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3Â¥2014-04-18 07:08:36
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%chk=2d-IN1A.1.95.chk %mem=12GB %nproc=8 #T GFINPUT IOP(6/7=3) M062x/6-31++G** SCRF(PCM,solvent=Dichloromethane) opt freq mechanism 0 1 C -0.86779643 4.35813774 -1.02076942 C -0.70294653 5.73781919 -1.13892915 C -1.76302445 6.51409044 -1.59714732 C -2.97687379 5.94541809 -1.96625654 C -3.11495524 4.56388038 -1.86289494 C -2.07954269 3.76815382 -1.38712525 H 0.24264354 6.19515821 -0.87154246 H -3.79388517 6.56254570 -2.32564105 H -2.21162900 2.69547902 -1.29115381 C -1.55019942 7.99427068 -1.75544545 C -4.42707189 3.94873690 -2.26274052 F -5.44606294 4.42029026 -1.51905888 F -4.42957388 2.61294858 -2.13554749 F -4.73436824 4.22536890 -3.54485961 F -2.70750610 8.67385756 -1.78189326 F -0.80711425 8.50475740 -0.75931411 F -0.90276519 8.28314109 -2.90316913 N 0.18718855 3.52322753 -0.60024574 H 0.23895323 2.62666554 -1.07019047 N 1.97410989 2.78548124 0.58155938 H 2.12111896 2.12244819 -0.17399936 C 5.79794361 5.08919722 0.82347634 C 6.84104052 4.32598333 1.35383613 C 6.58878569 3.08338933 1.94298792 C 5.27862647 2.61948842 1.99395712 C 4.23979154 3.38983670 1.46754293 C 4.48094137 4.62436848 0.87806252 H 6.01268474 6.04883702 0.36362756 H 7.85949375 4.69847491 1.29963381 H 7.40513350 2.48802788 2.34284541 H 3.66289226 5.21058109 0.46787277 C 3.35833173 1.20500357 1.87950332 H 2.63049702 0.64444864 2.47472749 C 4.73334418 1.32716431 2.55945474 H 5.36421465 0.45722476 2.35413811 H 4.60756452 1.40010908 3.64688221 C 2.91986866 2.67110495 1.67049335 H 2.43080724 3.03887757 2.57874255 O 3.47067300 0.63655575 0.57937613 H 3.64868677 -0.30817821 0.65598634 C 0.99226569 3.69710678 0.49654899 S 0.75148373 4.91295627 1.64210011 N 2.68647601 -1.08128689 -1.67558288 C 1.69734091 -1.03937134 -2.63161706 C 1.74172769 -2.17725143 -3.39243391 C 2.82247205 -2.97606525 -2.88203345 C 3.36717582 -4.22733301 -3.22452420 C 4.44240675 -4.71419114 -2.49855175 C 4.99393281 -3.97612858 -1.42806224 C 4.48016511 -2.74094970 -1.06569464 C 3.39307668 -2.25396909 -1.80327217 H 2.86509550 -0.36046208 -0.99341855 H 1.03325556 -0.18913073 -2.69039339 H 2.94887715 -4.80099469 -4.04659104 H 4.87130427 -5.67836360 -2.75333071 H 5.83629162 -4.38442643 -0.87843587 H 4.90241180 -2.17197640 -0.24311420 H 1.08495018 -2.41731499 -4.21596458 Êä³öÎļþ»¹Ã»³öÀ´ÄØ£¬¾ÍÊdzö²»À´£¬Âýѽ£¬ÎÒÔÚ½ÚµãÉÏ¿´ÁËһϣ¬»ù±¾ÉÏÄÜÁ¿Ëã³öÀ´Òª24Сʱ~È»ºóƵÂʼÆËã~Äú¸ø¿´¿´ |
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6Â¥2014-04-18 17:30:36
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