| 查看: 521 | 回复: 2 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 我不是马甲！ 的 10 个金币 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】高斯计算错误！！！
|
|||
|
请大家帮忙看看出错在哪里？怎么修改？谢谢！！ %chk=F:\PANH2O\PAN2H2O\out\TS2.chk %mem=1750mb %RWF=1,2999MB,2,2999MB,3,2999MB,4,2999MB,5,2999MB,6,2999MB,7,2999MB,8,2999MB Default route: MaxDisk=3000MB ------------------------------------------------------------- #ump2(Direct)/6-31++g(d,p) opt=(ts,noeigen,calcfc,maxcyc=200) ------------------------------------------------------------- 1/5=1,6=200,10=4,11=1,18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,27=393216000,30=-1/1; 9/15=3,27=393216000/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=393216000,30=-1/11,4; 10/5=1,20=4/2; 。。。。。。 **** Warning!!: The largest beta MO coefficient is 0.48247260D+02 Disk-based method using ON**2 memory for 8 occupieds at a time. Permanent disk used for amplitudes= 91082361 words. Estimated scratch disk usage= 220658040 words. Actual scratch disk usage= 167520120 words. JobTyp=2 Pass 1: I= 11 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=2 Pass 2: I= 19 to 26 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=2 Pass 3: I= 27 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=2 Pass 4: I= 35 to 41 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 167520120 words. JobTyp=3 Pass 1: I= 11 to 18 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=3 Pass 2: I= 19 to 26 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=3 Pass 3: I= 27 to 34 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. JobTyp=3 Pass 4: I= 35 to 41 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8238513419D-01 E2= -0.2585933670D+00 alpha-beta T2 = 0.4174531006D+00 E2= -0.1342082110D+01 beta-beta T2 = 0.8238513419D-01 E2= -0.2585933670D+00 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.65768126039D+03 E(PMP2)= -0.65954052923D+03 ANorm= 0.1257864607D+01 E2 = -0.1859268844D+01 EUMP2 = -0.65954052923020D+03 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 51 vectors were produced by pass 5. 51 vectors were produced by pass 6. 24 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-15 Conv= 1.00D-12. Inverted reduced A of dimension 384 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 229376000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 366130574 Warning! MaxDisk= 393216000 but minimum for overlay 11= 1199537753.. WUsed= 135941079 WInt= 2382624 WEnd= 133938688 Dk804= 428524067. Dk1111= 0. Dk1112= 1061214050. MaxDsk= 393216000 LAFull= 366130574 DskLim= 393216000. NUsed= 64719605. 3035616501. 2191895760. 2071808345. 1758337531. 1549356989. In DefCFB: NBatch= 1, ICI= 41, ICA=191, LFMax= 28 Large arrays: LIAPS= 0, LIARS= 483266672 words. readwa-lseekm |
回复此楼» 猜你喜欢
分子筛催化方向 一篇cej共一第一 可以申请上海什么学校呢
已经有4人回复
-
求助共晶分子筛的电镜图分析，有偿
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有253人回复
-
中南大学化学化工学院招收电池储能、理论计算方向博士生
已经有16人回复
-
请问哪里可以代烧带压力的炉子？
已经有6人回复
-
关于合成MIL-125的求助
已经有0人回复
-
双非本硕光催化方向想读博，请各位老师看看我！
已经有2人回复
-
瑞典林雪平大学范立洲课题组现招聘博士后、岗位制博士生
已经有0人回复
-
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理
已经有0人回复
-
中国科大仿生界面材料科学全国重点实验室戴懿涛研究员/江雷院士团队招聘科研助理
已经有0人回复
3楼2008-10-19 16:10:03
abbott
金虫 (著名写手)
不要用QQ问我东西
- 应助: 16 (小学生)
- 金币: 1071.6
- 散金: 2787
- 红花: 10
- 帖子: 1015
- 在线: 105.2小时
- 虫号: 452267
- 注册: 2007-11-05
- 性别: GG
- 专业: 计算机硬件技术
2楼2008-10-19 15:37:36
50