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%chk=B4H2O.chk #p opt=(cartesian,maxcyc=300) b3lyp/6-311+g(3df,2pd) iop(1/8=1) scf=xqc Title Card Required -2 1 B 2.18523200 -0.97848300 -0.47724100 B 1.45164700 1.07819000 0.60755500 B -0.51885300 1.14339200 -0.87152200 B 0.00693800 -0.80504300 0.58616700 O 0.60646700 1.75295500 -0.47302600 O 0.63115900 0.19484000 1.39058900 O -1.35054500 1.80353700 -1.81324200 O 2.50970000 0.27955900 -0.13491900 O -0.93614000 -0.08636700 -0.42986800 O -0.81403400 -1.74041300 1.38205500 O 3.14021300 -1.76410900 -1.17893800 O 0.98822500 -1.57836500 -0.21300700 H 2.70933500 -2.60603200 -1.34434000 H -2.09244200 1.22616700 -2.00096200 O 2.08329200 2.10491800 1.42878200 H -1.03175100 -1.26261900 2.18401100 H 2.52287600 2.70821900 0.82802600 O -4.41497400 0.67701500 0.47061100 H -4.10857400 -0.22100300 0.21864000 H -3.57958700 1.15449400 0.53348000 O -3.07714100 -1.65461500 -0.36402200 H -2.34087800 -1.00341700 -0.54243700 H -2.63357000 -2.09773900 0.37867200 ÕâÊÇÎÒµÄÊäÈëÎļþ |
3Â¥2011-08-15 08:49:15
4Â¥2011-08-18 20:33:03
5Â¥2012-09-10 09:50:15
6Â¥2013-01-09 16:13:48
7Â¥2013-01-09 16:44:47
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8Â¥2013-01-09 21:45:10
9Â¥2013-01-10 09:46:28
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%chk=301D2hExyz #P b3lyp/6-311++g(d,p) Field=Read Force Test 3- Pyridine+Benzene+Pyridine, 301, D2h, Field=xyz 0 1 6 0 3.878137 -1.238301 0.000151 6 0 2.496451 -1.099202 0.000160 6 0 1.932855 0.187160 -0.000007 6 0 2.834094 1.261651 -0.000168 6 0 4.204034 1.014619 -0.000162 7 0 4.736316 -0.209957 -0.000008 1 0 4.323389 -2.229214 0.000280 1 0 1.876448 -1.987267 0.000302 1 0 2.469883 2.283363 -0.000300 1 0 4.907042 1.842975 -0.000289 6 0 -3.878137 1.238302 0.000155 6 0 -2.496450 1.099202 0.000201 6 0 -1.932855 -0.187160 0.000032 6 0 -2.834095 -1.261652 -0.000155 6 0 -4.204035 -1.014618 -0.000187 7 0 -4.736316 0.209958 -0.000038 1 0 -4.323388 2.229215 0.000286 1 0 -1.876447 1.987266 0.000385 1 0 -2.469884 -2.283363 -0.000283 1 0 -4.907043 -1.842974 -0.000337 6 0 0.492923 0.457042 -0.000020 6 0 -0.492923 -0.457043 0.000048 1 0 0.234059 1.512181 -0.000112 1 0 -0.234060 -1.512182 0.000099 0.0000000000 0.0018900000 0.0018900000 0.0018900000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 ÎÒÒ²Óö¼ûÕâ¸öÎÊÌâ £¬Çó¸ßÊÖÖ¸µã |
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