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Water.xyz
100 lines (100 loc) · 4.93 KB
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Water.xyz
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* (null), Energy -1000.0000000
O 0.000000 0.000000 0.090697 -0.000001 0.000000 -0.100988
H -0.756716 0.000000 -0.511349 1.163018 0.000000 0.801446
H 0.756716 0.000000 -0.511349 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.079221 -0.000001 0.000000 -0.100988
H -0.624545 0.000000 -0.420268 1.163018 0.000000 0.801446
H 0.624547 0.000000 -0.420270 -1.163004 0.000000 0.801435
3
* Frequency(6) 1640.8512
O 0.000000 0.000000 0.106658 -0.000000 0.000000 0.140442
H -0.658433 0.000000 -0.638011 0.864824 0.000000 -1.114548
H 0.658433 0.000000 -0.638011 -0.864824 0.000000 -1.114548
3
* Frequency(8) 3880.6112
O -0.015809 0.000000 0.090697 -0.139113 0.000000 0.000001
H -0.631253 0.000000 -0.411529 1.103996 0.000000 0.878345
H 0.882181 0.000000 -0.611169 1.104012 0.000000 -0.878355
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.056433 -0.000001 0.000000 -0.100988
H -0.362116 0.000000 -0.239426 1.163018 0.000000 0.801446
H 0.362120 0.000000 -0.239430 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.055472 -0.000001 0.000000 -0.100988
H -0.351050 0.000000 -0.231801 1.163018 0.000000 0.801446
H 0.351055 0.000000 -0.231804 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.058329 -0.000001 0.000000 -0.100988
H -0.383945 0.000000 -0.254469 1.163018 0.000000 0.801446
H 0.383949 0.000000 -0.254472 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.064693 -0.000001 0.000000 -0.100988
H -0.457235 0.000000 -0.304974 1.163018 0.000000 0.801446
H 0.457239 0.000000 -0.304976 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.073875 -0.000001 0.000000 -0.100988
H -0.562979 0.000000 -0.377842 1.163018 0.000000 0.801446
H 0.562981 0.000000 -0.377844 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O -0.000000 0.000000 0.084880 -0.000001 0.000000 -0.100988
H -0.689717 0.000000 -0.465179 1.163018 0.000000 0.801446
H 0.689718 0.000000 -0.465179 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.096515 -0.000001 0.000000 -0.100988
H -0.823715 0.000000 -0.557518 1.163018 0.000000 0.801446
H 0.823714 0.000000 -0.557518 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.107520 -0.000001 0.000000 -0.100988
H -0.950453 0.000000 -0.644855 1.163018 0.000000 0.801446
H 0.950451 0.000000 -0.644853 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.116702 -0.000001 0.000000 -0.100988
H -1.056197 0.000000 -0.717724 1.163018 0.000000 0.801446
H 1.056193 0.000000 -0.717721 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.123066 -0.000001 0.000000 -0.100988
H -1.129487 0.000000 -0.768229 1.163018 0.000000 0.801446
H 1.129483 0.000000 -0.768225 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.125922 -0.000001 0.000000 -0.100988
H -1.162382 0.000000 -0.790897 1.163018 0.000000 0.801446
H 1.162377 0.000000 -0.790893 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.124961 -0.000001 0.000000 -0.100988
H -1.151316 0.000000 -0.783271 1.163018 0.000000 0.801446
H 1.151312 0.000000 -0.783268 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.120288 -0.000001 0.000000 -0.100988
H -1.097490 0.000000 -0.746179 1.163018 0.000000 0.801446
H 1.097486 0.000000 -0.746176 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.112407 -0.000001 0.000000 -0.100988
H -1.006735 0.000000 -0.683639 1.163018 0.000000 0.801446
H 1.006732 0.000000 -0.683637 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.102174 -0.000001 0.000000 -0.100988
H -0.888887 0.000000 -0.602429 1.163018 0.000000 0.801446
H 0.888885 0.000000 -0.602428 -1.163004 0.000000 0.801435
3
* Frequency(7) 3786.7241
O 0.000000 0.000000 0.090697 -0.000001 0.000000 -0.100988
H -0.756716 0.000000 -0.511349 1.163018 0.000000 0.801446
H 0.756716 0.000000 -0.511349 -1.163004 0.000000 0.801435