SIMPLE CHECKS OF BKMP2 H3 SURFACE
   surface id number:  950621. [ 950621.]
  
  Note: computed values should match the values in square brackets 
  
  saddle point energy (hartrees)
     -0.159176000  [-0.159176000]
  
  nominal minimum of H2 well at 1.401 (hartrees)
     -0.174495730  [-0.174495730]
  
  classical barrier height using this minumum (kcal/mol)
      9.613283501  [ 9.613283501]
  
  force constants
     ksymmetric    kasymmetric    kbending 
      0.106798     -0.057904      0.021013
    [ 0.106798     -0.057904      0.021013]
      0.106700     -0.058000      0.021000   from liu and siegbahn
  
  numerical check of analytical derivatives
          0.900000     1.100000     1.500000   r/bohr    
      -0.524470119 -0.271445938 -0.108650497   numerical (dr = 1.d-7)
      -0.524470263 -0.271446000 -0.108650526   analytical
    [ -0.524470263 -0.271446000 -0.108650526]  reference values (bkmp2 analytical)
  
  minimum in H2 potential
  1.401250     -0.17449576178
  1.401300     -0.17449576543
  1.401350     -0.17449576815
  1.401400     -0.17449576994
  1.401450     -0.17449577081 <----
  1.401500     -0.17449577075
  1.401550     -0.17449576977
  1.401600     -0.17449576787
  1.401650     -0.17449576504
  
  collinear saddle point, with derivatives
  1.756600000 -0.159175974  0.018339010  0.018339010 -0.018403443
  1.756700000 -0.159175986  0.018351773  0.018351773 -0.018400091
  1.756800000 -0.159175994  0.018364532  0.018364532 -0.018396739
  1.756900000 -0.159175999  0.018377287  0.018377287 -0.018393388
  1.757000000 -0.159176000  0.018390038  0.018390038 -0.018390037 <----
  1.757100000 -0.159175999  0.018402784  0.018402784 -0.018386687
  1.757200000 -0.159175994  0.018415525  0.018415525 -0.018383337
  1.757300000 -0.159175986  0.018428263  0.018428263 -0.018379988
  1.757400000 -0.159175974  0.018440996  0.018440996 -0.018376639
  
  minimum energy conical intersection = 120 deg saddle point
  1.970700000 -0.074332082 62.853716612 -0.000023507 -0.000023507 -0.000023507
  1.970800000 -0.074332088 62.853712724 -0.000017797 -0.000017797 -0.000017797
  1.970900000 -0.074332092 62.853709911 -0.000012087 -0.000012087 -0.000012087
  1.971000000 -0.074332095 62.853708173 -0.000006380 -0.000006380 -0.000006380
  1.971100000 -0.074332096 62.853707509 -0.000000674 -0.000000674 -0.000000674 <----
  1.971200000 -0.074332095 62.853707919  0.000005030  0.000005030  0.000005030
  1.971300000 -0.074332093 62.853709402  0.000010732  0.000010732  0.000010732
  1.971400000 -0.074332089 62.853711959  0.000016432  0.000016432  0.000016432
  1.971500000 -0.074332083 62.853715589  0.000022131  0.000022131  0.000022131