[molpro-user] simetry error

[Diana Rodríguez]

Dear molpro user/developers:

I received a message of error when optimizing, at CCSD/cc-pVDZ level, some
molecules. In all cases, at the begining of the optimization the following
error ocurred:



 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
Werner


 BFGS update of hessian

 *** Long output written to logfile
/home_nfs/unila/fis/juan.garrido/2clmp-oh/och2-1-CCSD-DZ.log ***


 Geometry optimization using default procedure for command RCCSD

 Geometry written to block  1 of record 700
 Starting numerical gradient for RCCSD
 The request for symmetry elements Y, cannot be honoured
 ? Error
 ? Symmetry problem
 ? The problem occurs in zmatrix.f:zmat_orient

 ERROR EXIT
 CURRENT STACK:      MAIN


 **********************************************************************************************************************************
 The request for symmetry elements Y, cannot be honoured

 Prototype coordinates
                   1             2             3             4
         1     1.7795890     0.0000265    -1.7813729     0.0000925
         2    -0.0116832     0.0029144    -0.0116715    -0.0007166
         3     2.2345163     1.1313336     2.2315477    -1.1306657
 ? Error
 ? Symmetry problem
 ? The problem occurs in zmatrix.f:zmat_orient
 Attempt to include non-existent symmetry Y
 This should not happen .. please report as a bug
 User-specified symmetry elements: Y
 Symmetry elements:
 ? Error
 ? Symmetry error
 ? The problem occurs in zmatrix.f:zmat_evaluate
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      21        3.43       500      610      700
900      950      970     1000      129      960     1100
                                          VAR    BASINP    GEOM
SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                         1400     1410     1200
1210     1080     1600     1650     1300     1700     2100
                                           T        V       H0
H01     AOSYM     SMH    MOLCAS    ERIS     OPER      RHF
                                          701
                                         GEOM

              2       5        0.34       700     1000     2100
5600      701
                                         GEOM     BASIS     RHF
GINFO    GEOM

 PROGRAMS   *        TOTAL    FEHLER     RCCSD       RHF       INT
 CPU TIMES  *        12.64      1.01      0.88      0.00      0.14
 REAL TIME  *        25.91 SEC
 DISK USED  *        10.79 MB
 **********************************************************************************************************************************
    <stm:metadataList displaced="true">
     <stm:metadata displaced="true" name="dc:date"
content="2013-07-04T23:01:29-03:00"/>
     <stm:metadata displaced="true" name="dc:creator"
content="juan.garrido"/>
     <stm:metadata displaced="true" name="cmlm:insilico" content="Molpro">
      <version displaced="true" major="2010" minor="1" integer_bits="64"
parallelism="serial">
       2010.1
       <date displaced="true" year="2013" month="7" day="4" hour="23"
minute="1" second="3">
        2013-07-04T23:01:03
       </date>
      </version>
      <licence displaced="true" id="brito"/>
      <parallel displaced="true" processes="1" nodes="1" all_processes="1"
openmp="1"/>
      <machine displaced="true" hostname="lattes13" architecture="x86_64">
       Linux-2.6.18-128.1.6.el5.Bull.7/lattes13(x86_64) 64 bit serial
version
       <sysinfo displaced="true" name="cpu MHz" content="2666.813"/>
       <sysinfo displaced="true" name="MemTotal" content="24544556 kB"/>
       <sysinfo displaced="true" name="vendor_id" content="GenuineIntel"/>
       <sysinfo displaced="true" name="cpu family" content="6"/>
       <sysinfo displaced="true" name="model name"
         content="Intel(R) Xeon(R) CPU           X5650  @ 2.67GHz"/>
       <sysinfo displaced="true" name="flags"
         content="fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca
cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm syscall nx
pdpe1gb rdtscp lm constant_tsc nonstop_tsc pni monitor ds_cpl vmx smx est
tm2 cx16 xtpr popcnt lahf_lm"/>
       <sysinfo displaced="true" name="MemTotal" content="24544556 kB"/>
       <sysinfo displaced="true" name="cache size" content="12288 KB"/>
       <sysinfo displaced="true" name="ncpu" content="12"/>
      </machine>
     </stm:metadata>
    </stm:metadataList>
  <input>

<p>
! opt a partir de la geo opt BHandHLYP/6-31+* </p>
   <p> ***, </p>
   <p> memory,1000,M </p>
   <p> R1= 1.108 ang, </p>
   <p> R2= 1.108 ang, </p>
   <p> R3= 1.197 ang, </p>
   <p> A1= 116.5 degree, </p>
   <p> A2= 121.7 degree, </p>
   <p> D1= 180.0 degree, </p>
   <p> geometry={ </p>
   <p>           H1; </p>
   <p>           C1,1,R1; </p>
   <p>           H2,2,R2,1,A1; </p>
   <p>           O1,2,R3,3,A2,1,D1} </p>
   <p> GTHRESH,ENERGY=1.d-5, </p>

<p>
!GDIRECT </p>
   <p> basis=cc-pVDZ </p>
   <p> rhf,maxit=800,ENERGY=1.d-5 </p>

<p>
!multi </p>

<p>
!rs2 </p>
   <p> rccsd,maxit=800; </p>
   <p> {optg,method=qsd,root=1} </p>
   <p> frequencies </p>
   <p> put,molden,och2-DZ-ccsd.molden,new </p>
  </input>
    <!--

I hope you can help me,

Best regards,

Diana
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