Znn3bq.jpeg
ÉÇÍ·´óѧº£Ñó¿ÆÑ§½ÓÊܵ÷¼Á
²é¿´: 1759  |  »Ø¸´: 9
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

gzgzgz

Í­³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿¼ÆËãʱ¼äÇóÖú

ÎÒÊdzõѧÕߣ¬¶ÔÓÚGaussian¼ÆËãʱ¼äûÓкܺðÑÎÕ¡£Ä¿Ç°ËãµÄÌåϵ¹²ÓÐ194Ô­×Ó£¬ÓÐ2¸öMg, ¾ßÌåÊÇC80H88Mg2N12O12¡£ÏëÓÃtddft×ö¼¤·¢Ì¬ÓÅ»¯£¬Èç¹ûÈ«ÓÃ6-31G*£¬ÐèÒª1774¸ö»ùº¯Êý£¬ÔÚ8ºË²¢ÐÐmem=8GBÌõ¼þÏÂ48СʱֻËãÁËÁ½¸ö¹¹ÐÍ¡£Èç¹ûÓûìºÏ»ù×飬CNOHÓÃ3-21G*, MgÓÃ6-31G*µÄ»°£¬¼õÉÙµ½1148»ù×é¡£ÎÊÎÊÈç¹û²ÉÓúóÕßÊÇ·ñ»¹ÊÇÐèÒªºÜ³¤Ê±¼ä£¿Èç¹ûÔÙ¼ò»¯£¬¸ÃÈçºÎ×ö£¿

[ Last edited by gzgzgz on 2010-10-30 at 05:15 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

recoli

½ð³æ (ÕýʽдÊÖ)

gzgzgz(½ð±Ò+5): 2010-10-31 05:10:17
cis¼ÆËãÐèÒªÖ¸¶¨direct¹Ø¼ü×ֲŲ»»á²úÉúÁÙʱÎļþ¡£cis(direct,...)

ÓÅ»¯ÈýÏß̬ÊÇÒòΪÓÐʱºòÈýÏß̬ºÍµ¥Ïß̬µÄ¹¹Ðͽӽü¡£ËùÒÔ¿ÉÒÔ°ÑÈýÏß̬½á¹¹×÷Ϊµ¥Ïß̬½á¹¹µÄ³õʼ²Â²â¡£
10Â¥2010-10-31 04:12:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 10 ¸ö»Ø´ð

gzgzgz

Í­³æ (СÓÐÃûÆø)

¶¥Ò»Ï¡£

[ Last edited by gzgzgz on 2010-10-30 at 05:14 ]
2Â¥2010-10-26 13:23:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

recoli

½ð³æ (ÕýʽдÊÖ)

¡ï ¡ï ¡ï
gzgzgz(½ð±Ò+1):лл²ÎÓë
gzgzgz(½ð±Ò+2):лл£¬ÊÇÒ¶ÂÌËØ¡£ÎÒ²¢²»ÖªµÀtddftÓÅ»¯±ÈcisÂý£¬ÄÇÎÒÊÔÊÔÓÃcisÏÈ×öÊÔÊÔ¡£ÎÒĿǰµÄÑо¿µÄÖ»Êǵ¥Ïß̬¡£ 2010-10-30 06:18:48
zhou2009(½ð±Ò+2): 2010-10-30 08:05:16
Õâô´ó£¬ÄѵÀÄãËãµÄÊÇÒ¶ÂÌËØÂð£¬tddftÃ²ËÆÊDZȽÏÂýµÄ£¬Ñ¡ÓÃС»ù×éÓ¦¸Ã»á¿ìһЩ¡£

»òÕßÏÈÓÃCISÓÅ»¯£¬ÔÙtddftÓÅ»¯¡£ÔÙ»òÕßÓÃdftÓÅ»¯ÈýÏß̬£¬ÔÙtddftÓÅ»¯¡£
4Â¥2010-10-30 05:55:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

gzgzgz

Í­³æ (СÓÐÃûÆø)

ÓÃcisÐèÒªµÄrwfÎļþ³¬¼¶´ó¡£¡£¡£scratch·Å²»Ï£¬ÓÃtddft²»Ö¸¶¨MaxDiskµÄ»°ÓõĿռä<12GB£¬ÓÃcisÈç¹û²»Ö¸¶¨MaxDisk£¬SCF(l502)×öÍêºó½øÈël804Á¢¿Ì¹Òµô£¬ÔÚscratchÉú³ÉÁ˸ö917GBµÄrwfÎļþ£¬È»ºó¸æÖª¿Õ¼ä²»¹»ËÀµô¡£ÔÚÖ¸¶¨MaxDisk=16GBºó£¬
(Enter /home/gzgzgz/g09/l804.exe)
Closed-shell transformation, MDV=  1073741824 ITran=3 ISComp=1.
Semi-Direct transformation.
ModeAB=           4 MOrb=           272 LenV=    1051761479
LASXX=  61962553972 LTotXX= 61962553972 LenRXX=124787926828
LTotAB= 62825372856 MaxLAS= 68894510080 LenRXY=           0
NonZer=186750480800 LenScr=374965731840 LnRSAI= 68894510080
LnScr1=138329402880 LExtra=   103531555 Total= 707081103183
MaxDsk=  2147483648 SrtSym=           T ITran=            3
Transformation cannot fit in the specified MaxDisk.
Error termination via Lnk1e in /home/gzgzgz/g09/l804.exe at Fri Oct 29 17:10:31 2010.
Job cpu time:  0 days  2 hours 32 minutes 14.0 seconds.
File lengths (MBytes):  RWF= 952851 Int=      0 D2E=      0 Chk=   1696 Scr=      1
Ò²Êǿռ䲻¹»¡£
ΪºÎcisÐèÒªÈç´Ë´óµÄ¶Áд¿Õ¼ä£¿
5Â¥2010-10-30 08:58:37
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ¸´ÊÔµ÷¼Á +19 »ý¼«ÏòÉÏ£» 2026-04-10 21/1050 2026-04-15 08:25 by ²»ÎÒÀ­ÂÌ¿¨
[¿¼ÑÐ] Çóµ÷¼ÁѧУ +11 ²»»á³ÔÈâ 2026-04-13 13/650 2026-04-15 08:16 by ²»ÎÒÀ­ÂÌ¿¨
[¿¼ÑÐ] ²ÄÁÏרҵ344Çóµ÷¼Á +17 hualkop 2026-04-10 22/1100 2026-04-14 16:21 by sxdj2
[¿¼ÑÐ] ũѧ0904 312Çóµ÷¼Á +4 Say Never 2026-04-11 4/200 2026-04-14 09:10 by zs92450
[¿¼ÑÐ] 085404 298·ÖÇóµ÷¼Á +11 ºôÀ²ºôÀ²ºôºôºô 2026-04-10 12/600 2026-04-14 08:38 by wfj257
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó 085600 277 12²Ä¿Æ»ùÇóµ÷¼Á 5+5 chenny174 2026-04-10 37/1850 2026-04-14 07:39 by Abskk
[¿¼ÑÐ] »úе¹¤³Ì313·ÖÕÒ¹¤¿Æµ÷¼Á +4 ˫һÁ÷±¾¿Æ»úе 2026-04-08 4/200 2026-04-14 07:32 by Abskk
[¿¼ÑÐ] ¿¼ÑÐÇóµ÷¼Á +12 ×ÓľÄÅ 2026-04-12 13/650 2026-04-14 01:19 by Íõ¬Bè±
[¿¼ÑÐ] Çóµ÷¼Á +3 ÎÒ°®¸ßÊý¸ßÊý°®Î 2026-04-12 3/150 2026-04-14 01:00 by Íõ¬Bè±
[¿¼ÑÐ] 297¹¤¿Æ£¬Çóµ÷¼Á? +13 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-12 13/650 2026-04-13 14:12 by dingyanbo1
[¿¼ÑÐ] Ò»Ö¾Ô¸Õã´óÉúÎï325·ÖÇóµ÷¼Á +9 zysheng 2026-04-12 9/450 2026-04-12 22:31 by yuyin1233
[¿¼ÑÐ] 2±¾£¬³õÊÔ303£¬0860Çóµ÷¼Á +6 floriea 2026-04-12 8/400 2026-04-12 18:13 by zhouxiaoyu
[¿¼ÑÐ] 299Çóµ÷¼Á +8 ZVVZ13 2026-04-08 8/400 2026-04-12 00:40 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 343Çóµ÷¼Á +9 Íõ¹ú˧ 2026-04-10 9/450 2026-04-11 20:31 by dongdian1
[¿¼ÑÐ] Çóµ÷¼Á +11 ôæôæÒ»ÊéÉú 2026-04-09 11/550 2026-04-11 19:57 by ÄæË®³Ë·ç
[¿¼ÑÐ] 284Çóµ÷¼Á +12 archer.. 2026-04-10 13/650 2026-04-11 08:44 by zhq0425
[¿¼ÑÐ] 368Çóµ÷¼Á +3 17385968172 2026-04-10 3/150 2026-04-10 20:12 by µç×Ӱµ±ë
[¿¼ÑÐ] 085800 ÄÜÔ´¶¯Á¦Çóµ÷¼Á +6 °¢biu°¡°¡°¡°¡°¡ 2026-04-10 6/300 2026-04-10 15:03 by hemengdong
[¿¼ÑÐ] Çൺ¿Æ¼¼´óѧ²ÄÁÏѧԺ£¬»·¾³Ñ§Ôºµ÷¼Á²¹Â¼4ÔÂ10ÈÕÒÔǰ¶¼¿ÉÒÔ +3 1Çà¿Æ´ó¡£ 2026-04-09 5/250 2026-04-10 09:58 by ôæôæÒ»ÊéÉú
[¿¼ÑÐ] Çóµ÷¼Á£¬ÏÖÔÚ»¹ÄÜÌîµÄ +3 Éϰ¶Ð¡Ó¨¼ÓÓÍ 2026-04-08 3/150 2026-04-08 14:30 by zhq0425
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û