Znn3bq.jpeg
²é¿´: 860  |  »Ø¸´: 4

Phony-Silvia

гæ (СÓÐÃûÆø)

[ÇóÖú] Gaussian ¼ÆËã³ö´í ÇóÖú£¡ ÒÑÓÐ2È˲ÎÓë

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Optmz1 allocation failure:  iend,mxcore=  13445224   6291456
Error termination via Lnk1e in l103.exe at Fri May 08 10:11:44 2015.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=      7 Int=      0 D2E=      0 Chk=      1 Scr=      1






ÒÔÉÏÊdzö´íÐÅÏ¢£¬ÇóÎÊÕâÊÇʲôÒâ˼£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

С·¶·¶1989

ľ³æ (ÖøÃûдÊÖ)

ÄãÌù³öÊäÈëÎļþ¿´¿´£¿ÊDz»ÊÇ×îºóµÄÊäÈëûÓпոñ£¬ÐèÒª¶à¿Õ½é¸ö¿Õ¸ñ£¿²ÂµÄ
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
2Â¥2015-05-08 11:43:05
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Phony-Silvia

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by С·¶·¶1989 at 2015-05-08 11:43:05
ÄãÌù³öÊäÈëÎļþ¿´¿´£¿ÊDz»ÊÇ×îºóµÄÊäÈëûÓпոñ£¬ÐèÒª¶à¿Õ½é¸ö¿Õ¸ñ£¿²ÂµÄ

%chk=1.chk
%Mem=48MB
#p RHF/STO-3G
SCF=(MaxCycle=1000,Tight)
OPT=(Redundant,MaxCycle=1000,MaxStep=29,VeryTight)
GEOM(PrintInputOrient)
Density

1 Geometry Optimization

0 1
Ni 0.247800 0.223019 0.249037
Ni -3.717437 -1.785708 -5.656961
Ni -1.761519 -3.729641 -5.645825
Ni 0.192417 -1.785663 -5.657093
Ni -1.762788 0.149759 -5.698651
Ni -3.716949 -5.663207 -1.763116
Ni -1.763763 -5.663276 -3.715910
Ni 0.189061 -5.666292 -1.765895
Ni -5.646646 -3.729383 -1.761579
Ni -5.657284 -1.785593 -3.717539
Ni -3.762617 -3.773385 -3.762239
Ni -3.763462 -1.753782 -1.761578
Ni -1.763553 -3.774038 -1.762730
Ni -1.761858 -1.753873 -3.762709
Ni 0.242050 -3.769882 -3.756909
Ni 0.239494 -1.753620 -1.760760
Ni 2.123072 -3.727944 -1.756743
Ni 2.132274 -1.782091 -3.719722
Ni -5.699320 0.149991 -1.763014
Ni -3.776549 0.221582 -3.776288
Ni -3.816977 2.098321 -1.761515
Ni -1.762944 0.363851 -1.762155
Ni -1.761643 2.098088 -3.816335
Ni 0.253235 0.221780 -3.777355
Ni 0.294560 2.097994 -1.761921
Ni 2.176320 0.148013 -1.758906
Ni -1.767294 -5.666291 0.189913
Ni -5.658338 -1.785383 0.192291
Ni -3.758247 -3.769734 0.242424
Ni -3.721459 -1.781913 2.132558
Ni -1.758663 -3.727826 2.123918
Ni -1.762058 -1.753556 0.240297
Ni 0.232080 -3.780538 0.233568
Ni 0.198959 -1.784751 2.130780
Ni 2.129412 -1.784815 0.200731
Ni -3.778617 0.222053 0.253489
Ni -1.760691 0.148114 2.176950
Ni -1.763028 2.098053 0.295204
Si -1.761396 3.566571 -1.760804



Õâ¸öÊÇÊäÈëÎļþÂð£¿
3Â¥2015-05-08 19:23:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

С·¶·¶1989

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÒýÓûØÌû:
3Â¥: Originally posted by Phony-Silvia at 2015-05-08 19:23:25
%chk=1.chk
%Mem=48MB
#p RHF/STO-3G
SCF=(MaxCycle=1000,Tight)
OPT=(Redundant,MaxCycle=1000,MaxStep=29,VeryTight)
GEOM(PrintInputOrient)
Density

1 Geometry Optimization

0 1
Ni 0.2478 ...

ÒѲâÊÔ£¬Ã»ÎÊÌ⣬ÊDz»ÊÇÄãµÄÃüÁîÐÐдµÄ²»ÔÚÒ»ÐУ¬¾ÍÊÇ»»ÐеÄʱºò£¬×îºÃºÍÎÒÎļþÖÐÄÇÑùд

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : 1.gjf
  • 2015-05-08 21:04:01, 1.4 K
It doesn't matter how slow you are, as long as you're determined to get there, you'll get there.
4Â¥2015-05-08 21:04:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yangxing0827

Òø³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

Äã¼Ó¸ö¹Ø¼ü´Ê£¬opt=catersian¡£
Õâ¸ö¼ÆËãÊÇ˵Óõѿ¨¶û×ø±ê¼ÆËã¡£
×ÔÐÅ£¬Àí½â
5Â¥2015-05-12 09:29:23
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ Phony-Silvia µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 279Çóµ÷¼Á +9 ÕÅ·¬ÇѲ»³´µ° 2026-04-11 9/450 2026-04-12 22:22 by paopaotu326
[¿¼ÑÐ] һ־Ը˫·Ç085400µç×ÓÐÅÏ¢344 Çóµ÷¼Á£¬¶Ô²ÄÁϺͻ¯Ñ§·½ÏòÒ²¸ÐÐËȤ +11 ÎÞÇéµÄСÑò 2026-04-09 12/600 2026-04-12 17:41 by 686666
[¿¼ÑÐ] 086000µ÷¼Á +6 Ê®Æßsa 2026-04-07 6/300 2026-04-12 11:05 by ´óÁ¦Ë®ÊÖÁ¦´óÎÞÇ
[¿¼ÑÐ] 085410 273Çóµ÷¼Á +10 X1999 2026-04-09 10/500 2026-04-12 09:24 by ÄæË®³Ë·ç
[¿¼ÑÐ] 332Çóµ÷¼Á +14 ½¶½¶123 2026-04-10 14/700 2026-04-12 00:27 by À¶ÔÆË¼Óê
[¿¼ÑÐ] ҩѧר˶µ÷¼Á +8 ? һ·Éú?»¨? 2026-04-10 10/500 2026-04-11 21:21 by zhouxiaoyu
[¿¼ÑÐ] µ÷¼Á +6 ÇàµÆ²»¸º 2026-04-09 6/300 2026-04-11 20:35 by dongdian1
[¿¼ÑÐ] 352 Çóµ÷¼Á +6 yzion 2026-04-11 8/400 2026-04-11 16:24 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] »úеר˶270Çóµ÷¼Á£¬½ÓÊÜ¿çרҵ +12 ÀÏʦ¿´¿´ÎÒ°Éaba 2026-04-09 14/700 2026-04-11 10:21 by laoshidan
[¿¼ÑÐ] 297Çóµ÷¼Á +9 Kwgyz 2026-04-09 9/450 2026-04-11 10:09 by zhq0425
[¿¼ÑÐ] 342µç×ÓÐÅϢר˶Çóµ÷¼Á +9 ÄãÈÃÎÒÔõôÀóÖ¦ 2026-04-10 10/500 2026-04-11 08:33 by zhq0425
[¿¼ÑÐ] 297Çóµ÷¼Á +27 GENJIOW 2026-04-07 30/1500 2026-04-09 23:20 by wolf97
[¿¼ÑÐ] ²ÄÁÏר˶µ÷¼Á +16 ¹þ¹þ¹þºðºðºð¹þ 2026-04-07 17/850 2026-04-09 21:16 by wutongshun
[¿¼ÑÐ] 278Çóµ÷¼Á +27 ·¶æÃÄÈ 2026-04-07 31/1550 2026-04-09 20:49 by zhouxiaoyu
[¿¼ÑÐ] 070300»¯Ñ§ Çóµ÷¼Á +13 73372112 2026-04-08 13/650 2026-04-09 20:22 by maddjdld
[¿¼ÑÐ] Çóµ÷¼Á +11 wwwwabcde 2026-04-07 11/550 2026-04-07 23:16 by JourneyLucky
[¿¼ÑÐ] ¼ÆËã»ú11408 287 Çóµ÷¼Á +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[¿¼ÑÐ] »úеµ÷¼Á +3 zzzbcb 2026-04-07 3/150 2026-04-07 22:19 by hemengdong
[¿¼ÑÐ] 331Çóµ÷¼Á +5 ÕÅÔªÒ» 2026-04-07 6/300 2026-04-07 22:13 by hemengdong
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 09:25 by СºÚ²»ÅÂÄÑ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û