THMA11 - Instructions

Instructions for THMA11 program


INSTRUCTIONS FOR PROGRAM THMA11
 
FOR THERMAL MOTION ANALYSIS, INCLUDING INTERNAL TORSION
 
 
 ##################   SUMMARY OF INPUT   ###################
                                                       Approx Line in
Line #     Parameters                                 Writeup on VAX*
 
 
1.  Title (First 4 letters = FREE if free format input)       1000
 
2.  6 cell dimen, IFMX, IFMB, ETA, DIS  (up to 10 quantities) 1035
 
3. CONTROL LINE:
        NTOT,NO,ISET,IB,NONRIG,NVIB,NS,ISIG,ISYM,ICORL,IWU,
            IFU,ICSVIB   (up to 13 quantities)                1600
 
4A. FIRST OPTION LINE:                                        3215
       TEMP,IRECAL,ISIGX,IRIDE,IMIN,IUNC (up to 6 quantities) 3285
 
4B. SECOND OPTION LINE:
       IFREQ,IATWT,IEIG,IMAT,IOUT,CONSLV (up to 6 quantities) 3495
          (IFREQ  is new as of 20.I.87)
 
(4C.  infrequently used; only if ISET>5; see CONTROL line 3)  4010
 
5A,5B.  Pairs of lines for atomic parameters:                 4275
  5A.  x, y, z, ATOMNAME, WEIGHT, MULT  (order depends        4285
                   on format used; see lines 1 and 2)
 
  5B. ANISOTROPIC Displacement Parameters   (order may vary
    with format used;   see lines 1 and 2), NUORB             5285
 
(5C. ISIG lines of SIGMAS of displacement parameters;
       if NO SIGMAS input, ISIG = 0; see CONTROL line (3))    5465
 
(6A. NAFA,LBAT1,LBAT2,NONSY,AXMOM; and                  5605, 5745
 
(6B. a total of NAFA names; 6A and 6B may be omitted,         6010
    depending on NONRIG, see CONTROL line 3)
 
((6C. LBAT3,LBAT4,LBAT5; may omit depending on NAFA, see
        line 6A))                                             6050
 
(6D. Pairs of atom names; may be omitted, depending on        6100
            IRIDE;  see OPTION line 4A)                       6105
 
(6E. Pairs of atom names; may be omitted, depending on
            IMIN;  see OPTION line 4A)                        6180
 
(6F. Pairs of atom names and equivalent positions; may be
     omitted, depending on IUNC;  see OPTION line 4A)         6215
 
(7.  SYML(I), I=1,3   May be omitted, depending on ISYM;
             see CONTROL line (3))                            6345
 
(8A. NVIB pairs of atom names and equivalent positions,
         if NVIB is positive;  see CONTROL line 3)            6430
 
(8B. 2xICSVIB lines if ICSVIB is not 0; see CONTROL line 3)   6600
 
(9, 10 etc.  Data for another calculation or for another compound;
    whether these lines are called for depends on NS (CONTROL line
    3) and IRECAL (OPTION line 4a))
 
   * Approximate line numbers if you sequence lines from 100 by 5.
     NOTE that the minimum input is five lines plus NTOT pairs of
   atomic parameter lines.  Other input may be required depending on
   the values of ISET,NONRIG,NVIB,NS,ISIG,ISYM,ICSVIB,IRECAL,ISIGX,
   IRIDE,IMIN,IUNC and NAFA.
 
################  END OF SUMMARY OF INPUT #################
 
 ***!!!!  CAUTION  !!!!***   OLD INPUT WILL NEED MODIFICATION **
 
  MAJOR CHANGES IN INPUT THAT EARLIER USERS SHOULD NOTE IF THEY ARE
    TRYING TO RUN JOBS ASSEMBLED PREVIOUSLY:
 
    1.  TWO NEW INPUT LINES, THE "OPTION LINES", HAVE BEEN ADDED AFTER
         THE "CONTROL LINE". SOME OPTIONS THAT WERE FORMERLY GOVERNED
         BY NEGATIVE OR OTHER SPECIAL VALUES ON THE CONTROL LINE ARE
         NOW GOVERNED BY INPUT ON THE "OPTION LINE".  THESE INCLUDE:
 
               TEMPERATURE OTHER THAN THE DEFAULT TEMP OF 296 K
               ESD'S OF X,Y,Z INTERMIXED WITH ESD'S OF U'S
               RECALCULATION WITH THE SAME INPUT ATOMIC PARAMETERS
               BYPASSING THE GENERATION OF ATOMIC WTS BY THE PROGRAM
 
              FREQUENCY AND RELATED CALCULATIONS ARE NO LONGER DONE
               AUTOMATICALLY; THEY CAN BE DONE BY APPROPRIATE SETTING
               OF THE NEW VARIABLE   IFREQ   ON 2nd OPTION LINE. THE
               RESULTS OF SUCH CALCULATIONS SHOULD, IN ANY EVENT, BE
               VIEWED WITH GREAT SKEPTICISM.
 
         SEVERAL NEW OPTIONS HAVE BEEN ADDED, INCLUDING PROVISION FOR
               CALC OF RIDING-MOTION, MINIMUM-MOTION AND INDEPENDENT-
               MOTION CORRECTIONS TO SELECTED INTERATOMIC DISTANCES.
               RIDING MOTION CORRECTIONS AND CORRECTIONS FOR ANHARMONICITY
               OF THE POTENTIAL FUNCTION ARE AUTOMATIC FOR BONDS TO
               (ANISOTROPIC) HYDROGEN OR DEUTERIUM ATOMS.
            CAUTION:  IF THE "ANHARMONIC" CORRECTION IS POSITIVE, THE DATA
               ARE SUSPECT; IT WILL BE POSITIVE WHENEVER THE H OR D HAS A
               LOWER MSDA THAN THE "HEAVY ATOM" TO WHICH IT IS BONDED (e.g.,
               C, N, O) ALONG THE BONDING DIRECTION.  NORMALLY THE MSDA IN
               THIS DIRECTION FOR H OR D SHOULD BE 40-60 pm**2 LARGER THAN
               THAT OF THE C, N OR O TO WHICH IT IS BONDED.  WHEN NVIB IS
               NEGATIVE, CHECK THE PRINTED MSDA MATRIX CONCERNING THIS POINT.
               [Reference for anharm corrn: Jeffrey and Ruble, Trans. ACA,
               20, 129-131 (1984) -- Lexington meeting reports]
 
    2.  DEFAULT IS TO INCLUDE INTERNAL AND OVERALL CORRELATIONS IF
         INTERNAL LIBRATION IS INCLUDED.  TO BYPASS THESE CORRELATIONS
         NOW, MAKE  ICORL  (FORMERLY "IFP")   NEGATIVE
         SEE  INSTRUCTIONS FOR LINE 3 ('CONTROL LINE')
 
    3.  THE PARAMETER NRBCON(I), FORMERLY INCLUDED IN THE "NON-RIGID
          BODY INPUT", HAS BEEN ABANDONED.  IT WAS PHYSICALLY MEANING-
          LESS, WAS USEFUL ONLY FOR DEBUGGING, AND CAUSED CONFUSION.
 
    4.  FREE-FORMAT INPUT IS NOW USED THROUGHOUT EXCEPT THAT, FOR
         ATOMIC POSITION AND DISPLACEMENT PARAMETERS AND THEIR ESDS,
         IT IS OPTIONAL, SO THAT PARAMETER SETS FROM OTHER PROGRAMS
         MAY BE USED WITHOUT THE NEED TO ADD APOSTROPHES TO ATOM
         NAMES (CHARACTER STRINGS MUST HAVE  '   '  IN FREE FORMAT).
 
******************************************************************
  RESTRICTION ON THIS VERSION:
1. NO MORE THAN 7 "ATTACHED RIGID GROUPS" (ARG'S; CALLED 'NON-RIGID
   GROUPS' IN EARLIER VERSIONS) IF THE POINT GROUP FOR THE MOLECULE
   IS CENTROSYMMETRIC, OR 6 IF IT IS ACENTRIC.
2  NO ATOM MAY BE AFFECTED BY THE MOTION OF MORE THAN THREE ATTACHED
   RIGID GROUPS.
******************************************************************
 
            THIS VERSION USES THE QUADRATIC APPROXIMATION OF
       SCHOMAKER AND TRUEBLOOD (1968), ACTA CRYST. B24, 63-76, FOR THE
       RIGID-BODY MOTION AND THE APPROXIMATION OF DUNITZ AND WHITE
       (1973), ACTA CRYST. A29, 93-94, FOR THE LIBRATION OF ATTACHED
       RIGID GROUPS ON THE MOLECULE, INCLUDING CORRELATIONS OF THE
       INTERNAL AND OVERALL MOTION (SCHOMAKER and TRUEBLOOD, 1984, 1987)
       For discussion of force constants, frequencies and barriers
       see also Trueblood and Dunitz (1983) Acta Cryst. B39,
       120-133.
 
  **************************************************************
 
    INPUT INSTRUCTIONS
 
  **************************************************************
 
    DATA LINES
 
   ###################################################################
   #  ATOM NAMES ARE INCLUDED IN INPUT WITH ATOM PARAMETERS AND ARE  #
   #  LATER USED TO IDENTIFY ESD LINES AND FOR VARIOUS INSTRUCTIONS. #
   #    THESE LATER NAMES MUST BE IDENTICAL, INCLUDING SPACES (E.G., #
   #  LEFT ADJUSTMENT), TO THOSE USED INITIALLY.  IF NOT, THERE MAY  #
   #  BE AN ERROR MESSAGE, OR JUST AN UNEXPLAINED FAILURE (E.G., A   #
   #  DIVIDE-BY-ZERO STOP, BECAUSE THE PROGRAM COULD NOT FIND THE    #
   #  ATOM YOU THOUGHT YOU WERE DESIGNATING).                        #
   ###################################################################
 
    (1)  TITLE LINE                            FORMAT(10(2A4))
 
       IF    COLS 1-4 OF TITLE LINE ARE    FREE
                      FREE-FORMAT INPUT ASSUMED FOR ATOMIC PARAMETERS
                      AND ESDS, AS WELL AS FOR ALL OTHER INPUT.
        (THESE FOUR CHARACTERS WILL NOT BE PRINTED AS PART OF TITLE.)
 
    (2)  SIX CELL DIMENSIONS, IFMX, IFMB, ETA, DIS
 
          NOW ALWAYS FREE FORMAT   ('LIST DIRECTED INPUT')
    WITH LIST-DIRECTED INPUT, NEED ONLY SEPARATE ITEMS BY SPACES, BY
     COMMAS, OR BY SPACES AND COMMAS.  USE / TO TERMINATE LIST IF ALL
     ITEMS ARE NOT INCLUDED (E.G., IF SOME ARE DEFAULT ZEROS).
 
         OPTIONS
       CELL DIMENSIONS:
           1)  REAL CELL WITH EITHER ANGLES OR COSINES OF ANGLES
             SEQUENCE  A,B,C,ALPHA,BETA,GAMMA OR A,B,C,COS(ALPHA),
                       COS(BETA),COS(GAMMA)
           2)  RECIPROCAL CELL WITH EITHER ANGLES OR COSINES OF ANGLES
             SEQUENCE  ANALOGOUS TO THAT FOR REAL CELL
 
      IFMX, IFMB ARE INPUT FORMAT CONTROLS FOR ATOMIC PARAMETERS
         (THEY ARE IRRELEVANT IF FREE-FORMAT INPUT USED)
 
        IFMX   = 0  FORMAT FOR X,Y,Z IS   A4,23X,3F9.6,2F5.1
                       FOR NAME, X,Y,Z, ATOMIC WEIGHT, MULTIPLICITY
               = 1  SHELX INPUT FOR X,Y,Z AND ANISOTROPIC U'S:
                       LINE 1:      (A4,F5.0,6F10.5,1X,I1)   FOR
                          NAME, AT WT, X,Y,Z, MULT, U11, U22, NUORB
                         (as indicated below, SHELX parameter lines
                          can usually be used unmodified, unless
                          atom is in a special position; see 5A,5B).
                       LINE 2:      (5X, 4F10.5)          FOR
                            U33, U23, U13, U12  (NOTE ORDER!)
                             (WHEN IFMX = 1, IFMB IS IGNORED)
               GT.1    FORMAT FOR X,Y,Z IS   3F8.5,14X,A4,4X,2F5.1
                    FOR X,Y,Z, NAME, ATOMIC WEIGHT, MULTIPLICITY
               LT.0    FORMAT FOR X,Y,Z, IS  A4,5X,5F9.6
                    FOR  NAME, ATOMIC WEIGHT, MULTIPLICITY, X,Y,Z
                        (SEE ALSO LINES (5) BELOW)
 
        IFMB   (VALUE IS IRRELEVANT FOR SHELX INPUT, IFMX = 1, OR WHEN
                    FREE-FORMAT INPUT USED FOR ATOMIC PARAMETERS)
               WHEN IFMX.NE.1,
              IFMB.EQ.0  FORMAT FOR 'THERMAL' PARAMETERS IS  6F9.6,I1
                   NE.0  FORMAT FOR 'THERMAL' PARAMETERS IS  6F10.6,I1
                        (SEE ALSO LINES (5) BELOW)
 
 
        ETA  HIRSHFELD-SHMUELI (ACTA A28, 648) CORRELATION COEFFICIENT
                  BETWEEN MUTUALLY PERPENDICULAR MEAN-SQUARE AMPLI-
                  TUDES.  THIS VALUE SHOULD BE THAT APPROPRIATE FOR
                  THE DATA INPUT (SEE PRINTED TABLE, DISCUSSED BELOW).
 
            *******************************************************
            *  RECOMMENDED:  USE THE DEFAULT VALUE IF YOU HAVE    *
            *               ANY DOUBT.  THIS WILL GIVE WHAT ARE   *
            *               PRESUMABLY THE MOST MEANINGFUL VALUES *
            *               FOR THE ESD'S OF THE U(I,J) IN THE    *
            *               ABSENCE OF SPECIFIC INFORMATION ABOUT *
            *               CORRELATIONS.  ALTERNATIVELY, ONE CAN *
            *               USE UNIT WEIGHTS, BUT WHEN THE ESD'S  *
            *               VARY WIDELY, THIS SEEMS QUESTIONABLE. *
            *******************************************************
 
                       ETA IS NEEDED (AND IS USED BY THE PROGRAM)
               FOR TRANSFORMATION OF ESD'S OF U'S FROM ONE COORDI-
               NATE SYSTEM TO ANOTHER, IN THE ABSENCE OF SPECIFIC
               INFORMATION ON THE COVARIANCES OF THE U'S.  THE
               APPROXIMATION USED IS THAT THE COVARIANCES ARE ISO-
               TROPIC, AND THAT THE ONLY IMPORTANT TERMS ARE AMONG
               THE U(I,I) AND THE U(I,J) OF A GIVEN ATOM.  THE ACTUAL
               VALUE OF ETA USED SEEMS TO BE IMPORTANT ONLY FOR
               NON-ORTHOGONAL AXES.
                   WHEN NS (CONTROL LINE) IS NON-NEGATIVE,
               A TABLE IS PRINTED TO INDICATE HOW APPROPRIATE THE
               HIRSHFELD-SHMUELI ASSUMPTIONS AND/OR THE VALUE OF ETA
               THAT WAS INPUT ARE.  INSPECTION OF THIS TABLE (SEE
               THE LEGEND ACCOMPANYING IT) MAY MAKE IT REASONABLE
               TO TRY ANOTHER INPUT VALUE.  WHATEVER THE VALUE INPUT,
               ONCE A REASONABLY CONSTANT OVERALL VARIANCE (S) IS
               FOUND, IT IS USED WITH THE STANDARD ETA (-0.25) AND
               THE INTERAXIAL ANGLES TO ESTIMATE COVARIANCES.
                     HIRSHFELD AND SHMUELI RECOMMEND AN ETA OF -0.25,
               AND THIS IS THE DEFAULT IF ETA IS INPUT AS BLANK OR
               ZERO.  TO GET ETA = 0.0, USE ETA = 99.0 FOR INPUT.
               EXPERIENCE HAS INDICATED THAT IF THE ESD'S OF THE
               U(I,J) (OFF-DIAGONAL ELEMENTS) ARE SIGNIFICANTLY
               SMALLER THAN ONE-HALF THOSE OF THE U(I,I), AN ETA
               VALUE OF ABOUT 0.75 IS IMPLIED.  THIS IS (1 - 0.25),
               AND WE HAVE FOUND QUITE SMALL VALUES OF THE ESD'S OF
               THE U(I,J) WHEN AN OVERALL ISOTROPIC B HAS BEEN IN-
               CLUDED AS A PARAMETER IN THE REFINEMENT.  THIS HAS
               THE EFFECT OF INTRODUCING A STRONG POSITIVE CORRELATION
               AMONG THE U(I,I).  THE HIRSHFELD-SHMUELI RECOMMENDATION
               OF -1/4 PRESUMED NO SUCH CORRELATION.
                     IF THE VARIANCE-COVARIANCE MATRIX, OR THE RELATED
               MATRIX OF CORRELATION COEFFICIENTS FOR THE L.S. REFINE-
               MENT OF THE STRUCTURE WITH U(I,J) (OR B OR BETA) HAS
               BEEN PRINTED OUT, IT SHOULD BE INSPECTED TO CHECK ON
               THE TYPICAL CORRELATION COEFFICIENTS BETWEEN THE DIFF-
               ERENT U(I,I) OF A GIVEN ATOM.  THEY ARE OF THE FORM
                        ETA + (1 - ETA)*(COS SQUARED ANGLE)
               WHERE  ANGLE  IS THE ANGLE BETWEEN THE CORRESPONDING
               RECIPROCAL AXES.  USUALLY THE SECOND TERM IS VERY
               SMALL, SO THIS CORRELATION COEFFICIENT IS ABOUT ETA.
 
 
        DIS   ALL DISTANCES/ANGSTROMS SMALLER THAN 'DIS' FROM
                      ANY INPUT ATOM TO ANY OTHER INPUT ATOM OR ANY
                      ATOM GENERATED BY SYMMETRY WILL BE LISTED WHEN
                      NS (CONTROL LINE) IS NOT -2 OR -4.  DEFAULT
                      OF DIS (I.E., WHEN 'DIS' INPUT ZERO) IS 2.0
                         DIS  also is the upper limit for distances
                      to be corrected for the effects of internal or
                      overall motion.
 
        A SEPARATE LIST OF ATOMS WITH NO NEIGHBORS OR ONLY ONE
           NEIGHBOR WITHIN THIS DISTANCE, 'DIS', IS ALSO PRINTED.
           AS WELL AS A LIST OF THE  CONNECTIONS  (BY THIS 'DIS'
           CRITERION) BETWEEN DIFFERENT ASYMMETRIC UNITS.  THIS
           OPTION PERMITS CHECKING THAT A SINGLE MOLECULE HAS BEEN
           INPUT (NOT SEVERAL DISCONNECTED FRAGMENTS).
 
    (3)  CONTROL LINE       FREE FORMAT (LIST-DIRECTED)
 
      THIS FORMERLY WAS FORMATTED 13I5; COLUMN NUMBERS ARE GIVEN HERE
         BECAUSE THEY ARE CONVENIENT FOR KEEPING TRACK OF WHAT IS
         WHERE.  HOWEVER, AS LONG AS ITEMS ARE SEPARATED BY SPACE OR
         COMMA, THEY MAY BE IN ANY COLUMNS.  THE SEQUENCE MATTERS!
 
   (SINCE FREE FORMAT, BE SURE END WITH  /  IF NOT ALL ITEMS ENTERED)
 
    NTOT,NO,ISET, IB,NONRIG,NVIB, NS,ISIG,ISYM, ICORL,IWU,IFU, ICSVIB
 
***  NOTE ORDER IS SLIGHTLY DIFFERENT FROM WHAT IT WAS EARLIER   ***
***   AND MOST OPTIONS FORMERLY INVOKED BY NEGATIVE VALUES OF    ***
***   THESE ARE NOW HANDLED BY THE "OPTIONS LINES" (LINES 4A,4B) ***
 
        NTOT   -  NUMBER OF ATOMS TO BE INPUT  (MAX = 150)
        (COLS 1-5)   If the molecule (ion) whose motion is to be
                       analyzed has two-fold or higher site-symmetry
                       in the crystal, only those atoms comprising
                       the asymmetric unit need be input.  Those
                       equivalent by symmetry will be generated by
                       the program.
 
                    IF THE TOTAL NUMBER OF ATOMS, INCLUDING ANY
                       GENERATED BY SYMMETRY EXCEEDS 150, THE JOB
                       WILL BE TERMINATED WITH AN ERROR MESSAGE.
                       THE LIMIT FOR THE NUMBER OF ATOMS IS GIVEN BY
                       NTOT +(NA+NA1)*(NMULT-1) .LE. 150
                       NA = NUMBER OF ATOMS TO BE INCLUDED IN ANALYSIS
                         OF THE MOTION + THOSE WITH WEIGHT 800.0
                         (NA is calculated by the program from the
                            input data.  You need not supply it.)
                       NA1 = ADDITIONAL ATOMS INCLUDED IN SETTING
                             UP THE SYSTEM OF INERTIA (WT NEGATIVE AS
                             DISCUSSED UNDER (5) BELOW).
                              (NA1 is also calculated by the program)
                       NMULT = NO. OF SYM OPERATIONS OF THE PT GROUP
                            (NMULT is also calculated by the program;
                              it includes the identity operation)
 
                     (Note:  Many if not most of these terms are
                       contained in COMMON blocks, and are defined in
                       the list of COMMON blocks at end of these
                       instructions.)
 
        NO     -  A NUMBER CORRESPONDING TO THE SITE SYMMETRY OF THE
      (6-10)        MOLECULE IN THE CRYSTAL.  IT IS THE NUMBER OF THE
                    CORRESPONDING SPACE GROUP IN VOL I OF THE
                    INTERNATIONAL TABLES FOR XRAY CRYSTALLOGRAPHY)
 
           ********************************************************
           *  CAUTION:  The SITE SYMMETRY of the molecule -- the  *
           *    molecule's point group in the crystal -- is what  *
           *    is wanted here.  The space group of the CRYSTAL   *
           *    containing the molecule may be quite irrelevant.  *
           *    See the test examples.  If the molecule comprises *
           *    the asymmetric unit of the crystal (or only part  *
           *    of it because there are several molecules in the  *
           *    asymmetric unit), then the point-group number to  *
           *    use is necessarily 1, since the molecule has no   *
           *    necessary symmetry.                               *
           ********************************************************
 
          THE ONLY PERMITTED VALUES OF   NO   ARE AS FOLLOWS;  THEY
          ARE GROUPED HERE, FOR CONVENIENCE, IN DIFFERENT SYMMETRY
          CLASSES:
 
        Site Symmetry  Number            Site Symmetry  Number
 
          1   (C1)       1                2/m  (C2h)      10
         1bar (Ci)       2                222  (D2)       16
          P2  (C2)       3                mm2  (C2v)      25
          m   (Cs)       6                mmm  (D2h)      47
 
          4   (C4)      75                4mm  (C4v)      99
         4bar (S4)      81            (4bar)2m (D2d)     111
          4/m (C4h)     83              4/mmm  (D4h)     123
         4222 (D4)      89
 
    The next group of site symmetries is to be used ONLY for
     crystals indexed on hexagonal axes.  If you have a molecule
     or ion with 3-fold symmetry indexed with "rhombohedral axes",
     you must first transform the positions (and U's or B's) to
     hexagonal axes.
 
         3    (C3)     143                6    (C6)      168
        3bar  (C3i)    147               6bar  (C3h)     174
         312  (D3)     149                6/m  (C6h)     175
         321  (D3)     150                622  (D6)      177
         3m1  (C3v)    156                6mm  (C6v)     183
         31m  (C3v)    157            (6bar)m2 (D3h)     187
     (3bar)1m (D3d)    162            (6bar)2m (D3h)     189
     (3bar)m1 (D3d)    164               6/mmm (D6h)     191
 
    The final group of site symmetries listed here is to be used
    ONLY for CUBIC crystals:
 
          3   (C3)     146                 3m  (C3v)     160
         3bar (C3i)    148             (3bar)m (D3d)     166
          32  (D3)     155
 
          23  (T)      195            (4bar)3m  (Td)     215
          m3  (Th)     200                m3m   (Oh)     221
         432  (O)      207
 
     CAUTION:  As indicated, the R space-group numbers (146, 148,
                   155, 160, 166) are to be used ONLY for molecules
                   with the indicated point-group symmetry that are
                   found in CUBIC crystals.
 
               IF A MOLECULE WITH SUCH POINT-GROUP SYMMETRY IS
                     FOUND IN A TRIGONAL CRYSTAL, USE CORRESPONDING
                     HEXAGONAL AXES AND THE POINT-GROUP NUMBER
                     APPROPRIATE TO THOSE AXES.  SYMMETRY IS TAKEN
                     INTO ACCOUNT CHIEFLY IN THE SUBROUTINE SYMET
                     (WHICH CALLS SYMPOS).
 
        ISET   -  SETTING OF PRINCIPAL AXIS IN CRYSTAL COORD. SYSTEM
       (11-15)      -  IF ISET = 1 PRINCIPAL AXIS   Z
                    -  IF ISET = 2 PRINCIPAL AXIS   X
                    -  IF ISET = 3 PRINCIPAL AXIS   Y
                    -  IF ISET = 4 PRINCIPAL AXIS   XY-DIAGONAL
                            (THIS MEANS [110], NOT [-1,1,0], ETC)
                    -  IF ISET = 5 PRINCIPAL AXIS   XYZ-DIAGONAL
                           (THIS MEANS [111], NOT [-1,1,1], ETC)
                    -  IF ISET.GT.5, SPECIAL SETTING NEEDED (E.G., FOR
                          A MOLECULE THAT HAS mmm SYMMETRY WITH THE
                          AXES ORIENTED AT 45 DEGREES TO X AND Y).
                          SEE (4C) BELOW FOR INPUT OF MATRICES.
 
                           THE 'PRINCIPAL AXIS' IS THE UNIQUE AXIS (IF
                       ANY) OF THE POINT GROUP.  FOR MOLECULES WITH
                       SYMMETRY ELEMENTS OF ORDER HIGHER THAN 2 IT IS
                       ASSUMED THAT THE PRINCIPAL AXIS WILL BE ALONG
                       THE Z-DIRECTION (ISET.EQ.1) EXCEPT FOR GROUPS
                       WITH 3-FOLD SYMMETRY ELEMENTS IN CUBIC CRYSTALS
                       FOR WHICH THE R-SPACE GROUP NUMBER (146,148,
                       155,160, OR 166) CORRESPONDING TO THE APPRO-
                       PRIATE POINT-GROUP SYMMETRY SHOULD BE USED.
                       USE ISET = 5 FOR SUCH GROUPS AND ONLY FOR
                       SUCH GROUPS.
 
                Thus, when (e.g.) you have a 2-fold axis parallel to
                 the b-axis (i.e., y), make ISET = 3, or the symmetry
                 operations appropriate to the point-symmetry chosen
                 will not be correct.  See the example in THMTEST3.
 
                     USE ISET = 1 FOR C1 AND CI (NO = 1 AND 2).
                     USE  ISET = 3  FOR MONOCLINIC CRYSTALS WITH b
                             AS THE UNIQUE AXIS
 
 
        IB     INDICATOR OF TYPE OF 'THERMAL' (DISPLACEMENT) PARAMETER
       (16-20)
                   IB  IS THE SAME INDEX USED BY ORTEP TO DENOTE THE
                  KIND OF 'THERMAL' PARAMETER.  ONLY INDICES 0, 1, 4,
                  AND 8 ARE USED HERE.  ANY OTHER VALUE WILL CAUSE THE
                  PROGRAM TO EXIT.
 
           IB = 0   DIMENSIONLESS B(I,J), EXPLICIT 2 WITH CROSS TERMS
 
           IB = 1   DIMENSIONLESS B(I,J), NO FACTOR 2 WITH CROSS TERMS
 
         THUS ANISOTROPIC TEMPERATURE FACTOR FOR IB = 1 IS:
         EXP -(B11*h**2+B22*k**2+B33*l*2+B12*h*k+B13*h*l+B23*k*l)
       FOR IB = 4 AND 8, 'THERMAL' PARAMETERS ARE ASSUMED TO BE U(I,J)
           (DIMENSIONS ANGSTROMS SQUARED), WITH AN EXPLICIT FACTOR OF
           2 INCLUDED WITH THE CROSS TERMS.  THE FORM IS:
            EXP -D*(RA(I)*RA(J)*U(I,J)*H(I)*H(J))
            WITH RA MEANING RECIPROCAL AXIS LENGTH AND H MEANING
            REFLECTION INDEX.  SUMMATION OVER I,J IS ASSUMED.
 
           IB = 8     D = 2.0*(PI SQUARED)
           IB = 4     D = 0.25
 
 
        NONRIG -  IF.NE.0, INPUT FOLLOWS FOR ATTACHED RIGID GROUPS
       (21-25)      (i.e., INPUT CONCERNING INTERNALLY MOVING GROUPS)
 
                    -  NONRIG DEFINES NUMBER OF ATTACHED RIGID GROUPS
                        TO BE CONSIDERED MOVING (MAX = 7 IN THMA11)
                        THESE WERE FORMERLY CALLED 'NON-RIGID GROUPS'.
                        SIX PARAMETERS TO BE DETERMINED PER GROUP
 
       NVIB   -  IF NEGATIVE, MEAN SQUARE DISPLACEMENT AMPLITUDES
      (26-30)      ALONG INTERATOMIC LINES ARE TO BE CALCULATED FOR
                   ALL UNIQUE PAIRS OF ATOMS, OMITTING ISOTROPIC
                   ATOMS (defined as ANY atom with U22 or B22 = 0.0).
                   "UNIQUE PAIRS" MEANS from ALL ATOMS IN ASYMMETRIC
                   UNIT to ALL OTHERS IN ASYM UNIT AND ALL GENERATED
                   BY SYMMETRY.  These values will be printed in a list
                   whenever NVIB.LE.(-2); this list can get very long
                   when there are many atoms input, or many generated
                   by symmetry.
 
           *****  NVIB WAS FORMERLY IN COLS 56-60  *****
 
              WHEN NVIB IS NEGATIVE, ARRANGE ATOMS AT TIME OF INPUT SO
                THAT THOSE WITHIN GROUPS EXPECTED TO BE INTERNALLY RIGID
                ARE CONSECUTIVE.  OUTPUT INCLUDES (REGARDLESS OF THE
                VALUE OF NS) A MATRIX OF DIFFERENCES OF MSDA VALUES;
                IF ATOMS ARE SO GROUPED, RIGIDITY OF GROUPS AND
                LACK OF RIGIDITY BETWEEN GROUPS IS EASIER TO SPOT
                (MATRIX will not include atoms with WT 800. or 999.9,
                or negative; such atoms are, however, included in the
                long MSDA listing obtained when NVIB.LT.-1 and NS.GE.0,
                unless U22 (or B22) for the atom was input as 0.0)
 
           -  POSITIVE IF MEAN SQUARE DISPLACEMENT AMPLITUDES ARE
                TO BE CALCULATED ONLY FOR SELECTED PAIRS OF
                ATOMS, ALONG LINES DEFINED BY THESE PAIRS.
                THE ATOM PAIRS ARE READ ON LINE (8A).  NVIB IS
                DEFINED AS A POSITIVE INTEGER, EQUAL TO THE
                NUMBER OF PAIRS OF ATOMS FOR WHICH MEAN SQUARE
                AMPLITUDES ALONG THE CORRESPONDING INTERATOMIC
                LINES ARE WANTED.  NVIB CANNOT EXCEED 40 (THERE
                IS NO LIMIT ON THE NUMBER OF PAIRS IF NVIB IS
                NEGATIVE -- SEE ABOVE).
 
        NS     -  IF GT.0, ANOTHER SET OF DATA FOLLOWS
       (31-35)            STARTING WITH TITLE LINE
 
           NS NEGATIVE GIVES SHORTER OUTPUT, SPECIFICALLY:
             NS = -1, SOMEWHAT SHORTER, NO COMPOUND FOLLOWS
                = -2, MUCH SHORTER OUTPUT, NO COMPOUND FOLLOWS
                = -3, SOMEWHAT SHORTER, ANOTHER COMPOUND FOLLOWS
                = -4, MUCH SHORTER, ANOTHER COMPOUND FOLLOWS
 
                (Use "much shorter" in second and later runs of the
                 same data, when trying variations; in initial runs,
                 use either full output or "shorter".  NS = -2, -4
                 ("much shorter") skips output of such things as
                 principal-axis setting, input ESD's, transformation
                 matrices, cartesian coordinates, information about
                 the inertia tensor, intramolecular distances,
                 correlation coefficients, comparison of observed
                 and calculated U's, and a few other items.  Some of
                 these are also skipped when NS = 1- or -3.  The long
                 detailed listing of MSDA differences can be obtained
                 only when NS .LE.0 and NVIB .LE.(-2).
 
          (WHEN NS NEGATIVE, ONLY 5 LINES ARE SKIPPED BETWEEN "PAGES",
             RATHER THAN GOING TO AN ACTUAL NEW SHEET; SEE OUTH6)
 
        ISIG   -  IF = 0, NO SIGMA U's (or B's) TO BE PROVIDED
       (36-40)   IF SIGMA U's (or B's) ARE TO BE GIVEN, THEY NEED NOT
                       BE GIVEN FOR MORE THAN THE NUMBER OF ATOMS
                       WHOSE U's ARE TO BE USED IN THE ANALYSIS OF
                       THE MOTION.
                    THE ABSOLUTE VALUE OF ISIG SHOULD BE THE NUMBER OF
                       ATOMS WHOSE Us ARE TO BE USED; MORE ESDs MAY BE
                       INPUT (AND ISIG INCREASED ACCORDINGLY), BUT THE
                       PROGRAM WILL IGNORE THEM.  THUS THEY NEED NOT
                       BE GIVEN FOR ATOMS WITH NEGATIVE WEIGHTS OR
                       DUMMY ATOMS WITH WEIGHT 800.0 OR 999.9.
 
                       (ISIG MAY BE POSITIVE OR NEGATIVE; THE FULL
                         IMPLICATIONS OF THESE ARE DISCUSSED BELOW).
 
                   IF   ISIG IS POSITIVE,
                               INPUT IS SIGMA OF B'S OR U'S AND THE
                                 WORKING WEIGHTS WILL BE:
                           (1) IF(IWU.NE.1),
                              WU(I,K)= [AVERAGE SIGU(I,K)]/SIGU(I,K))
                               (Average not including sigmas of 0.0 or
                                atoms with weight 800.; sigmas of atoms
                                with weight 999.9 or > 0 always ignored)
                           (2) IF(IWU.EQ.1), THEN
                              WU(I,K) = 1.0 AND THE SIGMA U'S ARE USED
                               ONLY TO CALCULATE THE MEAN STANDARD
                               DEVIATION OF THE U OBSERVED VALUES
                   IF   ISIG IS NEGATIVE,
                              THE INPUT IS TREATED AS WORKING WEIGHTS
                              WU(I,K) FOR THE OBSERVATIONAL EQUATIONS.
                              WEIGHTS MUST BE THOSE APPROPRIATE FOR
                              U'S IN THE CARTESIAN SYSTEM (IN WHICH
                              CALCULATIONS ARE DONE) , NOT THE INPUT
                              CRYSTAL SYSTEM. NO TRANSFORMATION DONE.
                              IF YOU WISH TO PUT IN 'WORKING WEIGHTS'
                              APPROPRIATE FOR THE CRYSTAL SYSTEM, AND
                              HAVE THEM TRANSFORMED TO WORKING SYSTEM,
                              USE SIGU'S PROPORTIONAL TO INVERSE OF
                              THE WEIGHTS (WITH ISIG POSITIVE).
 
        ISYM   -  IF ISYM = 0 OR BLANK,
        (41-45)              ORIGIN OF CRYSTAL SYSTEM LIES ON THE
                             MOLECULAR SYMMETRY ELEMENTS, i.e., the
                             molecular symmetry elements pass through
                             (0,0,0) of the coordinate system used.
                       IF ISYM.NE.0, THEN THE CRYSTAL ORIGIN DOES NOT
                               LIE ON THE MOLECULAR SYMMETRY ELEMENTS.
                               WHEN ISYM.NE.0 AN ADDITIONAL LINE IS
                               READ WITH THE COORDINATES OF A POINT ON
                               THE SYMMETRY ELEMENTS. SEE (6) BELOW.
 
        ICORL  -  LT.0  BYPASS CALCULATION OF CORRELATIONS OF
       (46-50)                 INTERNAL TORSIONS WITH OVERALL MOTION
                                  BYPASS IS AUTOMATIC FOR GROUPS WITH
                               ONLY ONE ATOM (NAFA(I).EQ.1) SINCE TOO
                               FEW U(I,J) TO DETERMINE 6 PARAMETERS
 
        IWU    -  GE.0,  IGNORED UNLESS ISIG.GT.0 (SEE 'ISIG' ABOVE)
       (51-55)
 
        IFU    -  IF NE.0, DETAILED INFORMATION WANTED FOR EACH
       (56-60)                 ATOM ('INTERPRETATION'). OUTPUT GIVES
                               ATOM-BY-ATOM COMPARISON OF OBS AND CALC
                               U'S IN INERTIAL SYSTEM, THEIR EIGEN-
                               VALUES AND EIGENVECTORS AND THE ANGLES
                               BETWEEN THE LATTER, AND THE ANGLES
                               BETWEEN THE EIGENVECTORS OF UOBS AND
                               THOSE OF L AND T.
 
        ICSVIB -  NON-ZERO IF MEAN SQUARE DISPLACEMENT AMPLITUDES
        (61-65)                ARE TO BE CALCULATED FOR INDIVIDUAL
                               SPECIFIED ATOMS ALONG DIRECTIONS THAT
                               ARE DEFINED BY INPUT DIRECTION COSINES.
                               ICSVIB MUST BE A POSITIVE INTEGER (NO
                               LARGER THAN 10) AND IS THE NUMBER OF
                               DIRECTIONS FOR WHICH THE CALCULATIONS
                               ARE TO BE MADE. THE DIRECTION COSINES
                               AND ATOM NAMES ARE READ IN ON LINES
                               (8B). THE MAXIMUM NUMBER OF ATOMS FOR
                               ANY DIRECTION IS 12.  A GIVEN
                               DIRECTION MAY BE USED MORE THAN ONCE.
 
 
    (4)  TWO (NEW in 1985) OPTION LINES  (FREE FORMAT)
          (BE SURE TO END LINE WITH  /  IF ALL VARIABLES NOT ENTERED)
 
         (4A)  TEMP, IRECAL, ISIGX, IRIDE, IMIN, IUNC
         (4B)  IFREQ, IATWT, IEIG, IMAT, IOUT, CONSLV
 
       THE OPTIONS IN LINE (4A) WILL PROBABLY BE MORE GENERALLY
      USED; THOSE IN (4B) ARE FOR LESS COMMON SITUATIONS.
       SOME OF THESE OPTIONS ARE NEW; OTHERS WERE EFFECTED IN EARLIER
      VERSIONS OF THE PROGRAM IN OTHER WAYS, OFTEN BY MAKING SOME
      ITEMS IN THE "CONTROL LINE" [LINE (3)] HAVE SPECIAL VALUES.
       (IFREQ, new January 1987, governs calculation of frequencies,
      force consts and barriers, which was formerly automatic)
 
       LINE (4A):
           TEMP     IF ENTERED AS 0.0 (OR IF JUST / IS ENTERED), THE
                  DEFAULT TEMPERATURE OF 296 K IS ASSUMED.  OTHERWISE
                  TEMP IS ENTERED AS THE TEMPERATURE IN KELVIN (WITH
                  A DECIMAL POINT, E.G., 115. OR 239.)
 
           IRECAL   NE.0 SIGNIFIES THAT A SECOND CALCULATION IS WANTED
                   WITH THE SAME ATOMIC PARAMETERS.   TO START IT,
                   USE NEW TITLE LINE, OMIT CELL DIMENSIONS, INCLUDE
                   CONTROL AND OPTION LINES, OMIT ATOMIC PARAMETERS
                   AND ESD'S, INCLUDE OTHER LINES IF SPECIFIED ON
                   CONTROL LINE OR OPTION LINE
 
           ISIGX    .NE.0, IMPLIES THAT LINES INCLUDING ESD'S OF X,Y,Z
                         ARE INTERMIXED WITH SIGMAS OF U'S OR B'S
                          (SEE UNDER LINES (5C) BELOW).
 
           IRIDE    .NE.0, MEANS UP TO 20 PAIRS OF ATOMS TO BE INPUT
                          AT LINE (6D) BELOW FOR RIDING-CORRECTION
                          CALCULATION.  ALL BONDS TO (ANISO) H AND
                          D ATOMS WILL AUTOMATICALLY HAVE RIDING CORRN
                          CALCULATED, SO USE IRIDE.NE.0 ONLY IF SUCH
                          CORRECTIONS ARE TO BE APPLIED TO OTHER ATOMS
 
           IMIN     .NE.0, MEANS UP TO 20 PAIRS OF ATOMS TO BE INPUT
                          AT LINE (6E) BELOW TO DEFINE DISTANCES FOR
                          THE 'MINIMUM' THERMAL MOTION CORRECTION.
                           [BUSING AND LEVY, ACTA 17, 142 (1964)]
 
           IUNC     .NE.0, MEANS UP TO 20 PAIRS OF ATOMS TO BE INPUT
                          AT LINE (6F) BELOW FOR CORRECTION FOR
                          UNCORRELATED (INDEPENDENT) MOTION (SEE
                          BUSING and LEVY, ACTA CRYST. 17, 142 (1964))
 
                            THE FIRST ATOM OF EACH PAIR OF ATOMS IS
                          ASSUMED TO BE ONE OF THE ATOMS INPUT; THE
                          2ND MAY BE RELATED TO AN INPUT ATOM BY A
                          CENTER OF SYM AT ORIGIN AND BY TRANSLATION.
 
 
            *******END OF INPUT FOR OPTION LINE (4A)*******
 
        LINE (4B):
           IFREQ    .EQ.0, NO FREQUENCY, FORCE CONSTANT OR BARRIER
                             ESTIMATIONS WILL BE MADE
                    .GT.0, EST FREQUENCIES, FORCE CONSTANTS AND
                             BARRIERS FOR INTERNAL MOTION ONLY, i.e.,
                             FOR MOTION OF ATTACHED RIGID GROUPS
                    .LT.0  EST FREQUENCIES FOR OVERALL MOTION ALSO
 
                     A MINOR SOURCE OF ERRORS IN FREQUENCIES WILL
                     ARISE IF H ATOMS ARE NOT INCLUDED IN THE ATTACHED
                     GROUPS, BECAUSE THE MOMENTS OF INERTIA WILL BE
                     LOW (BY AS MUCH AS 20 OR 25 PERCENT FOR GROUPS
                     SUCH AS METHYL OR T-BUTYL).  NORMALLY, HOWEVER,
                     THIS WILL NOT AFFECT CALCULATION OF FORCE
                     CONSTANTS.  SEE START OF SUBROUTINE NRCOR.
 
           IATWT    .EQ.0, ATOMIC WTS TO BE ASSIGNED BY PROGRAM
                    .NE.0, NO ATOMIC WTS TO BE ASSIGNED BY PROGRAM
                          (FORMERLY DONE BY MAKING NTOT NEGATIVE)
 
               WHEN IATWT = 0,  ATOMIC WEIGHTS GENERATED FROM CHEM
               SYMBOL (FIRST NON-BLANK CHARACTERS IN COLS 1-4 OF ATOM
               NAME) FOR ELEMENTS 1-53 AND ALSO   D, W, Re, Os, Ir, Pt
               (EXCLUDING, HOWEVER:    He, Ne, Ar, Kr, Tc), UNLESS
               ATOM ALREADY HAS NEG WT OR WT 800.0 OR 999.9.  EITHER
               UPPER OR LOWER CASE LETTERS (OR MIXTURE) OK FOR ATOM
               NAMES.  TO PREASSIGN WT TO A PARTICULAR ATOM (OTHER
               THAN ITS AT WT, OR SPECIAL VALUE), CHANGE ITS SYMBOL
               TO SOMETHING NON-STANDARD.  ISOTROPIC ATOMS ARE
               ASSIGNED NEGATIVE WEIGHTS BY THE PROGRAM (UNLESS WT
               800., 999.9 OR NEG WT INPUT).
 
               [NOTE THAT IF AN ATOM HAS BEEN IDENTIFIED AS  CA  (OR
                Ca ), IMPLYING CARBON A OR CARBON ALPHA, THE PROGRAM
                WILL IDENTIFY IT AS CALCIUM].  FOR ANY ATOMS NOT IN
                THE "STANDARD LIST" GIVEN ABOVE, USE THE DESIRED WT
                AS INPUT VALUE (PROGRAM WILL RETAIN THE INPUT VALUE
                FOR ANY ATOM IT DOES NOT RECOGNIZE).  AS MENTIONED
                ABOVE, PROGRAM WILL OVERRIDE ANY ASSIGNED WEIGHT FOR
                A 'COMMON ATOM' UNLESS IATWT.NE.0 OR  WEIGHT INPUT
                AS 800., 999.9 OR NEGATIVE.
 
           IEIG    .GT.0  WRITE OUT MATRIX OF NORMAL EQUATIONS ON UNIT
                    1 FOR LATER ANALYSIS BY AN EIGENVALUE/EIGENVECTOR
                    PROGRAM.  (AT PRESENT I DO NOT HAVE AVAILABLE A
                    VAX SUBROUTINE OF THIS KIND SUFFICIENTLY PRECISE
                    TO GIVE RELIABLE VALUES WHEN THE MATRIX IS NEARLY
                    SINGULAR.  INSPECTION OF THE EIGENVECTORS UNDER
                    THIS SITUATION CAN BE HELPFUL IN UNDERSTANDING
                    THE INTERDEPENDENCE OF DIFFERENT VARIABLES.)
 
                [MATRIX IS WRITTEN UNFORMATTED, ((A(I,J), J = 1,N),
                    I = 1,N), WHERE  N  IS ITS DIMENSION]
 
          IMAT     THIS VARIABLE IS USED ONLY FOR SPECIAL CHECKING
                   OF THE MATRIX OF NORMAL EQUATIONS; IT DOES WHAT
                   WAS DONE IN EARLIER VERSIONS BY   ISYM.GE.100
                       WHEN THE MATRIX OR ITS INVERSE IS PRINTED,
                   THE ACCOMPANYING VECTOR IS THE LAST ELEMENT
                   LISTED IN EACH ROW.
                       WHENEVER THE MATRIX OF NORMAL EQUATIONS IS
                   PRINTED, THE CORRESPONDING SOLUTION VECTOR IS ALSO
                   PRINTED (ONE ELEMENT PER LINE) IMMEDIATELY AFTER.
 
                       IMAT = 100 OR MORE PROVIDES SPECIAL OPTIONS FOR
                               CHECKING MATRIX OF NORMAL EQUATIONS AND
                               EFFECTS OF CONTRACTING IT (SEE SOLVE).
 
                       IF IMAT .GE. 250 DO NOT CONTRACT MATRIX OR
                               DELETE ANY ROWS OR COLUMNS
                       IF IMAT .GE. 200 PRINT MATRIX, AFTER
                               CONTRACTION AND DELETION (SEE 'SOLVE')
                       IF IMAT.EQ.175 OR IMAT.EQ.225, PRINT INVERSE
                               MATRIX
                       IF IMAT .GE. 100 PRINT MATRIX FIRST WITH CON-
                               TRIBUTIONS OF UNIQUE ATOMS ONLY, THEN
                               WITH ALL.  PRINT SOLUTION VECTOR (ONE
                               ELEMENT PER LINE) AND ESD'S (SIMILARLY)
 
         IOUT     NE.0     OUTPUT ON UNIT 7 COORDS CORRECTED FOR
                               RIGID-BODY (BUT NOT INTERNAL) MOTION.
                               THESE CORRECTED COORDINATES WILL HAVE
                               FORMAT (A4,23X,3F9.6), WHICH IS THE
                               FORMAT APPROPRIATE FOR THE OAK-RIDGE
                               PROGRAMS.  THIS IS FORMAT 24 IN SUB-
                               ROUTINE OUTR, CALLED BY ENTRY OUTR9.
 
         CONSLV  -  MAY BE IGNORED EXCEPT ON MACHINES WITH RELATIVELY
                       SMALL WORD SIZE (E.G., SOME VAX), AND EVEN
                       THEN MAY BE IGNORED MOST OF THE TIME.  IS SET
                       TO .01 BY PROGRAM UNLESS SOME NON-ZERO VALUE IS
                       INPUT.  NEEDED ONLY WHEN GET OVERFLOW ERROR IN
                       SUBROUTINE "MATINV", WHICH MAY (RARELY) HAPPEN
                       WITH HIGH-SYMMETRY SPACE GROUPS (OR POSSIBLY
                       VERY LARGE STRUCTURES) ON THE VAX.
                           TRY CONSLV = 0.005 OR 0.001 IF OVERFLOW
                       OCCURS.  IT IS USED TO REDUCE SIZE OF TERMS IN
                       THE MATRIX AT START OF SUBROUTINE "SOLVE"
 
 
    (4C) IF ON THE CONTROL LINE ISET IS LARGER THAN 5:
             ISET.GT.5   INSERT 1 LINE WITH TITLE OF SPECIAL SETTING
                       FORMAT(20A4)
                      INPUT 9 COMPONENTS OF THE TRANSFORMATION MATRIX,
                      (ROWS VARYING FASTEST; SEE EXAMPLE BELOW), AND 9
                      COMPONENTS OF THE INVERSE TRANSFORMATION MATRIX.
                      THERE MAY BE UP TO 9 VALUES PER LINE, OR (FOR
                      EASIER VISUALIZING) 3 PER LINE AS BELOW.
                          IN ANY EVENT, ALL VALUES ARE FREE FORMAT.
 
************************
 
     NOTE THAT THROUGHOUT THIS PROGRAM ALL MATRICES PREMULTIPLY
       VECTORS, EVEN WHEN THE LATTER ARE CONTRAVARIANT.
 
************************
 
         TMAT IS THE TRANSFORMATION MATRIX, AS A PREFACTOR, TO BE
                APPLIED TO THE STANDARD SETTING (Z-AXIS AS UNIQUE
                AXIS) TO TRANSFORM IT TO THE PARTICULAR SETTING IN THE
                CRYSTAL OF INTEREST. SEE ALSO THE COMMENTS UNDER ISET
                (LINE (3) ABOVE).
         RTMAT  MATRIX FOR BACKTRANSFORMATION
 
 
         EXAMPLE   ORIGINAL SETTING Z-AXIS, DESIRED PRINCIPAL AXIS = X
 
         (TMAT(I,J),J=1,3)
            TMAT(1,J)    0.   0.   1.
            TMAT(2,J)    1.   0.   0.
            TMAT(3,J)    0.   1.   0.
 
         (RTMAT(I,J),J=1,3)
            RTMAT(1,J)    0.   1.   0.
            RTMAT(2,J)    0.   0.   1.
            RTMAT(3,J)    1.   0.   0.
 
         THIS CASE IS IMPLEMENTED IN THE PROGRAM,  ISET = 2
 
         THIS TMAT, AS A PREFACTOR MULTIPLYING X,Y,Z WILL PRODUCE
            NEW X = OLD Z
            NEW Y = OLD X
            NEW Z = OLD Y
 
               THE PROGRAM (IN SUBROUTINE SYMPOS) GETS THE SYMMETRY
         OPERATIONS APPROPRIATE TO THE SPECIFIED SETTING OF THE PRIN-
         CIPAL AXIS FROM THOSE THAT ARE STORED (IN SYMET) BY APPLYING
         TMAT AS A PREFACTOR AND RTMAT AS A POSTFACTOR IN A TRIPLE
         MATRIX MULTIPLICATION.  THE STORED SYMMETRY OPERATIONS ARE
         THOSE APPROPRIATE FOR THE Z-AXIS AS THE PRINCIPAL AXIS;
         THEY ARE INTERNALLY MODIFIED AS NEEDED WHEN ISET IS NOT 1.
 
 
    (5)  ATOMIC PARAMETER LINES
 
      (5A)  POSITION PARAMETERS
 
      FORMATTED INPUT:  [FORMATS GIVEN ABOVE, UNDER LINE (2)]
              ATOMNAME, x, y, z, WEIGHT, MULT    (IFMX.EQ.0)
              SHELX FORMAT:                      (IFMX.EQ.1)
                    ATOMNAME,WT,x,y,z,MULT,U11,U22
              x, y, z, ATOMNAME, WEIGHT, MULT    (IFMX.GT.1)
              ATOMNAME, WEIGHT, MULT, x, y, z    (IFMX.LT.0)
 
      FREE-FORMAT INPUT (IF COLUMNS 1-4 OF TITLE LINE WERE "FREE")
        ORDER IS THEN:
           ATOMNAME, x, y, z, WT, MULT
         (MULT     WILL BE SET TO 1.0 IF INPUT AS 0.0 (SEE BELOW);
           HENCE IT NEED BE GIVEN ONLY WHEN ATOM IS IN A SPECIAL POSN)
         (WT  NEED BE GIVEN ONLY WHEN PROGRAM IS NOT ASSIGNING AT WTS
           -- IATWT.NE.0 ON 2nd OPTION LINE -- OR IF ATOM IS IN SPEC
           POSN, SO MULT IS TO BE INPUT.  VALUE FOR WT IRRELEVANT IF
           AT WTS TO BE SET BY PROGRAM.  BE SURE TO TERMINATE LINE
           WITH   /   IF MULT, OR BOTH MULT AND WT, NOT GIVEN.)
 
         x, y, z  ARE FRACTIONAL COORDINATES ALONG a, b, c
         ATOMNAME IS A FOUR-CHARACTER NAME, WHICH MUST BEGIN WITH
            THE CHEMICAL SYMBOL FOR THE ELEMENT IF AT WTS ARE TO BE
            ASSIGNED BY THE PROGRAM.  THE IDENTICAL NAME MUST BE USED
            FOR THE SAME ATOM FOR INPUT OF SIGU AND NON-RIGID GROUP
            INFORMATION (SEE BELOW).
 
      CAUTION: BE SURE THE x, y, z VALUES USED CORRESPOND (AFTER
         SYMMETRY OPERATIONS, IF ANY) TO A SINGLE MOLECULE, NOT PARTS
         OF SEVERAL SEPARATE MOLECULES.  IF YOU ARE UNCERTAIN, USE
         NS.GE.(-1) THE FIRST TIME, AND CHECK THE PRINTED LIST OF
         INPUT DISTANCES AND PAIRS OF BONDED ASYMMETRIC UNITS
 
 
    SUBMIT FRACTIONAL COORDINATES FOR ONE COMPLETE ASYMMETRIC UNIT
 
    INPUT LINES OF POSN COORDINATES AND 'THERMAL' PARAMETERS ARE READ
    PAIRWISE FOR EACH ATOM, 1ST LINE  COORDINATES, 2ND LINE U'S OR B'S
    (EXCEPT FOR SHELX INPUT, IFMX=1, WHEN U11,U22 ARE ON FIRST LINE).
    THE SEQUENCE OF THE ATOMS IS IRRELEVANT (EXCEPT FOR EASY INTER-
    PRETATION OF THE MSDA MATRIX -- SEE COMMENTS ON 'NVIB' ON THE
    CONTROL LINE)
 
   NOTE:  ATOMIC WEIGHTS WILL BE GENERATED AUTOMATICALLY FROM THE
        ELEMENT SYMBOL IMPLIED BY FIRST TWO LETTERS IN ATOM'S NAME
        FOR MOST COMMON ATOMS, UNLESS ON INPUT THE ATOM WAS
        GIVEN ATOMIC WEIGHT 800.0, 999.9 OR A NEGATIVE WEIGHT.
      (SEE DETAILED DISCUSSION UNDER    IATWT  , 2nd OPTION LINE)
 
      ATOM NAME MAY BE UPPER CASE, lower case, OR MiXed.
 
          (There are various SPECIAL weights that may be used for
            special purposes; see the discussion and TABLE below).
 
   WITH SHELX INPUT, IF MULT IS INPUT AS 10.0 OR GREATER, IT
        WILL BE DIMINISHED BY 10.0; SIMILARLY, IF X,Y,Z, OR ANY U
        VALUE HAS BEEN FIXED BY HAVING HAD 10.0 ADDED TO IT, IT
        WILL BE AUTOMATICALLY CORRECTED BY THIS PROGRAM.
          WITH SHELX INPUT, 'AFIX' LINES ARE AUTOMATICALLY SKIPPED,
        SO THEY NEED NOT BE REMOVED FROM THE FILE.
 
   STANDARD FORMAT (WHEN IFMX = 0)  IS     A4,23X,3F9.6,2F5.1
        OTHER FORMATS POSSIBLE WHEN IFMX.NE.0.  SEE ABOVE.
        INPUT FORMAT CHANGES MAY BE MADE IN SUBROUTINE RDIN.
 
 
   *****************************************************************
   *   NOTE:  WHEN USING LIST-DIRECTED (FREE FORMAT) INPUT,        *
   *       ALL ATOM-NAMES ON ATOM LINES AND OTHER LINES LATER      *
   *       MUST BE ENCLOSED WITHIN APOSTROPHES                     *
   *         FOR EXAMPLE, 'C12'  'H19A'  'NA+'                     *
   *                                                               *
   *  BE SURE SPACE(S), COMMA, OR BOTH BETWEEN EACH ITEM OF INPUT. *
   *     IF ITEMS FROM END OF LIST ARE TO BE OMITTED, STOP WITH /  *
   *****************************************************************
 
 
     WEIGHTS:  (These are NOT weightings for the LS calculation, but
            rather either relative weights of atoms to be used in the
            calculation of the INERTIA TENSOR, or signals to the
            program to treat the atom in a special way.)
 
      The following Table SUMMARIZES the way in which atoms with
     different input weights are treated.  Positions and U's or B's
     must be input for all atoms, but the U or B values are irrele-
     vant for those atoms not included in analysis of the motion,
     except insofar as you may be interested in their comparison
     with the U's calculated by the program.  These will be listed,
     for ALL input atoms, in the crystal system when NS is not
     negative, and in the Cartesian crystal system (if different)
     when NS is not -2 or -4. When IFU is positive (CONTROL LINE),
     detailed atom-by-atom comparisons are made in the inertial
     system.  See discussion of IFU above.
                                                             Esds of
             U's used    Reprod.  Incl. in   U's of atom(#)  U's (B's)
            in analysis    by     inertial   "interpreted"   need be
  Weight     of motion  sym opns   system    when IFU.NE.0   input(##)
  ------    ----------  --------  --------   ------------    -------
   0.0(*)       YES       YES       NO           YES           YES
  Negative      NO        YES       YES(**)      YES(***)      NO
   800.         NO        YES       NO           NO            NO
   999.9        NO        NO        NO           YES           NO
  Other         YES       YES       YES          YES           YES
 
           (*)  If program is assigning at wts (IATWT = 0), you must
                  give an unrecognizable name to the atom to keep the
                  input weight = 0.0  (e.g., CX, NX, OX, ...)
          (**)  Negative weight is made positive by Subroutine INERT
         (***)  Isotropic atoms are given neg wt by program, but
                  they will not be "interpreted" by Subr ATINT
           (#)  U's corresponding to the derived motion will be cal-
                  culated for these atoms in the inertial system
                  and compared with those input when YES is entered
                  here, except for isotropic atoms
          (##)  When ISIG is non-zero, that is, when any esds input
 
  NOTES:  DUMMY ATOMS SHOULD BE GIVEN WEIGHT 800.0; SUCH ATOMS ARE
           USEFUL FOR DEFINING LIBRATION AXES THAT DO NOT LIE ALONG
           ANY INTERATOMIC LINE IN THE MOLECULE.  ALTHOUGH WT 999.9
           CAN BE USED FOR DUMMY ATOMS WHEN THE SYMMETRY IS ONLY  1
           (NO = 1), ATOMS WITH WEIGHT 999.9 ARE NOT REPRODUCED BY
           SYMMETRY OPERATIONS.
             NOTE THAT ATOMS OF WT 800.0 WILL BE REPRODUCED BY THE
           SYMMETRY OPERATIONS.  U'S OR B'S MUST BE GIVEN FOR 800.0
           ATOMS, BUT THE SPECIFIC VALUES ARE NOT USED (THEY MAY ALL
           BE ZERO). ESD'S ARE OPTIONAL, EVEN IF INCLUDED FOR OTHERS.
 
          (ALTERNATIVELY, DUMMY ATOMS MAY BE GIVEN WT 0.0, SO THAT
            THEY DO NOT CONTRIBUTE TO THE INERTIAL TENSOR AND GIVEN
            ESDS OF U'S (OR B'S) HIGHER BY A FACTOR OF 1000
            OR MORE THAN THOSE OF OTHER ATOMS.  THESE TWO STEPS
            HAVE THE SAME EFFECT AS WEIGHT 800.0:  THE ATOMS CONTRI-
            BUTE NOTHING TO THE INERTIAL TENSOR AND NEGLIGIBLY TO
            THE MATRIX OF NORMAL EQUATIONS, BUT THEY ARE REPRODUCED
            BY THE SYMMETRY OPERATIONS BECAUSE THEY HAVE WT.GE.0.0).
            IF THIS OPTION IS USED, HOWEVER, THESE ATOMS WILL ADD
            TO THE 'NUMBER OF INDEPENDENT OBSERVATIONS' THROUGH
            THEIR NUORB VALUES, SO ESD'S WILL BE ESTD TOO LOW.
 
         IF THERE ARE NO ATOMS WITH EITHER POSITIVE OR ZERO WEIGHT
            THE JOB WILL BE TERMINATED
 
      ATOMS IN SPECIAL POSITIONS:
 
         NOTE THAT ATOMS IN SPECIAL POSITIONS WILL BE GIVEN THEIR
         NORMAL ATOMIC WEIGHTS, FOR THE WEIGHT OF EACH ATOM
         IS ADJUSTED FOR MULTIPLICITY IN THE CALCULATION OF THE
         INERTIA TENSOR.  (DONE IN 'SYMPOS' BEFORE 'INERT')
 
         THERE IS NO ADJUSTMENT FOR MULTIPLICITY IN CALCULATING THE
         CONTRIBUTIONS TO THE NORMAL EQUATIONS, THAT IS, THE U'S OF
         ATOMS IN SPECIAL POSITIONS ARE GIVEN THE SAME RELATIVE WEIGHT
         FOR L.S. AS ATOMS IN GENERAL POSITIONS, TAKING INTO ACCOUNT
         WHATEVER VARIATION THERE MAY BE IN THE SIGMAS OF INDIVIDUAL
         COMPONENTS OF THE U'S IF SIGU IS USED FOR WEIGHTING.
 
         A USER WHO WANTS TO EXCLUDE A PARTICULAR COMPONENT FROM THE
         ANALYSIS CAN DO THIS WITH THE OPTION ISIG.LT.0 (ON CONTROL
         LINE, (3)), INSERTING  SIGU(I,J) = 0. FOR THIS COMPONENT;
         FOR ALL THE OTHERS, SIGU = 1.
 
 
   MULT    THE MULTIPLICITY OF THE POSITION FOR THE ATOM.
             ALL ATOMS IN GENERAL POSITIONS HAVE MULT = 1.0
 
       IF MULT IS INPUT AS 0.0 OR BLANK, IT IS CHANGED TO 1.0, SO THAT
            EFFECTIVE INPUT VALUE OF MULT IS ALWAYS GREATER THAN OR
            EQUAL TO 1.0
 
             FOR ATOMS IN SPECIAL POSITIONS, CALCULATE MULT AS
                 FOLLOWS: EXAMINE THE LISTING OF THE POSITIONS IN VOL
                 I OF THE INTERNATIONAL TABLES FOR THE SPACE GROUP
                 APPROPRIATE FOR THE POINT GROUP.  IF NG = THE NUMBER
                 OF GENERAL POSITIONS (ALWAYS LISTED FIRST IN THE
                 TABLES) AND NS = THE NUMBER OF SPECIAL POSITIONS,
                 THEN
                      MULT = NG/NS
 
                 NOTE THAT THE PROGRAM IMMEDIATELY CONVERTS MULT
                   INTO ITS RECIPROCAL (STILL CALLING IT MULT(I)).
                   THIS IS WHY MULT (DESPITE ITS NAME) IS NOT REGARDED
                   BY THE PROGRAM AS AN INTEGER AND WHY IT IS TO BE
                   INPUT AS F5.1 (SEE FORMAT), E.G. AS 1.0, 4.0, ETC.
 
                 EXAMPLE   D2h  NUMBER 47, Pmmm,  NG = 8)
                     ALL ATOMS IN GENERAL POSITIONS HAVE MULT = 1.0
                       (SINCE FOR THESE POSITIONS NS = NG)
                     AN ATOM IN A POSITION OF SITE-SYMMETRY  m  HAS
                       NS = 4, AND THUS HAS MULT = 8/4 = 2.0
                     AN ATOM IN A POSITION OF SITE-SYMMETRY  mmm  HAS
                       NS = 1 AND THUS HAS MULT = 8/1 = 8.0
 
                 EXAMPLE  IN A CUBIC CRYSTAL: A GROUP WITH SYM D3d
                    [(3bar)m], USE NO = 166, AS SPECIFIED FOR NO (ON
                     CONTROL LINE) SINCE SPACE GROUP 166 IS R(3bar)m
                        NG = 12
                     AN ATOM IN A POSITION OF SITE-SYMMETRY 3m HAS
                        NS = 2, SO MULT = 12/2 = 6.0
 
 
     (5B)  'THERMAL' (DISPLACEMENT, VIBRATION) PARAMETERS
 
         STANDARD FORMAT IS            (6F9.6,I1)
               BUT IF IFMB IS NOT = 0, FORMAT IS    6F10.6,I1
                (AGAIN, FORMAT CHANGES MAY BE MADE IN SUBROUTINE RDIN)
 
     OR    FREE-FORMAT INPUT (SEE EARLIER COMMENTS)
 
 
         BETA'S OR U'S AS INDICATED WITH IB (LINE(3))
 
         THE BETA'S ARE NOT USED IN THE PROGRAM.  THEY ARE
           IMMEDIATELY CONVERTED TO U'S (SUBROUTINE CONVER).
 
         SEQUENCE   B11,B22,B33,B12,B13,B23,NUORB(I)
             OR   U11,U22,U33,U12,U13,U23,NUORB(I)
             OR  (SHELX)  U33,U23,U13,U12   (U11,U22,NUORB WITH x,y,z)
 
         NUORB(I)    NUMBER OF INDEPENDENT U'S OR B'S OF THE ATOM I
                     IF BLANK,  6 IS ASSUMED
 
       NOTE:  BE SURE TO END B-LINE (U-LINE) WITH A   /   IF USING
                FREE FORMAT INPUT AND NOT GIVING NUORB (IT IS USUALLY
                UNNECESSARY TO GIVE NUORB.  IT NEED BE EXPLICITLY
                INPUT ONLY FOR ATOMS IN SPECIAL POSITIONS.)
 
         THE NUMBER OF INDEPENDENT OBSERVATIONS NINOBS = SUM(NUORB(I))
             (NUORB IS USED ONLY IN CALCULATION OF ESD'S, SO IF THEY
              HAVE NOT BEEN ADJUSTED FOR SYMMETRY THE ONLY EFFECT IS
              THAT THE CALCULATED ESD'S ARE TOO LOW)
 
  ********************************************************************
  * IF SIGMA U'S ARE PROVIDED, THEY FOLLOW AFTER THE COMPLETE SET OF *
  * INPUT DATA FOR COORDINATES AND 'THERMAL' PARAMETERS              *
  ********************************************************************
 
    (5C) INPUT OF SIGMAS OF U (OR B), ATNAME    FORMAT (6F10.5,A4)
 
       SEQUENCE:  SIGU11,SIGU22,SIGU33,SIGU12,SIGU13,SIGU23,ATNAME
 
            FREE-FORMAT INPUT WILL BE USED HERE IF IT IS USED FOR
               THE POSITION AND DISPLACEMENT PARAMETERS
 
    NOTES: (1)  |ISIG| INPUT LINES OF ESD's OF U'S (B'S) MUST BE GIVEN
           (2)  ATOM NAMES MUST BE IDENTICAL TO THOSE USED ABOVE.
                   SEQUENCE OF ATOMS IRRELEVANT. SORTED BY PROGRAM.
           (3) IF   ISIGX (1st OPTION LINE) IS NON-ZERO, SIGMAS
                     OF x,y,z INTERMIXED WITH SIGMAS OF U OR B,
                     SIGMAS OF x,y,z BEING FIRST LINE OF EACH PAIR.
                     THE SIGMAS OF x,y,z ARE NOT USED BY THE PROGRAM.
           (4) FORMAT FOR SIGMAS OF U (OR B) IS NOT VARIABLE, BUT
                    IT COULD BE ALTERED IN SUBROUTINE RDIN (RDIN5)
           (5) THE SIGMAS OF THE 'THERMAL' PARAMETERS WILL BE TAKEN
                      TO BE SIGMAS OF B'S IF IB = 0 OR 1 AND WILL BE
                      CONVERTED TO SIGMAS OF U'S.  THEY ARE NOT LISTED
                      UNTIL AFTER THEY HAVE BEEN CONVERTED TO SIGMA(U)
           (6)  IF SIGU'S ARE TO BE USED TO CALCULATE L.S. WTS (ISIG
                      >0), ANY SIGMA = 0.0 IS SET = AVERAGE SIGMA
           (7)  IF NO SIGU'S INPUT, WU IS SET TO 1.0, ALL ATOMS, ALL U
           (8)  WHEN ISIG POSITIVE AND IWU.NE.1, SIGU'S FOR EQUIVALENT
                      ATOMS ARE GENERATED, AND SIGU'S ARE TRANSFORMED
                      TO CARTESIAN (WORKING) SYSTEM.
 
 
   (6A, 6B, 6C)
 
         INPUT CONCERNING ATTACHED RIGID GROUPS, ASSUMED TO BE
           UNDERGOING TORSIONAL OR OTHER MOTION ('NON-RIGID' INPUT)
 
    ******************************************************************
    ALL ATOMIC NAMES MUST BE IDENTICAL WITH THE NAMES USED IN THE
    INPUT FOR THE COORDINATES, INCLUDING SPACING AND BLANKS. IF NOT
    AN ERROR MESSAGE IS PRINTED AND CALCULATION STOPS.
    ******************************************************************
 
    LIMITS AND DIMENSIONS:
 
      NO ATOM MAY BE IN MORE THAN 3 ATTACHED RIGID GROUPS
 
    A MAXIMUM OF 7 ATTACHED RIGID GROUPS IS ALLOWED, EACH CONTAINING
       AT THE MOST  40  "AFFECTED ATOMS", I.E., ATOMS WHOSE POSITIONS
       ARE AFFECTED BY MOTION OF THE GROUP ABOUT ITS PRESCRIBED AXIS
      (An atom lying  ON THE AXIS  is not affected by the motion; thus
        do NOT CONSIDER the axis-defining atoms as "affected atoms").
 
    IF THESE DIMENSIONS ARE EXCEEDED , THE JOB WILL BE TERMINATED.
 
     FOR EACH ARG, INPUT LINES 6A, 6B (AND 6C IF NEEDED).  THEN
         FOLLOW WITH SIMILAR LINES FOR THE NEXT ARG.
 
      ALL INPUT FREE FORMAT.   FOR EACH GROUP:
 
      (6A)      NAFA, LBAT1, LBAT2, NONSY, AXMOM
            (NONSY, AXMOM USUALLY NOT NEEDED; USE  /  IF OMIT THEM)
 
           NAFA  -  NUMBER OF AFFECTED ATOMS  (NO MORE THAN 40)
                NOTE ESPECIALLY THAT THIS NUMBER DOES NOT INCLUDE
                THE TWO ATOMS THAT DEFINE THE LIBRATION AXIS AND
                IT INCLUDES ONLY THE UNIQUE AFFECTED ATOMS, NOT
                THOSE GENERATED BY ANY SYMMETRY OPERATIONS THAT
                AFFECT THE ATTACHED RIGID GROUP.
                    IF NAFA IS INPUT AS A NEGATIVE NUMBER (IT IS
                MADE POSITIVE), IT MEANS THAT THREE MORE ATOM NAMES
                ARE TO BE READ (SEE LINE (6C) BELOW), AND THAT DIREC-
                TION OF AXIS OF ATTACHED RIGID GROUP IS TO BE DEFINED
                AS THE VECTOR PRODUCT OF THE VECTOR FROM LBAT1 TO
                LBAT2 WITH THE VECTOR FROM LBAT3 TO LBAT4, THE AXIS
                PASSING THROUGH THE ATOM WHOSE NAME IS GIVEN BY LBAT5.
                 i.e.,  (LBAT1-->LBAT2)x(LBAT3-->LBAT4), thru LBAT5
 
           LBAT1  -  NAME OF ATOM 1 DEFINING THE LIBRATION AXIS
           LBAT2  -  NAME OF ATOM 2 DEFINING THE LIBRATION AXIS
                LBAT2 SHOULD BE THE AXIS-DEFINING ATOM THAT IS
                CLOSEST TO THE OTHER ATOMS IN THE GROUP, SINCE
                CORRECTED DISTANCES TO IT (BUT NOT TO LBAT1) ARE
                CALCULATED AND PRINTED.
 
      (PARAMETER  'NRBCON' WAS FORMERLY IN COLS 31-35; IT IS NO
        LONGER USED.  IF USING FREE FORMAT INPUT WITH A PRE-EXISTING
        INPUT SET, BE SURE TO REMOVE IT)
 
        NONSY
              [ CAN IGNORE THIS PARAMETER IF DOING NO FREQUENCY CALCS,
                 (IFREQ = 0, 2nd OPTION LINE) OR IF SYMMETRY IS ONLY
                 P1 OR P1BAR ]
 
             = 0   IF THIS  'ARG' LIES ON ANY SYMMETRY ELEMENT
             NON-ZERO    IF 'ARG' LIES ON NO SYMMETRY ELEMENT, WHEN
                     SYMMETRY IS HIGHER THAN P1BAR
        (THIS IS USED ONLY IN SUBROUTINE NRCOR.  THE PROGRAM USUALLY
          CALCULATES THE MOMENT OF INERTIA FOR AN ARG IN MAKING
          FREQUENCY AND FORCE CONSTANT CALCULATIONS.   HOWEVER, WHEN
          SYMMETRY IS HIGHER THAN P1BAR, MOMENT OF INERTIA CALCULATED
          BY THE PROGRAM FOR A GROUP LYING ON A SYMMETRY ELEMENT WILL
          BE WRONG, SO CALCULATION IS SKIPPED IN THESE CIRCUMSTANCES
          UNLESS A NON-ZERO VALUE OF AXMOM HAS BEEN INPUT FOR THE
          GROUP. )
 
        AXMOM     (ONLY USED WHEN NONSY IS ZERO).  THE MOMENT
          OF INERTIA OF THE ATTACHED GROUP, IN UNITS OF AT WTS AND
          ANGSTROM SQUARED, ABOUT THE SYMMETRY AXIS.  TYPICAL VALUES
          ARE 2.9 FOR -NH3+; 3.2 FOR CH3; 40. FOR A CARBOXYLATE GROUP;
          76. FOR T-BUTYL (NOT INCLUDING H'S); 88. FOR TRIFLUORO-
          METHYL; 89. FOR PHENYL (INCLUDING H'S)
 
    (6B)   NAMES OF THE AFFECTED ATOMS
                 (UP TO 40 NAMES)
 
        NOW THIS IS ALWAYS    FREE FORMAT
 
               - SUBMIT A TOTAL OF NAFA NAMES, EACH ENCLOSED IN
                    APOSTROPHES
 
    (6C)  WHEN NAFA INPUT AS NEGATIVE NUMBER FOR A GIVEN ARG, THREE
            ATOM NAMES ARE READ HERE,  FREE FORMAT:
 
           LBAT3,   LBAT4,   LBAT5
 
        (FOR EXAMPLE,       'C8'   'O4'    'N2'          )
 
        (SEE DISCUSSION UNDER  NAFA  ABOVE)
 
 
  (6D, 6E, 6F)
    (6D)  WHEN   IRIDE  (1st OPTION LINE) IS NON-ZERO, READ HERE UP
              TO 20 PAIRS OF ATOM NAMES, FREE FORMAT, FOR APPLICATION
              OF RIDING CORRECTION.  NO NEED FOR THIS FOR BONDS THAT
              INVOLVE (ANISOTROPIC) H OR D; RIDING CORRECTIONS FOR
              THESE WILL BE CALCULATED AUTOMATICALLY.
         FIRST ATOM OF EACH PAIR IS THE ATOM ASSUMED TO BE RIDING
         SECOND ATOM OF EACH PAIR IS THE ATOM THAT IS BEING RIDDEN
 
         ENCLOSE EACH ATOM NAME IN APOSTROPHES, AND TERMINATE WITH /
 
         EXAMPLE:   'C15'  'RU1'  'C16'  'RU1'  'O19'  'RU2' /
 
         NOTE THAT EITHER SPACE(S) OR A COMMA MUST BE BETWEEN EACH
           ITEM IN THE LIST.
 
    (6E)  WHEN  IMIN  (OPTION LINE)  NE.0, READ HERE UP TO 20 PAIRS
              OF ATOM NAMES, FREE FORMAT, FOR APPLICATION OF THE
              'MINIMUM' THERMAL MOTION CORRECTION TO THE DISTANCE
              BETWEEN THE ATOMS.  THE ATOM NAMES MUST BE ENCLOSED
              IN APOSTROPHES AND THE LIST TERMINATED WITH /  (AS IN
              THE EXAMPLE GIVEN UNDER (6B) ABOVE).
 
    (6F) WHEN  IUNC  (OPTION LINE)  NE.0, READ HERE UP TO 20 PAIRS
              OF ATOM NAMES, WITH AN EQUIVALENT POSN FOR 2ND ATOM, FOR
              CORRN OF A DISTANCE FOR UNCORREL'D (INDEPENDENT) MOTION.
              THE EQUIV POSN MAY ONLY BE ONE RELATED BY TRANSL SYM OR
              BY COMBINATION OF A CENTER OF SYM AT ORIGIN AND TRANSL.
              THE DISTANCE MAY BE LARGER THAN THE LIMITING DISTANCE
              SPECIFIED BY   DIS   ON THE CELL-DIMENSION LINE. ALL
              INPUT FREE FORMAT.  BE SURE ATOM NAMES ARE ENCLOSED IN
              APOSTROPHES AND INPUT ENDS WITH A   /   AS IN THE
              EXAMPLE BELOW.  FOR EACH PAIR, THE FOLLOWING IS NEEDED:
 
                ATOMNAME 1    ATOMNAME 2   NUNC   (TUNC(I),I=1,3)
 
                 IF 2ND ATOM IS RELATED TO INPUT POSN BY A CENTER OF
                 SYM AT ORIGIN, NUNC IS NEGATIVE; IF NOT, NUNC IS
                 ZERO OR POSITIVE.  TUNC(I) ARE TRANSL COMPONENTS,
                 WHICH MAY BE FRACTIONAL FOR CENTERED LATTICES AND
                 THUS ARE INPUT WITH DECIMAL PT, AS IN THIS EXAMPLE:
 
        'C15'  'O17'  0  0. -1.  2.      'O18'  'N2'  -1  0.5 2. 1.5
 
                HERE FOR FIRST PAIR, O17 IS RELATED TO INPUT O17 BY
                 x, y - 1., z + 2.  AND FOR THE SECOND PAIR, N2 IS
                 RELATED TO THE INPUT N2 BY  0.5 - x, 2. - y, 1.5 - z
 
 
    (7) WHEN ISYM.NE.0 READ IN ONE LINE HERE   (FREE FORMAT)
 
        SYML(I), I = 1,3        (TERMINATE WITH  /  IF FEWER THAN 3
                                            VALUES ENTERED)
 
    SYML(I) ARE THE COORDINATES OF A POINT LYING ON ALL THE MOLECULAR
       SYMMETRY ELEMENTS.  IF THERE IS A UNIQUE POINT, THEY ARE THE
       (CRYSTAL) COORDINATES OF THAT POINT, WHICH IS THE INVARIANT
       POINT OF THE MOLECULAR POINT GROUP.  IF NO UNIQUE POINT,
       THEN THE ARBITRARY COORDINATES MAY BE GIVEN ANY VALUE, MOST
       CONVENIENTLY 0.  FOR EXAMPLE, FOR POINT GROUP Cs (m) WITH THE
       m PERPENDICULAR TO THE b-AXIS, AT SAY y = 0.25, THE VALUES OF
       SYML(I) WOULD BE 0.0, 0.25, 0.0 (ALTHOUGH ANY OTHER VALUES
       COULD BE USED FOR x AND z).  FOR POINT GROUP C2v WITH THE
       PRINCIPAL AXIS ALONG THE a-AXIS OF THE CRYSTAL AT y = 0.25 AND
       z = 0.50, WITH x ARBITRARY, SYML(I) WOULD BE 0.0, 0.25, 0.50.
 
    (8A)  IF NVIB.LE.0  (LINE 3), NO INPUT IS NEEDED HERE.
           WHEN NVIB.LT.0, CALCULATION IS DONE FOR EVERY UNIQUE PAIR
           OF ATOMS.  WHEN NVIB.GT.0, SUCH CALCULATIONS DONE ONLY FOR
           SPECIFIED PAIRS OF ATOMS.
 
        EACH PAIR OF ATOMS DEFINES A DIRECTION FOR WHICH MEAN SQUARE
            DISPLACEMENT AMPLITUDES WILL BE CALCULATED FOR THE ATOMS
            FROM THE UOBS AND, FOR ATOMS IN THE ASYMMETRIC UNIT
            INPUT, THE UCALC AS WELL.  THE VALUES FROM THE
            UOBS GIVE A MEASURE OF THE QUALITY OF THE DATA IF THE
            ATOMS DEFINE A 'BOND' THAT WOULD BE EXPECTED TO BE
            'RIGID'.  THE VALUES FROM THE UCALC FOR ANY PAIR OF
            ATOMS WITHIN A RIGID BODY OR WITHIN ANY LIBRATING
            GROUP SHOULD BE IDENTICAL.  THEY ARE OUTPUT FOR CHECKING
            AND FOR COMPARISON WITH THE 'OBSERVED' AMPLITUDES.
               MSDA CALCULATED BETWEEN AN ATOM IN THE FRAMEWORK AND
            ONE IN A LIBRATING ATTACHED GROUP (OR BETWEEN ATOMS IN
            DIFFERENT GROUPS OF THIS KIND) REFLECT THE INTERNAL MOTION
 
         WHEN NVIB.GT.0 (LINE (3)), READ NVIB PAIRS OF ATOM NAMES,
           EACH NAME BEING ACCOMPANIED BY THE NUMBER OF ITS EQUIVALENT
           POSITION (= 1 IF ATOM IS IN THE ASYMMETRIC UNIT INPUT).
 
          FREE FORMAT:
 
             ATNAME1,  EQPOSN1,   ATNAME2,  EQPOSN2
 
                   THE EQUIVALENT POSITIONS ARE LISTED
               IN ORDER EARLY IN THE OUTPUT.  IF UNSURE ABOUT THIS
               ORDER, TRY ONE RUN WITH NVIB = 0 TO CHECK THE ORDER.
 
               CAUTION:  ATOM NAMES MUST BE IDENTICAL TO THOSE USED
                         ON ATOM PARAMETER LINES, INCLUDING BLANKS.
 
    (8B) IF ICSVIB.NE.0 (ON LINE (3)), READ 2*ICSVIB LINES
               HERE.  ICSVIB MAY BE NO LARGER THAN 10.  THE LINES
               COME IN PAIRS.
          - - FIRST LINE OF EACH PAIR CONTAINS DIRECTION COSINES
               (RELATIVE TO THE CARTESIAN CRYSTAL AXES) AND THE
               NUMBER OF ATOMS WHOSE NAMES ARE TO BE READ ON THE
               FOLLOWING LINE (NO MORE THAN 12) AND FOR WHICH THE
               DISPLACEMENT AMPLITUDES IN THE SPECIFIED DIRECTION ARE
               TO BE CALCULATED.
                 FREE FORMAT
                 (FOUR VALUES: 3 DIR COS, AND NO. OF ATOMS TO BE READ)
 
          - - SECOND LINE OF EACH PAIR CONTAINS THE NAMES OF UP TO 12
              ATOMS FOR WHICH AMPLITUDES ARE TO BE CALCULATED IN THE
              SPECIFIED DIRECTION.  CALCULATIONS MAY BE MADE ONLY FOR
              ATOMS IN THE ASYMMETRIC UNIT INPUT.
 
          FREE FORMAT
             (BE SURE TO ENCLOSE ATOM NAMES IN APOSTROPHES)