| 查看: 663 | 回复: 5 | |||
| 当前主题已经存档。 | |||
xiaxue_121木虫 (正式写手)
|
[交流]
[求助]gaussian运行时没有出错信息,却无法完成计算
|
||
|
在一个寻找过渡态的作业中,程序无法完成计算,察看输出的log文件,并没有出错信息,log文件的最后输出内容在下面列出,望各位高手指点. **** Warning!!: The largest alpha MO coefficient is 0.11186715D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 68 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DoAtom=TTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 1 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. There are 204 degrees of freedom in the 1st order CPHF. 201 vectors were produced by pass 0. AX will form 201 AO Fock derivatives at one time. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 1. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 201 vectors were produced by pass 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 140 vectors were produced by pass 5. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 4 vectors were produced by pass 6. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. PrismC: NFx= 2048 NFxT= 4 NFxU= 4. 3 vectors were produced by pass 7. PrismC: NFx= 2048 NFxT= 4 NFxU= 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 2. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. PrismC: NFx= 2048 NFxT= 4 NFxU= 3. Inv2: IOpt= 1 Iter= 1 AM= 6.85D-15 Conv= 1.00D-12. Inverted reduced A of dimension 1152 with in-core refinement. |
回复此楼» 猜你喜欢
核磁分析软件MestReNova打开文件时报错
已经有0人回复
-
在职博后不能申请博后基金了，那么在职博后意义何在？
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有223人回复
-
青岛大学化学化工学院分子测量学研究院2026年招收博士研究生
已经有0人回复
-
香港科技大学（广州）诚招电催化方向博士生（2026秋入学）
已经有0人回复
-
求助Cu2+1O的CIF文件(PDF: 05-0667)
已经有1人回复
-
KAUST（阿卜杜拉国王科技大学）MXene 器件方向博士后招聘
已经有0人回复
-
沙特阿拉伯阿卜杜拉国王科技大学（KAUST）电池方向博士后招聘
已经有0人回复
-
福州大学新能源材料与工程研究院招收2026年入学博士
已经有0人回复
gaohongmei128
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1684.5
- 散金: 13
- 帖子: 239
- 在线: 181.6小时
- 虫号: 471246
- 注册: 2007-11-30
- 专业: 有机合成
2楼2008-05-02 09:03:45
xiaxue_121
木虫 (正式写手)
- 应助: 3 (幼儿园)
- 金币: 2668.6
- 红花: 2
- 帖子: 395
- 在线: 264.1小时
- 虫号: 363929
- 注册: 2007-05-07
- 性别: GG
- 专业: 不对称有机催化
3楼2008-05-02 10:41:33
4楼2008-05-02 12:38:25
hairan
木虫 (著名写手)
瞌睡木虫
- QC强帖: 3
- 应助: 61 (初中生)
- 贵宾: 1.06
- 金币: 4984.3
- 散金: 8072
- 红花: 44
- 帖子: 2900
- 在线: 733.1小时
- 虫号: 432069
- 注册: 2007-08-12
- 性别: GG
- 专业: 理论和计算化学
5楼2008-05-02 14:37:23
tennison
木虫 (正式写手)
Moderator
- 应助: 0 (幼儿园)
- 金币: 4295.5
- 帖子: 967
- 在线: 58.9小时
- 虫号: 340176
- 注册: 2007-04-07
- 性别: GG
- 专业: 药物分析
6楼2008-05-04 13:46:42