<?xml version="1.0"?>
<molpro xmlns="http://www.molpro.net/schema/molpro-output"
  xmlns:xsd="http://www.w3.org/1999/XMLSchema"
  xmlns:cml="http://www.xml-cml.org/schema"
  xmlns:stm="http://www.xml-cml.org/schema"
  xmlns:xhtml="http://www.w3.org/1999/xhtml">
 <!--

 Primary working directories    : /var/folders/pb/cdv3flcs7f5_rv7kw9zqg65m0000gp/T/
 Secondary working directories  : /var/folders/pb/cdv3flcs7f5_rv7kw9zqg65m0000gp/T/
 Wavefunction directory         : /Volumes/External/Users/peterk/wfu/
 Main file repository           : /var/folders/pb/cdv3flcs7f5_rv7kw9zqg65m0000gp/T/

 SHA1      : 2f796272cfb37b6ba11f73dcaa5d138868824058
 NAME      : 2015.1.6
 ARCHNAME  : darwin/x86_64
 FC        : /usr/local/bin/mpif90
 BLASLIB   : -L/opt/intel/mkl/lib -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
 id        : peterk

 Nodes                 nprocs
 pjkws10.chemy.cf.ac.uk    1

 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
 default implementation of scratch files=df  

 --><job>
  <!--
 Geometry={He};rhf;put,xml

 Variables initialized (889), CPU time= 0.00 sec
 Commands  initialized (702), CPU time= 0.01 sec, 572 directives.
 Default parameters read. Elapsed time= 0.03 sec

 Checking input...
 Passed
1


                                         ***  PROGRAM SYSTEM MOLPRO  ***
                                       Copyright, TTI GmbH Stuttgart, 2015
                                    Version 2015.1 linked May  2 2016 21:56:15


 **********************************************************************************************************************************
 LABEL *                                                                                 
  (8 PROC) 64 bit serial version                                                         DATE: 09-May-16          TIME: 08:09:22  
 **********************************************************************************************************************************

 SHA1:             2f796272cfb37b6ba11f73dcaa5d138868824058
 **********************************************************************************************************************************
  -->
  <!--

 Variable memory set to   30000000 words,  buffer space   230000 words

  --><jobstep command="RHF-SCF" commandset="SCFPRO">
   <!--


 Recomputing integrals since basis changed


 Using spherical harmonics

 Library entry HE     S cc-pVDZ              selected for orbital group  1
 Library entry HE     P cc-pVDZ              selected for orbital group  1


 PROGRAM * 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: Atom
 Symmetry elements: X,Y,Z
 Rotational constants:       0.0000000      0.0000000      0.0000000 GHz  (calculated with average atomic masses)

 Point group  D2h 


   --><cml:molecule>
    <cml:symmetry pointGroup="D2h"/>
    <cml:atomArray>
     <cml:atom id="a1" elementType="He" x3="0.0" y3="0.0" z3="0.0"/>
    </cml:atomArray>
    <cml:bondArray>
    </cml:bondArray>
   </cml:molecule><!--

 ATOMIC COORDINATES

 NR  ATOM    CHARGE       X              Y              Z

   1  HE      2.00    0.000000000    0.000000000    0.000000000

 NUCLEAR CHARGE:                    2
 NUMBER OF PRIMITIVE AOS:           7
 NUMBER OF SYMMETRY AOS:            7
 NUMBER OF CONTRACTIONS:            5   (   2Ag  +   1B3u +   1B2u +   0B1g +   1B1u +   0B2g +   0B3g +   0Au  )
 NUMBER OF CORE ORBITALS:           0   (   0Ag  +   0B3u +   0B2u +   0B1g +   0B1u +   0B2g +   0B3g +   0Au  )
 NUMBER OF VALENCE ORBITALS:        1   (   1Ag  +   0B3u +   0B2u +   0B1g +   0B1u +   0B2g +   0B3g +   0Au  )


 NUCLEAR REPULSION ENERGY    0.00000000

 Eigenvalues of metric

         1 0.111E+00 0.189E+01
         2 0.100E+01
         3 0.100E+01
         5 0.100E+01


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

     0.262 MB (compressed) written to integral file (100.0%)


 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:         45.     BUFFER LENGTH:  32768
 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:         45      RECORD LENGTH: 524288

 Memory used in sort:       0.56 MW

 SORT1 READ          61. AND WROTE          45. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.00 SEC
 SORT2 READ          45. AND WROTE          45. INTEGRALS IN      1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.00 SEC

 FILE SIZES:   FILE 1:    16.6 MBYTE,  FILE 4:     4.2 MBYTE,   TOTAL:     20.8 MBYTE

 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       16.35       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   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

 PROGRAMS   *        TOTAL       INT
 CPU TIMES  *         0.09      0.03
 REAL TIME  *         0.22 SEC
 DISK USED  *        21.09 MB      
 **********************************************************************************************************************************


 PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


 NUMBER OF ELECTRONS:       1+    1-
 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. Full valence occupancy:    1   0   0   0   0   0   0   0


 Molecular orbital dump at record        2100.2

 Initial occupancy:   1   0   0   0   0

 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS   ORB.
    1      0.000D+00      0.000D+00        -2.85516035      2.054167    0.00000    0.00000    0.00000    0    start
    2      0.000D+00      0.370D-03        -2.85516048      2.053762    0.00000    0.00000    0.00000    1    diag
    3      0.581D-03      0.280D-04        -2.85516048      2.053729    0.00000    0.00000    0.00000    2    diag
    4      0.476D-04      0.160D-09        -2.85516048      2.053729    0.00000    0.00000    0.00000    3    diag
    5      0.147D-09      0.735D-10        -2.85516048      2.053729    0.00000    0.00000    0.00000    0    orth

 Final occupancy:   1   0   0   0   0

 !RHF STATE 1.1 Energy                 -2.855160477243
   --><property name="Energy" method="RHF" principal="true" stateSymmetry="1" stateNumber="1"
     value="-2.85516047724274"/><!--
 Nuclear energy                         0.00000000
 One-electron energy                   -3.88202510
 Two-electron energy                    1.02686463
 Virial quotient                       -0.99999451
 !RHF STATE 1.1 Dipole moment           0.00000000     0.00000000     0.00000000
 Dipole moment /Debye                   0.00000000     0.00000000     0.00000000
   --><property name="Dipole moment" method="RHF" principal="true" stateSymmetry="1"
     stateNumber="1" value="0.0 0.0 0.0"/><!--

 Orbital energies:

         1.1          2.1
     -0.914148     1.397442

         1.2
      2.524372

         1.3
      2.524372

         1.5
      2.524372

 HOMO      1.1    -0.914148 =     -24.8752eV
 LUMO      2.1     1.397442 =      38.0263eV
 LUMO-HOMO         2.311590 =      62.9016eV


 **********************************************************************************************************************************
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
              1      19       16.35       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   
                                           T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER   

              2       4        2.73       700     1000      520     2100   
                                         GEOM     BASIS   MCVARS     RHF  

 PROGRAMS   *        TOTAL       RHF       INT
 CPU TIMES  *         0.12      0.03      0.03
 REAL TIME  *         0.27 SEC
 DISK USED  *        21.09 MB      
 **********************************************************************************************************************************
   -->
   <time start="08:09:22" end="08:09:22" cpu="0.12" system="0.09" real="0.27"/>
   <storage units="megabyte" memory="241.84" sf="0.0" df="21.09" eaf="0.0"/>
  </jobstep><!--

 Dump information in style XML to output                                                                          

  --><molecule id="M24B91B9" InChIKey="SWQJXJOGLNCZEY-UHFFFAOYSA-N" InChI="InChI=1S/He"
    SMILES="[He]" method="RHF" basis="cc-pVDZ" energy="-2.85516047724274">
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     <basisExponents>
       38.36 5.77 1.24 0.2976
     </basisExponents>
     <basisContraction id="1">
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     </basisContraction>
     <basisContraction id="2">
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     </basisContraction>
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    <basisGroup id="2" minL="1" maxL="1" primitives="1" angular="spherical" contractions="1">
     <basisExponents>
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     <basisContraction id="1">
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    </basisGroup>
    <association xmlns:xlink="http://www.w3.org/1999/xlink" xlink:type="extended">
     <bases xlink:type="locator" xlink:label="bases"
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     <atoms xlink:label="atoms"
       xlink:href="#xpointer(//molecule[@id='M24B91B9']//atom[@id='a1'])"/>
     <associate xlink:type="arc" xlink:from="atoms" xlink:to="bases"/>
    </association>
   </basisSet>
   <variables>
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     <value>887.0</value>
    </variable>
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     <value>0.0</value>
    </variable>
    <variable name="!CORRECTION_HF" type="xsd:double" units="AU" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_ENERGY" type="xsd:double" units="AU" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_NAXC" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_AORB" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_NACORR" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_MP2" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_TRUNC_PERTURBATION" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EMBED_FROZEN" type="xsd:double" units="R" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_CHANGE_BASIS" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_RESTORE_BASIS" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_FIX_EMBED_GUESS" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="!EDFT" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_IFASTLATGRAD" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_SINDEX" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_AVDOM_OSV" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_AVDOM_PNO" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_AVDOM_PAO" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_AVDOM_LMO" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_CC2OSV_FLAG" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_TMADC2_FLAG" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_PROPADC2_FLAG" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_LEN_VirQ" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_GRDCC2LR_FLAG" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="_GRDADC2_FLAG" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="GX1" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="GY1" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
    <variable name="GZ1" type="xsd:double" length="1">
     <value>0.0</value>
    </variable>
   </variables>
   <!--
 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)
   -->
   <orbitals basis="ORBITAL" angular="cartesian" spin="closed" method="RHF" type="CANONICAL"
     stateID="1" state_symmetry="1" state_nelec="2" state_ms2="0">
    <orbital occupation="2.0" energy="-0.914148" symmetryID="1">
      1.00000014148229 -0.159175455752991E-06 0.0 0.0 0.0
    </orbital>
    <orbital occupation="0.0" energy="1.397442" symmetryID="1">
      -1.9398276269546 2.18241414613745 0.0 0.0 0.0
    </orbital>
    <orbital occupation="0.0" energy="2.524372" symmetryID="2">
      0.0 0.0 1.0 0.0 0.0
    </orbital>
    <orbital occupation="0.0" energy="2.524372" symmetryID="3">
      0.0 0.0 0.0 1.0 0.0
    </orbital>
    <orbital occupation="0.0" energy="2.524372" symmetryID="5">
      0.0 0.0 0.0 0.0 1.0
    </orbital>
   </orbitals>
   <stm:metadataList>
    <stm:metadata name="dc:date" content="2016-05-09T08:09:23+01:00"/>
    <stm:metadata name="dc:creator" content="peterk"/>
    <stm:metadata name="cmlm:insilico" content="Molpro"/>
   </stm:metadataList>
   <platform>
    <version major="2015" minor="1" SHA="2f796272cfb37b6ba11f73dcaa5d138868824058"
      integer_bits="64" parallelism="serial">
     2015.1
     <date year="2016" month="5" day="9" hour="8" minute="9" second="22">
      2016-05-09T08:09:22
     </date>
    </version>
    <licence id="peterk"/>
    <parallel processes="1" nodes="1" all_processes="1" openmp="8"/>
    <machine hostname="" architecture="8 PROC">
      (8 PROC) 64 bit serial version
     <sysinfo name="cpu MHz" content="4000.000000"/>
     <sysinfo name="MemTotal" content="34359738 kB"/>
     <sysinfo name="vendor_id" content="GenuineIntel"/>
     <sysinfo name="cpu family" content="6"/>
     <sysinfo name="model name" content="Intel(R) Core(TM) i7-6700K CPU @ 4.00GHz"/>
     <sysinfo name="flags"
       content="FPU VME DE PSE TSC MSR PAE MCE CX8 APIC SEP MTRR PGE MCA CMOV PAT PSE36 CLFSH DS ACPI MMX FXSR SSE SSE2 SS HTT TM PBE SSE3 PCLMULQDQ DTES64 MON DSCPL VMX EST TM2 SSSE3 FMA CX16 TPR PDCM SSE4.1 SSE4.2 x2APIC MOVBE POPCNT AES PCID XSAVE OSXSAVE SEGLIM64 TSCTMR AVX1.0 RDRAND F16C"/>
     <sysinfo name="cache size" content="262 kB"/>
     <sysinfo name="ncpu" content="8"/>
    </machine>
   </platform>
  </molecule><!--

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

 RHF/cc-pVDZ energy=     -2.855160477243

        RHF-SCF 
     -2.85516048
 **********************************************************************************************************************************
 Variable memory released
  -->
  <stm:metadataList>
   <stm:metadata name="dc:date" content="2016-05-09T08:09:23+01:00"/>
   <stm:metadata name="dc:creator" content="peterk"/>
   <stm:metadata name="cmlm:insilico" content="Molpro"/>
  </stm:metadataList>
  <platform>
   <version major="2015" minor="1" SHA="2f796272cfb37b6ba11f73dcaa5d138868824058"
     integer_bits="64" parallelism="serial">
    2015.1
    <date year="2016" month="5" day="9" hour="8" minute="9" second="22">
     2016-05-09T08:09:22
    </date>
   </version>
   <licence id="peterk"/>
   <parallel processes="1" nodes="1" all_processes="1" openmp="8"/>
   <machine hostname="" architecture="8 PROC">
     (8 PROC) 64 bit serial version
    <sysinfo name="cpu MHz" content="4000.000000"/>
    <sysinfo name="MemTotal" content="34359738 kB"/>
    <sysinfo name="vendor_id" content="GenuineIntel"/>
    <sysinfo name="cpu family" content="6"/>
    <sysinfo name="model name" content="Intel(R) Core(TM) i7-6700K CPU @ 4.00GHz"/>
    <sysinfo name="flags"
      content="FPU VME DE PSE TSC MSR PAE MCE CX8 APIC SEP MTRR PGE MCA CMOV PAT PSE36 CLFSH DS ACPI MMX FXSR SSE SSE2 SS HTT TM PBE SSE3 PCLMULQDQ DTES64 MON DSCPL VMX EST TM2 SSSE3 FMA CX16 TPR PDCM SSE4.1 SSE4.2 x2APIC MOVBE POPCNT AES PCID XSAVE OSXSAVE SEGLIM64 TSCTMR AVX1.0 RDRAND F16C"/>
    <sysinfo name="cache size" content="262 kB"/>
    <sysinfo name="ncpu" content="8"/>
   </machine>
  </platform>
  <input>
   <p> Geometry={He};rhf;put,xml </p>
  </input>
  <!--
 --></job><!--
--></molpro>
