| 查看: 1068 | 回复: 2 | ||
[求助]
Error termination via Lnk1e in C:\G09W\l510.exe
|
| Error termination via Lnk1e in C:\G09W\l510.exe |
回复此楼» 猜你喜欢
如何掌握一门外语？
已经有25人回复
-
国家级人才团体课题组招收2026届博士
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有198人回复
-
气相色谱点不着火
已经有4人回复
-
化工安全有关的复习提纲
已经有0人回复
-
国家级人才课题组招收2026年入学博士
已经有2人回复
-
散金
已经有88人回复
-
浙江师范大学国家杰青杨启华教授团队招收2026年博士研究生
已经有34人回复
-
南通大学电气与自动化学院2026年优秀博士招聘公告
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 请问一下，做误差线用的是std. deviation还是std.error？谢谢
已经有6人回复
- 急求教：p4vasp 打开xml文件时 提示 error reading property NAME
已经有14人回复
- 外导说I am quite please to have you in our team，但不给我发邀请信
已经有18人回复
- 读取data文件时候出现如下错误：Error: Error: in read_thread_svar!
已经有11人回复
- Error termination in NtrErr: NtrErr Called from FileIO.错误
已经有6人回复
- 强烈求助Error termination request processed by link 9999错误
已经有17人回复
- 误差条（error bar）是样本标准差还是置信区间
已经有2人回复
- 笔记本开机出现 A disk read error occurred.Press ctrl+alt+del to restart.
已经有12人回复
- 【求助】gaussian03 error2070
已经有10人回复
- 【求助】Error termination request processed by link 9999是什么错误？程序在下面
已经有13人回复
- 【求助】Error termination via Lnk1e in C:\G09W\l301.exe
已经有6人回复
- 【请教】结构精修两个错误的解决方法 Maximum Shift/Error
已经有4人回复
ZZU2011
木虫 (正式写手)
- 应助: 35 (小学生)
- 金币: 3148.6
- 散金: 1327
- 红花: 9
- 帖子: 466
- 在线: 111.3小时
- 虫号: 1681807
- 注册: 2012-03-11
- 专业: 理论和计算化学
2楼2012-09-04 08:55:26
|
ITN=766 MaxIt=*** E= -362.6814046340 DE=-1.43D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.4808396972614504 ITN=767 MaxIt=*** E= -362.6797288997 DE= 1.68D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.2873909588181796 ITN=768 MaxIt=*** E= -362.6796167196 DE= 1.12D-04 Acc= 1.00D-05 Lan= 0 ITN=769 MaxIt=*** E= -362.6818474151 DE=-2.23D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.2003499169558387 ITN=770 MaxIt=*** E= -362.6627995212 DE= 1.90D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2005979552379889 ITN=771 MaxIt=*** E= -362.6752011452 DE=-1.24D-02 Acc= 1.00D-05 Lan= 0 ITN=772 MaxIt=*** E= -362.6833417835 DE=-8.14D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.7435302516027450 ITN=773 MaxIt=*** E= -362.6686940410 DE= 1.46D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.5988971987360688 ITN=774 MaxIt=*** E= -362.6770117360 DE=-8.32D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1143623768168400 ITN=775 MaxIt=*** E= -362.6744563942 DE= 2.56D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.6278304369217134 ITN=776 MaxIt=*** E= -362.6795649502 DE=-5.11D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.2214137660834812 ITN=777 MaxIt=*** E= -362.6716891384 DE= 7.88D-03 Acc= 1.00D-05 Lan= 0 ITN=778 MaxIt=*** E= -362.6815567069 DE=-9.87D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.2171843461234299 ITN=779 MaxIt=*** E= -362.6559938851 DE= 2.56D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.6436057870282738 ITN=780 MaxIt=*** E= -362.6705172519 DE=-1.45D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.2681740501038808 ITN=781 MaxIt=*** E= -362.6762969728 DE=-5.78D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.5023137392480815 ITN=782 MaxIt=*** E= -362.6823154537 DE=-6.02D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.2390835134041293 ITN=783 MaxIt=*** E= -362.6772507704 DE= 5.06D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.4033941551979723 ITN=784 MaxIt=*** E= -362.6850840031 DE=-7.83D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 8.7423716072492844E-002 ITN=785 MaxIt=*** E= -362.6834536209 DE= 1.63D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2979740600954912 ITN=786 MaxIt=*** E= -362.6852989502 DE=-1.85D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1560387528888263 ITN=787 MaxIt=*** E= -362.6849174465 DE= 3.82D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 8.0887183754009787E-002 ITN=788 MaxIt=*** E= -362.6855826750 DE=-6.65D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.6364820408461116 ITN=789 MaxIt=*** E= -362.6865836778 DE=-1.00D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2475904744243465 ITN=790 MaxIt=*** E= -362.6771207644 DE= 9.46D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.8026697673174762 ITN=791 MaxIt=*** E= -362.6858372791 DE=-8.72D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 3.6916762205341354E-002 ITN=792 MaxIt=*** E= -362.6730136892 DE= 1.28D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.1442186703321212 ITN=793 MaxIt=*** E= -362.6747967955 DE=-1.78D-03 Acc= 1.00D-05 Lan= 0 ITN=794 MaxIt=*** E= -362.6807572224 DE=-5.96D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 8.4657348617363085E-002 ITN=795 MaxIt=*** E= -362.6664081885 DE= 1.43D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1596884711004880 ITN=796 MaxIt=*** E= -362.6715400600 DE=-5.13D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.6527112785680631 ITN=797 MaxIt=*** E= -362.6804505211 DE=-8.91D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2834683983956708 ITN=798 MaxIt=*** E= -362.6657055574 DE= 1.47D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1062666972332584 ITN=799 MaxIt=*** E= -362.6773829630 DE=-1.17D-02 Acc= 1.00D-05 Lan= 0 ITN=800 MaxIt=*** E= -362.6819363576 DE=-4.55D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 4.6202734116717867E-002 ITN=801 MaxIt=*** E= -362.6565596760 DE= 2.54D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.1865423204605501 ITN=802 MaxIt=*** E= -362.6606197951 DE=-4.06D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.6172208527079681 ITN=803 MaxIt=*** E= -362.6728551682 DE=-1.22D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1627739666219208 ITN=804 MaxIt=*** E= -362.6702788805 DE= 2.58D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.3100035653499196 ITN=805 MaxIt=*** E= -362.6778102981 DE=-7.53D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2402049595234864 ITN=806 MaxIt=*** E= -362.6803401556 DE=-2.53D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.4446171952214991 ITN=807 MaxIt=*** E= -362.6827257411 DE=-2.39D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 5.9654630664159769E-002 ITN=808 MaxIt=*** E= -362.6758908710 DE= 6.83D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1988501658846228 ITN=809 MaxIt=*** E= -362.6786780419 DE=-2.79D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.4119543612869525 ITN=810 MaxIt=*** E= -362.6846938137 DE=-6.02D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1621603175654837 ITN=811 MaxIt=*** E= -362.6808708582 DE= 3.82D-03 Acc= 1.00D-05 Lan= 0 ITN=812 MaxIt=*** E= -362.6864455127 DE=-5.57D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.5181809693187858 ITN=813 MaxIt=*** E= -362.6707426408 DE= 1.57D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2424269568817612 ITN=814 MaxIt=*** E= -362.6819946534 DE=-1.13D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.4108091978016812 ITN=815 MaxIt=*** E= -362.6812824863 DE= 7.12D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2447648129910629 ITN=816 MaxIt=*** E= -362.6782511220 DE= 3.03D-03 Acc= 1.00D-05 Lan= 0 ITN=817 MaxIt=*** E= -362.6850932898 DE=-6.84D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1301024898821656 ITN=818 MaxIt=*** E= -362.6755078823 DE= 9.59D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.4236115782392937 ITN=819 MaxIt=*** E= -362.6811173439 DE=-5.61D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 3.0776656613804472E-002 ITN=820 MaxIt=*** E= -362.6797640458 DE= 1.35D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2926195913585881 ITN=821 MaxIt=*** E= -362.6811329741 DE=-1.37D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.7166554953296705 ITN=822 MaxIt=*** E= -362.6812568867 DE=-1.24D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 6.6938077733781173E-002 ITN=823 MaxIt=*** E= -362.6733634321 DE= 7.89D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 8.5483962590193099E-002 ITN=824 MaxIt=*** E= -362.6768503790 DE=-3.49D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1403697554340198 ITN=825 MaxIt=*** E= -362.6807853931 DE=-3.94D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.7560485387702579 ITN=826 MaxIt=*** E= -362.6847468982 DE=-3.96D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.6884413921034077 ITN=827 MaxIt=*** E= -362.6805027233 DE= 4.24D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2837021770052978 ITN=828 MaxIt=*** E= -362.6701812671 DE= 1.03D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2126121124708056 ITN=829 MaxIt=*** E= -362.6817108645 DE=-1.15D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.4689982866182388 ITN=830 MaxIt=*** E= -362.6838182543 DE=-2.11D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1079334652818474 ITN=831 MaxIt=*** E= -362.6771129872 DE= 6.71D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3517635140222809 ITN=832 MaxIt=*** E= -362.6822515619 DE=-5.14D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.1145756510643009 ITN=833 MaxIt=*** E= -362.6789632572 DE= 3.29D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 9.5643648637013245E-002 ITN=834 MaxIt=*** E= -362.6836382472 DE=-4.67D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1765170510410613 ITN=835 MaxIt=*** E= -362.6862608345 DE=-2.62D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.5612804508512249 ITN=836 MaxIt=*** E= -362.6863957781 DE=-1.35D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 9.1376497697708642E-002 ITN=837 MaxIt=*** E= -362.6732516394 DE= 1.31D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.9574079698115983 ITN=838 MaxIt=*** E= -362.6785446186 DE=-5.29D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1882751663482211 ITN=839 MaxIt=*** E= -362.6547360350 DE= 2.38D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.7904314150846028 ITN=840 MaxIt=*** E= -362.6657708055 DE=-1.10D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.2547048024859404 ITN=841 MaxIt=*** E= -362.6744189984 DE=-8.65D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1253739988913650 ITN=842 MaxIt=*** E= -362.6812812264 DE=-6.86D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 3.2481622546366620E-002 ITN=843 MaxIt=*** E= -362.6825793041 DE=-1.30D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.6519468815646047 ITN=844 MaxIt=*** E= -362.6834096005 DE=-8.30D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.1303295873998014 ITN=845 MaxIt=*** E= -362.6761523844 DE= 7.26D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 4.7590117486600809E-002 ITN=846 MaxIt=*** E= -362.6818922313 DE=-5.74D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 4.6067762192814055E-002 ITN=847 MaxIt=*** E= -362.6835992442 DE=-1.71D-03 Acc= 1.00D-05 Lan= 0 ITN=848 MaxIt=*** E= -362.6848797038 DE=-1.28D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1791684408344208 ITN=849 MaxIt=*** E= -362.6699055209 DE= 1.50D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.9958636787522958 ITN=850 MaxIt=*** E= -362.6770841603 DE=-7.18D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1593076190632058 ITN=851 MaxIt=*** E= -362.6620664539 DE= 1.50D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.5520043758612702 ITN=852 MaxIt=*** E= -362.6710807974 DE=-9.01D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 3.8662361702855520E-003 ITN=853 MaxIt=*** E= -362.6754186454 DE=-4.34D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2775431280357328 ITN=854 MaxIt=*** E= -362.6756217180 DE=-2.03D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2300933097895521 ITN=855 MaxIt=*** E= -362.6820014117 DE=-6.38D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1768294275474310 ITN=856 MaxIt=*** E= -362.6816804387 DE= 3.21D-04 Acc= 1.00D-05 Lan= 0 ITN=857 MaxIt=*** E= -362.6835504185 DE=-1.87D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1999048987498683 ITN=858 MaxIt=*** E= -362.6579372975 DE= 2.56D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.7076714084833351 ITN=859 MaxIt=*** E= -362.6708181144 DE=-1.29D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1450388298910134 ITN=860 MaxIt=*** E= -362.6732045712 DE=-2.39D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1535096580190445 ITN=861 MaxIt=*** E= -362.6801110509 DE=-6.91D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.3593861764445828 ITN=862 MaxIt=*** E= -362.6825488659 DE=-2.44D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.3876443566817168 ITN=863 MaxIt=*** E= -362.6792675340 DE= 3.28D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.3108743657673004 ITN=864 MaxIt=*** E= -362.6791925010 DE= 7.50D-05 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.5596920581272322 ITN=865 MaxIt=*** E= -362.6827653647 DE=-3.57D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1166632658059091 ITN=866 MaxIt=*** E= -362.6744342167 DE= 8.33D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2367168301760814 ITN=867 MaxIt=*** E= -362.6802529845 DE=-5.82D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1544849535325587 ITN=868 MaxIt=*** E= -362.6829491894 DE=-2.70D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2285128748918523 ITN=869 MaxIt=*** E= -362.6846526749 DE=-1.70D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.2616944527912092 ITN=870 MaxIt=*** E= -362.6819726540 DE= 2.68D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.3480845489834272 ITN=871 MaxIt=*** E= -362.6823726796 DE=-4.00D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1541853553296941 ITN=872 MaxIt=*** E= -362.6787637327 DE= 3.61D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3954869372788119 ITN=873 MaxIt=*** E= -362.6847469500 DE=-5.98D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.3143876606511601 ITN=874 MaxIt=*** E= -362.6778121035 DE= 6.93D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1461334029753842 ITN=875 MaxIt=*** E= -362.6851033641 DE=-7.29D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2173068804405432 ITN=876 MaxIt=*** E= -362.6845682463 DE= 5.35D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.6701419365590959 ITN=877 MaxIt=*** E= -362.6833801842 DE= 1.19D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 3.3768365700631041E-002 ITN=878 MaxIt=*** E= -362.6705476941 DE= 1.28D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1235831791420787 ITN=879 MaxIt=*** E= -362.6726395138 DE=-2.09D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 5.7022566192151312E-002 ITN=880 MaxIt=*** E= -362.6790943544 DE=-6.45D-03 Acc= 1.00D-05 Lan= 0 ITN=881 MaxIt=*** E= -362.6814414230 DE=-2.35D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 6.7207044762861906E-002 ITN=882 MaxIt=*** E= -362.6492984783 DE= 3.21D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.1559152183029184 ITN=883 MaxIt=*** E= -362.6550674030 DE=-5.77D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1629265401477980 ITN=884 MaxIt=*** E= -362.6669908194 DE=-1.19D-02 Acc= 1.00D-05 Lan= 0 ITN=885 MaxIt=*** E= -362.6757443170 DE=-8.75D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 9.9115518509710704E-002 ITN=886 MaxIt=*** E= -362.6591360130 DE= 1.66D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.4258073026977416 ITN=887 MaxIt=*** E= -362.6665030150 DE=-7.37D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.4492323201291432 ITN=888 MaxIt=*** E= -362.6798550905 DE=-1.34D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.7339195811516639 ITN=889 MaxIt=*** E= -362.6775212270 DE= 2.33D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 2.4466222336666576E-002 ITN=890 MaxIt=*** E= -362.6687625745 DE= 8.76D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.4471835004714942 ITN=891 MaxIt=*** E= -362.6704124514 DE=-1.65D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 3.9965464787262740E-002 ITN=892 MaxIt=*** E= -362.6789819405 DE=-8.57D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.1970271518110107 ITN=893 MaxIt=*** E= -362.6804308187 DE=-1.45D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.7261376333762879 ITN=894 MaxIt=*** E= -362.6836341105 DE=-3.20D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.1837977318698733 ITN=895 MaxIt=*** E= -362.6755337996 DE= 8.10D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.9122105606120986 ITN=896 MaxIt=*** E= -362.6832123164 DE=-7.68D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.3940113257563905 ITN=897 MaxIt=*** E= -362.6591248572 DE= 2.41D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.4360933166006695 ITN=898 MaxIt=*** E= -362.6774147922 DE=-1.83D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 8.8375352679005564E-002 ITN=899 MaxIt=*** E= -362.6801513766 DE=-2.74D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.7498256342864471 ITN=900 MaxIt=*** E= -362.6823439851 DE=-2.19D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.2356436867515628 ITN=901 MaxIt=*** E= -362.6711037361 DE= 1.12D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.6839721680212305 ITN=902 MaxIt=*** E= -362.6826419102 DE=-1.15D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2065995863370315 ITN=903 MaxIt=*** E= -362.6678304039 DE= 1.48D-02 Acc= 1.00D-05 Lan= 0 ITN=904 MaxIt=*** E= -362.6787392826 DE=-1.09D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.1090414913940667 ITN=905 MaxIt=*** E= -362.6555636822 DE= 2.32D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 2.9601805238819008E-002 ITN=906 MaxIt=*** E= -362.6637991193 DE=-8.24D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.4432213998289075 ITN=907 MaxIt=*** E= -362.6658715706 DE=-2.07D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.3031073748360820 ITN=908 MaxIt=*** E= -362.6809800823 DE=-1.51D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.5256352742219761 ITN=909 MaxIt=*** E= -362.6810249512 DE=-4.49D-05 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3199620574390394 ITN=910 MaxIt=*** E= -362.6744934813 DE= 6.53D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.3789333334087942 ITN=911 MaxIt=*** E= -362.6840409069 DE=-9.55D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1380122547434760 ITN=912 MaxIt=*** E= -362.6828349366 DE= 1.21D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2271570258469937 ITN=913 MaxIt=*** E= -362.6849414362 DE=-2.11D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.4225722920680340 ITN=914 MaxIt=*** E= -362.6812018443 DE= 3.74D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 5.9931664902864383E-002 ITN=915 MaxIt=*** E= -362.6792859586 DE= 1.92D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.7589470301316236 ITN=916 MaxIt=*** E= -362.6816900947 DE=-2.40D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.4005213224262927 ITN=917 MaxIt=*** E= -362.6651037648 DE= 1.66D-02 Acc= 1.00D-05 Lan= 0 ITN=918 MaxIt=*** E= -362.6804450726 DE=-1.53D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.1151208497105015 ITN=919 MaxIt=*** E= -362.6617657633 DE= 1.87D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 5.4386240946644897E-002 ITN=920 MaxIt=*** E= -362.6693586838 DE=-7.59D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1078468251415932 ITN=921 MaxIt=*** E= -362.6727570797 DE=-3.40D-03 Acc= 1.00D-05 Lan= 0 ITN=922 MaxIt=*** E= -362.6786090211 DE=-5.85D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 7.8326014765405155E-002 ITN=923 MaxIt=*** E= -362.6509814656 DE= 2.76D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.5518642211088026 ITN=924 MaxIt=*** E= -362.6570319808 DE=-6.05D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.5070098565904918 ITN=925 MaxIt=*** E= -362.6807169869 DE=-2.37D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.3474190372943364 ITN=926 MaxIt=*** E= -362.6831171543 DE=-2.40D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3032325012027497 ITN=927 MaxIt=*** E= -362.6789888003 DE= 4.13D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 8.5529972313397387E-002 ITN=928 MaxIt=*** E= -362.6834894506 DE=-4.50D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.6988214173520333 ITN=929 MaxIt=*** E= -362.6851562368 DE=-1.67D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1406887542995245 ITN=930 MaxIt=*** E= -362.6813687221 DE= 3.79D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.6711875322674189 ITN=931 MaxIt=*** E= -362.6849716083 DE=-3.60D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.5330200276520665 ITN=932 MaxIt=*** E= -362.6825950792 DE= 2.38D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 3.5880440687849756E-002 ITN=933 MaxIt=*** E= -362.6802665264 DE= 2.33D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 4.2318010992804161E-002 ITN=934 MaxIt=*** E= -362.6818041836 DE=-1.54D-03 Acc= 1.00D-05 Lan= 0 ITN=935 MaxIt=*** E= -362.6835200123 DE=-1.72D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.2625774484724044 ITN=936 MaxIt=*** E= -362.6516877175 DE= 3.18D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.5116928508668173 ITN=937 MaxIt=*** E= -362.6684656798 DE=-1.68D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 6.9333961140941522E-002 ITN=938 MaxIt=*** E= -362.6814075176 DE=-1.29D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.7378384591245327 ITN=939 MaxIt=*** E= -362.6830133543 DE=-1.61D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.3143340794014405 ITN=940 MaxIt=*** E= -362.6797744567 DE= 3.24D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3627755095306404 ITN=941 MaxIt=*** E= -362.6819674513 DE=-2.19D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 6.4632393824663709E-002 ITN=942 MaxIt=*** E= -362.6795272327 DE= 2.44D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.9561534301491050 ITN=943 MaxIt=*** E= -362.6820577487 DE=-2.53D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 9.4132820694129898E-002 ITN=944 MaxIt=*** E= -362.6592333612 DE= 2.28D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.6771696314152012 ITN=945 MaxIt=*** E= -362.6667838242 DE=-7.55D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 5.6422907390404099E-003 ITN=946 MaxIt=*** E= -362.6735311939 DE=-6.75D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.3540048907484378 ITN=947 MaxIt=*** E= -362.6738430310 DE=-3.12D-04 Acc= 1.00D-05 Lan= 0 ITN=948 MaxIt=*** E= -362.6811767537 DE=-7.33D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3840874228848544 ITN=949 MaxIt=*** E= -362.6644561989 DE= 1.67D-02 Acc= 1.00D-05 Lan= 0 ITN=950 MaxIt=*** E= -362.6801720160 DE=-1.57D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 3.2057906853972938E-002 ITN=951 MaxIt=*** E= -362.6544514990 DE= 2.57D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.5910323760286953 ITN=952 MaxIt=*** E= -362.6573885713 DE=-2.94D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1500168870104998 ITN=953 MaxIt=*** E= -362.6784980981 DE=-2.11D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.4069607190154677 ITN=954 MaxIt=*** E= -362.6808787909 DE=-2.38D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.2755828410266850 ITN=955 MaxIt=*** E= -362.6768203290 DE= 4.06D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.4534457413829005 ITN=956 MaxIt=*** E= -362.6824198323 DE=-5.60D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 4.1122523761223800E-002 ITN=957 MaxIt=*** E= -362.6716844090 DE= 1.07D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.6220237242738425 ITN=958 MaxIt=*** E= -362.6740382062 DE=-2.35D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.2213316969431008 ITN=959 MaxIt=*** E= -362.6743909578 DE=-3.53D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.4044583166384396 ITN=960 MaxIt=*** E= -362.6830173273 DE=-8.63D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.3182248419560390 ITN=961 MaxIt=*** E= -362.6791566398 DE= 3.86D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 5.5181696357735569E-003 ITN=962 MaxIt=*** E= -362.6837287025 DE=-4.57D-03 Acc= 1.00D-05 Lan= 0 ITN=963 MaxIt=*** E= -362.6839297937 DE=-2.01D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1352937670819841 ITN=964 MaxIt=*** E= -362.6523085526 DE= 3.16D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2959502630794791 ITN=965 MaxIt=*** E= -362.6634951265 DE=-1.12D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 0.6602152624089200 ITN=966 MaxIt=*** E= -362.6789686240 DE=-1.55D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 30 Step scaled by 1.7679729979273803E-002 ITN=967 MaxIt=*** E= -362.6736863729 DE= 5.28D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2153900953568220 ITN=968 MaxIt=*** E= -362.6746927931 DE=-1.01D-03 Acc= 1.00D-05 Lan= 0 ITN=969 MaxIt=*** E= -362.6834777606 DE=-8.78D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.4642233359775184 ITN=970 MaxIt=*** E= -362.6640247605 DE= 1.95D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 5.2481896704983724E-002 ITN=971 MaxIt=*** E= -362.6834166497 DE=-1.94D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1950368935247270 ITN=972 MaxIt=*** E= -362.6840870080 DE=-6.70D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1849974158879441 ITN=973 MaxIt=*** E= -362.6809429480 DE= 3.14D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 2.3285009462569724E-002 ITN=974 MaxIt=*** E= -362.6846405544 DE=-3.70D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.3657617168850212 ITN=975 MaxIt=*** E= -362.6851399775 DE=-4.99D-04 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3075869413979969 ITN=976 MaxIt=*** E= -362.6802842194 DE= 4.86D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.5404421149403171 ITN=977 MaxIt=*** E= -362.6820856425 DE=-1.80D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 8.8691821942582891E-002 ITN=978 MaxIt=*** E= -362.6731642983 DE= 8.92D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.7668085535019593 ITN=979 MaxIt=*** E= -362.6775930706 DE=-4.43D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.2810976867241546 ITN=980 MaxIt=*** E= -362.6681039323 DE= 9.49D-03 Acc= 1.00D-05 Lan= 0 ITN=981 MaxIt=*** E= -362.6804120350 DE=-1.23D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 2.6488545474317497E-002 ITN=982 MaxIt=*** E= -362.6565636827 DE= 2.38D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.4455072969819103 ITN=983 MaxIt=*** E= -362.6587149931 DE=-2.15D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.4994364186370911 ITN=984 MaxIt=*** E= -362.6815879701 DE=-2.29D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.1863952727926958 ITN=985 MaxIt=*** E= -362.6758885877 DE= 5.70D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 0.4194595191596627 ITN=986 MaxIt=*** E= -362.6835762841 DE=-7.69D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 30 29 Step scaled by 2.7942906843809814E-002 ITN=987 MaxIt=*** E= -362.6747811811 DE= 8.80D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.2725568268623789 ITN=988 MaxIt=*** E= -362.6762257313 DE=-1.44D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.5782631344991795 ITN=989 MaxIt=*** E= -362.6849294122 DE=-8.70D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 0.8504831087247740 ITN=990 MaxIt=*** E= -362.6710229464 DE= 1.39D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 30 Step scaled by 7.7409997877262299E-002 ITN=991 MaxIt=*** E= -362.6727517941 DE=-1.73D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1412571681052166 ITN=992 MaxIt=*** E= -362.6760709262 DE=-3.32D-03 Acc= 1.00D-05 Lan= 0 ITN=993 MaxIt=*** E= -362.6822883683 DE=-6.22D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 6.6235603407927807E-002 ITN=994 MaxIt=*** E= -362.6643183866 DE= 1.80D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 31 Step scaled by 0.5267589903308214 ITN=995 MaxIt=*** E= -362.6686431605 DE=-4.32D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 4.1242382004888563E-002 ITN=996 MaxIt=*** E= -362.6800356439 DE=-1.14D-02 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1744586590291859 ITN=997 MaxIt=*** E= -362.6817979556 DE=-1.76D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 0.3904352491983189 ITN=998 MaxIt=*** E= -362.6828798635 DE=-1.08D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 31 29 Step scaled by 5.3684682186571825E-002 ITN=999 MaxIt=*** E= -362.6771715707 DE= 5.71D-03 Acc= 1.00D-05 Lan= 0 WARNING! : large rotation I J = 32 29 Step scaled by 0.1242458735074951 ITN=*** MaxIt=*** E= -362.6797198973 DE=-2.55D-03 Acc= 1.00D-05 Lan= 0 ... Do an extra-iteration for final printing. Final one electron symbolic density matrix: 1 2 3 4 5 1 0.873536D+00 2 0.381772D+00 0.165605D+01 3 0.382932D+00 -0.246556D+00 0.188726D+01 4 0.514977D-01 0.584899D+00 0.128538D+00 0.147958D+01 5 -0.455652D-01 0.206474D-01 0.192902D+00 0.126292D+00 0.103576D+00 Convergence failure -- run terminated. Error termination via Lnk1e in C:\G03W\l510.exe at Sun Aug 26 14:20:36 2012. Job cpu time: 0 days 2 hours 10 minutes 27.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 5 Scr= 1 |
3楼2012-09-05 12:04:43