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北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

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chengjie_l

銅蟲 (小有名氣)

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性別: GG
專業(yè): 有機分子功能材料化學(xué)

[求助] 求助高斯計算出錯error：segmentation violation

腳本文件

#!/bin/csh
#PBS -N yqfeng-07271545
#PBS -l nodes=1:ppn=24
#PBS -q yqfeng_queue
#PBS -j oe

set INPUT_F=1d1.gjf
set OUTPUT_F=1d1.log
set nprocs=`cat $PBS_NODEFILE | wc -l`
cd $PBS_O_WORKDIR

source /public/home/yqfeng/software/g09/bsd/g09.profile

g09 < $INPUT_F >& $OUTPUT_F
log最后幾行
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 00000000000011fd, rsp 00007fff0a434cc8, rbp 00007fff0a4352a0
rsi 000000000000000b, rdi 00000000000011fd, r8  00002b76a0d436e0
r9  0000000000000000, r10 0000000000000000, r11 0000000000000202
r12 0000000000000000, r13 0000000000000000, r14 00007fff0a4352e8
r15 00002b76b9ce0f28
  --- traceback not available
輸入文件
%chk=1d1.chk
%mem=46GB
%nproc=24
# opt b3lyp/6-31g(d,p) scrf=(cpcm,solvent=ethanol,pcm)

1d1

0 1
C
C                1 1.36794894
C                2 1.44227616 1  107.09359687
N                3 1.39054153 2  109.99215302 1 -3.39813017 0
C                4 1.39330968 3  105.62170575 2 5.01822579 0
C                5 4.70357957 4 93.20898403 3  172.05012622 0
C                6 1.36494076 5 42.34712786 4 -167.10652130 0
C                7 1.44519326 6  107.34581717 5 6.02003197 0
N                8 1.40840061 7  109.32760565 6 3.05322545 0
C                9 1.38052624 8  105.57236487 7 -5.66079442 0
C                8 1.38975760 7  124.74289286 6 -168.19434752 0
C                10 4.80826031 9 93.98410651 8 -173.77234051 0
C                12 1.53956355 10 44.67151742 9  148.25806596 0
C                13 1.52274769 12  102.94438678 10 -6.13053616 0
N                14 1.38518383 13  110.30337851 12  -17.64500504 0
C                15 1.38052428 14  108.55098229 13 19.36113526 0
C                14 1.37420777 13  123.74562123 12  156.47145926 0
C                3 3.80830369 2  141.98457423 1  160.71120805 0
C                18 1.36263895 3  124.38219483 2 -173.49959722 0
C                19 1.44874766 18  107.17449078 3 2.27029965 0
N                20 1.38074354 19  110.21509782 18 3.65716079 0
C                21 1.41047501 20  105.64273645 19 -4.72693266 0
C                22 1.38862005 21  125.82146859 20 -169.79943694 0
C                16 1.38080676 15  125.59768223 14  162.12392296 0
C                11 1.49666074 8  118.33690469 7 -5.82476670 0
C                23 1.49673466 22  118.53285910 21  176.51063071 0
C                24 1.49759680 16  120.26874498 15 -166.07010006 0
C                17 1.50218607 14  119.43755263 13 -6.21130733 0
C                26 1.40270274 23  120.82161788 22 66.53439852 0
C                29 1.39469121 26  120.50611224 23  179.72221819 0
C                30 1.40188362 29  120.96807625 26 -0.09338031 0
C                31 1.40152383 30  118.31660050 29 -0.22893308 0
C                32 1.39497305 31  120.98000122 30 0.27453468 0
C                27 1.40952255 24  118.35933212 16  119.48505795 0
C                34 1.38888344 27  120.55665812 24  179.09359839 0
C                35 1.39969371 34  119.96776221 27 0.08794894 0
C                36 1.39780427 35  120.04902151 34 0.18259018 0
C                37 1.39379896 36  120.07027784 35 -0.35224831 0
C                28 1.40075175 17  121.93528163 14  105.64855739 0
C                39 1.39571383 28  120.45940287 17  178.30707446 0
C                40 1.40126487 39  121.08913140 28 0.18011790 0
C                41 1.40151776 40  118.29285536 39 -0.50541659 0
C                42 1.39482052 41  120.82809904 40 0.18370959 0
C                25 1.40361262 11  120.59140318 8  -67.03396539 0
C                44 1.39378289 25  120.51897975 11  179.94123582 0
C                45 1.40288183 44  120.95440908 25 0.16302787 0
C                46 1.40044792 45  118.31728787 44 -0.13593945 0
C                47 1.39594198 46  120.99805628 45 0.05837549 0
O                12 1.51362357 10  128.75474855 9 76.74856837 0
N                49 1.46925469 12  107.82991939 10 32.53944873 0
C                50 1.28667299 49  108.57214738 12 7.92584948 0
C                51 1.48021033 50  119.98917355 49  178.16295441 0
C                52 1.40421691 51  122.04108604 50 79.95632051 0
C                53 1.39455758 52  121.59665117 51 -179.97135538 0
C                54 1.39422798 53  119.53505080 52 0.59309703 0
C                55 1.39425664 54  120.32237003 53 -0.01503249 0
C                56 1.39192019 55  119.22549789 54 -0.24193103 0
Cl             57 1.75649035 56  118.60347752 55  179.78132287 0
Cl             53 1.75490852 52  120.20980064 51 -0.22216896 0
Zn                9 1.95086507 8  126.73346156 7  179.21023689 0
C                31 1.51847374 30  120.77168480 29  178.70274676 0
C                46 1.51849869 45  120.52040080 44  179.18496036 0
C                41 1.51827183 40  120.84288527 39  178.33728664 0
C                36 1.47542962 35  117.54268421 34  179.99051405 0
O                64 1.22976739 36  125.88413766 35 0.03251920 0
O                64 1.38338369 36  111.83934744 35 -179.95600598 0
H                1 1.07580355 2  127.93206078 3 -176.34790120 0
H                2 1.07576439 1  127.97338296 5  176.66379528 0
H                6 1.07559262 5  168.67300988 4  157.57949590 0
H                7 1.07585733 6  127.94839045 5 -171.39668378 0
H                12 1.08751209 10  123.78840482 9 -116.23068104 0
H                13 1.08964062 12  116.94150687 10  119.39712457 0
H                18 1.07573905 3  107.52929839 2 11.43745957 0
H                19 1.07526477 18  127.94150963 3 -173.96879810 0
H                29 1.08372267 26  119.20574994 23 0.45766425 0
H                30 1.08505448 29  119.59488782 26 -179.51088069 0
H                32 1.08495066 31  119.42453378 30 -179.93971059 0
H                33 1.08375255 32  120.25114533 31  179.66323669 0
H                34 1.08338156 27  119.08491475 24 -1.10763511 0
H                35 1.08314499 34  121.60053229 27  179.73286871 0
H                37 1.08134843 36  119.18147097 35  179.98136996 0
H                38 1.08052997 37  120.50248457 36  178.45739200 0
H                39 1.08308546 28  119.39211144 17 -1.91505164 0
H                40 1.08497815 39  119.46673366 28  179.92249859 0
H                42 1.08501048 41  119.48588438 40 -179.15297541 0
H                43 1.08452859 42  120.11136874 41 -178.62172474 0
H                44 1.08374476 25  119.17356764 11 -0.52199024 0
H                45 1.08520229 44  119.59877741 25  179.78064886 0
H                47 1.08486977 46  119.40231397 45 -179.54389529 0
H                48 1.08375339 47  120.24340315 46 -179.44798778 0
H                54 1.08160798 53  119.43491855 52 -179.90086766 0
H                55 1.08307463 54  119.80246923 53  179.60336149 0
H                56 1.08148471 55  121.16882158 54  179.51495625 0
H                61 1.09493037 31  110.99099208 30 33.39665992 0
H                61 1.09463841 31  110.99720245 30  154.02067382 0
H                61 1.09780700 31  110.52731362 30  -86.27886983 0
H                62 1.09597647 46  110.94962038 45 50.02195807 0
H                62 1.09420440 46  110.94539328 45  170.42896072 0
H                62 1.09725387 46  110.65491149 45  -69.63817378 0
H                63 1.09488014 41  111.04369467 40 31.80835492 0
H                63 1.09468090 41  111.01269831 40  152.45152037 0
H                63 1.09777537 41  110.45953986 40  -87.89292386 0
H                66 0.99575906 64  108.03362604 36 -179.92433752 0

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1樓 2012-08-02 16:17:28

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yoghurt117

木蟲 (正式寫手)

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http://www.ccl.net/chemistry/res ... 2011/12/30.003-dir/

CCl上的，錯誤類似，不知道對你有用么

贊一下

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I am 廢Man! 把握住每一刻才是最重要的！

2樓2012-08-03 19:58:26