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[求助]
计算Guess(fragment=N)出错：This type of calculation cannot be archived. 已有1人参与
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想要计算让初始猜测中不同分子带不同电荷，但按照Gaussian09中的例子计算出现下面的问题，想请教是什么原因？谢谢~ 输出文件： Alpha deviation from orthogonality is 1.34D-13 for orbitals 738 717. Beta deviation from unit magnitude is 1.33D-13 for orbital 713. Beta deviation from orthogonality is 1.63D-13 for orbitals 726 713. Leave Link 122 at Wed Aug 5 21:55:25 2015, MaxMem= 939524096 cpu: 2.0 (Enter /apps/gaussian/g09d01/g09/l9999.exe) This type of calculation cannot be archived. HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 32.5 seconds. File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 142 Scr= 输入文件：Gaussian09用户手册中Guess里的范例：http://www.gaussian.com/g_tech/g_ur/k_guess.htm %chk=FragGuess %mem=7GB #P UBP86/6-311G(d) Guess=(Fragment=8,Only) Pop=None Fe2S2 cluster with phenylthiolates. Step 1: Generate fragment guess -2,1 3,6 -2,1 3,-6 -2,1 -1,1 -1,1 -1,1 -1,1 H(Fragment=7) 23.5010 2.2873 8.5744 S(Fragment=2) 14.8495 1.1490 7.0431 Fe(Fragment=3) 17.0430 1.0091 7.0068 S(Fragment=4) 17.4565 -1.1490 7.0431 S(Fragment=5) 14.3762 -2.1581 8.7983 C(Fragment=5) 12.5993 -2.1848 8.6878 H(Fragment=5) 12.3743 -3.6513 10.1678 C(Fragment=5) 10.4994 -3.1122 9.4309 H(Fragment=5) 9.9929 -3.7579 10.0022 C(Fragment=5) 9.8049 -2.2791 8.5639 H(Fragment=5) 8.8050 -2.2873 8.5744 C(Fragment=5) 10.4833 -1.4146 7.6615 H(Fragment=5) 9.9730 -0.8525 7.0106 S(Fragment=8) 14.3794 -1.8091 5.0446 C(Fragment=5) 11.9048 -1.3675 7.7057 H(Fragment=5) 12.4158 -0.7843 7.0743 C(Fragment=6) 17.2999 3.4265 4.6624 C(Fragment=6) 16.6376 4.1967 5.6090 H(Fragment=6) 16.5022 3.8494 6.5369 C(Fragment=6) 16.1530 5.4856 5.2463 H(Fragment=6) 15.6665 6.0472 5.9155 C(Fragment=6) 16.3468 5.9257 4.0431 H(Fragment=6) 16.0236 6.8408 3.8020 C(Fragment=6) 17.0091 5.1398 3.0522 H(Fragment=6) 17.1330 5.4944 2.1254 C(Fragment=6) 17.4775 3.8823 3.3884 H(Fragment=6) 17.9400 3.3149 2.7071 S(Fragment=7) 17.9298 2.1581 8.7983 C(Fragment=7) 19.7067 2.1848 8.6878 C(Fragment=7) 20.4174 3.0650 9.5194 H(Fragment=7) 19.9317 3.6513 10.1678 C(Fragment=7) 21.8066 3.1122 9.4309 H(Fragment=7) 22.3132 3.7579 10.0022 C(Fragment=7) 22.5011 2.2791 8.5639 C(Fragment=7) 21.8227 1.4146 7.6615 H(Fragment=7) 22.3330 0.8525 7.0106 C(Fragment=7) 20.4012 1.3675 7.7057 H(Fragment=7) 19.8902 0.7843 7.0743 C(Fragment=8) 15.0061 -3.4265 4.6624 Fe(Fragment=1) 15.2630 -1.0091 7.0068 C(Fragment=8) 15.6684 -4.1967 5.6090 H(Fragment=8) 15.8038 -3.8494 6.5369 C(Fragment=8) 16.1530 -5.4856 5.2463 H(Fragment=8) 16.6395 -6.0472 5.9155 C(Fragment=5) 11.8886 -3.0650 9.5194 C(Fragment=8) 15.9592 -5.9257 4.0431 H(Fragment=8) 16.2824 -6.8408 3.8020 C(Fragment=8) 15.2969 -5.1398 3.0522 H(Fragment=8) 15.1730 -5.4944 2.1254 C(Fragment=8) 14.8285 -3.8823 3.3884 H(Fragment=8) 14.3660 -3.3149 2.7071 S(Fragment=6) 17.9266 1.8091 5.0446 |
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