! EXAM 15.
!    C2- diatom, in the electronic state doublet-pi-u.
!    This illustrates a open shell SCF calculation, using
!    fed in coupling coefficients, and the GVB/ROHF code.
!
!    The FINAL energy is -75.5579181058 after 8 iterations.
!
 $CONTRL SCFTYP=GVB  MULT=2  ICHARG=-1  UNITS=BOHR  $END
 $SYSTEM TIMLIM=1 $END
 $BASIS  GBASIS=DH NDFUNC=1 POLAR=DUNNING $END
 $DATA
C2-...DOUBLET-PI-UNGERADE...OPEN SHELL SCF
DNH      4
 
CARBON      6.0     0.0  0.0  -1.233
 $END
 $GUESS  GUESS=MOREAD NORB=30
         NORDER=1  IORDER(5)=7,5,6  $END
 $SCF    NCO=5  NSETO=1  NO=2  COUPLE=.TRUE.
           F(1)=1.0, 0.75
       ALPHA(1)=2.0, 1.5, 1.00
        BETA(1)=-1., -.75, -0.5    $END
 
--- RHF ORBITALS --- GENERATED AT 14:05:16THU MAR 24/88
 CC  R(C-C) = 2 * 1.233 BOHR   BAS=831+1D
E(RHF)=  -75.3856001855, E(NUC)=   14.5985401460,   18 ITERS
 $VEC
 1  1-7.06500288E-01-1.39103044E-03-3.57452331E-04 0.0            0.0
 1  2 3.92819045E-04 0.0            0.0            6.10548532E-05-1.15459899E-04
 1  3-1.15459899E-04-2.50586118E-04 0.0            0.0            0.0
 1  4-7.06500288E-01-1.39103044E-03-3.57452331E-04 0.0            0.0
 1  5-3.92819045E-04 0.0            0.0           -6.10548533E-05-1.15459899E-04
 1  6-1.15459899E-04-2.50586118E-04 0.0            0.0            0.0
 2  1-7.06869243E-01-8.84733631E-04-6.47089991E-04 0.0            0.0
 2  2-5.89948085E-05 0.0            0.0            2.08449115E-04-1.11971746E-04
 2  3-1.11971746E-04 6.02658686E-05 0.0            0.0            0.0
 2  4 7.06869243E-01 8.84733631E-04 6.47089991E-04 0.0            0.0
 2  5-5.89948085E-05 0.0            0.0            2.08449115E-04 1.11971746E-04
 2  6 1.11971746E-04-6.02658686E-05 0.0            0.0            0.0
 3  1 1.70251797E-01-3.57066643E-01-2.12449183E-01 0.0            0.0
 3  2 1.70054207E-01 0.0            0.0           -1.50515565E-02 6.26152797E-03
 3  3 6.26152797E-03-2.42042627E-02 0.0            0.0            0.0
 3  4 1.70251797E-01-3.57066643E-01-2.12449183E-01 0.0            0.0
 3  5-1.70054207E-01 0.0            0.0            1.50515565E-02 6.26152797E-03
 3  6 6.26152797E-03-2.42042627E-02 0.0            0.0            0.0
 4  1 1.51967030E-01-3.54927216E-01-4.41541125E-01 0.0            0.0
 4  2-2.08199110E-01 0.0            0.0           -6.31252169E-02-5.24246216E-03
 4  3-5.24246216E-03 2.41570946E-03 0.0            0.0            0.0
 4  4-1.51967030E-01 3.54927216E-01 4.41541125E-01 0.0            0.0
 4  5-2.08199110E-01 0.0            0.0           -6.31252169E-02 5.24246216E-03
 4  6 5.24246216E-03-2.41570946E-03 0.0            0.0            0.0
 5  1 0.0            0.0            0.0            3.25101430E-01 3.84702284E-01
 5  2 0.0            1.03789966E-01 1.22817784E-01 0.0            0.0
 5  3 0.0            0.0            0.0           -2.25278014E-02-2.66578239E-02
 5  4 0.0            0.0            0.0            3.25101430E-01 3.84702284E-01
 5  5 0.0            1.03789966E-01 1.22817784E-01 0.0            0.0
 5  6 0.0            0.0            0.0            2.25278014E-02 2.66578239E-02
 6  1 0.0            0.0            0.0           -3.84702284E-01 3.25101430E-01
 6  2 0.0           -1.22817784E-01 1.03789966E-01 0.0            0.0
 6  3 0.0            0.0            0.0            2.66578239E-02-2.25278014E-02
 6  4 0.0            0.0            0.0           -3.84702284E-01 3.25101430E-01
 6  5 0.0           -1.22817784E-01 1.03789966E-01 0.0            0.0
 6  6 0.0            0.0            0.0           -2.66578239E-02 2.25278014E-02
 7  1-3.23173789E-02 3.94021551E-02 3.58196732E-01 0.0            0.0
 7  2 4.90080733E-01 0.0            0.0            2.37967149E-01 1.23144282E-03
 7  3 1.23144282E-03-1.61149736E-02 0.0            0.0            0.0
 7  4-3.23173789E-02 3.94021551E-02 3.58196732E-01 0.0            0.0
 7  5-4.90080733E-01 0.0            0.0           -2.37967149E-01 1.23144282E-03
 7  6 1.23144282E-03-1.61149736E-02 0.0            0.0            0.0
 8  1 0.0            0.0            0.0           -3.03980409E-01-3.43375411E-01
 8  2 0.0           -4.98918478E-01-5.63576903E-01 0.0            0.0
 8  3 0.0            0.0            0.0           -1.64275694E-02-1.85565360E-02
 8  4 0.0            0.0            0.0            3.03980409E-01 3.43375411E-01
 8  5 0.0            4.98918478E-01 5.63576903E-01 0.0            0.0
 8  6 0.0            0.0            0.0           -1.64275694E-02-1.85565360E-02
 9  1 0.0            0.0            0.0            3.43375411E-01-3.03980409E-01
 9  2 0.0            5.63576903E-01-4.98918478E-01 0.0            0.0
 9  3 0.0            0.0            0.0            1.85565360E-02-1.64275694E-02
 9  4 0.0            0.0            0.0           -3.43375411E-01 3.03980409E-01
 9  5 0.0           -5.63576903E-01 4.98918478E-01 0.0            0.0
 9  6 0.0            0.0            0.0            1.85565360E-02-1.64275694E-02
10  1 9.74373254E-02-6.77125169E-02-2.83741042E+00 0.0            0.0
10  2-4.44965435E-02 0.0            0.0            1.81967945E+00 2.41575461E-02
10  3 2.41575461E-02 2.35224447E-02 0.0            0.0            0.0
10  4-9.74373254E-02 6.77125169E-02 2.83741042E+00 0.0            0.0
10  5-4.44965435E-02 0.0            0.0            1.81967945E+00-2.41575461E-02
10  6-2.41575461E-02-2.35224447E-02 0.0            0.0            0.0
11  1 1.89141334E-02 3.84837871E-02 2.49048553E-01 0.0            0.0
11  2-4.86332859E-01 0.0            0.0            1.10321714E+00-9.03567950E-03
11  3-9.03567950E-03 2.64910085E-02 0.0            0.0            0.0
11  4 1.89141334E-02 3.84837871E-02 2.49048553E-01 0.0            0.0
11  5 4.86332859E-01 0.0            0.0           -1.10321714E+00-9.03567950E-03
11  6-9.03567950E-03 2.64910085E-02 0.0            0.0            0.0
12  1 0.0            0.0            0.0            1.90629940E-01 5.66680790E-01
12  2 0.0           -2.07107190E-01-6.15662292E-01 0.0            0.0
12  3 0.0            0.0            0.0           -1.37347159E-02-4.08288416E-02
12  4 0.0            0.0            0.0            1.90629940E-01 5.66680790E-01
12  5 0.0           -2.07107190E-01-6.15662292E-01 0.0            0.0
12  6 0.0            0.0            0.0            1.37347159E-02 4.08288416E-02
13  1 0.0            0.0            0.0           -5.66680790E-01 1.90629940E-01
13  2 0.0            6.15662292E-01-2.07107190E-01 0.0            0.0
13  3 0.0            0.0            0.0            4.08288416E-02-1.37347159E-02
13  4 0.0            0.0            0.0           -5.66680790E-01 1.90629940E-01
13  5 0.0            6.15662292E-01-2.07107190E-01 0.0            0.0
13  6 0.0            0.0            0.0           -4.08288416E-02 1.37347159E-02
14  1 0.0            0.0            0.0            4.62443647E-01-6.09118340E-01
14  2 0.0           -7.71703092E-01 1.01646657E+00 0.0            0.0
14  3 0.0            0.0            0.0            1.98209348E-02-2.61076025E-02
14  4 0.0            0.0            0.0           -4.62443647E-01 6.09118340E-01
14  5 0.0            7.71703092E-01-1.01646657E+00 0.0            0.0
14  6 0.0            0.0            0.0            1.98209348E-02-2.61076025E-02
15  1 0.0            0.0            0.0           -6.09118340E-01-4.62443647E-01
15  2 0.0            1.01646657E+00 7.71703092E-01 0.0            0.0
15  3 0.0            0.0            0.0           -2.61076025E-02-1.98209348E-02
15  4 0.0            0.0            0.0            6.09118340E-01 4.62443647E-01
15  5 0.0           -1.01646657E+00-7.71703092E-01 0.0            0.0
15  6 0.0            0.0            0.0           -2.61076025E-02-1.98209348E-02
16  1 3.04864218E-02-9.19893579E-01 9.83741671E-01 0.0            0.0
16  2-2.06172436E-01 0.0            0.0           -1.19398739E-03-9.29582281E-02
16  3-9.29582281E-02-1.51596284E-01 0.0            0.0            0.0
16  4 3.04864218E-02-9.19893579E-01 9.83741671E-01 0.0            0.0
16  5 2.06172436E-01 0.0            0.0            1.19398739E-03-9.29582281E-02
16  6-9.29582281E-02-1.51596284E-01 0.0            0.0            0.0
17  1-6.73468011E-02 5.29045514E-02 1.35892151E+00 0.0            0.0
17  2-9.30045300E-01 0.0            0.0           -2.11090397E-01 5.97837378E-02
17  3 5.97837378E-02-2.53539385E-01 0.0            0.0            0.0
17  4 6.73468011E-02-5.29045514E-02-1.35892151E+00 0.0            0.0
17  5-9.30045300E-01 0.0            0.0           -2.11090397E-01-5.97837378E-02
17  6-5.97837378E-02 2.53539385E-01 0.0            0.0            0.0
18  1-1.01413444E-02 1.40691585E+00-5.11192875E+00 0.0            0.0
18  2 2.14789798E-02 0.0            0.0            1.77409098E+00 1.61114547E-01
18  3 1.61114547E-01 4.57601150E-02 0.0            0.0            0.0
18  4 1.01413444E-02-1.40691585E+00 5.11192875E+00 0.0            0.0
18  5 2.14789798E-02 0.0            0.0            1.77409098E+00-1.61114547E-01
18  6-1.61114547E-01-4.57601150E-02 0.0            0.0            0.0
19  1 0.0            0.0            0.0            2.67120566E-02-2.08301960E-01
19  2 0.0           -8.06687374E-03 6.29058870E-02 0.0            0.0
19  3 0.0            0.0            0.0            7.80809782E-02-6.08879393E-01
19  4 0.0            0.0            0.0            2.67120566E-02-2.08301960E-01
19  5 0.0           -8.06687374E-03 6.29058870E-02 0.0            0.0
19  6 0.0            0.0            0.0           -7.80809782E-02 6.08879393E-01
20  1 0.0            0.0            0.0           -2.08301960E-01-2.67120566E-02
20  2 0.0            6.29058870E-02 8.06687374E-03 0.0            0.0
20  3 0.0            0.0            0.0           -6.08879393E-01-7.80809782E-02
20  4 0.0            0.0            0.0           -2.08301960E-01-2.67120566E-02
20  5 0.0            6.29058870E-02 8.06687374E-03 0.0            0.0
20  6 0.0            0.0            0.0            6.08879393E-01 7.80809782E-02
21  1 0.0            0.0            0.0            0.0            0.0
21  2 0.0            0.0            0.0            0.0           -1.87918012E-04
21  3 1.87918012E-04 0.0           -6.73514454E-01 0.0            0.0
21  4 0.0            0.0            0.0            0.0            0.0
21  5 0.0            0.0            0.0            0.0           -1.87918012E-04
21  6 1.87918012E-04 0.0           -6.73514454E-01 0.0            0.0
22  1 0.0            0.0            0.0            0.0            0.0
22  2 0.0            0.0            0.0            0.0           -5.83280627E-01
22  3 5.83280627E-01 0.0            2.16989029E-04 0.0            0.0
22  4 0.0            0.0            0.0            0.0            0.0
22  5 0.0            0.0            0.0            0.0           -5.83280627E-01
22  6 5.83280627E-01 0.0            2.16989029E-04 0.0            0.0
23  1 0.0            0.0            0.0            0.0            0.0
23  2 0.0            0.0            0.0            0.0            3.05151738E-05
23  3-3.05151738E-05 0.0            7.46285229E-01 0.0            0.0
23  4 0.0            0.0            0.0            0.0            0.0
23  5 0.0            0.0            0.0            0.0           -3.05151738E-05
23  6 3.05151738E-05 0.0           -7.46285229E-01 0.0            0.0
24  1 0.0            0.0            0.0            0.0            0.0
24  2 0.0            0.0            0.0            0.0            6.46301967E-01
24  3-6.46301967E-01 0.0           -3.52358876E-05 0.0            0.0
24  4 0.0            0.0            0.0            0.0            0.0
24  5 0.0            0.0            0.0            0.0           -6.46301967E-01
24  6 6.46301967E-01 0.0            3.52358876E-05 0.0            0.0
25  1-4.05320540E-02-2.30908764E-01 2.41041340E-01 0.0            0.0
25  2 1.95209680E-01 0.0            0.0           -3.61346040E-01-4.76554470E-01
25  3-4.76554470E-01 5.92298503E-01 0.0            0.0            0.0
25  4-4.05320540E-02-2.30908764E-01 2.41041340E-01 0.0            0.0
25  5-1.95209680E-01 0.0            0.0            3.61346040E-01-4.76554470E-01
25  6-4.76554470E-01 5.92298503E-01 0.0            0.0            0.0
26  1 0.0            0.0            0.0           -4.26131013E-02 2.59073127E-01
26  2 0.0           -2.92974637E-02 1.78118590E-01 0.0            0.0
26  3 0.0            0.0            0.0            1.53891621E-01-9.35608587E-01
26  4 0.0            0.0            0.0            4.26131013E-02-2.59073127E-01
26  5 0.0            2.92974637E-02-1.78118590E-01 0.0            0.0
26  6 0.0            0.0            0.0            1.53891621E-01-9.35608587E-01
27  1 0.0            0.0            0.0           -2.59073127E-01-4.26131013E-02
27  2 0.0           -1.78118590E-01-2.92974637E-02 0.0            0.0
27  3 0.0            0.0            0.0            9.35608587E-01 1.53891621E-01
27  4 0.0            0.0            0.0            2.59073127E-01 4.26131013E-02
27  5 0.0            1.78118590E-01 2.92974637E-02 0.0            0.0
27  6 0.0            0.0            0.0            9.35608587E-01 1.53891621E-01
28  1 5.56925275E-02-6.55470749E-01-1.24073913E+00 0.0            0.0
28  2 1.18520268E+00 0.0            0.0            3.75948017E-01 5.51135608E-01
28  3 5.51135608E-01-1.09665937E+00 0.0            0.0            0.0
28  4-5.56925275E-02 6.55470749E-01 1.24073913E+00 0.0            0.0
28  5 1.18520268E+00 0.0            0.0            3.75948017E-01-5.51135608E-01
28  6-5.51135608E-01 1.09665937E+00 0.0            0.0            0.0
29  1-3.36519055E-01 2.13424082E+00 3.87764855E-01 0.0            0.0
29  2-7.94507878E-02 0.0            0.0            2.21056804E-03-1.09659393E+00
29  3-1.09659393E+00-1.13450836E+00 0.0            0.0            0.0
29  4-3.36519055E-01 2.13424082E+00 3.87764855E-01 0.0            0.0
29  5 7.94507878E-02 0.0            0.0           -2.21056804E-03-1.09659393E+00
29  6-1.09659393E+00-1.13450836E+00 0.0            0.0            0.0
30  1 3.72152428E-01-1.64441667E+00-2.09711273E+00 0.0            0.0
30  2-5.79413979E-01 0.0            0.0            6.71768799E-01 1.13475826E+00
30  3 1.13475826E+00 1.67454862E+00 0.0            0.0            0.0
30  4-3.72152428E-01 1.64441667E+00 2.09711273E+00 0.0            0.0
30  5-5.79413979E-01 0.0            0.0            6.71768799E-01-1.13475826E+00
30  6-1.13475826E+00-1.67454862E+00 0.0            0.0            0.0
 $END

Link to the log file of this example.
exam15 Log File


created on 6/20/2013