²é¿´: 416  |  »Ø¸´: 1

llhxaustin

ľ³æ (ÖøÃûдÊÖ)


[½»Á÷] ¡¾ÇóÖú¡¿×öÊÆÄÜÇúÏßɨÃèʱͣµçÁË£¬×÷ÒµÔõôÄܽÓÉÏÄØ£¿

£¬×÷ÒµÔÚ½øÐÐʱ¾ÓȻͣµçÁË£¬ÔÎËÀÁË

ÎÒ×öµÄPEÇúÏßɨÃèÊÇÓõÄÈçÏÂÃüÁ

#n b3lyp/6-31g opt(z-matrix) optcyc=200
iop(5/13=1) nosymm

dd

0 2

ÍêÈ«ÄÚ×ø±êÐÎʽ

ɨÃèµÄ±äÁ¿Îª£ºp7=94. s 180 -2. ¸ñʽ

×÷ÒµÄܲ»ÄÜ´ÓCHKÎļþ½ÓÉϰ¡£¿CPUʱ¼äÒѾ­×öÁË80¶àÌìÁË£¬.outÎļþÒ²ÓÐ1¸öG´óÁË£¬ÕæÉá²»µÃÈÓµô°¡£¬ÖØ×öµÄʱ¼äÌ«³¤ÁË£¡

лл¸÷λÐֵܽãÃ㬰ïÎÒÏë¸ö°ì·¨°É
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

» ÇÀ½ð±ÒÀ²£¡»ØÌû¾Í¿ÉÒԵõ½:

²é¿´È«²¿É¢½ðÌù

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

llhxaustin

ľ³æ (ÖøÃûдÊÖ)


ºÙºÙ£¬ºÃÏñ½â¾öÁË

ÎÒʹÓÃÁËrestartÃüÁî

.outÎļþ¿ªÊ¼ÏÔʾ;
Restoring state from the checkpoint file "a.chk".
Title:  dd
Route:  #n b3lyp/6-31g opt(z-matrix) optcyc=200 iop(5/13=1) iop(1/11=1)
Number of steps in this run= 200 maximum allowed number of steps= 228.
Search for a local minimum.
Step number 117 out of a maximum of  200 on scan point   128 out of   181

Ó¦¸ÃÊǰɣ¬¿´ÓÅ»¯³öÕâ¸ö½á¹¹µãºóÄܲ»ÄܼÌÐøÍùÏÂɨÏÂÒ»¸öµãÁË£¡
2Â¥2011-01-31 09:46:15
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ llhxaustin µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏרҵÇóµ÷¼Á +7 hanamiko 2026-03-18 7/350 2026-03-23 20:50 by baobaoye
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +4 ÄÌÓͲÝÝ®. 2026-03-22 5/250 2026-03-23 19:37 by pswait
[¿¼ÑÐ] 303Çóµ÷¼Á +4 ԪϦԪ 2026-03-20 4/200 2026-03-23 19:00 by macy2011
[¿¼ÑÐ] ¹¤¿Æ0856Çóµ÷¼Á +5 ãåÎö͡͡ 2026-03-21 5/250 2026-03-23 17:56 by º£ÉªÞ±-
[¿¼ÑÐ] 316Çóµ÷¼Á +7 ÁºÜçö© 2026-03-19 7/350 2026-03-23 16:21 by lingjue
[¿¼ÑÐ] 263Çóµ÷¼Á +6 yqdszhdap£­ 2026-03-22 9/450 2026-03-23 12:57 by yqdszhdap£­
[¿¼ÑÐ] 284Çóµ÷¼Á +6 Zhao anqi 2026-03-22 6/300 2026-03-23 09:23 by king123£¡
[¿¼ÑÐ] 317Çóµ÷¼Á +12 Éê×ÓÉêÉê 2026-03-19 18/900 2026-03-22 22:23 by luoyongfeng
[¿¼ÑÐ] ÉúÎïѧ071000 329·ÖÇóµ÷¼Á +5 ÎÒ°®ÉúÎïÉúÎﰮΠ2026-03-17 5/250 2026-03-22 16:42 by tcx007
[¿¼ÑÐ] 269ר˶Çóµ÷¼Á +6 ½ð¶÷±´ 2026-03-21 6/300 2026-03-22 14:31 by ColorlessPI
[¿¼ÑÐ] Çóµ÷¼Á +7 Auroracx 2026-03-22 7/350 2026-03-22 12:38 by ËØÑÕÇã³Ç1988
[¿¼ÑÐ] ¿¼Ñе÷¼Á +3 ºôºô£¿~+123456 2026-03-21 3/150 2026-03-21 20:04 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 299Çóµ÷¼Á +4 ijijijijλ 2026-03-21 4/200 2026-03-21 16:30 by barlinike
[¿¼ÑÐ] 268Çóµ÷¼Á +9 ¼òµ¥µã0 2026-03-17 9/450 2026-03-21 15:37 by lature00
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÄÏʦ´ó 070300£¨»¯Ñ§£©304·ÖÇóµ÷¼Á +3 0703ÎäÜ·»ÛÑ©304 2026-03-18 3/150 2026-03-21 00:48 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¬Ò»Ö¾Ô¸:ÄϾ©º½¿Õº½Ìì´óѧ´óѧ £¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ìѧ˶£¬×Ü·Ö289·Ö +4 @taotao 2026-03-19 4/200 2026-03-20 22:14 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸Î÷ÄϽ»Í¨ ר˶ ²ÄÁÏ355 ±¾¿ÆË«·Ç Çóµ÷¼Á +5 Î÷ÄϽ»Í¨×¨²Ä355 2026-03-19 5/250 2026-03-20 21:10 by JourneyLucky
[¿¼ÑÐ] Ò»Ö¾Ô¸¼ªÁÖ´óѧ²ÄÁÏѧ˶321Çóµ÷¼Á +11 Ymlll 2026-03-18 15/750 2026-03-20 19:40 by ¶¡¶¡*
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄÏÀí¹¤085701»·¾³302Çóµ÷¼ÁԺУ +3 ¿ûè÷ÎÀ¶Ó 2026-03-20 3/150 2026-03-20 19:28 by zhukairuo
[¿¼ÑÐ] 320Çóµ÷¼Á0856 +3 ²»ÏëÆðÃû×Ö112 2026-03-19 3/150 2026-03-19 22:53 by ѧԱ8dgXkO
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û