rangsiman

g16-gpgpu

Jun 14th, 2018
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  1. %chk=vomilenine-opt-g16-cpu36-gpu4.chk
  2. %mem=12GB
  3. %cpu=0-39
  4. %gpucpu=0-3=0-3
  5. #p opt B3LYP/6-31G(d)
  6.  
  7. Title Card Required
  8.  
  9. 0 1
  10. C 2.77247700 -1.55726100 -0.24944000
  11. C 2.57516800 -0.21391100 0.22236700
  12. C 3.66258100 0.58993400 0.49571100
  13. C 4.95487500 0.05924200 0.30006200
  14. C 5.13835000 -1.24438700 -0.15742400
  15. C 4.04078000 -2.07971400 -0.44110700
  16. H 3.54022600 1.61215000 0.84659000
  17. H 5.82063000 0.68647200 0.50832700
  18. H 6.14732700 -1.63065000 -0.30202500
  19. H 4.18101400 -3.09833800 -0.79798600
  20. N 1.50857200 -2.23308200 -0.46688800
  21. C 1.09205700 0.01376600 0.31548100
  22. C 0.56508400 -1.38330300 -0.16916400
  23. C 0.45169100 0.19038400 1.70181800
  24. H 0.83716900 1.07864500 2.23417400
  25. H 0.61400000 -0.67650100 2.36782500
  26. C -1.02531100 0.35002700 1.28672300
  27. H -1.62528500 0.84001900 2.08048000
  28. C -0.92615500 -1.59776300 -0.23639300
  29. H -1.16616400 -2.69064700 -0.25662300
  30. N -1.59116700 -1.02041200 0.99900700
  31. C 0.45662500 1.13244700 -0.55154600
  32. H 0.50638000 0.83609200 -1.63113300
  33. C -1.01485700 1.18415400 -0.05441000
  34. H -1.34499800 2.22278200 0.13282400
  35. C 1.18183100 2.47371100 -0.45244600
  36. O 1.77040700 2.90633300 -1.41767100
  37. C 1.12488300 3.24417800 0.83431200
  38. H 1.96513800 3.95149200 0.90568700
  39. H 0.20810900 3.84695700 0.89196200
  40. H 1.14807000 2.59412400 1.72379300
  41. C -1.43760100 -0.86406700 -1.51074000
  42. H -2.21770900 -1.45377000 -2.02155200
  43. H -0.63475100 -0.74431500 -2.26051300
  44. C -1.99672600 0.50937600 -1.06002400
  45. H -2.15238600 1.17083500 -1.93738400
  46. C -3.07440500 -0.82309500 0.77399500
  47. H -3.54334800 -0.53697600 1.74827200
  48. O -3.70333500 -2.06174800 0.48837800
  49. H -3.47163400 -2.39796600 -0.40177600
  50. C -3.29369900 0.20245900 -0.33620000
  51. C -4.47635800 0.74125600 -0.64594500
  52. C -4.60024253 1.78394479 -1.77246740
  53. H -4.05885576 2.66655486 -1.50265297
  54. H -4.19662792 1.38069830 -2.67766766
  55. H -5.63131953 2.02904648 -1.91979486
  56. H -5.39456085 0.49863744 -0.15305581
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