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ÎÒÓиß˹ÓÅ»¯µÄ½á¹¹£¬Ïë¶ÁÈ¡¸ß˹µÄ¹ìµÀÐÅÏ¢£¬ÓÃgamess×öÄÜÁ¿·Ö½â·ÖÎö¡£ÎÒ×öÁËÒ»¸ögamessµÄÊäÈëÎļþ£¬½á¹û³ö´í¡£Çë½Ì´óÉñÃǰïÎÒ¿´Ò»ÑÛ¡£ ÎļþµÄǰÈýÐÐÊÇÎÒ×Ô¼ºÐ´µÄ£¬ºóÃæµÄÊÇÓÃchemcraft´Ó¸ß˹µÄ*chkÎļþÖÐת»»¹ýÀ´µÄ¡£ $contrl scftyp=rhf runtyp=morokuma coord=cart DFTTYP=BLYP icharg=1 mult=1 $end $system memory=1000000 timlim=5 $end $morokm iatm(1)=2 ICHM=-1 $end $GUESS GUESS=MOREAD $END $DATA CoC12N4H28O2 C1 OXYGEN 8.0 -0.000003 -0.719549 2.160780 S 6 1 5484.671660000000 0.001831074430 2 825.234946000000 0.013950172200 3 188.046958000000 0.068445078100 4 52.964500000000 0.232714336000 5 16.897570400000 0.470192898000 6 5.799635340000 0.358520853000 L 3 1 15.539616200000 -0.110777549523 0.070874268235 2 3.599933590000 -0.148026262363 0.339752839168 3 1.013761750000 1.130767015132 0.727158577359 L 1 1 0.270005823000 1.000000000000 1.000000000000 D 1 1 0.800000000000 1.000000000000 ¡£ ¡£ ¡£ HYDROGEN 1.0 -0.884356 2.868426 0.858971 S 3 1 18.731137000000 0.033494604317 2 2.825394360000 0.234726953116 3 0.640121692000 0.813757326402 S 1 1 0.161277759000 1.000000000000 $END --- 80 occupied orbitals are printed (391 AO coefficients in each orbital) --- $VEC 1 1 7.04172930E-01 2.34363045E-02 5.33577372E-08 1.22420124E-03-5.53465003E-04 1 2-2.09598275E-02-3.10633177E-07-1.41858416E-03 4.15200790E-03 3.71883517E-04 1 3 7.89072408E-05-4.50790758E-04-8.46154524E-09 2.07272382E-08 3.09049438E-04 1 4 7.03301507E-01 2.34084957E-02-5.32409437E-08-1.22356892E-03-5.52703761E-04 1 5-2.09355310E-02 3.11938160E-07 1.41341985E-03 4.14804713E-03 3.71299014E-04 1 6 7.94895473E-05-4.50788561E-04-7.90720273E-09-1.93805526E-08-3.08805001E-04 1 7 1.00960775E-04 7.26615414E-04-2.03105945E-03 9.43352469E-03-1.67975214E-02 1 8 7.89341915E-04-2.99897083E-11 2.47962193E-09-8.42177483E-06-2.03922667E-10 ¡£ ¡£ ¡£ 80 77 1.91662066E-03 1.09936419E-06-2.43275026E-03 1.06607291E-02-5.98053645E-02 80 78 6.58375343E-06 3.08212352E-05-1.06816305E-02 5.97265589E-02-3.96476149E-03 80 79 2.56671129E-02 $END ÎÒ°´ÕÕÕâ¸öÔËÐÐÁËһϣ¬½á¹û³ö´í£º *** SCFTYP=RHF MUST HAVE MULT=1 *** ADDRESS 0x0059618B HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S) CPU TIME: STEP = 0.03 , TOTAL = 0.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 0.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 79.11%, TOTAL = 118.66% 397122 WORDS OF DYNAMIC MEMORY USED 81280 BYTES OF HEAP MEMORY USED, 24384 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 12:46:15 4-DEC-2015 ÒÉÎÊ£ºÎÒÒѾдÁËicharg=1£¬¿ÉÒÔ½á¹ûÎļþÖÐ˵·Ö×ÓµçºÉΪ0£»Ð´ÁËmuti=1£¬½á¹ûÊä³öȴ˵muti²»ÄܵÈÓÚ1¡£Ï£ÍûÊìϤ¸Ã³ÌÐòµÄÈ˰ïæ½â¾öһϡ£¶àл¡£ |
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