求助------Error termination in NtrErr 錯誤
本人對gaussian不熟悉，偶爾會用一下。
出現error termination in ntrerr: ntrerr called from fileio，自己琢磨好幾天了，在網上搜了同類錯誤。有說是版本bug的，用windows版的高斯b, c, d三個版本測試，都是這樣。有說空間不夠的，但用單一基組的測試沒任何問題，換基組測試也不行。換了幾臺機器，都是顯示這樣的錯誤。這好幾天時間全耗在這個上面了，謝謝各位大俠了！�。� 大俠看看輸入文件可對？
輸入文件如下：
%chk=7ringb1d.chk
%mem=128mb
%nproc=1
#pbe1pbe/gen scf=(maxcyc=200,xqc)
7ringb1d
-2 1
b 5.611418 1.933797 0.376608
b 3.900319 2.459868 0.195193
b 5.115092 -0.901211 0.159315
b 0.080223 -0.088489 -0.059474
b 3.965872 4.280743 0.234774
b 1.190410 -2.699910 -0.346188
b 1.126931 4.420126 0.350967
b 0.611581 2.923667 0.190534
b 5.300782 3.464329 0.213984
b 2.396574 3.317006 0.299670
b 5.950261 0.390480 0.566658
b 1.621448 -1.078498 -0.085864
b 0.031006 1.476387 0.031544
rh 2.204324 1.085763 0.114876
b 4.351614 0.710288 0.045432
b 0.051553 -1.672935 -0.201573
b 3.330649 -0.775687 -0.069755
b 4.300976 -2.188238 -0.225817
b 2.548675 5.007577 0.351019
b 2.771094 -2.488217 -0.343222
b
6-311g(d)
****
rh
def2tzvp
****
rh 0
def2tzvp
輸出文件如下：
gaussian 09: ia32w-g09revc.01 23-sep-2011
08-jul-2020
******************************************
%chk=7ringb1d.chk
%mem=128mb
%nproc=1
will use up to 1 processors via shared memory.
---------------------------------
#pbe1pbe/gen scf=(maxcyc=200,xqc)
---------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,25=1,30=1,74=-13/1,2,3;
4//1;
5/5=2,7=200,8=3,13=1,38=5/2,8;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
leave link 1 at wed jul 08 13:19:15 2020, maxmem= 16777216 cpu: 0.0
(enter c:\g09w\l101.exe)
--------
7ringb1d
--------
charge = -2 multiplicity = 1
symbolic z-matrix:
b 5.61142 1.9338 0.37661
b 3.90032 2.45987 0.19519
b 5.11509 -0.90121 0.15932
b 0.08022 -0.08849 -0.05947
b 3.96587 4.28074 0.23477
b 1.19041 -2.69991 -0.34619
b 1.12693 4.42013 0.35097
b 0.61158 2.92367 0.19053
b 5.30078 3.46433 0.21398
b 2.39657 3.31701 0.29967
b 5.95026 0.39048 0.56666
b 1.62145 -1.0785 -0.08586
b 0.03101 1.47639 0.03154
rh 2.20432 1.08576 0.11488
b 4.35161 0.71029 0.04543
b 0.05155 -1.67294 -0.20157
b 3.33065 -0.77569 -0.06976
b 4.30098 -2.18824 -0.22582
b 2.54868 5.00758 0.35102
b 2.77109 -2.48822 -0.34322
natoms= 20 nqm= 0 nqmf= 0 nmmi= 20 nmmif= 0
nmic= 0 nmicf= 0.
isotopes and nuclear properties:
(nuclear quadrupole moments (nqmom) in fm**2, nuclear magnetic moments (nmagm)
in nuclear magnetons)
atom 1 2 3 4 5 6 7 8 9 10
iatwgt= 11 11 11 11 11 11 11 11 11 11
atmwgt= 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053
nucspn= 3 3 3 3 3 3 3 3 3 3
atzeff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
nqmom= 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000
nmagm= 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370
atom 11 12 13 14 15 16 17 18 19 20
iatwgt= 11 11 11 103 11 11 11 11 11 11
atmwgt= 11.0093053 11.0093053 11.0093053 102.9048000 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053 11.0093053
nucspn= 3 3 3 1 3 3 3 3 3 3
atzeff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
nqmom= 4.0590000 4.0590000 4.0590000 0.0000000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000 4.0590000
nmagm= 2.6886370 2.6886370 2.6886370 -0.0884000 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370 2.6886370
leave link 101 at wed jul 08 13:19:15 2020, maxmem= 16777216 cpu: 0.0
(enter c:\g09w\l202.exe)
input orientation:
---------------------------------------------------------------------
center atomic atomic coordinates (angstroms)
number number type x y z
---------------------------------------------------------------------
1 5 0 5.611418 1.933797 0.376608
2 5 0 3.900319 2.459868 0.195193
3 5 0 5.115092 -0.901211 0.159315
4 5 0 0.080223 -0.088489 -0.059474
5 5 0 3.965872 4.280743 0.234774
6 5 0 1.190410 -2.699910 -0.346188
7 5 0 1.126931 4.420126 0.350967
8 5 0 0.611581 2.923667 0.190534
9 5 0 5.300782 3.464329 0.213984
10 5 0 2.396574 3.317006 0.299670
11 5 0 5.950261 0.390480 0.566658
12 5 0 1.621448 -1.078498 -0.085864
13 5 0 0.031006 1.476387 0.031544
14 45 0 2.204324 1.085763 0.114876
15 5 0 4.351614 0.710288 0.045432
16 5 0 0.051553 -1.672935 -0.201573
17 5 0 3.330649 -0.775687 -0.069755
18 5 0 4.300976 -2.188238 -0.225817
19 5 0 2.548675 5.007577 0.351019
20 5 0 2.771094 -2.488217 -0.343222
---------------------------------------------------------------------
distance matrix (angstroms):
1 2 3 4 5
1 b 0.000000
2 b 1.799312 0.000000
3 b 2.886317 3.574047 0.000000
4 b 5.905415 4.599143 5.104732 0.000000
5 b 2.869860 1.822484 5.308394 5.854489 0.000000
6 b 6.445075 5.853205 4.346721 2.852059 7.534602
7 b 5.127681 3.399788 6.652728 4.646684 2.844735
8 b 5.100278 3.321284 5.908661 3.068864 3.618685
9 b 1.570181 1.723540 4.369829 6.320722 1.564912
10 b 3.500630 1.734027 5.020298 4.134231 1.842742
11 b 1.591465 2.936429 1.591195 5.922736 4.379737
12 b 5.020723 4.218090 3.506721 1.831990 5.858378
13 b 5.609750 3.995698 5.614021 1.568293 4.836206
14 rh 3.520789 2.184265 3.524572 2.433325 3.650387
15 b 1.787109 1.813043 1.786840 4.346703 3.596220
16 b 6.652436 5.661315 5.134708 1.591064 7.138527
17 b 3.569657 3.295988 1.803459 3.322291 5.105265
18 b 4.367075 4.684300 1.570844 4.717136 6.494009
19 b 4.339259 2.888260 6.444922 5.677292 1.596950
20 b 5.304696 5.103781 2.874971 3.616627 6.897854
6 7 8 9 10
6 b 0.000000
7 b 7.154367 0.000000
8 b 5.678709 1.590822 0.000000
9 b 7.430127 4.284080 4.720325 0.000000
10 b 6.170514 1.682706 1.831072 2.909204 0.000000
11 b 5.748041 6.288806 5.921149 3.161447 4.611348
12 b 1.697804 5.538071 4.136853 5.853604 4.479946
13 b 4.350673 3.157322 1.567471 5.635223 3.009266
14 rh 3.946127 3.512049 2.433197 3.905823 2.247121
15 b 4.666479 4.924919 4.348327 2.917888 3.268302
16 b 1.540320 6.211854 4.647164 7.356533 5.536233
17 b 2.891310 5.659492 4.598511 4.683980 4.214156
18 b 3.154666 7.353755 6.317955 5.757130 5.848982
19 b 7.857247 1.538329 2.849696 3.158241 1.698176
20 b 1.594799 7.135151 5.851229 6.491733 5.852708
11 12 13 14 15
11 b 0.000000
12 b 4.617608 0.000000
13 b 6.041781 3.011765 0.000000
14 rh 3.836609 2.250348 2.209715 0.000000
15 b 1.711615 3.266619 4.388024 2.180976 0.000000
16 b 6.296238 1.682651 3.158005 3.513542 4.922529
17 b 2.937232 1.735892 3.996216 2.183505 1.806588
18 b 3.161953 2.903615 5.632793 3.902705 2.911631
19 b 5.738891 6.171785 4.348566 3.943978 4.670189
20 b 4.384277 1.837179 4.833903 3.647522 3.588806
16 17 18 19 20
16 b 0.000000
17 b 3.402191 0.000000
18 b 4.280622 1.720811 0.000000
19 b 7.153336 5.851041 7.428530 0.000000
20 b 2.842649 1.822264 1.563429 7.531160 0.000000
stoichiometry b19rh(2-)
framework group c1[x(b19rh)]
deg. of freedom 54
full point group c1 nop 1
largest abelian subgroup c1 nop 1
largest concise abelian subgroup c1 nop 1
standard orientation:
---------------------------------------------------------------------
center atomic atomic coordinates (angstroms)
number number type x y z
---------------------------------------------------------------------
1 5 0 -1.445530 2.762181 0.074889
2 5 0 -1.649225 0.980400 -0.071001
3 5 0 1.440657 2.768314 0.101643
4 5 0 1.536028 -2.335195 0.043473
5 5 0 -3.450542 0.724339 -0.176540
6 5 0 3.929746 -0.790143 -0.087557
7 5 0 -3.104158 -2.089791 0.054130
8 5 0 -1.532821 -2.337185 0.033930
9 5 0 -2.879545 2.181270 -0.192716
10 5 0 -2.237940 -0.647324 0.032830
11 5 0 -0.006189 3.373923 0.369557
12 5 0 2.242000 -0.644784 0.026119
13 5 0 0.001468 -2.657395 0.014221
14 45 0 0.000300 -0.447746 0.031372
15 5 0 0.001711 1.729045 -0.103665
16 5 0 3.107635 -2.087693 0.026828
17 5 0 1.646733 0.983724 -0.057211
18 5 0 2.877391 2.183259 -0.145447
19 5 0 -3.927431 -0.794862 -0.054659
20 5 0 3.447309 0.727634 -0.171173
---------------------------------------------------------------------
rotational constants (ghz): 0.6274607 0.3985420 0.2445598
leave link 202 at wed jul 08 13:19:15 2020, maxmem= 16777216 cpu: 0.0
(enter c:\g09w\l301.exe)
general basis read from cards: (5d, 7f)
warning: center 1 has no basis functions!
warning: center 2 has no basis functions!
warning: center 3 has no basis functions!
warning: center 4 has no basis functions!
warning: center 5 has no basis functions!
warning: center 6 has no basis functions!
warning: center 7 has no basis functions!
warning: center 8 has no basis functions!
warning: center 9 has no basis functions!
warning: center 10 has no basis functions!
warning: center 11 has no basis functions!
warning: center 12 has no basis functions!
warning: center 13 has no basis functions!
warning: center 14 has no basis functions!
warning: center 15 has no basis functions!
warning: center 16 has no basis functions!
warning: center 17 has no basis functions!
warning: center 18 has no basis functions!
warning: center 19 has no basis functions!
warning: center 20 has no basis functions!
ernie: thresh= 0.10000d-02 tol= 0.10000d-05 strict=f.
bad length for file.
fileio: ioper= 1 ifilno(1)= -582 len= 0 ipos= 0 q= 112787576
dumping /fiocom/, unit = 1 nfiles = 28 sizext = 524288 winblk = 512
defal = t lstwrd = 622080 ftype=2 fmxfil=10000
number 0 501 502 503 507 521 551 552
base 108544 23552 41472 96256 96768 106496 104448 103424
end 622080 24552 43525 96507 96943 106531 104473 103438
end1 622080 24576 44032 96768 97280 107008 104960 103936
wr pntr 106496 23552 43525 96256 96768 106531 104448 103424
rd pntr 106496 24552 41472 96256 96768 106496 104473 103424
length 513536 1000 2053 251 175 35 25 14
number 559 561 562 579 583 598 670 674
base 107520 104960 97792 103936 108032 44032 107008 97280
end 107521 104961 103355 103946 108043 44035 107024 97436
end1 108032 105472 103424 104448 108544 44544 107520 97792
wr pntr 107521 104960 97792 103936 108043 44032 107024 97280
rd pntr 107520 104960 103355 103936 108032 44032 107008 97280
length 1 1 5563 10 11 3 16 156
number 698 761 989 991 992 993 994 995
base 105984 105472 24576 37888 37376 23040 20480 22528
end 106104 105473 37076 41169 37381 23140 20510 22538
end1 106496 105984 37376 41472 37888 23552 20992 23040
wr pntr 105984 105472 24576 37888 37376 23040 20480 22528
rd pntr 105984 105472 24576 41169 37381 23140 20510 22538
length 120 1 12500 3281 5 100 30 10
number 996 997 998 999
base 21504 22016 20992 44544
end 21604 22341 21192 95796
end1 22016 22528 21504 96256
wr pntr 21504 22016 20992 44544
rd pntr 21604 22329 21192 45796
length 100 325 200 51252
dumping /fiocom/, unit = 2 nfiles = 1 sizext = 0 winblk = 512
defal = f lstwrd = 67072 ftype=2 fmxfil=10000
number 0
base 20480
end 67072
end1 67072
wr pntr 20480
rd pntr 20480
length 46592
dumping /fiocom/, unit = 3 nfiles = 1 sizext = 524288 winblk = 512
defal = t lstwrd = 67072 ftype=2 fmxfil=10000
number 0
base 20480
end 67072
end1 67072
wr pntr 20480
rd pntr 20480
length 46592
error termination in ntrerr:
ntrerr called from fileio.
返回小木蟲查看更多
京公網安備 11010802022153號
錯誤不是最后 而是在中間出現的一大段
warning: center 1 has no basis functions!
warning: center 2 has no basis functions!
warning: center 3 has no basis functions!
warning: center 4 has no basis functions!
warning: center 5 has no basis functions!
warning: center 6 has no basis functions!
warning: center 7 has no basis functions!
warning: center 8 has no basis functions!
warning: center 9 has no basis functions!
warning: center 10 has no basis functions!
warning: center 11 has no basis functions!
warning: center 12 has no basis functions!
warning: center 13 has no basis functions!
warning: center 14 has no basis functions!
warning: center 15 has no basis functions!
warning: center 16 has no basis functions!
warning: center 17 has no basis functions!
warning: center 18 has no basis functions!
warning: center 19 has no basis functions!
warning: center 20 has no basis functions!
這個提示很明顯就是說 高斯沒有找到基組。再回到你的輸入文件 你最后的基組和分子結構之間只能空一行 而你的輸入文件空了兩行 格式不對。高斯就讀不到基組了，
好
果然是這個問題，昨天試了其他的結構，都能正常跑，以為是結構的問題。今天聽你一句話，再去檢查，才發(fā)現能正常跑的，的確是只空了一行。修改一下，果然正常跑了。聽您一習言，勝讀好幾天書啊