工事中

! 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 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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

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