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Ground State---Hartree-Fock---Default Spin---6-31G
charge :0  spin :double

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Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 2-A.
of initial guess= 0.7500


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qzhaosdu

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2Â¥2010-04-26 10:43:18
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xijiewei

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yjcmwgk

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heyo_123(½ð±Ò+1):ллӦÖú£¡£¡ 2010-04-26 16:41
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xijiewei

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ÒýÓûØÌû:
Originally posted by yjcmwgk at 2010-04-26 11:23:55:
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shalene

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Originally posted by xijiewei at 2010-04-26 11:27:55:


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xijiewei

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ÒýÓûØÌû:
Originally posted by shalene at 2010-04-26 11:31:58:


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lidapengabc

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xijiewei(½ð±Ò+1):лл²ÎÓë
zhou2009(½ð±Ò+2): 2010-04-26 16:28
heyo_123(½ð±Ò+1): 2010-04-26 16:43
ÄãµÄ·Ö×ÓÄ£ÐÍÖÆ×÷µÄ²»ºÏÀí£¬ÒòΪ̪ݼ»¯ºÏÎïÎª×¼Æ½Ãæ¹¹ÐÍ£¬ÄãÒª°Ñ̪ݼ»·µÄ8¸öC8N¸ü¸ÄΪsp2ÔÓ»¯ÀàÐÍ£¬¾Í¿É×ö³öÆ½ÃæµÄÁË¡£ÁíÍ⣬Íê³ÉÕûÌå½á¹¹ºóÔ¤ÓÅ»¯²Ù×÷¿É²»Ö´ÐÐÖ±½Ó¼ÆËã¡£
9Â¥2010-04-26 16:17:52
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xijiewei

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[quote]Originally posted by lidapengabc at 2010-04-26 16:17:52:
ÄãµÄ·Ö×ÓÄ£ÐÍÖÆ×÷µÄ²»ºÏÀí£¬ÒòΪ̪ݼ»¯ºÏÎïÎª×¼Æ½Ãæ¹¹ÐÍ£¬ÄãÒª°Ñ̪ݼ»·µÄ8¸öC8N¸ü¸ÄΪsp2ÔÓ»¯ÀàÐÍ£¬¾Í¿É×ö³öÆ½ÃæµÄÁË¡£ÁíÍ⣬Íê³ÉÕûÌå½á¹¹ºóÔ¤ÓÅ»¯²Ù×÷¿É²»Ö´ÐÐÖ±½Ó¼ÆËã¡£ [/quote

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10Â¥2010-04-26 19:46:52
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[¿¼ÑÐ] ²ÄÁÏר˶ӢһÊý¶þ306 +6 z1z2z3879 2026-03-18 6/300 2026-03-20 08:49 by xingguangj
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