Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 98 стр.

10 S 25       6.639000 2.269241 ( 0.769828)

11 S 26       2.077000 1.233069 ( 1.000000)

12 S 27       0.773600 0.587892 ( 1.000000)

13 S 28       0.255800 0.256351 ( 1.000000)

14   P   29   49.830000    3.086979 ( 0.016358)
14   P   30   11.490000    3.209947 ( 0.106453)
14   P   31   3.609000    2.476707 ( 0.349302)
14   P   32   1.321000    1.326645 ( 0.657183)

15 P 33       0.482100 0.572613 ( 1.000000)

16 P 34       0.165100 0.150011 ( 1.000000)

TOTAL NUMBER OF SHELLS       = 16
TOTAL NUMBER OF BASIS FUNCTIONS = 28
NUMBER OF ELECTRONS        = 16
CHARGE OF MOLECULE         = 0
STATE MULTIPLICITY       = 3
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9
NUMBER OF OCCUPIED ORBITALS (BETA ) = 7
TOTAL NUMBER OF ATOMS        = 2
THE NUCLEAR REPULSION ENERGY IS    28.2227866261

THIS MOLECULE IS RECOGNIZED AS BEING LINEAR.
  $CONTRL OPTIONS
  ---------------
  SCFTYP=ROHF           RUNTYP=ENERGY      EXETYP=RUN
  MPLEVL=           0 LOCAL =NONE     UNITS =ANGS
  MULT =          3 ICHARG=     0 MAXIT = 300
  NPRINT=          7 IREST =   0 COORD =UNIQUE
  ECP =NONE           NORMF =    0 NORMP =      0
  ITOL = 20 ICUT =            9 NZVAR =     0
  NOSYM =          0 INTTYP=POPLE     GEOM =INPUT
  PLTORB=          F MOLPLT=     F RPAC =     F
  AIMPAC=           F FRIEND=      CITYP =NONE

 $SYSTEM OPTIONS
 ---------------
 KDIAG =         0 MEMORY= 100000 TIMLIM=         120.0 SEC.
 COREFL=          F PTIME = F XDR =    F
 BALTYP=NXTVAL
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