|
molecules
|
|
Brcats.o,
Brcats.o.html,
Brcats.pcm,
Brcats.pcm.html,
Brcats.s,
Brcats.s.html,
Clcats.o,
Clcats.o.html,
Clcats.pcm,
Clcats.pcm.html,
Clcats.s,
Clcats.s.html,
Facts.o,
Fcats.o,
Fcats.o.html,
Fcats.pcm,
Fcats.pcm.html,
Fcats.s,
Fcats.s.html,
Icats.o,
Icats.o.html,
Icats.pcm,
Icats.pcm.html,
Icats.s,
Icats.s.html,
Osborn.o,
Osborn.o.html,
Osborn.pcm,
Osborn.pcm.html,
Osborn.s,
Osborn.s.html,
Osbron.pcm,
Scats.pcm,
Scats.pcm.html,
Sicats.pcm,
Sicats.pcm.html,
addukt.min.pcm,
addukt.min.pcm.html,
addukt.pcm,
addukt.pcm.html,
addukt.xra,
addukt.xra.html,
cats.o,
cats.o.html,
cats.pcm,
cats.pcm.html,
cats.s,
cats.s.html,
collision.pcm,
collision.pcm.html,
core,
dimer.corr.pcm,
dimer.corr.pcm.html,
dimer.hard.pcm,
dimer.hard.pcm.html,
dimer.pcm,
dimer.pcm.html,
dimer.xra,
dimer.xra.html,
ethyl.PCM,
ethyl.PCM.html,
ethyl.XRA,
ethyl.XRA.html,
ethyl.abi,
ethyl.abi.html,
ethyl.pcm,
ethyl.pcm.html,
ethylH.pcm,
ethylH.pcm.html,
ethylHc.PCM,
ethylHc.PCM.html,
methyl.PCM,
methyl.PCM.html,
methyl.XRA,
methyl.XRA.html,
methyl.abi,
methyl.abi.html,
methyl.pcm,
methyl.pcm.html,
methylH.pcm,
methylH.pcm.html,
prop.o,
prop.o.html,
prop.pcm,
prop.pcm.html,
prop.s,
prop.s.html,
propyl.PCM,
propyl.PCM.html,
propyl.XRA,
propyl.XRA.html,
propyl.abi,
propyl.abi.html,
propyl.pcm,
propyl.pcm.html,
propylH.pcm,
propylH.pcm.html,
propylHc.PCM,
propylHc.PCM.html,
soft.build.pcm,
soft.build.pcm.html
|
|
|
{PCM CAT - 2 WCl(OCH2CME3)2(SO3CF3)
NA 65
FL EINT4 UV1
CO FILE osb
AT 1,31:0.07223,0.15032,-0.71288 B 2,2 3,1 4,1 5,1 24,1 C 0.675
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AT 4,35:0.68069,-1.54617,-0.82340 B 1,1 15,1 C -0.250
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AT 6,1:-2.96123,-0.84845,-0.86078 B 2,1 7,1 8,1 9,1
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AT 11,1:0.90454,4.26128,-0.35196 B 10,1 12,1 13,1 14,1
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AT 13,1:0.28306,5.67038,-0.27098 B 11,1 43,1 44,1 45,1
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AT 25,7:-1.23781,1.31443,2.65259 B 20,2 62,1 63,1 C -0.277
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AT 27,11:0.56331,0.28575,4.93746 B 21,1 C -0.277
AT 28,5:-2.18998,1.15377,-0.55189 B 2,1 C 0.038
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AT 34,5:-4.49458,0.45277,0.06829 B 8,1
AT 35,5:-3.76715,-2.61806,0.17756 B 9,1
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AT 37,5:-2.00300,-2.38642,0.39422 B 9,1
AT 38,5:-0.97020,3.23055,0.19326 B 10,1
AT 39,5:-0.72823,3.40929,-1.60072 B 10,1
AT 40,5:2.38597,4.67671,1.23177 B 12,1
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AT 42,5:2.08385,2.92984,0.96292 B 12,1
AT 43,5:1.05735,6.44669,-0.07438 B 13,1
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AT 45,5:-0.47052,5.73570,0.54682 B 13,1
AT 46,5:2.75138,4.97295,-1.32813 B 14,1
AT 47,5:2.42615,3.22647,-1.57845 B 14,1
AT 48,5:1.47087,4.45345,-2.47672 B 14,1
AT 49,5:-0.04374,-3.26326,-0.01522 B 15,1
AT 50,5:0.03202,-3.19018,-1.83722 B 15,1
AT 51,5:3.81161,-3.54853,-2.07173 B 17,1
AT 52,5:2.93461,-1.98392,-2.05610 B 17,1
AT 53,5:2.30091,-3.35683,-3.02482 B 17,1
AT 54,5:2.83386,-5.60348,-0.88021 B 18,1
AT 55,5:1.32130,-5.43662,-1.83461 B 18,1
AT 56,5:1.24977,-5.49216,-0.04076 B 18,1
AT 57,5:3.69809,-3.62844,0.52384 B 19,1
AT 58,5:2.10952,-3.48749,1.35150 B 19,1
AT 59,5:2.82377,-2.06247,0.52748 B 19,1
AT 60,20:0.56950,-0.39575,1.18076 B 24,1 C -0.100
AT 61,20:0.59080,0.68870,1.18107 B 24,1 C -0.100
AT 62,20:-1.15853,1.66438,3.13425 B 25,1 C -0.052
AT 63,20:-1.53915,1.53011,2.17947 B 25,1 C -0.052
AT 64,20:-0.97652,-1.55935,2.43516 B 26,1 C -0.052
AT 65,20:-1.37168,-1.14159,3.29666 B 26,1 C -0.052
}
{PCM CAT - 2 WBr(OCH2CME3)2(SO3CF3)
NA 65
FL EINT4 UV1
CO FILE osb
AT 1,31:0.08259,0.15260,-0.74023 B 2,2 3,1 4,1 5,1 24,1 C 0.648
AT 2,2:-1.80519,0.12741,-0.69926 B 1,2 6,1 28,1 C -0.101
AT 3,35:0.34049,1.94739,-0.68429 B 1,1 10,1 C -0.250
AT 4,35:0.69078,-1.54715,-0.82973 B 1,1 15,1 C -0.250
AT 5,54:0.30907,0.26130,-3.28695 B 1,1 C -0.156
AT 6,1:-2.95567,-0.85266,-0.84982 B 2,1 7,1 8,1 9,1
AT 7,1:-2.80036,-1.59816,-2.18785 B 6,1 29,1 30,1 31,1
AT 8,1:-4.30955,-0.10687,-0.86377 B 6,1 32,1 33,1 34,1
AT 9,1:-2.96373,-1.85251,0.31829 B 6,1 35,1 36,1 37,1
AT 10,1:-0.21198,3.23914,-0.62303 B 3,1 11,1 38,1 39,1 C 0.107
AT 11,1:0.90777,4.26257,-0.34474 B 10,1 12,1 13,1 14,1
AT 12,1:1.60044,3.92683,0.99285 B 11,1 40,1 41,1 42,1
AT 13,1:0.28478,5.67059,-0.25733 B 11,1 43,1 44,1 45,1
AT 14,1:1.94409,4.23308,-1.48723 B 11,1 46,1 47,1 48,1
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AT 16,1:1.97848,-3.57379,-0.85733 B 15,1 17,1 18,1 19,1
AT 17,1:2.78811,-3.09835,-2.08178 B 16,1 51,1 52,1 53,1
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AT 21,1:0.97385,0.25288,3.59523 B 20,1 22,1 23,1 27,1 C 0.972
AT 22,11:1.72106,1.38985,3.34364 B 21,1 C -0.277
AT 23,11:1.79937,-0.84400,3.41992 B 21,1 C -0.277
AT 24,58:0.29501,0.14733,1.06617 B 20,1 1,1 60,1 61,1 C 0.191
AT 25,7:-1.23650,1.33555,2.64067 B 20,2 62,1 63,1 C -0.277
AT 26,7:-1.13096,-1.05411,2.76520 B 20,2 64,1 65,1 C -0.277
AT 27,11:0.56325,0.28423,4.91562 B 21,1 C -0.277
AT 28,5:-2.18220,1.14935,-0.54302 B 2,1 C 0.038
AT 29,5:-3.62193,-2.33394,-2.34400 B 7,1
AT 30,5:-1.84366,-2.16027,-2.23485 B 7,1
AT 31,5:-2.81686,-0.89325,-3.05029 B 7,1
AT 32,5:-5.16161,-0.81427,-0.98515 B 8,1
AT 33,5:-4.36820,0.62466,-1.70248 B 8,1
AT 34,5:-4.48223,0.45356,0.08397 B 8,1
AT 35,5:-3.75677,-2.62391,0.18947 B 9,1
AT 36,5:-3.16399,-1.33682,1.28401 B 9,1
AT 37,5:-1.99353,-2.38637,0.40713 B 9,1
AT 38,5:-0.96303,3.22363,0.19925 B 10,1
AT 39,5:-0.72766,3.41719,-1.59399 B 10,1
AT 40,5:2.39076,4.67204,1.23896 B 12,1
AT 41,5:0.87331,3.91775,1.83685 B 12,1
AT 42,5:2.08862,2.92621,0.96317 B 12,1
AT 43,5:1.05826,6.44681,-0.05721 B 13,1
AT 44,5:-0.22876,5.94670,-1.20651 B 13,1
AT 45,5:-0.46886,5.73127,0.56077 B 13,1
AT 46,5:2.75202,4.98154,-1.32059 B 14,1
AT 47,5:2.43081,3.23518,-1.57607 B 14,1
AT 48,5:1.47157,4.46249,-2.46954 B 14,1
AT 49,5:-0.02365,-3.25385,0.00938 B 15,1
AT 50,5:0.02316,-3.20081,-1.81413 B 15,1
AT 51,5:3.80009,-3.56322,-2.10373 B 17,1
AT 52,5:2.93256,-1.99399,-2.07692 B 17,1
AT 53,5:2.27669,-3.36407,-3.03504 B 17,1
AT 54,5:2.83618,-5.60859,-0.88812 B 18,1
AT 55,5:1.31321,-5.44239,-1.82587 B 18,1
AT 56,5:1.26195,-5.49134,-0.03104 B 18,1
AT 57,5:3.72336,-3.62753,0.49434 B 19,1
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AT 61,20:0.57901,0.67746,1.16620 B 24,1 C -0.100
AT 62,20:-1.14639,1.68666,3.11959 B 25,1 C -0.052
AT 63,20:-1.53999,1.55340,2.16994 B 25,1 C -0.052
AT 64,20:-0.99346,-1.55289,2.45971 B 26,1 C -0.052
AT 65,20:-1.43222,-1.10146,3.28224 B 26,1 C -0.052
}
{PCM CAT - 2 WI(OCH2CME3)2(SO3CF3)
NA 65
FL EINT4 UV1
CO FILE osb
AT 1,31:0.07090,0.15373,-0.73408 B 2,2 3,1 4,1 5,1 24,1 C 0.643
AT 2,2:-1.81478,0.13658,-0.68528 B 1,2 6,1 28,1 C -0.101
AT 3,35:0.33423,1.94860,-0.68528 B 1,1 10,1 C -0.250
AT 4,35:0.68048,-1.54644,-0.82533 B 1,1 15,1 C -0.250
AT 5,61:0.01927,0.22274,-3.48706 B 1,1 C -0.151
AT 6,1:-2.95807,-0.84554,-0.85802 B 2,1 7,1 8,1 9,1
AT 7,1:-2.76761,-1.55643,-2.21043 B 6,1 29,1 30,1 31,1
AT 8,1:-4.31724,-0.11008,-0.87643 B 6,1 32,1 33,1 34,1
AT 9,1:-2.97073,-1.86546,0.29257 B 6,1 35,1 36,1 37,1
AT 10,1:-0.21527,3.24187,-0.61934 B 3,1 11,1 38,1 39,1 C 0.107
AT 11,1:0.90430,4.26653,-0.34209 B 10,1 12,1 13,1 14,1
AT 12,1:1.60071,3.92881,0.99319 B 11,1 40,1 41,1 42,1
AT 13,1:0.27886,5.67323,-0.24852 B 11,1 43,1 44,1 45,1
AT 14,1:1.93874,4.24435,-1.48621 B 11,1 46,1 47,1 48,1
AT 15,1:0.56339,-2.94617,-0.86382 B 4,1 16,1 49,1 50,1 C 0.107
AT 16,1:1.97284,-3.57382,-0.83344 B 15,1 17,1 18,1 19,1
AT 17,1:2.78695,-3.10946,-2.05895 B 16,1 51,1 52,1 53,1
AT 18,1:1.83538,-5.10978,-0.86652 B 16,1 54,1 55,1 56,1
AT 19,1:2.70191,-3.15558,0.46157 B 16,1 57,1 58,1 59,1
AT 20,18:-0.41149,0.14987,2.47002 B 21,1 25,2 26,2 24,1 C 0.488
AT 21,1:0.98347,0.25098,3.60056 B 20,1 22,1 23,1 27,1 C 0.972
AT 22,11:1.71800,1.39808,3.35769 B 21,1 C -0.277
AT 23,11:1.82217,-0.83535,3.42226 B 21,1 C -0.277
AT 24,58:0.31243,0.14821,1.06704 B 20,1 1,1 60,1 61,1 C 0.191
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AT 27,11:0.56791,0.27044,4.91960 B 21,1 C -0.277
AT 28,5:-2.19389,1.15669,-0.52192 B 2,1 C 0.038
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AT 40,5:2.39078,4.67440,1.23903 B 12,1
AT 41,5:0.87576,3.91714,1.83904 B 12,1
AT 42,5:2.08990,2.92878,0.96033 B 12,1
AT 43,5:1.05135,6.45044,-0.04834 B 13,1
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AT 45,5:-0.47252,5.73022,0.57193 B 13,1
AT 46,5:2.74494,4.99436,-1.31789 B 14,1
AT 47,5:2.42814,3.24821,-1.57912 B 14,1
AT 48,5:1.46413,4.47697,-2.46673 B 14,1
AT 49,5:-0.02786,-3.24850,0.02846 B 15,1
AT 50,5:0.01687,-3.21215,-1.79521 B 15,1
AT 51,5:3.80022,-3.57196,-2.07104 B 17,1
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AT 54,5:2.83106,-5.60878,-0.84445 B 18,1
AT 55,5:1.31104,-5.45096,-1.78825 B 18,1
AT 56,5:1.25429,-5.48486,0.00674 B 18,1
AT 57,5:3.71379,-3.61691,0.52408 B 19,1
AT 58,5:2.13451,-3.46899,1.36761 B 19,1
AT 59,5:2.83796,-2.05161,0.52131 B 19,1
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AT 61,20:0.58702,0.68345,1.16528 B 24,1 C -0.100
AT 62,20:-1.14955,1.66442,3.12384 B 25,1 C -0.052
AT 63,20:-1.54067,1.52972,2.17341 B 25,1 C -0.052
AT 64,20:-0.98487,-1.56205,2.42249 B 26,1 C -0.052
AT 65,20:-1.38282,-1.14070,3.28097 B 26,1 C -0.052
}
{PCM CAT - 2 W(OCHCMe3)2(SO3CF3)CHtBu
NA 82
FL EINT4 UV1
AT 1,31:0.13125,0.03445,-0.01311 B 2,2 3,1 4,1 23,1 31,1 C 0.635
AT 2,2:-1.75588,0.02504,-0.05407 B 1,2 5,1 35,1 C -0.101
AT 3,35:0.42962,1.83417,0.04358 B 1,1 9,1 36,1 37,1 C -0.050
AT 4,35:0.74915,-1.67918,-0.01403 B 1,1 14,1 38,1 39,1 C -0.050
AT 5,1:-2.90031,-0.96072,-0.22455 B 2,1 6,1 7,1 8,1
AT 6,1:-4.25378,-0.21813,-0.29647 B 5,1 40,1 41,1 42,1
AT 7,1:-2.93953,-1.92675,0.97113 B 5,1 43,1 44,1 45,1
AT 8,1:-2.71544,-1.75227,-1.53338 B 5,1 46,1 47,1 48,1
AT 9,1:-0.19009,3.11909,0.09676 B 3,1 10,1 49,1 50,1 C 0.107
AT 10,1:0.85748,4.23124,0.34245 B 9,1 11,1 12,1 13,1
AT 11,1:1.58957,3.98819,1.67986 B 10,1 51,1 52,1 53,1
AT 12,1:0.12829,5.58921,0.40783 B 10,1 54,1 55,1 56,1
AT 13,1:1.88158,4.26407,-0.81088 B 10,1 57,1 58,1 59,1
AT 14,1:0.53900,-3.08940,0.07178 B 4,1 15,1 60,1 61,1 C 0.107
AT 15,1:1.86818,-3.85415,-0.14321 B 14,1 16,1 17,1 18,1
AT 16,1:2.44903,-3.53241,-1.53709 B 15,1 62,1 63,1 64,1
AT 17,1:1.58694,-5.36852,-0.05194 B 15,1 65,1 66,1 67,1
AT 18,1:2.89031,-3.46529,0.94600 B 15,1 68,1 69,1 70,1
AT 19,18:-0.47623,0.10541,3.17977 B 20,1 24,2 25,2 23,1 C 0.488
AT 20,1:0.89501,0.19564,4.34022 B 19,1 21,1 22,1 26,1 C 0.972
AT 21,11:1.67332,1.30926,4.07794 B 20,1 C -0.277
AT 22,11:1.69953,-0.92332,4.21404 B 20,1 C -0.277
AT 23,58:0.28363,0.04333,1.79778 B 19,1 1,1 71,1 72,1 C 0.191
AT 24,7:-1.26348,1.30113,3.29581 B 19,2 73,1 74,1 C -0.277
AT 25,7:-1.21691,-1.08723,3.48031 B 19,2 75,1 76,1 C -0.277
AT 26,11:0.45073,0.27025,5.64780 B 20,1 C -0.277
AT 27,18:-0.18639,0.79544,-3.13527 B 28,1 32,2 33,2 31,1 C 0.488
AT 28,1:0.48875,-0.28101,-4.40736 B 27,1 29,1 30,1 34,1 C 0.972
AT 29,11:-0.04762,-1.55127,-4.28730 B 28,1 C -0.277
AT 30,11:1.86135,-0.38609,-4.26712 B 28,1 C -0.277
AT 31,58:0.26845,0.04259,-1.82279 B 27,1 1,1 77,1 78,1 C 0.191
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AT 33,7:0.41827,2.09206,-3.26245 B 27,2 81,1 82,1 C -0.277
AT 34,11:0.21230,0.19325,-5.67670 B 28,1 C -0.277
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AT 37,20:0.69854,1.88660,0.58562 B 3,1 C -0.100
AT 38,20:0.92947,-1.72271,-0.59491 B 4,1 C -0.100
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CO FILE osb
}
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