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WinGamessÊäÈëÎļþ±àд³ö´í ÎÒÒª¼ÆËãSOCÖµ£¬ÀïÃæ°üº¬Á½¸ö¹ý¶É½ðÊô£¬ÊäÈëÎļþÈçÏ£º ! File created by MacMolPlt 7.2.1 $CONTRL SCFTYP=ROHF RUNTYP=ENERGY DFTTYP=B3LYP MAXIT=30 ECP=READ ICHARG=1 MULT=2 $END $SYSTEM TIMLIM=525600 MEMORY=1000000 $END $SCF DIRSCF=.TRUE. $END $DATA Title C1 C 6.0 0.013182593 0.017732296 0.011867032 N311 6 H 1.0 0.015787299 0.015008934 -0.026353356 N311 6 H 1.0 -0.001738700 -0.000837473 0.007988045 N311 6 H 1.0 -0.007030473 -0.005591057 0.000587163 N311 6 H 1.0 -0.003366121 -0.024690903 -0.002207340 N311 6 Ir 77.0 -0.012107449 -0.004059110 0.005975193 L 4 1 5.5220000 1.0528490 0.1439880 2 4.5790000 -1.6970010 -0.3255630 3 1.2890000 1.0876090 0.7764420 4 0.4734000 0.3772300 0.3893280 L 1 1 0.1159000 1.0000000 1.0000000 L 1 1 0.0427600 1.0000000 1.0000000 L 1 1 1.1160000 1.0000000 1.0000000 D 3 1 4.3930000 -0.0253910 2 1.4030000 0.4757180 3 0.5593000 0.6181820 D 1 1 0.2129000 1.0000000 D 1 1 0.0763400 1.0000000 Cu 29.0 -0.004727149 0.002437314 0.002143262 N311 6 $END $ECP IR-ECP GEN 60 4 1 ----- g potential ----- -8.9820800 1 3.4685900 3 ----- s-g potential ----- 4.8362900 0 1.2740300 -98.4762400 2 3.0797000 162.5817300 2 3.9715300 3 ----- p-g potential ----- 3.8002100 0 1.0834200 -151.6591000 2 2.7943200 203.9621600 2 3.2100800 2 ----- d-g potential ----- 7.9687400 0 33.0000000 73.9784400 2 4.4718800 1 ----- f-g potential ----- 6.2855900 0 1.4852400 C-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE H-ECP NONE Cu-ECP NONE $END Êä³öÎļþ STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 106.67% A fatal error occurred on DDI Process 0. ddikick.x: application process 0 quit unexpectedly. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). ´ó¼Ò°ïÎÒ¿´¿´³ö´íÔÒò£¬·Ç³£¸Ðл |
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gmy1990(½ð±Ò+2): 2012-03-03 22:46:12
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2Â¥2012-03-03 22:44:29
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3Â¥2012-03-04 10:29:38













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