 ***,NH-He, jacobi coord, hf wf
                                                                                 !
                                                                                 ! GEOMETRY, ZMAT, JACOBI COORD.
                                                                                 !
 geometry={ang,z;                                                                ! distance in angstrom, force planar geometry
 q1;
 n,q1,rn;
 h,q1,rh,n,180;
 he,q1,rhe,n,theta(i),h,0,0}
 rnh=1.0803
 rhe=4.000
 theta=[0.00,10.00,30.00]
 rn=rnh*1/16
 rh=rnh*15/16
                                                                                 !
                                                                                 ! BASIS SET
                                                                                 !
 basis={
 spd, n, avdz;c;                                                                 ! cc-pVDZ
 sp, h, avdz;c;                                                                  !
 sp, he,avdz;c;                                                                  !
 }
                                                                                 !
                                                                                 ! ANGULAR PES SCAN
                                                                                 !
 DO i=1,#theta
  hf;
  moldenDump='$i.mld'
  put, molden, $moldenDump
 ENDDO
 ---

 Variables initialized (306), CPU time= 0.02 sec
 Default parameters read. Elapsed time= 0.00 sec
 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                         Copyright, University College Cardiff Consultants Limited, 2004

                                    Version 2002.6 linked 2 Feb 2005 17:53:52 


 **********************************************************************************************************************************
 LABEL *   NH-HE, JACOBI COORD, HF WF                                                    
 OSF1-V5.1/ibiza7.caspur.it(alpha) 64 bit mpp version                                    DATE:   2-May-05         TIME: 10:48:27  
 **********************************************************************************************************************************

 Installed patches: acml altix_reshape amd64_ifc_i8_blas4a ampr blas_mkl_ia32 cardiff_doc
                    cardiff_driver cidps_orthp ciexit cioccsym citation compress
                    config_pathscale configure_xeon corlsi darwin_conf defbas_update dft_orbital_hi
                    displace4 doc_module1 doc_module2 dplace enest_dummy erel_variables
                    fujitsu-ssl2 fujitsu_conf ga_conflict2 hpux1131 ia64root_check lapack_init
                    largefiles lsint merge_orbdom mkl60 mkl61 modelopt
                    molden_orbital_normalization mpputil mxm_fujitsu mxmsu natorb nec_parse
                    opteron2 opteron6 opteron_conf opteron_parse2 orbdom_format parse_i686_i4_compat
                    parse_ia64 parse_x86_64_i4 patcher_printf pathf90 pbs_nodelist pname_intsize
                    posinp project_dav prop_qm pseudo_libmol2 readop_multipole_nps rpm_key
                    scfocc scfocc2 sse2 sun_forte8 sx_updates updui_trap_overflow
                    wrapper_makefile
 **********************************************************************************************************************************
 SETTING RNH            =         1.08030000
 SETTING RHE            =         4.00000000
 SETTING THETA(1:3)     =         0.00000000    10.00000000    30.00000000
 SETTING RN             =         0.06751875
 SETTING RH             =         1.01278125

 DO I                   =         1.00000000   

 DO I                   =         1.00000000   

 Variable memory set to  200000000 words,  buffer space   230000 words
 


 Using spherical harmonics

 Library entry N      S AVDZ                 selected for orbital group  1
 Library entry N      P AVDZ                 selected for orbital group  1
 Library entry N      D AVDZ                 selected for orbital group  1
 Library entry H      S AVDZ                 selected for orbital group  2
 Library entry H      P AVDZ                 selected for orbital group  2
 Library entry HE     S AVDZ                 selected for orbital group  3
 Library entry HE     P AVDZ                 selected for orbital group  3

1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990

 Geometry written to block  1 of record 700

 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: Z
 Symmetry elements: Z
 Rotational constants:       9.7588929      0.0000000      9.7588929 GHz

 Point group  Cs  



 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  N       7.00    0.000000000   -1.455883673    0.000000000
   2  H       1.00    0.000000000   -3.497354658    0.000000000
   3  HE      2.00    0.000000000    5.975428345    0.000000000

 Bond lengths in Bohr (Angstrom)

  1--2  2.041470985
       (1.080300000)

 NUCLEAR CHARGE:                   10
 NUMBER OF PRIMITIVE AOS:          59
 NUMBER OF SYMMETRY AOS:           57
 NUMBER OF CONTRACTIONS:           41   (  30A'  +  11A"  )
 NUMBER OF CORE ORBITALS:           1   (   1A'  +   0A"  )
 NUMBER OF VALENCE ORBITALS:        6   (   5A'  +   1A"  )


 NUCLEAR REPULSION ENERGY    5.52395162

 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 2 1 2 1 2 1   1 2 1 1 2 1 1 1 1 2   1 2 1 1 1 1 2 1 2 1
 EXTRA SYMMETRY OF AOS IN SYMMETRY 2:   1 1 1 2 1 2 1 1 1 1   1

 Eigenvalues of metric

         1 0.297E-02 0.154E-01 0.399E-01 0.713E-01 0.941E-01 0.950E-01 0.128E+00 0.146E+00
         2 0.941E-01 0.171E+00 0.459E+00 0.483E+00 0.533E+00 0.617E+00 0.770E+00 0.147E+01
 

 Contracted 2-electron integrals neglected if value below      1.0D-11
 AO integral compression algorithm  1   Integral accuracy      1.0D-11

     0.786 MB (compressed) written to integral file ( 35.5%)

     Node minimum: 0.786 MB, node maximum: 0.786 MB
 

 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:     202626.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:     202626      RECORD LENGTH: 524288

 Memory used in sort:       0.76 MW

 SORT1 READ     274944. AND WROTE      94603. INTEGRALS IN    1 RECORDS. CPU TIME:     0.02 SEC, REAL TIME:     0.02 SEC
 SORT2 READ      94603. AND WROTE     202626. INTEGRALS IN    3 RECORDS. CPU TIME:     0.02 SEC, REAL TIME:     0.03 SEC

 Node minimum:     202626.  Node maximum:     202626. integrals

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        3.49       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.20      0.13
 REAL TIME  *         0.37 SEC
 DISK USED  *         8.15 MB
 **********************************************************************************************************************************
1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       5+    5-
 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
 MAX. NUMBER OF ITERATIONS:       60
 INTERPOLATION TYPE:            DIIS
 INTERPOLATION STEPS:              2 (START)      1 (STEP)
 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN) 



 
 Orbital guess generated from atomic densities.  Occupancy:    5   1
 Molecular orbital dump at record        2100.2

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
    1      0.000D+00      0.000D+00       -57.70614828     51.033073   0.000000  -0.723861   0.000000    0
    2      0.000D+00      0.915D-02       -57.71841331     52.254028   0.000000  -0.668186   0.000000    1
    3      0.184D-01      0.250D-02       -57.71917053     51.960598   0.000000  -0.636814   0.000000    2
    4      0.512D-02      0.416D-03       -57.71921153     52.005141   0.000000  -0.642934   0.000000    3
    5      0.715D-03      0.118D-03       -57.71921557     52.001958   0.000000  -0.642899   0.000000    4
    6      0.296D-03      0.212D-04       -57.71921577     52.002242   0.000000  -0.643043   0.000000    5
    7      0.648D-04      0.437D-05       -57.71921578     52.002255   0.000000  -0.642975   0.000000    6
    8      0.132D-04      0.807D-06       -57.71921578     52.002265   0.000000  -0.642943   0.000000    6
    9      0.256D-05      0.113D-06       -57.71921578     52.002266   0.000000  -0.642940   0.000000    0
 
 Final occupancy:   4   1

 !RHF STATE 1.1 ENERGY                -57.71921578
 Nuclear energy                         5.52395162
 One-electron energy                  -89.24430035
 Two-electron energy                   26.00113295
 Virial quotient                       -1.00313460
 !RHF STATE 1.1 DIPOLE MOMENTS:         0.00000000    -0.64293985     0.00000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19        3.49       600      500      700      960      900      950      970     1000     1100     1400   
                                        BASINP     VAR     GEOM    ABASIS   SYMINP    ZMAT    AOBASIS   BASIS      S        T 
                                         1410     1200     1210     1080     1600      129     1650     1300     1700   
                                           V       H0       H01     AOSYM     SMH      P2S    MOLCAS    ERIS     OPER   
 
              2       3        0.27       700     1000     2100   
                                         GEOM     BASIS     RHF  
 
 PROGRAMS   *        TOTAL    HF-SCF       INT
 CPU TIMES  *         0.27      0.07      0.13
 REAL TIME  *         0.43 SEC
 DISK USED  *         8.32 MB
 **********************************************************************************************************************************
 SETTING MOLDENDUMP     =    1.mld 

 Dump information in style MOLDEN to 1.mld                                                                           

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
 Occupation numbers read from record     2100.2  Type=RHF/RHF (state 1.1)
 Orbital energies read from record       2100.2  Type=RHF/CANONICAL (state 1.1)
 Redundancy group numbers read from rec  2100.2  Type=RHF/RHF (state 1.1)
 
 DUMP ORBITAL  1.1 AS ORBITAL    1  occ=    2.0000  eig=  -15.6630  GROUP=   2
 DUMP ORBITAL  2.1 AS ORBITAL    2  occ=    2.0000  eig=   -1.0491  GROUP=   2
 DUMP ORBITAL  3.1 AS ORBITAL    3  occ=    2.0000  eig=   -0.9071  GROUP=   2
 DUMP ORBITAL  4.1 AS ORBITAL    4  occ=    2.0000  eig=   -0.5597  GROUP=   2
 DUMP ORBITAL  1.2 AS ORBITAL    5  occ=    2.0000  eig=   -0.4421  GROUP=   2

 **********************************************************************************************************************************

 DO I                   =         2.00000000   

 DO I                   =         2.00000000   

 Singularity found in geometry evaluation --- probable input error
 Current Z-matrix line number is                      4

 Z matrix     Current Z-matrix
 ========

 Records:   700.0   700.0   700.0
 Maximum, total, and current numbers of geometry points 100   1   1
 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: Z
 Symmetry elements: Z
 Rotational constants:       9.7588929      0.0000000      9.7588929 GHz
 Unique atoms/degeneracy     2/1     3/1     4/1

   #     Tag     N1 Distance  N2 Angle     N3 Angle        J
   Grp   Chg     Distance     Angle        Angle                  x            y            z

   1  1   Q1   
      0  0.0    0.0000000    0.0000000    0.0000000              0.0000000    0.0000000    0.0000000
   2  2   N       1 RN      
      1  7.0    0.0675187    0.0000000    0.0000000              0.0000000    0.0000000    0.1275919
   3  3   H       1 RH         2 180     
      2  1.0    1.0127812  180.0000000    0.0000000              0.0000000    0.0000000   -1.9138790
   4  4   HE      1 RHE        2 THETA(I)   3 0            0
      3  2.0    4.0000000   10.0000000    0.0000000              7.5589040    0.1745329    0.0000000

 Variables on which Z-matrix depends:
 Name:                 RN              RH             RHE           THETA
 Value:         0.0675188 A     1.0127812 A     4.0000000 A     0.0000000 D
 Vector from point 1 to point 2                      0.000000    0.000000    0.127592
 Vector from point 1 to point 2 (normalized)         0.000000    0.000000    1.000000
 Vector from point 1 to point 3                      0.000000    0.000000   -1.913879
 Vector from point 1 to point 3 (normalized)         0.000000    0.000000   -1.000000
 These vectors are parallel, and therefore we can't continue
 To avoid the problem, the points 1, 2, 3 must not be collinear
 The points in question are
                     1 Q1                              
                     2 N                               
                     3 H                               
 ? Error
 ? Badly written geometry specification
 ? The problem occurs in zmatrix.f:zmat_evaluate

 ERROR EXIT
 CURRENT STACK:      MAIN


 **********************************************************************************************************************************
 Singularity found in geometry evaluation --- probable input error
 Current Z-matrix line number is                      4

 Z matrix     Current Z-matrix
 ========

 Records:   700.0   700.0   700.0
 Maximum, total, and current numbers of geometry points 100   1   1
 Orientation using atomic masses  
 Molecule type: Linear
 User-specified symmetry elements: Z
 Symmetry elements: Z
 Rotational constants:       9.7588929      0.0000000      9.7588929 GHz
 Unique atoms/degeneracy     2/1     3/1     4/1

   #     Tag     N1 Distance  N2 Angle     N3 Angle        J
   Grp   Chg     Distance     Angle        Angle                  x            y            z

   1  1   Q1   
      0  0.0    0.0000000    0.0000000    0.0000000              0.0000000    0.0000000    0.0000000
   2  2   N       1 RN      
      1  7.0    0.0675187    0.0000000    0.0000000              0.0000000    0.0000000    0.1275919
   3  3   H       1 RH         2 180     
      2  1.0    1.0127812  180.0000000    0.0000000              0.0000000    0.0000000   -1.9138790
   4  4   HE      1 RHE        2 THETA(I)   3 0            0
      3  2.0    4.0000000   10.0000000    0.0000000              7.5589040    0.1745329    0.0000000

 Variables on which Z-matrix depends:
 Name:                 RN              RH             RHE           THETA
 Value:         0.0675188 A     1.0127812 A     4.0000000 A     0.0000000 D
 Vector from point 1 to point 2                      0.000000    0.000000    0.127592
 Vector from point 1 to point 2 (normalized)         0.000000    0.000000    1.000000
 Vector from point 1 to point 3                      0.000000    0.000000   -1.913879
 Vector from point 1 to point 3 (normalized)         0.000000    0.000000   -1.000000
 These vectors are parallel, and therefore we can't continue
 To avoid the problem, the points 1, 2, 3 must not be collinear
 The points in question are
                     1 Q1                              
                     2 N                               
                     3 H                               
 ? Error
 ? Badly written geometry specification
 ? The problem occurs in zmatrix.f:zmat_evaluate

 ERROR EXIT
 CURRENT STACK:      MAIN

 RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST

 EMERGENCY STOP

 GA ERROR termxy

 GA ERROR 
0:0:termxy:: 0
  0: ARMCI aborting 0 (0).
tmp = /afs/caspur.it/user/t/tacconi/pdir//afs/caspur.it/local/sw/MOLPRO/2002.6/HP/ev68/parlib/molpro-OSF1-i8-2002.6/molprop_2002_6_i8_tcgmsg.exe.p
 Creating: host=ibiza7.caspur.it, user=tacconi,
           file=/afs/caspur.it/local/sw/MOLPRO/2002.6/HP/ev68/parlib/molpro-OSF1-i8-2002.6/molprop_2002_6_i8_tcgmsg.exe, port=1629
