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usoado
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9Â¥2011-11-15 20:53:26
alick_cxj
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gmy1990(½ð±Ò+2): 2011-11-15 11:15:23
usoado(½ð±Ò+2): ÒѾ½â¾öÁË£¬µ«ÊÇллÄãµÄ»ØÌû¡£ 2011-11-17 14:22:46
gmy1990(½ð±Ò+2): 2011-11-15 11:15:23
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ÒѾÌáʾÊÇOut-of-memory errorÁË ¶øÇÒ½¨ÒéÄãÓà %mem=7MW to provide the minimum amount of memory required to complete this step. Äã¼ÈÈ»8GÄڴ棬¿ÉÒÔÒ»¿ªÊ¼¾ÍÉèÖôóµã£¬ÈçÄã¿ÉÒÔÔÚÊäÈëÎļþÖмÓ%mem=500MW ÆäÖÐ1MW=8MB£¬ÕâÑùµÄ»°Ò»°ã¾ÍûʲôÎÊÌâÁË |
2Â¥2011-11-15 11:14:48
usoado
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
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3Â¥2011-11-15 15:07:59
usoado
ľ³æ (СÓÐÃûÆø)
- Ó¦Öú: 2 (Ó×¶ùÔ°)
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- É¢½ð: 184
- Ìû×Ó: 87
- ÔÚÏß: 651.8Сʱ
- ³æºÅ: 1457225
- ×¢²á: 2011-10-23
- ÐÔ±ð: GG
- רҵ: ¸ß·Ö×Ӻϳɻ¯Ñ§
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%mem=500MW ------------------------------------------------------ # SP, RHF/STO-3G punch=archive trakio scf=conventional ------------------------------------------------------ 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/6=3,11=1,16=1,25=14,30=1,116=1/1,2,3,11,14; 4//1; 5/5=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1,10=8/99; ----------------------------------------- Gaussian Test Job 00 Water with archiving ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 0.96 H 1 0.96 2 109.47122 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.960000 3 1 0 0.905097 0.000000 -0.320000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567673 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.110851 2 1 0 0.000000 0.783837 -0.443405 3 1 0 0.000000 -0.783837 -0.443405 --------------------------------------------------------------------- Rotational constants (GHZ): 919.0227225 408.0852053 282.5991530 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571759100 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 ¶ÔÁËlog±ä³ÉÕâÑùÁË¡£ |

4Â¥2011-11-15 15:13:35













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