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|
BASIS
STO-3G
This input is translated from a MacroModel output
Original file is ch4_040.dat => 122 atoms
2 0
1. 82
H 0.00000000 2.11460338 0.00000000
H 1.09037190 -0.70486779 -1.66862805
H 0.90139930 -0.70486779 1.77823216
H -3.84559239 -0.22298767 1.52689860
H -3.66984787 -0.21353904 -1.92185133
H -1.63083353 -4.53534238 -1.83492394
H -1.80090887 -4.55423964 1.61382600
H -6.54790056 -4.06858006 1.38894860
H -6.38916357 -4.04779307 -2.06169106
H -4.34825950 -8.36959641 -1.99933010
H -4.50321704 -8.39983203 1.45130956
H -9.25209845 -7.91417245 1.24910888
H -9.11036900 -7.88204711 -2.19964105
H -7.06757520 -12.20196072 -2.16184653
H -7.20552520 -12.24353469 1.28879313
H -11.95629634 -11.75976484 1.11115888
H -11.82968470 -11.71630114 -2.33948078
H -9.78689090 -16.03621475 -2.32436297
H -9.90783337 -16.08912708 1.12438696
H -14.65860451 -15.60535723 0.97320889
H -14.54900040 -15.55055518 -2.47743077
H -12.50620660 -19.87046879 -2.48876913
H -12.61014153 -19.93471947 0.96187053
H -17.36280240 -19.45094962 0.83336916
H -17.26831610 -19.38480921 -2.61727050
H -15.22552231 -23.70472282 -2.65128556
H -15.31244970 -23.78031186 0.79935409
H -20.06511057 -23.29654201 0.69541916
H -19.98952153 -23.21906324 -2.75711022
H -17.94483801 -27.53708713 -2.81569173
H -18.01475787 -27.62590425 0.63683766
H -22.76930846 -27.14402413 0.55557944
H -22.70883723 -27.05331728 -2.89506022
H -20.66415371 -31.37134117 -2.97820816
H -20.71895576 -31.47149664 0.47243150
H -25.47161663 -30.98961652 0.41762944
H -25.42815293 -30.88757131 -3.03301021
H -23.38346941 -35.20370548 -3.14072460
H -23.42126393 -35.31519931 0.30991506
H -28.17581452 -34.83520891 0.27778972
H -28.14746863 -34.72182535 -3.17284994
H -26.10278511 -39.03795951 -3.30324103
H -26.12357209 -39.16079170 0.14550890
H -30.87812268 -38.68080130 0.13983972
H -30.86678433 -38.55607938 -3.31079994
H -28.82210081 -42.87221355 -3.46764719
H -28.82588026 -43.00638409 -0.01700753
H -33.58043085 -42.52639369 0.00000000
H -33.58610003 -42.39033342 -3.45063966
H -31.54141651 -46.70457785 -3.63016363
H -31.53007815 -46.85008676 -0.17952397
H -36.28462874 -46.37198608 -0.13983972
H -36.30541573 -46.22458745 -3.58858966
H -34.26073221 -50.53883189 -3.79268006
H -34.23238632 -50.69567915 -0.34393013
H -38.98693691 -50.21946820 -0.27778972
H -39.02473143 -50.05884149 -3.72653965
H -36.98004791 -54.37119620 -3.95519650
H -36.93658421 -54.54127154 -0.50644657
H -41.68924508 -54.06506059 -0.41762944
H -41.74404713 -53.89309552 -3.86637938
H -39.69936361 -58.20545023 -4.11771293
H -39.63889238 -58.38497420 -0.67085273
H -44.39344297 -57.91065298 -0.55746917
H -44.46336283 -57.72734956 -4.00432937
H -42.41867931 -62.03781454 -4.28022937
H -42.34120054 -62.23056659 -0.83336916
H -47.09575113 -61.75813509 -0.69541916
H -47.18267853 -61.56160359 -4.14227937
H -45.13799501 -65.87206857 -4.44274580
H -45.04539843 -66.07615898 -0.99777532
H -49.79805930 -65.60372748 -0.83525889
H -49.90199423 -65.39774735 -4.28022937
H -47.85920043 -69.70443288 -4.60526224
H -47.74770660 -69.91986165 -1.16218148
H -52.50036747 -69.44931987 -0.97509861
H -52.62130993 -69.23200139 -4.41817937
H -50.57851613 -73.53679719 -4.76777867
H -50.45190449 -73.76545404 -1.32469792
H -54.27482017 -75.99155125 -3.06324583
H -55.20267563 -73.29680199 -1.11493833
H -55.34062563 -73.06625542 -4.55612936
6. 40
C 0.00000000 0.00000000 0.00000000
C -2.76277940 -0.92407601 -0.14928835
C -2.71175680 -3.83992321 -0.15684726
C -5.47264647 -4.76399922 -0.29479725
C -5.42162387 -7.67984643 -0.31180479
C -8.18440326 -8.60392243 -0.44030616
C -8.13338066 -11.51976964 -0.46865205
C -10.89616006 -12.44384565 -0.58581506
C -10.84324773 -15.35780312 -0.62360958
C -13.60791686 -16.28187913 -0.73321368
C -13.55500453 -19.19772634 -0.78045683
C -16.31967365 -20.12180235 -0.87872259
C -16.26676133 -23.03764955 -0.93541437
C -19.02954072 -23.96172556 -1.02423149
C -18.97662840 -26.87757276 -1.09226162
C -21.74129752 -27.80164877 -1.16974039
C -21.68838519 -30.71749597 -1.24721915
C -24.45305432 -31.64157198 -1.31713902
C -24.39825226 -34.55552946 -1.40406641
C -27.16481111 -35.48149520 -1.46264792
C -27.11000906 -38.39545267 -1.56091367
C -29.87467818 -39.32141841 -1.60815682
C -29.82176586 -42.23537589 -1.71587120
C -32.58643498 -43.16134162 -1.75366572
C -32.53352265 -46.07529910 -1.87271846
C -35.29819178 -47.00126483 -1.90106435
C -35.24338972 -49.91522231 -2.02767599
C -38.00805885 -50.84118805 -2.04657325
C -37.95514652 -53.75325580 -2.18452324
C -40.71981564 -54.68111126 -2.19208215
C -40.66690331 -57.59317901 -2.33948078
C -43.43157244 -58.52103447 -2.33759105
C -43.37677038 -61.43310222 -2.49632803
C -46.14143951 -62.36095768 -2.48498968
C -46.08852718 -65.27302544 -2.65128556
C -48.85319630 -66.20088090 -2.63049858
C -48.80028398 -69.11105892 -2.80813282
C -51.56495310 -70.04080411 -2.77600748
C -51.51204077 -72.95098214 -2.96498008
C -54.27482017 -73.88072732 -2.92151638
|
