| 查看: 1414 | 回复: 10 | ||
| 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 | ||
w824194485木虫 (正式写手)
|
[求助]
计算出错 已有1人参与
|
|
|
输入文件 %NOSAVE %mem=500MB # OPT=gdiis freq CBS-QB3 Title Card Required 0 2 N S 1 B1 O 2 B2 1 A1 B1 1.50866118 B2 1.45832917 A1 124.00909224 输出文件 ----------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check CCSD(T)/6-31+G(d') ----------------------------------------------------------- 1/18=20,19=11,29=7,38=1,40=1/1; 2/12=2,40=1/2; 3/5=11,6=6,7=11,11=9,14=-4,16=1,25=1,30=1,70=2,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 8/6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: /data/tmp/Gau-29637.chk Charge = 0 Multiplicity = 2 N,0,-0.0063063572,0.,-0.0065648995 S,0,0.003093632,0.,1.5051797991 O,0,1.2120929758,0.,2.3343866301 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006306 0.000000 -0.006565 2 16 0 0.003094 0.000000 1.505180 3 8 0 1.212093 0.000000 2.334387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 S 1.511774 0.000000 3 O 2.639044 1.466037 0.000000 Stoichiometry NOS(2) Framework group CS[SG(NOS)] Deg. of freedom 3 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.401806 -0.231005 0.000000 2 16 0 0.000000 0.335034 0.000000 3 8 0 -1.226580 -0.467938 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.7554633 9.7059073 8.5052574 Standard basis: 6-31+(d') (6D, 7F) There are 45 symmetry adapted basis functions of A' symmetry. There are 16 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 61 basis functions, 120 primitive gaussians, 61 cartesian basis functions 16 alpha electrons 15 beta electrons nuclear repulsion energy 96.6357984684 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 45 16 NBsUse= 61 1.00D-06 NBFU= 45 16 Initial guess read from the checkpoint file: /data/tmp/Gau-29637.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7644 S= 0.5072 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=4427933. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -526.685148166 A.U. after 129 cycles Convg = 0.3454D-05 -V/T = 2.0011 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.9197 S= 0.5815 <L.S>= 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9197, after 0.7571 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/g09/l502.exe at Tue Oct 6 13:37:29 2015. |
回复此楼» 猜你喜欢
河南一本高校化学，材料，化工专业招收研究生
已经有0人回复
-
大连海事大学船舶洁净能源研究中心2026年博士研究生招生启事
已经有10人回复
-
物理化学论文润色/翻译怎么收费?
已经有275人回复
-
2026年湘潭大学接收化学工程与技术相关方向学术型硕士研究生调剂生
已经有1人回复
-
2026湖北师范大学化学化工学院招收硕士研究生调剂
已经有0人回复
-
2026湖北师范大学化学化工学院招收研究生调剂
已经有0人回复
-
26年材料/化学相关专业博士研究生招生 温州大学化学与材料工程学院(26年秋季入学)
已经有0人回复
-
0703调剂
已经有1人回复
-
2026年博士研究生招生
已经有1人回复
w824194485
木虫 (正式写手)
- 应助: 1 (幼儿园)
- 金币: 1522.6
- 散金: 360
- 红花: 1
- 沙发: 1
- 帖子: 369
- 在线: 189.6小时
- 虫号: 2701808
- 注册: 2013-10-06
- 性别: GG
- 专业: 化学动力学
3楼2015-10-06 15:14:52
小范范1989
木虫 (著名写手)
- 应助: 123 (高中生)
- 金币: 3821.3
- 散金: 968
- 红花: 243
- 帖子: 1979
- 在线: 452.8小时
- 虫号: 2013403
- 注册: 2012-09-19
- 性别: GG
- 专业: 原子和分子物理
2楼2015-10-06 15:01:59
yongma2008
木虫 (著名写手)
论文？苦！主。
- 应助: 34 (小学生)
- 金币: 2091.6
- 散金: 1670
- 红花: 15
- 帖子: 1610
- 在线: 398.5小时
- 虫号: 1091013
- 注册: 2010-09-06
- 性别: GG
- 专业: 理论和计算化学
4楼2015-10-06 15:26:04
w824194485
木虫 (正式写手)
- 应助: 1 (幼儿园)
- 金币: 1522.6
- 散金: 360
- 红花: 1
- 沙发: 1
- 帖子: 369
- 在线: 189.6小时
- 虫号: 2701808
- 注册: 2013-10-06
- 性别: GG
- 专业: 化学动力学
5楼2015-10-06 15:43:52
20