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C                                                                               
C     FT02,FT04,FT07,FT09       SCRATCH FILES                                   
C     FT22                      LOCALIZED MOS FOR PLOPR                         
C     FT21                      ELECTROSTATIC POTENTIAL                         
C     FT23                      FILE FOR PLOT                                   
C                                                                               
C     INPUT DESCRIPTION:                                                        
C                                                                               
C     INPUT FILES:                                                              
C     FT24   INTEGRAL INFORMATION FROM THE KARLSRUHE INTEGRAL INPUT             
C            PROGRAM                                                            
C     FT08   EIGENVECTORS AND OCCUPATION AS WRITTEN OUT BY SUBROUTINE           
C            OUTGRD OF SCF-PROGRAM                                              
C     FT05   INPUT UNIT                                                         
C     FT28   OPTIONAL FILE FOR ATOMIC COORDINATES (COMPATIBLE TO INTS)          
C                                                                               
C     INPUT ON UNIT FT05:                                                       
C                                                                               
C     1.    TITLE                         (FORMAT 12A6)                         
C                                                                               
C     2.    ISL1 , ISL2 , ISL4 , NSUPP    (FORMAT 4I5)                          
C           ISL1 = 1   FULL PROPERTY CALCULATION (DEFAULT)                      
C           ISL1 = 2   PROPERTY ONLY IN AO-BASIS                                
C           ISL2 = 1   NO OUTPUT OF PROPERTY MATRIX IN AO-BASIS(DEFAULT)        
C           ISL2 = 2   OUTPUT OF THESE INTEGRALS                                
C           ISL2 = 3   OUTPUT, AND INTEGRALS ARE WRITTEN ON UNIT 3              
C           ISL4 = 1   RENORMALISATION OF WAVEFUNCTIONS AND OUTPUT              
C           ISL4 = 2   NO RENORMALISATION                                       
C           ISL4 = ALL OTHER VALUES   RENORMALISATION BUT NO OUTPUT             
C                      (DEFAULT)                                                
C           NSUPP= 1   OUTPUT OF DIAGONALELEMENTS OF PROPERTY MATRIX            
C                      IN MO-BASIS                                              
C           NSUPP= 2   CONTROLL-OUTPUT OF INTEGRAL AND SCF INPUT DATA           
C           NSUPP= 3   OUTPUT OF MO VECTORS IN AO BASIS                         
C           NSUPP= 4   OUTPUT OF OVERLAP POPULATION PER MO                      
C           NSUPP= 0   NO OUTPUT (DEFAULT=0)                                    
C                                                                               
C     3.    M, ILNMC, ICNTR, (C(K),K=1,3) (FORMAT I5,6X,A4,I5,3F10.5)           
C           STEP 3 CAN BE REPEATED SEVERAL TIMES                                
C           POPULATION ANALYSIS OR LOCALIZATION MUST ALWAYS BE THE              
C           LAST OPTION                                                         
C           M SPECIFIES THE PROPERTY :                                          
C           POTENTIAL(1), ELECTRIC FIELD(2), FIELD GRADIENT(3),                 
C           DIPOLE MOMENT(4), QUADRUPOLE MOMENT(5), THIRD MOMENT(6),            
C           PLANAR DENSITY(7), LINEAR DENSITY(8), CHARGE DENSITY(9),            
C           OVERLAP(10), SECOND MOMENT(11), DIAMAGNETIC SHIELDING(12),          
C           RELATIVISTIC CORRECTION(13), MULLIKEN AND ROBY POPULATION           
C           ANALYSIS(14), BOYS LOCALIZATION(15), PLOT(16)                       
C                                                                               
C           ILNMC      NAME OF THE POINT AT WHICH PROPERTY SHALL BE             
C                      CALCULATED                                               
C           ICNTR      NUMBER OF ATOM AT WHICH PROPERTY SHALL BE                
C                      CALCULATED, IF ICNTR.NE.0 YOU NEED NOT READ IN           
C                      COORDINATES                                              
C           C(K)       CARTESIAN COORDIANTES OF THE POINT                       
C                                                                               
C     4. SPECIAL INPUT FOR POPULATION ANALYSIS (M=14)                           
C                                                                               
C           NMAO, (MOR(IM),IM=1,NMAO)  (FORMAT I10, 20 I3)                      
C           NMAO       NUMBER OF MAOS FOR ATOM 1,2...,N                         
C           MOR        NUMBERS OF SELECTED MAOS                                 
C           MOR(1)= 0  AUTOMATIC SELECTION                                      
C           NM, (IATNR(I),I=1,NM)  (FORMAT 20I3)                                
C           NM.NE.0    SPECIAL MULTICENTER TERM OF ORDER NM                     
C           IATNR(I)   ATOMS THAT FORM THE MULTICENTER TERM                     
C           (A BLANK LINE IS REQUIRED IF NM=0)                                  
C                                                                               
C     5. SPECIAL INPUT FOR LOCALIZATION (M=15)                                  
C           NMO  (FORMAT 5X,I5)                                                 
C           NMO =  -1  ALL OCCUPIED MO'S SHALL BE LOCALIZED                     
C           NMO =   0  NOW THE PROGRAM WANTS TO READ A THRESHOLD                
C                      FOR THE SELECTION OF MO'S, WICH SHALL BE                 
C                      LOCALIZED                                                
C           NMO = NMO  NUMBER OF MO'S, WICH SHALL BE LOCALIZED                  
C                      NOW THE PROGRAM WANTS TO READ THE CORRESPONDING          
C                      MO NUMBERS IN ASCENDING ORDER                            
C EITHER THR (5X,F10.4) FOR NMO = 0                                             
C OR     MON(I),I=1,NMO (5X,(5I5)) FOR NMO > 0                                  
C        NOP (5X,I5)                                                            
C           NOP =   0  NO FURTHER INPUT NEEDED FOR LOCALIZATION                 
C           NOP = NOP  NUMBER OF OPERATORS ( 1,2 OR 3 )                         
C                      NOW THE PROGRAM WANTS TO READ THE CORRESPONDING          
C                      OPERATOR NUMBERS ( X=1, Y=2, Z=3 ) IN CANONICAL          
C                      ORDER                                                    
C                                                                               
C     PLANE   CARTESIAN COORDINATES FOR EACH GRID POINT                         
C     NORBPL  NUMBER OF ORBITALS TO BE PLOTTED                                  
C     MDENS   =0  ORBITAL VALUES ARE CALCULATED                                 
C             =1  ORBITAL DENSITY AND SUM OF DENSITIES IS CALCULATED            
C     NOCC    INDICES OF ORBITALS TO BE PLOTTED                                 
C                                                                               
C     VECX,VECY VECTORS DEFINING PLANE FOR WHICH DENSITY IS                     
C             CALCULATED                                                        
C     CENTER   CENTER OF THE PLANE                                              
C     DXMAX    BOUNDARY OF DRAWING IN X DIRECTION                               
C     DYMAX    BOUNDARY OF DRAWING IN Y DIRECTION                               
C     NX       NUMBER OF POINTS IN X DIRECTION                                  
C     NY       NUMBER OF POINTS IN Y DIRECTION                                  
C                                                                               
      READ(5,100)VECX                                                           
  100 FORMAT(8F10.0)                                                            
      READ(5,100)VECY                                                           
      READ(5,100)CENTER                                                         
      READ(5,105)DXMAX,DYMAX,NX,NY                                              
  105 FORMAT(2F10.0,2I4)                                                        
      READ(5,260)NORBPL,MDENS                                                   
  260 FORMAT(20I4)                                                              
      READ(5,260)(NOCC(I),I=1,NORBPL)                                           
      READ(5,260) IAT                                                           
      WRITE(IPLOT,99) IAT                                                       
      IF(IAT.EQ.0) WRITE(6,300)                                                 
  300 FORMAT(/,' THE ATOMS WILL BE NOT PLOTED')                                 
      IF(IAT.EQ.1) WRITE(6,301)                                                 
  301 FORMAT(/,' THE ATOMS WILL BE PLOTED TOGETHER WITH THE ORBITALS')          
      IF(IAT.EQ.2) WRITE(6,302)                                                 
  302 FORMAT(/,' THE ATOMS WILL BE PLOTED ON SEPARAT FILED')                    
                                                                                
  *** STRUCTURE OF THE PLOT FILE ***                                            
                                                                                
      WRITE(IPLOT,99) NX,NY                                                     
      WRITE(IPLOT,98) DXMAX,DYMAX                                               
   99 FORMAT(2I4)                                                               
   98 FORMAT(2F10.5)                                                            
      WRITE(IPLOT,99) NORBPL                                                    
      WRITE(IPLOT,99) IAT                                                       
      WRITE(IPLOT,99) NATOM,(XATOM(I),YATOM(I),I=1,NATOM)                       
   99 FORMAT(I4,/,(9F8.5))                                                      
  850 WRITE(IPLOT,99)(CIN(K,N),K=1,KPMAX)                                       
 99   FORMAT(9F8.5)                                                             
Modified: Thu Mar 23 17:00:00 1995 GMT
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