL RATIO (V/T) = 1.9708951452
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL
1 2 3 4 5
1.906899 0.069780 0.007554 0.007554 0.007554
1 1.906899 0.069780 0.007554 0.007554 0.007554
6 7 8 9 10
0.000344 0.000095 0.000095 0.000095 0.000023
1 0.000344 0.000095 0.000095 0.000095 0.000023
11 12 13
0.000002 0.000002 0.000002
1 0.000002 0.000002 0.000002
WARNING! CI POPULATIONS SHOWN ABOVE ARE FOR THE NATURAL ORBITALS.
IGNORE THE ABOVE DATA FOR CI FUNCTIONS WHICH ARE NOT OF -FORS- TYPE.
THE FOLLOWING POPULATIONS ARE CORRECT FOR ANY CI WAVEFUNCTION.
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 H 1 S 0.18365 0.20302
2 H 1 S 0.52177 0.48308
3 H 1 S 0.47468 0.61235
4 H 1 S 0.79694 0.67860
5 H 1 X 0.00003 0.00008
6 H 1 Y 0.00003 0.00008
7 H 1 Z 0.00003 0.00008
8 H 1 X 0.00100 0.00147
9 H 1 Y 0.00100 0.00147
10 H 1 Z 0.00100 0.00147
11 H 1 X 0.00662 0.00610
12 H 1 Y 0.00662 0.00610
13 H 1 Z 0.00662 0.00610