API tools faq
paste
rangsiman

g16-gpgpu

rangsiman
Jun 14th, 2018
1,516
0
Never
Add comment
Not a member of Pastebin yet? Sign Up, it unlocks many cool features!
text 2.88 KB | None | 0 0
raw download clone embed print report
  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
Advertisement
Add Comment
Please, Sign In to add comment
Public Pastes
We use cookies for various purposes including analytics. By continuing to use Pastebin, you agree to our use of cookies as described in the Cookies Policy.  OK, I Understand
Not a member of Pastebin yet?
Sign Up, it unlocks many cool features!