<div dir="ltr"><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">When running spin-orbit calculation for an atom I get the following error for a particular basis set (def2-TZVP).</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">READM: TRYING TO READ BEYOND RECORD BOUNDARY:</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">RECORD 5551.4 EXTENSION= 1 OFFSET= 0. ADDRESS= 4096. LEN= 243 LENREST= 24</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Records on file 4</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 1 5551 4096. 219. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 2 7771 4315. 438. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 3 5552 4753. 219. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 4 7772 4972. 438. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 5 5553 5410. 219. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 6 7773 5629. 438. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> GLOBAL ERROR fehler on processor 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">This error does not appear with dhf-TZVP basis. partial output attached. </p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">My thought was that this is a bug so I tried to install the latest 2012 version (2012.1 patch level 32) but during compilation I get the following error. </p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">Rebuilding neci/depend</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[3]: Entering directory `/usr/local/molpro2012.1.32/Molpro/src/neci'</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">$(FC) -c $(FFLAGS) $(F90FLAGS) -O3 proc_ptrs.F90</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">f951: internal compiler error: in gfc_typenode_for_spec, at fortran/trans-types.c:907</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">Please submit a full bug report,</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">with preprocessed source if appropriate.</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">See <<a href="http://bugzilla.redhat.com/bugzilla" target="_blank">http://bugzilla.redhat.com/bugzilla</a>> for instructions.</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[3]: *** [proc_ptrs.o] Error 1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[3]: Target `targets' not remade because of errors.</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[3]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src/neci'</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[2]: *** [default] Error 2</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[2]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src/neci'</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[1]: *** [neci] Error 2</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make[1]: Leaving directory `/usr/local/molpro2012.1.32/Molpro/src'</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">make: *** [src] Error 2</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">Can anyone please point to what I might be doing wrong in the spin-orbit calculation and how do I fix the compile error.</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">Thanks</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">Amit</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">--------------------------------- output</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">Using customized tuning parameters: mindgm=7; mindgv=24; mindgc=1; mindgr=1; noblas=0; minvec=7</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> default implementation of scratch files=df</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ***,Rb</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> !memory,5,M;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> gprint,orbitals,civector</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> !gthresh,energy=1.d-8,coeff=1.d-8;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> geometry={Rb};</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> !basis=sto-3g</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> !basis=dhf-TZVP</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> basis=def2-TZVP</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {multi;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> occ,2,2,2,0,2,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> frozen,0,0,0,0,0,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> closed,0,0,0,0,0,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,1,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,2,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,3,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,5,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> }</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ! ci with no-excitations to save casscf orbitals</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,1,1; noexc; save, 3011.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,2,1; noexc; save, 3021.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,3,1; noexc; save, 3031.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,5,1; noexc; save, 3051.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,1,1; save, 4011.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,2,1; save, 4021.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,3,1; save, 4031.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci;wf,9,5,1; save, 4051.1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> lsint</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ! determine so matrix</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> !{ci; hlsmat,ls,3011.1,3021.1,3031.1,3051.1; option,matel=1;print,hls=0}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> {ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1; option,matel=1;print,hls=0}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Variables initialized (778), CPU time= 0.01 sec</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Commands initialized (547), CPU time= 0.01 sec, 516 directives.</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Default parameters read. Elapsed time= 0.06 sec</p><div><br></div><div><br></div><div>------------------------------------- spin orbit calculation</div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ******************************</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> *** Spin-orbit calculation ***</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ******************************</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Spin-orbit matrix elements</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ==========================</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Preparing effective Fock matrices</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Total X Y Z Fock matrices evaluated: 3 3 3</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Wavefunction restored from record 4011.1 Symmetry=1 S= 0.5 NSTATE=1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Wavefunction restored from record 4021.1 Symmetry=2 S= 0.5 NSTATE=1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Wavefunction restored from record 4031.1 Symmetry=3 S= 0.5 NSTATE=1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Wavefunction restored from record 4051.1 Symmetry=5 S= 0.5 NSTATE=1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Bra-wavefunction restored from record 4031.1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Ket-wavefunction restored from record 4051.1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Symmetry of spin-orbit operator: 7</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Symmetry of bra wavefunction: 3 S= 0.5 MS=-0.5</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Symmetry of ket wavefunction: 5 S= 0.5 MS= 0.5</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> READM: TRYING TO READ BEYOND RECORD BOUNDARY:</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> RECORD 5551.4 EXTENSION= 1 OFFSET= 0. ADDRESS= 4096. LEN= 243 LENREST= 24</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Records on file 4</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> IREC NAME TYPE OFFSET LENGTH IMPLEMENTATION EXT PREV PARENT MPP_STATE</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 1 5551 4096. 219. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 2 7771 4315. 438. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 3 5552 4753. 219. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 4 7772 4972. 438. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 5 5553 5410. 219. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 6 7773 5629. 438. df 0 0 0 0</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> packet_write_wait: Connection to <a href="http://130.108.150.21">130.108.150.21</a>: Broken pipe</p><div><br></div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p></div>