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|
C Copyright (c) 2003-2010 University of Florida
C
C This program is free software; you can redistribute it and/or modify
C it under the terms of the GNU General Public License as published by
C the Free Software Foundation; either version 2 of the License, or
C (at your option) any later version.
C This program is distributed in the hope that it will be useful,
C but WITHOUT ANY WARRANTY; without even the implied warranty of
C MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
C GNU General Public License for more details.
C The GNU General Public License is included in this distribution
C in the file COPYRIGHT.
SUBROUTINE ANALYZE(SCRATCH,A)
C
C ANALYZES INTERNAL COORDINATE STRUCTURE, OBTAINS NUMBER OF
C CONFORMATIONAL DEGREES OF FREEDOM AND CHECKS FOR OBVIOUS
C REDUNDANCIES AND POTENTIAL ERRORS IN THE Z-MATRIX INPUT.
C SCRATCH IS THE SAME VECTOR USED IN SUBROUTINE SYMMETRY.
C THIS REQUIRES THE TRANSFORMATION MATRIX FROM CARTESIAN
C DERIVATIVES TO INTERNAL DERIVATIVES, AND USES A SIMPLE
C TOTALLY SYMMETRIC PROPERTY (CLOSELY RELATED TO THE NUCLEAR
C REPULSION ENERGY) AS A REFERENCE FUNTION. NORD IS A AN
C INTEGER SCRATCH ARRAY USED ONLY HERE AND IN DEPENDENTS.
C
C This routine is cleaned up to generate messages that
C make sense for redundent internals. Some of the analysis
C done here is not useful for RICs (not valid).
C Ajith Perera, 04/2006.
C
IMPLICIT DOUBLE PRECISION (A-H, O-Z)
C
#include "mxatms.par"
#include "flags.h"
#include "jodaflags.com"
#include "cbchar.com"
#include "coord.com"
c
COMMON /MACHSP/ IINTLN, IFLTLN, IINTFP, IALONE, IBITWD
COMMON /USINT/ NX, NXM6, IARCH, NCYCLE, NUNIQUE, NOPT
COMMON /OPTCTL/ IPRNT,INR,IVEC,IDIE,ICURVY,IMXSTP,ISTCRT,IVIB,
$ ICONTL,IRECAL,INTTYP,IDISFD,IGRDFD,ICNTYP,ISYM,IBASIS,
$ XYZTol
C
DIMENSION SCRATCH(6*NATOMS),NORD(6*MXATMS),A(3*NATOMS,NXM6)
Character*5 ChScr(3*MxAtms)
LOGICAL RIC_INUSE
DOUBLE PRECISION ICHGI,ICHGJ
C
IDIDIT=0
NDFU=0
NPFU=0
ITRASH=0
IPNDAP=0
IERR=0
IERROR=0
ZREPUL=0.D0
ICOORE=0
RIC_INUSE = ((iFlags2(h_IFLAGS2_geom_opt) .EQ. 3 .OR.
& iFlags2(h_IFLAGS2_geom_opt) .EQ. 4) .AND.
& iFlags(h_IFLAGS_coord) .EQ. 1)
C
C LOOP THROUGH CARTESIAN COORDINATES AND OBTAIN DERIVATIVES
C OF THE REFERENCE FUNCTION WRT TO CARTESIAN DISPLACEMENTS. DONE
C ANALYTICALLY.
C
CALL ZERO(SCRATCH,6*NATOMS)
#ifdef _DEBUG_LVL0
Write(6,*)
WRITE(6,*)' R VECTOR IN ANALYZE '
Write(6,*)
WRITE(6,'(3f20.12)')(R(I),I=1,NXM6)
14 FORMAT(3(2X,I2))
Write(6,*)
WRITE(6,"(6I4)")(IATNUM(J),J=1,NATOMS)
#endif
NOPT0=NOPT
NDERIV=0
WRITE(6,150)
WRITE(6,149)
WRITE(6,150)
CALL NUCREP(ZREPUL,ICOORE)
C
IF(ICOORE.NE.0)THEN
WRITE(6,547)
WRITE(6,158)
WRITE(6,150)
ELSE
WRITE(6,546)ZREPUL
call dputrec(1, ' ', 'NUCREP', 1, zrepul )
ENDIF
C
149 FORMAT(T3,' Analysis of internal coordinates specified by '
&,'Z-matrix ')
150 FORMAT(80('-'))
158 FORMAT(T3,' Thank you for using the ACES2 program system.')
546 FORMAT(T3,' *The nuclear repulsion energy is ',f10.5,' a.u.')
547 FORMAT(T3,' **PROGRAM ERROR** Problem with coordinate vector.')
C
CALL VADD(SCRATCH,SCRATCH,Q,3*NATOMS,1.D0)
C
C EVALUATE DERIVATIVES IN CARTESIAN REPRESENTATION.
C DIFFERENTIATED FUNCTION IS:
C
C SUM [CHARGE(I)*CHARGE(J)]**0.50/d(I,J)
C I<J
C (TAKING ROOT REDUCES SIZE OF SCALING FACTOR
C FOR HEAVY--HEAVY INTERACTIONS)
C
DO 10 I=1, 3*NATOMS
IXYZ=MOD(I,3)
IF(IXYZ.EQ.0)IXYZ=3
ICUT=3-IXYZ
IATOMI=(I+2)/3
IF(IATNUM(IATOMI).EQ.0)GOTO 10
ICHGI=DFLOAT(IATNUM(IATOMI))**0.50
JBOT=3-ICUT
ZARF=0.D0
DO 50 J=JBOT,3*NATOMS,3
IF(J.EQ.I)GOTO 50
IATOMJ=(J+2)/3
IF(IATNUM(IATOMJ).EQ.0)GOTO 50
ICHGJ=DFLOAT(IATNUM(IATOMJ))**0.50
DISIJ=DIST(Q(3*IATOMI-2),Q(3*IATOMJ-2))
FACTOR=ICHGI*ICHGJ/DISIJ**3
ZARF=ZARF+FACTOR*(SCRATCH(I)-SCRATCH(J))
50 CONTINUE
SCRATCH(3*NATOMS+I)=ZARF
10 CONTINUE
C
#ifdef _DEBUG_LVLM1
Write(6,*)
WRITE(6,*)' Cartesian derivatives of scaled nulear repulsion.'
Write(6,*)
WRITE(6,80)(SCRATCH(3*NATOMS+J),J=1,NXM6)
Write(6,*)
#endif
C
C NOW DETERMINE TOTAL NUMBER OF DEGREES OF FREEDOM WITHIN THE
C TOTALLY SYMMETRIC SUBSPACE.
C
ITRNDF=ITNDF()
C
C DERIVATIVE VECTOR NOW IN TOP HALF OF SCRATCH. TRANSFORM IT
C TO INTERNAL COORDINATES, PLACED IN LOWER PART OF SCRATCH.
C
CALL ZERO(SCRATCH,3*NATOMS)
DO 35 J=1,NXM6
Z1=0.D0
DO 15 I=1,3*NATOMS
15 Z1=SCRATCH(3*NATOMS+I)*A(I,J)+Z1
35 SCRATCH(J)=Z1
C
#ifdef _DEBUG_LVLM1
Write(6,*)
WRITE(6,*)' INT COOR DERIVATIVES '
Write(6,*)
WRITE(6,80)(SCRATCH(J),J=1,NXM6)
WRITE(6,*)
#endif
C
C NOW GO THROUGH LIST OF OPTIMIZED PARAMETERS, COUNTING NUMBER OF
C PROBABLE POSITIVE/NEGATIVE DIHEDRAL ANGLE PAIRS. THEN
C EVENTUALLY (AT THE BOTTOM OF THE 30 DO LOOP)
C DECREMENT NUMBER OF "Z-MATRIX DEGREES OF FREEDOM" (NUMBER
C OF "INDEPENDENTLY" ADJUSTED PARAMETERS) BY THIS NUMBER.
C
IF ((iFlags2(h_IFLAGS2_geom_opt) .EQ. 1)) THEN
C
C This test is meaningless for Cartesian opts.
C
DO 423 I=1,NOPT
ISTP=0
DO 424 J=I+1,NOPT
IF(ISTP.NE.0)GOTO 424
ZIF=DABS(R(ISQUASH(NOPTI(I)))+R(ISQUASH(NOPTI(J))))
IF(ZIF.LT.1.D-6)THEN
ZIF2=DABS(SCRATCH(NOPTI(I))+SCRATCH(NOPTI(J)))
IF(ZIF2.LT.1.D-6.AND.DABS(R(ISQUASH(NOPTI(J))))
& .GT.1.D-6)THEN
IPNDAP=IPNDAP+1
ISTP=1
ENDIF
ENDIF
424 CONTINUE
423 CONTINUE
C
C Endif of iFlags2(h_IFLAGS2_geom_opt) .EQ.1
C
ENDIF
C
C SORT INTERNAL COORDINATE DERIVATIVE VECTOR AND THEN ANALYZE IT.
C
DO 20 I=1,NXM6
NORD(I)=I
20 SCRATCH(I)=DABS(SCRATCH(I))
CALL PIKSR2(NXM6,SCRATCH,NORD)
#ifdef _DEBUG_LVLM1
WRITE(6,*)' SORTED INT COOR DERIVS '
Write(6,*)
WRITE(6,80)(SCRATCH(J),J=1,NXM6)
C WRITE(6,*) (NORD(I), I=1,NXM6)
C WRITE(6,*) (ISQUASH(I), I=1,NXM6)
WRITE(6,*)
#endif
NDF=0
C IF(SCRATCH(1).GT.1.D-6)NDERIV=1
C
C FIRST CHECK TO SEE IF ALL INTERNAL COORDINATES WITH THE
C SAME NAME ARE APPARENTLY EQUIVALENT.
C
DO 501 K = 1, NOPT
DO 502 I = 1, NXM6-1
IF (VARNAM(ISQUASH(NORD(I))).EQ.PARNAM(K)) THEN
DO 503 J = I+1, NXM6
IF (VARNAM(ISQUASH(NORD(J))).EQ.PARNAM(K)) THEN
DENOM = DABS(SCRATCH(I))
IF (DENOM.LT.1.D-12) DENOM = 1.D0
CRIT = DABS(SCRATCH(I)-SCRATCH(J))/DENOM
IF (CRIT.GE.1.D-4) THEN
WRITE(6,155) NORD(I),NORD(J),VARNAM(ISQUASH(NORD(I)))
IERROR = 1
END IF
END IF
503 CONTINUE
END IF
502 CONTINUE
501 CONTINUE
C
IF(IERROR.EQ.1)THEN
WRITE(6,311)
WRITE(6,158)
WRITE(6,150)
Call ErrEx
ENDIF
C
155 FORMAT(T3,'*ERROR* Parameters ',i2,' and ',i2,' are not '
&,'equivalent [both called ',a5,'].')
311 FORMAT(T3,' *Reconstruct Z-matrix and try again.')
C
C NOW LOOP THROUGH PARAMETERS WHICH ARE TO BE OPTIMIZED TO
C MAKE SURE THAT ALL OF THESE CAN HAVE NON-ZERO GRADIENTS.
C
IF ((iFlags2(h_IFLAGS2_geom_opt) .EQ. 1)) THEN
C
C This test is meaningless for pure Cartesian optmizations.
C
DO 840 I=1,NOPT
CHSCR(1)=PARNAM(I)
IERR=0
DO 841 J=1,NXM6
IF(VARNAM(ISQUASH(NORD(J))).EQ.CHSCR(1).AND.
& SCRATCH(J).LT.1.D-8)THEN
WRITE(6,159)VARNAM(ISQUASH(NORD(J))),
& NORD(J)
IERR=IERR+1
ENDIF
841 CONTINUE
C
IF(IERR.GE.1)THEN
ITRASH=ITRASH+1
ENDIF
840 CONTINUE
C
ENDIF
C
IBOT=1
NPNDPC=0
NOPNPC=0
DO 30 I=1,NXM6
IQUIT=0
DENOM=DABS(SCRATCH(I))
IF(DENOM.GT.1.D-15)THEN
ZIFF=DABS(SCRATCH(I+1)-SCRATCH(I))/DENOM
ELSE
ZIFF=DABS(SCRATCH(I+1)-SCRATCH(I))
ENDIF
C
159 FORMAT(T3,'*WARNING* Parameter ',a5,'[',i3,'] cannot have '
&,'a nonzero derivative,',/,T4,' but is being optimized. '
&,' Reconstruction of Z-matrix recommended.')
C
IF ((iFlags2(h_IFLAGS2_geom_opt) .EQ. 1)) THEN
C
C This test is meaningless for full Cartesian opts.
C
IF(ZIFF.LT.1.D-4)THEN
IF(DABS(SCRATCH(I)).GT.1.D-6)THEN
C
C CHECK NOW FOR APPARENT EQUIVALENCES BETWEEN PARAMETERS HAVING
C DIFFERENT NAMES. IF AN EVENT IS ENCOUNTERED, CHECK FIRST TO
C SEE IF IT IS A POS/NEG DIHEDRAL ANGLE PAIR. IF IT ISN'T PRINT
C WARNING MESSAGE. R IS UNSQUASHED IN THIS ROUTINE.
C
IF(IPRNT.GE.100)WRITE(6,154)
& VARNAM(ISQUASH(NORD(I+1))),
& VARNAM(ISQUASH(NORD(IBOT)))
C
IF(VARNAM(ISQUASH(NORD(I+1))).NE.
& VARNAM(ISQUASH(NORD(IBOT))))THEN
CRIT=DABS(R(ISQUASH(NORD(I+1)))+R(ISQUASH(NORD(IBOT))))
IF(CRIT.LT.1.D-8 .AND. .NOT. RIC_INUSE)THEN
WRITE(6,169)VARNAM(ISQUASH(NORD(I+1))),
& VARNAM(ISQUASH(NORD(IBOT)))
ELSE
C
C THIS IS PROBABLY A POS/NEG DIHEDRAL ANGLE PAIR. THIS IS NOT
C A PROBLEM. EXIT LOOP.
C
ENDIF
ENDIF
ENDIF
C Endif for (iFlags2(h_IFLAGS2_geom_opt) .EQ. 1)
ENDIF
C
154 FORMAT(2X,A5,2X,A5,2X,'(*')
169 FORMAT(T3,'*WARNING* Parameters ',a5,' and ',a5,' appear '
&,'to be equivalent.')
C
ELSE
C
C NEW VARIABLE. (NPNDAP IS NUMBER
C OF POSITIVE/NEGATIVE DIHEDRAL ANGLE PAIRS WHICH CAN HAVE NONZERO
C DERIVATIVES, NOPNDP IS NUMBER OF THESE THAT ARE OPTIMIZED).
C INCREMENT NDERIV (THE NUMBER OF DISTINCT PARAMETERS WHICH CAN
C HAVE NONVANISHING GRADIENTS).
C
IBOT=I+1
IDID=0
IDID2=0
IF(SCRATCH(I).GT.1.D-8)NDERIV=NDERIV+1
IF(IPRNT.GE.100)WRITE(6,157)NDERIV,I
NORD(NX+NDERIV)=NORD(I)
IATOM=(NORD(I)+8)/3
IF(NORD(I).EQ.1)IATOM=2
IF(IPRNT.GE.100)WRITE(6,*)IATOM,ZIFF,SCRATCH(I)
IF(ATMASS(IATOM).LT.1.D-3)THEN
C
C DUMMY ATOM. NOW SEE IF THERE IS AN EQUIVALENT VALUE WHICH CORRESPONDS
C TO ONE OF THE ATOMIC ICs. RIGHT NOW, THIS INFORMATION IS NOT USED
C EXTENSIVELY, BUT IT MAY PROVE USEFUL WHEN WE FIGURE OUT A WAY TO
C DETERMINE HOW MANY OF THE Z-MATRIX PARAMETERS HAVE TO BE VARIED TO
C RELEASE ALL CONSTRAINTS ON THE OPTIMIZATION (NOT ALWAYS EQUAL TO ITRN
C
NDFU=NDFU+1
IPSO=0
DO 33 J=I-1,1,-1
IF(IPSO.EQ.1)GOTO 33
ZIFF2=DABS(SCRATCH(J)-SCRATCH(I))
IF(ZIFF2.GT.1.D-5)GOTO 33
JATOM=(NORD(J)+8)/3
IF(NORD(J).EQ.1)JATOM=2
IF(ATMASS(JATOM).GT.1.D-3)THEN
NDF=NDF+1
IPSO=1
ZREF=R(NORD(I))
ENDIF
33 CONTINUE
GOTO 30
ENDIF
IF(SCRATCH(I).LT.1.D-8)GOTO 30
ZREF=R(NORD(I))
NDF=NDF+1
NDFU=NDFU+1
IF(IPRNT.GE.100)WRITE(6,88)I,NDF
ENDIF
30 CONTINUE
C
NOPT0=NOPT-IPNDAP
C
88 FORMAT(T3,' On cycle ',i2,' NDF incremented to ',i3)
157 FORMAT(T3,' NDERIV incremented to ',i2,' on cycle ',i3)
C
C NOW PRINT OUT WHAT WE HAVE LEARNED.
C
C WRITE(6,170)NDF (WE DON'T KNOW HOW TO DETERMINE THIS YET.)
C170 FORMAT(T3,' *In the Z-matrix, there are ',i3,' parameters which '
C ,'must be optimized.')
C
IF(ITRNDF.EQ.1)WRITE(6,152)ITRNDF
C
C This is somewhat cheating. In the case of RIC we assume all the
C degrees of freedoms that are optimized belong to the totally
C symmetric subspace (until we develop a routine similar to ITNDF
C that works with RICs not with Cartesian directions per symmetry
C equivalent atoms. It can be done. All we need is to find out
C how many uniques RICs and then subtract the rotational and vibrational
C degrees of freedoms that transform as totaly symm. Unfotunately,
C I don't see the value of it since redundent simply implies
C that we are optimizing more than minimum required. Ajith Perera,04/2006.
C
IF(ITRNDF.GT.1 .AND. .NOT. RIC_INUSE) THEN
WRITE(6,151)ITRNDF
ELSE
WRITE(6,151)NOPT
ENDIF
C
WRITE(6,171)NOPT
IF(IPNDAP.GT.0)THEN
WRITE(6,545)IPNDAP,NOPT0
ENDIF
ICON=2
C
IF (RIC_INUSE) THEN
ICON =0
WRITE(6,176)
ELSE
C
IF(ITRNDF.EQ.NOPT0.AND.ITRASH.EQ.0.AND.NDERIV.EQ.ITRNDF)THEN
WRITE(6,172)
ICON=0
ELSEIF(ITRNDF.EQ.NOPT0.AND.ITRASH.EQ.0.AND.NDERIV.GT.
& ITRNDF)THEN
WRITE(6,142)
ICON=11
ELSEIF(ITRNDF.GT.NOPT0)THEN
ICON=-1
WRITE(6,173)
ELSEIF(ITRNDF.LT.NOPT0.AND.NDERIV.EQ.NOPT0)THEN
ICON=1
WRITE(6,174)
ELSEIF(ITRNDF.LT.NOPT0.AND.NDERIV.GT.NOPT0)THEN
ICON=6
WRITE(6,178)
ENDIF
ENDIF
C
142 FORMAT(T3,' *Although the number of optimized parameters is '
&,'equal to the true ',/,t4,' number of degrees of freedom, '
&,' the optimization may be constrained.')
151 FORMAT(T3,' *There are ',i3,' degrees of freedom within the '
&,'tot. symm. molecular subspace.')
152 FORMAT(T3,' *There is ',i3,' degree of freedom within the '
&,'tot. symm. molecular subspace.')
171 FORMAT(T3,' *Z-matrix requests optimization of ',i3,
&' coordinates.')
172 FORMAT(T3,' *The optimization is unconstrained and your Z-matrix '
&,'is great.')
173 FORMAT(T3,' *The optimization is constrained.')
174 FORMAT(T3,' *The optimization problem may be overdetermined:')
176 FORMAT(T3,' *The RIC optimization is unconstrained and your',
& ' input is great.')
178 FORMAT(T3,' *The optimization problem is poorly defined by '
&,'your Z-matrix, and may be',/,T4,'overdetermined.')
545 FORMAT(T3,' *There are ',i3,' positive-negative dihedral '
&,'angle pairs, ',/,t4,' resulting in ',i3,' Z-matrix '
&,'degrees of freedom.')
C
IF(ICON.NE.0)THEN
C
WRITE(6,180)NDERIV
WRITE(6,181)(VARNAM(ISQUASH(NORD
& (3*NATOMS+J))),NORD(3*NATOMS+J),J=1,NDERIV)
WRITE(6,183)NOPT
WRITE(6,181)(PARNAM(K),NOPTI(K),K=1,NOPT)
C
#ifdef _DEBUG_LVLM1
Print*, "NORD with offset"
Write(6,*)
Print*, (NORD(3*NATOMS+I), I=1, NXM6)
Write(6,*)
#endif
C
180 FORMAT(T3,' *The following ',I3,' parameters can have non-zero',
& 'derivatives within the ',/,t4, ' totally symmetric ',
& 'subspace:')
181 FORMAT((T14,6(A5,'[',I3,']',2x)))
183 FORMAT(T3,' *The following ',I3,' parameters are to be '
& ,'optimized:')
C
C BLOW OFF THIS LOOP IF NPFU.NE.0 - THIS IS LIKELY TO BE UNUSUAL
C (CORRESPONDING TO OPTIMIZING ONLY ONE PART OF AN EQUIVALENT
C POS/NEG DIHEDRAL PAIR). WITH MORE THOUGHT, THIS LOOP CAN BE
C ADJUSTED FOR NONZERO NPFUs, BUT LEAVE IT OUT FOR NOW.
C
IF(NPFU.EQ.0)THEN
IF(ICON.EQ.11)WRITE(6,198)
IF(ICON.EQ.-1.AND.NDF.NE.NDFU)WRITE(6,191)ITRNDF-NOPT0
C
IF(ICON.EQ.11)THEN
WRITE(6,190)
WRITE(6,290)
ENDIF
C
IF(ICON.EQ.1)THEN
WRITE(6,193)NOPT0-ITRNDF
ENDIF
C
IF(ICON.EQ.6)THEN
WRITE(6,193)NOPT0-ITRNDF
WRITE(6,190)
ENDIF
190 FORMAT(T3,' *Care should be taken that the following coordinates '
&,'are dependent ',/,t4,' upon the set of optimized parameters.')
193 FORMAT(T3,' *Among the set of internal coordinates listed above, '
&,'it is possible that ',/,t4,' as many as ',i3,' may be fixed ')
198 FORMAT(T3,' *There is room for improvement in the Z-matrix.')
290 FORMAT(T3,' *If this is true, optimization is unconstrained.')
191 FORMAT(T3,' *Among the set of internal coordinates listed below, '
&,'at least ',/,t4,i3,' must be allowed to vary. Those not '
&,'varied must not be independent',/,t4,' coordinates.')
C
IF(ICON.EQ.-1.AND.NDF.EQ.NDFU)WRITE(6,192)
IDEP=0
C
DO 890 I=1,NDERIV
IDP=0
DO 891 J=1,NOPT
891 IF(VARNAM(ISQUASH(NORD(3*NATOMS+I))).NE.PARNAM(J))IDP=IDP+1
IF(IDP.EQ.NOPT)THEN
IDEP=IDEP+1
NORD(IDEP)=NORD(3*NATOMS+I)
CHSCR(IDEP)=VARNAM(ISQUASH(NORD(3*NATOMS+I)))
ENDIF
890 CONTINUE
C
WRITE(6,181)(CHSCR(JX),NORD(JX),JX=1,IDEP)
WRITE(6,150)
IDIDIT=1
C
ENDIF
ENDIF
IF(IDIDIT.EQ.0)WRITE(6,150)
C
80 FORMAT(3(2X,F20.14))
192 FORMAT(T3,' *The following coordinates must be varied in an '
&,' unconstrained optimization.')
C
RETURN
END
C
CSSS129 FORMAT(T3,' *Parameters ',a5,' and ',a5,' are '
CSSS & ,'a pos/neg dihedral angle pair.')
CSSS141 FORMAT(T3,' *The optimization will be unconstrained only if '
CSSS &,'the following parameters',/,t4,' do not represent independent '
CSSS &,'coordinates.')
CSSS145 FORMAT(T3,' *All of these are optimized, meaning that '
CSSS &,'that there ',/,t4,' are ',i3,' Z-matrix degrees of '
CSSS &,'freedom.')
CSSS192 FORMAT(T3,' *The following coordinates must be varied in an '
CSSS &,' unconstrained optimization.')
CSSS345 FORMAT(T3,' *Of these,',i3,' are optimized, meaning that '
CSSS &,'that there ',/,t4,' are ',i3,' Z-matrix degrees of '
CSSS &,'freedom.')
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