关于高斯09W模拟计算频率出错的问题，请各位大神指教
本人在用高斯09w软件MP2方法做乙酸酯衍生物的FR频率计算时出错，自己已做尝试将硬盘设置增大（maxdisk由20GB到200GB），但无奈还是出错，请各位大神指教，谢谢！
具体如下：
《输入文件》：
%nprocshared=4
%mem=160MW
%chk=D:\GSCal\112-07-2(MP2)B+fr.chk
# freq mp2/6-31+g(d,p) maxdisk=200GB geom=connectivity
Title Card Required
0 1
O -0.65130700 -0.51693800 0.00000000
O 2.12866500 1.74297900 0.00000000
O 3.97795100 2.97327900 0.00000000
C -2.68668900 -1.76698000 0.00000000
C -4.21309200 -1.72600700 0.00000000
C -2.07392100 -0.38239200 0.00000000
C 0.00000000 0.74602500 0.00000000
C -4.83188900 -3.12071100 0.00000000
C 1.48467700 0.45473900 0.00000000
C 3.49126400 1.85683100 0.00000000
C 4.34975300 0.61022200 0.00000000
H -2.32883900 -2.30758900 0.87972900
H -2.32883900 -2.30758900 -0.87972900
H -4.56054200 -1.17257700 -0.87709000
H -4.56054200 -1.17257700 0.87709000
H -2.38938500 0.18063500 -0.88797400
H -2.38938500 0.18063500 0.88797400
H -0.26838500 1.32683400 -0.88936100
H -0.26838500 1.32683400 0.88936100
H -5.92083700 -3.07155600 0.00000000
H -4.51995900 -3.68197500 -0.88175100
H -4.51995900 -3.68197500 0.88175100
H 1.75138900 -0.11288000 -0.89211000
H 1.75138900 -0.11288000 0.89211000
H 4.99137100 0.65473700 -0.87805700
H 4.99137100 0.65473700 0.87805700
H 3.80645200 -0.32773400 0.00000000
1 6 1.0 7 1.0
2 9 1.0 10 1.0
3 10 2.0
4 5 1.0 6 1.0 12 1.0 13 1.0
5 8 1.0 14 1.0 15 1.0
6 16 1.0 17 1.0
7 9 1.0 18 1.0 19 1.0
8 20 1.0 21 1.0 22 1.0
9 23 1.0 24 1.0
10 11 1.0
11 25 1.0 26 1.0 27 1.0
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
《输出文件》如下所示：
******************************************
Gaussian 09: IA32W-G09RevD.01 24-Apr-2013
15-Jun-2017
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=160MW
%chk=D:\GSCal\112-07-2(MP2)B+fr.chk
------------------------------------------------------
# freq mp2/6-31+g(d,p) maxdisk=200GB geom=connectivity
------------------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
10/6=2,21=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O -0.65131 -0.51694 0.
O 2.12867 1.74298 0.
O 3.97795 2.97328 0.
C -2.68669 -1.76698 0.
C -4.21309 -1.72601 0.
C -2.07392 -0.38239 0.
C 0. 0.74603 0.
C -4.83189 -3.12071 0.
C 1.48468 0.45474 0.
C 3.49126 1.85683 0.
C 4.34975 0.61022 0.
H -2.32884 -2.30759 0.87973
H -2.32884 -2.30759 -0.87973
H -4.56054 -1.17258 -0.87709
H -4.56054 -1.17258 0.87709
H -2.38939 0.18064 -0.88797
H -2.38939 0.18064 0.88797
H -0.26839 1.32683 -0.88936
H -0.26839 1.32683 0.88936
H -5.92084 -3.07156 0.
H -4.51996 -3.68198 -0.88175
H -4.51996 -3.68198 0.88175
H 1.75139 -0.11288 -0.89211
H 1.75139 -0.11288 0.89211
H 4.99137 0.65474 -0.87806
H 4.99137 0.65474 0.87806
H 3.80645 -0.32773 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.651307 -0.516938 0.000000
2 8 0 2.128665 1.742979 0.000000
3 8 0 3.977951 2.973279 0.000000
4 6 0 -2.686689 -1.766980 0.000000
5 6 0 -4.213092 -1.726007 0.000000
6 6 0 -2.073921 -0.382392 0.000000
7 6 0 0.000000 0.746025 0.000000
8 6 0 -4.831889 -3.120711 0.000000
9 6 0 1.484677 0.454739 0.000000
10 6 0 3.491264 1.856831 0.000000
11 6 0 4.349753 0.610222 0.000000
12 1 0 -2.328839 -2.307589 0.879729
13 1 0 -2.328839 -2.307589 -0.879729
14 1 0 -4.560542 -1.172577 -0.877090
15 1 0 -4.560542 -1.172577 0.877090
16 1 0 -2.389385 0.180635 -0.887974
17 1 0 -2.389385 0.180635 0.887974
18 1 0 -0.268385 1.326834 -0.889361
19 1 0 -0.268385 1.326834 0.889361
20 1 0 -5.920837 -3.071556 0.000000
21 1 0 -4.519959 -3.681975 -0.881751
22 1 0 -4.519959 -3.681975 0.881751
23 1 0 1.751389 -0.112880 -0.892110
24 1 0 1.751389 -0.112880 0.892110
25 1 0 4.991371 0.654737 -0.878057
26 1 0 4.991371 0.654737 0.878057
27 1 0 3.806452 -0.327734 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 O 0.000000
2 O 3.582662 0.000000
3 O 5.797555 2.221148 0.000000
4 C 2.388595 5.958812 8.178477 0.000000
5 C 3.761404 7.228537 9.443330 1.526953 0.000000
6 C 1.428962 4.709451 6.919948 1.514123 2.526134
7 C 1.421012 2.350560 4.559030 3.678789 4.884781
8 C 4.925129 8.491454 10.712142 2.536626 1.525814
9 C 2.346611 1.440237 3.543933 4.726133 6.100838
10 C 4.774482 1.367347 1.217916 7.162340 8.496695
11 C 5.126509 2.493265 2.392128 7.427153 8.875826
12 H 2.606620 6.086901 8.272671 1.092812 2.159299
13 H 2.606620 6.086901 8.272671 1.092812 2.159299
14 H 4.059713 7.349506 9.532223 2.152656 1.093752
15 H 4.059713 7.349506 9.532223 2.152656 1.093752
16 H 2.072685 4.862324 7.009303 2.161039 2.783826
17 H 2.072685 4.862324 7.009303 2.161039 2.783826
18 H 2.082568 2.590365 4.640379 4.026269 5.066706
19 H 2.082568 2.590365 4.640379 4.026269 5.066706
20 H 5.856110 9.379458 11.598536 3.487353 2.174142
21 H 5.075570 8.626228 10.829791 2.793845 2.167363
22 H 5.075570 8.626228 10.829791 2.793845 2.167363
23 H 2.594624 2.093421 3.908685 4.819590 6.242842
24 H 2.594624 2.093421 3.908685 4.819590 6.242842
25 H 5.829547 3.185960 2.678365 8.098661 9.547830
26 H 5.829547 3.185960 2.678365 8.098661 9.547830
27 H 4.461772 2.665112 3.305465 6.650737 8.140532
6 7 8 9 10
6 C 0.000000
7 C 2.361032 0.000000
8 C 3.886487 6.188602 0.000000
9 C 3.655736 1.512982 7.258295 0.000000
10 C 5.998784 3.663716 9.697979 2.447908 0.000000
11 C 6.499913 4.351872 9.910722 2.869292 1.513617
12 H 2.131969 3.939793 2.774950 4.790332 7.210403
13 H 2.131969 3.939793 2.774950 4.790332 7.210403
14 H 2.752628 5.024825 2.153635 6.321560 8.647438
15 H 2.752628 5.024825 2.153635 6.321560 8.647438
16 H 1.097732 2.611001 4.201572 3.983966 6.179010
17 H 1.097732 2.611001 4.201572 3.983966 6.179010
18 H 2.640526 1.095597 6.434065 2.150521 3.899592
19 H 2.640526 1.095597 6.434065 2.150521 3.899592
20 H 4.693652 7.044873 1.090057 8.202219 10.624342
21 H 4.200933 6.388638 1.090781 7.344763 9.779343
22 H 4.200933 6.388638 1.090781 7.344763 9.779343
23 H 3.937194 2.144981 7.292630 1.090498 2.775389
24 H 3.937194 2.144981 7.292630 1.090498 2.775389
25 H 7.194788 5.068836 10.560371 3.620481 2.113371
26 H 7.194788 5.068836 10.560371 3.620481 2.113371
27 H 5.880627 3.955001 9.078637 2.450082 2.207185
11 12 13 14 15
11 C 0.000000
12 H 7.341058 0.000000
13 H 7.341058 1.759458 0.000000
14 H 9.129130 3.058621 2.503749 0.000000
15 H 9.129130 2.503749 3.058621 1.754180 0.000000
16 H 6.810949 3.052818 2.488974 2.558364 3.108144
17 H 6.810949 2.488974 3.052818 3.108144 2.558364
18 H 4.757278 4.536979 4.177870 4.966872 5.271624
19 H 4.757278 4.177870 4.536979 5.271624 4.966872
20 H 10.910569 3.776244 3.776244 2.495157 2.495157
21 H 9.893040 3.129338 2.586493 2.509730 3.064677
22 H 9.893040 2.586493 3.129338 3.064677 2.509730
23 H 2.840815 4.960284 4.633051 6.400286 6.640294
24 H 2.840815 4.633051 4.960284 6.640294 6.400286
25 H 1.088411 8.090158 7.896889 9.725128 9.882240
26 H 1.088411 7.896889 8.090158 9.882240 9.725128
27 H 1.083945 6.506577 6.506577 8.455154 8.455154
16 17 18 19 20
16 H 0.000000
17 H 1.775948 0.000000
18 H 2.410895 2.995218 0.000000
19 H 2.995218 2.410895 1.778722 0.000000
20 H 4.882253 4.882253 7.217133 7.217133 0.000000
21 H 4.411252 4.753002 6.569940 6.804475 1.764244
22 H 4.753002 4.411252 6.804475 6.569940 1.764244
23 H 4.151166 4.516731 2.480377 3.053834 8.271196
24 H 4.516731 4.151166 3.053834 2.480377 8.271196
25 H 7.395974 7.603894 5.302535 5.589321 11.564278
26 H 7.603894 7.395974 5.589321 5.302535 11.564278
27 H 6.279756 6.279756 4.486965 4.486965 10.106865
21 22 23 24 25
21 H 0.000000
22 H 1.763502 0.000000
23 H 7.215840 7.430668 0.000000
24 H 7.430668 7.215840 1.784220 0.000000
25 H 10.453348 10.600443 3.329702 3.770969 0.000000
26 H 10.600443 10.453348 3.770969 3.329702 1.756114
27 H 9.019841 9.019841 2.250624 2.250624 1.772080
26 27
26 H 0.000000
27 H 1.772080 0.000000
Stoichiometry C8H16O3
Framework group CS[SG(C8H2O3),X(H14)]
Deg. of freedom 44
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.651307 -0.516938 0.000000
2 8 0 2.128665 1.742979 0.000000
3 8 0 3.977951 2.973279 0.000000
4 6 0 -2.686689 -1.766980 0.000000
5 6 0 -4.213092 -1.726007 0.000000
6 6 0 -2.073921 -0.382392 0.000000
7 6 0 0.000000 0.746025 0.000000
8 6 0 -4.831889 -3.120711 0.000000
9 6 0 1.484677 0.454739 0.000000
10 6 0 3.491264 1.856831 0.000000
11 6 0 4.349753 0.610222 0.000000
12 1 0 -2.328839 -2.307589 0.879729
13 1 0 -2.328839 -2.307589 -0.879729
14 1 0 -4.560542 -1.172577 -0.877090
15 1 0 -4.560542 -1.172577 0.877090
16 1 0 -2.389385 0.180635 -0.887974
17 1 0 -2.389385 0.180635 0.887974
18 1 0 -0.268385 1.326834 -0.889361
19 1 0 -0.268385 1.326834 0.889361
20 1 0 -5.920837 -3.071556 0.000000
21 1 0 -4.519959 -3.681975 -0.881751
22 1 0 -4.519959 -3.681975 0.881751
23 1 0 1.751389 -0.112880 -0.892110
24 1 0 1.751389 -0.112880 0.892110
25 1 0 4.991371 0.654737 -0.878057
26 1 0 4.991371 0.654737 0.878057
27 1 0 3.806452 -0.327734 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 5.2887311 0.2532936 0.2442921
Standard basis: 6-31+G(d,p) (6D, 7F)
There are 197 symmetry adapted cartesian basis functions of A' symmetry.
There are 92 symmetry adapted cartesian basis functions of A" symmetry.
There are 197 symmetry adapted basis functions of A' symmetry.
There are 92 symmetry adapted basis functions of A" symmetry.
289 basis functions, 464 primitive gaussians, 289 cartesian basis functions
44 alpha electrons 44 beta electrons
nuclear repulsion energy 605.7751961194 Hartrees.
NAtoms= 27 NActive= 27 NUniq= 20 SFac= 1.82D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 289 RedAO= T EigKep= 1.36D-05 NBF= 197 92
NBsUse= 289 1.00D-06 EigRej= -1.00D+00 NBFU= 197 92
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A" (A') (A" (A') (A') (A') (A" (A"
(A') (A') (A') (A" (A') (A" (A') (A" (A" (A')
(A') (A') (A" (A"
Virtual (A" (A') (A') (A') (A') (A" (A') (A') (A" (A')
(A') (A') (A') (A" (A') (A') (A" (A') (A" (A')
(A" (A') (A') (A') (A') (A" (A') (A" (A') (A"
(A') (A" (A') (A') (A" (A') (A') (A" (A') (A')
(A" (A') (A') (A') (A') (A" (A') (A') (A') (A"
(A') (A" (A') (A') (A" (A') (A" (A') (A') (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A" (A') (A') (A" (A') (A" (A') (A')
(A" (A') (A" (A') (A') (A') (A" (A') (A" (A"
(A') (A') (A') (A" (A') (A" (A" (A" (A') (A"
(A') (A') (A" (A') (A" (A') (A') (A') (A') (A')
(A') (A') (A" (A') (A" (A') (A" (A" (A') (A')
(A') (A') (A" (A') (A') (A') (A" (A" (A') (A')
(A') (A') (A') (A') (A" (A') (A" (A" (A" (A')
(A" (A') (A') (A') (A') (A') (A" (A') (A') (A"
(A') (A') (A') (A" (A') (A" (A') (A') (A') (A"
(A" (A" (A') (A" (A" (A') (A" (A') (A" (A"
(A') (A') (A" (A" (A" (A" (A" (A') (A" (A')
(A') (A" (A') (A" (A') (A') (A" (A') (A" (A')
(A') (A" (A') (A') (A" (A') (A') (A" (A') (A')
(A') (A') (A" (A') (A" (A') (A" (A') (A" (A')
(A') (A') (A') (A') (A') (A') (A') (A') (A') (A')
(A') (A') (A" (A') (A') (A" (A') (A" (A" (A')
(A') (A" (A" (A" (A') (A') (A') (A') (A') (A')
(A') (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RHF) = -536.875743962 A.U. after 15 cycles
NFock= 15 Conv=0.28D-08 -V/T= 2.0023
ExpMin= 4.38D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 12 289
NBasis= 289 NAE= 44 NBE= 44 NFC= 11 NFV= 0
NROrb= 278 NOA= 33 NOB= 33 NVA= 245 NVB= 245
**** Warning!!: The largest alpha MO coefficient is 0.94157472D+02
Disk-based method using ON**2 memory for 33 occupieds at a time.
Permanent disk used for amplitudes= 144484340 words.
Estimated scratch disk usage= 1055829650 words.
Actual scratch disk usage= 932386450 words.
JobTyp=1 Pass 1: I= 12 to 44 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6603523341D-01 E2= -0.2074452823D+00
alpha-beta T2 = 0.3906341737D+00 E2= -0.1276599658D+01
beta-beta T2 = 0.6603523341D-01 E2= -0.2074452823D+00
ANorm= 0.1233979190D+01
E2 = -0.1691490223D+01 EUMP2 = -0.53856723418510D+03
G2DrvN: will do 28 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=111111111111111111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 84.
81 vectors produced by pass 0 Test12= 1.28D-14 1.19D-09 XBig12= 2.42D+01 9.83D-01.
AX will form 81 AO Fock derivatives at one time.
81 vectors produced by pass 1 Test12= 1.28D-14 1.19D-09 XBig12= 1.21D+00 1.74D-01.
81 vectors produced by pass 2 Test12= 1.28D-14 1.19D-09 XBig12= 4.80D-02 3.01D-02.
81 vectors produced by pass 3 Test12= 1.28D-14 1.19D-09 XBig12= 5.16D-04 2.23D-03.
81 vectors produced by pass 4 Test12= 1.28D-14 1.19D-09 XBig12= 3.81D-06 1.76D-04.
81 vectors produced by pass 5 Test12= 1.28D-14 1.19D-09 XBig12= 2.14D-08 1.38D-05.
79 vectors produced by pass 6 Test12= 1.28D-14 1.19D-09 XBig12= 1.15D-10 1.25D-06.
15 vectors produced by pass 7 Test12= 1.28D-14 1.19D-09 XBig12= 5.71D-13 6.61D-08.
3 vectors produced by pass 8 Test12= 1.28D-14 1.19D-09 XBig12= 3.71D-15 7.76D-09.
3 vectors produced by pass 9 Test12= 1.28D-14 1.19D-09 XBig12= 1.40D-15 5.31D-09.
2 vectors produced by pass 10 Test12= 1.28D-14 1.19D-09 XBig12= 5.02D-16 4.11D-09.
InvSVY: IOpt=1 It= 1 EMax= 4.44D-15
Solved reduced A of dimension 588 with 84 vectors.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
MDV= 167772160.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
Reordered first order wavefunction length = 232416800
Warning! MaxDisk= 2147483647 but minimum for overlay 11= 2259503659..
WUsed= 199335358 WInt= 2751401 WEnd= 888131584
Dk804= 647069500. Dk1111= 0. Dk1112= 2057416900.
MaxDsk= 2147483647 LAFull= 232416800 DskLim= 2147483647.
NUsed= 155312643. 2972960491. 2126808180. 1969016396. 1662113829. 1457512117.
In DefCFB: NBatch= 1 ICI= 44 ICA=245 LFMax= 25
Large arrays: LIAPS= 0 LIARS= 414350860 words.
Illegal file or unit passed to FileIO.
FileIO: IOper= 1 IFilNo(1)= 0 Len= 1045000 IPos= 0 Q= 297253176
dumping /fiocom/, unit = 1 NFiles = 98 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 1090266112 FType=2 FMxFil=10000
Number 0 0 0 0 0 0
Base 184708648 6098375 1529265 688128 1151488 5468160
End 184709120 6098432 1529344 688640 1487360 6012233
End1 184709120 6098432 1529344 688640 1487360 6012233
Wr Pntr 184708648 6098375 1529265 688128 1151488 5468160
Rd Pntr 184708648 6098375 1529265 688128 1151488 5468160
Length 472 57 79 512 335872 544073
Number 0 0 0 22 23 501
Base 175832064 738816 866329088 12864000 41140224 23552
End 177668608 772608 1090266112 41139940 157348624 24552
End1 177668608 772608 1090266112 41140224 157348864 24576
Wr Pntr 168816128 738816 184708648 12864000 41140224 23552
Rd Pntr 168816128 738816 184708648 12864000 157348624 23552
Length 1836544 33792 223937024 28275940 116208400 1000
Number 502 503 507 508 511 514
Base 41472 96256 96768 132608 105984 427008
End 43958 96433 97005 132623 109388 468913
End1 44032 96768 97280 133120 109568 468992
Wr Pntr 41472 96256 96768 132608 105984 427008
Rd Pntr 41472 96256 96768 132608 105984 427008
Length 2486 177 237 15 3404 41905
Number 515 516 517 518 520 521
Base 259072 133120 678912 552960 131072 118272
End 426692 258835 686715 678675 131077 118307
End1 427008 259072 687104 678912 131584 118784
Wr Pntr 259072 133120 678912 552960 131072 118272
Rd Pntr 259072 133120 678912 552960 131072 118272
Length 167620 125715 7803 125715 5 35
Number 522 523 524 526 528 530
Base 730624 687104 773120 941568 857088 688640
End 731202 687682 856641 1025089 898993 730545
End1 731648 688128 857088 1025536 899072 730624
Wr Pntr 730624 687104 773120 941568 857088 688640
Rd Pntr 730913 687104 856641 941568 857088 688640
Length 578 578 83521 83521 41905 41905
Number 532 534 536 538 545 547
Base 899584 1025536 1067520 1109504 732160 733184
End 941489 1067441 1109425 1151409 732174 733762
End1 941568 1067520 1109504 1151488 732672 734208
Wr Pntr 899584 1025536 1067520 1109504 732160 733184
Rd Pntr 899584 1025536 1067520 1109504 732174 733184
Length 41905 41905 41905 41905 14 578
Number 548 551 552 559 561 562
Base 1529344 116224 115200 122880 116736 109568
End 1612865 116249 115217 122881 116737 115183
End1 1613312 116736 115712 123392 117248 115200
Wr Pntr 1529344 116224 115200 122880 116736 109568
Rd Pntr 1529344 116224 115200 122880 116736 109568
Length 83521 25 17 1 1 5615
Number 563 565 569 571 575 577
Base 899072 124928 731648 1487360 97792 124416
End 899217 125031 731649 1529265 105764 124442
End1 899584 125440 732160 1529265 105984 124928
Wr Pntr 899072 124928 731648 1487360 97792 124416
Rd Pntr 899072 124928 731648 1487360 97792 124416
Length 145 103 1 41905 7972 26
Number 579 580 581 582 583 584
Base 115712 120832 121856 123904 123392 125440
End 115739 121410 122470 124338 123406 125602
End1 116224 121856 122880 124416 123904 125952
Wr Pntr 115712 120832 121856 123904 123392 125440
Rd Pntr 115712 120832 121856 123904 123392 125440
Length 27 578 614 434 14 162
Number 585 588 589 590 591 592
Base 735232 1821696 1947648 157348864 167910400 177668608
End 738553 1947411 5467668 160868884 168815920 181188628
End1 738816 1947648 5468160 160869376 168816128 181188628
Wr Pntr 735232 1821696 1947648 157348864 167910400 177668608
Rd Pntr 735232 1821696 1947648 157348864 167910400 177668608
Length 3321 125715 3520020 3520020 905520 3520020
Number 593 594 596 598 603 605
Base 181188628 160869376 164389888 44032 131584 132096
End 184708648 164389396 167909908 44034 131585 132097
End1 184708648 164389888 167910400 44544 132096 132608
Wr Pntr 181188628 160869376 164389888 44032 131584 132096
Rd Pntr 181188628 164389396 167909908 44032 131584 132096
Length 3520020 3520020 3520020 2 1 1
Number 606 607 619 631 634 651
Base 772608 732672 125952 1613312 6012233 195118592
End 772753 732817 129893 1758794 6098375 202134356
End1 773120 733184 130048 1759232 6098375 202134528
Wr Pntr 772608 732672 125952 1613312 6012233 202134356
Rd Pntr 772608 732672 125952 1613312 6012233 195118592
Length 145 145 3941 145482 86142 7015764
Number 656 657 658 670 674 685
Base 1759232 184709120 6098432 118784 97280 468992
End 1821193 195118568 12863633 120389 97487 552513
End1 1821696 195118592 12864000 120832 97792 552960
Wr Pntr 1759232 184709120 6098432 118784 97280 468992
Rd Pntr 1759232 184709120 6098432 120389 97280 468992
Length 61961 10409448 6765201 1605 207 83521
Number 694 695 698 761 989 991
Base 734208 130048 117760 117248 24576 37888
End 734786 130913 117922 117249 37076 41169
End1 735232 131072 118272 117760 37376 41472
Wr Pntr 734208 130048 117760 117248 24576 37888
Rd Pntr 734208 130048 117760 117248 24576 41169
Length 578 865 162 1 12500 3281
Number 992 993 994 995 996 997
Base 37376 23040 20480 22528 21504 22016
End 37381 23140 20510 22538 21604 22446
End1 37888 23552 20992 23040 22016 22528
Wr Pntr 37376 23040 20480 22528 21504 22016
Rd Pntr 37381 23140 20510 22538 21604 22446
Length 5 100 30 10 100 430
Number 998 999 9994 9995 9996 9997
Base 20992 44544 451977728 444961792 439756800 434551808
End 21192 95796 866328588 451977556 444961524 439756532
End1 21504 96256 866329088 451977728 444961792 439756800
Wr Pntr 20992 44544 657761548 451977556 444961524 439756532
Rd Pntr 21192 45796 462921078 446029936 439756800 434551808
Length 200 51252 414350860 7015764 5204724 5204724
Number 9998 9999
Base 202134528 168816128
End 434551328 175831892
End1 434551808 175832064
Wr Pntr 434551328 175831892
Rd Pntr 202134528 175831892
Length 232416800 7015764
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 0 WInBlk = 512
defal = F LstWrd = 193024 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 191225 20480 20695 107415 149320 21273
End 193024 20495 21273 149320 191225 107415
End1 193024 20495 21273 149320 191225 107415
Wr Pntr 191225 20480 20695 107415 149320 21273
Rd Pntr 191225 20480 20695 107415 149320 21273
Length 1799 15 578 41905 41905 86142
Number 998
Base 20495
End 20695
End1 20695
Wr Pntr 20495
Rd Pntr 20495
Length 200
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.
电脑系统.JPG
乙酸酯衍生物.png
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内存问题
%mem=160MW 应该太小了
这项设置增大 %mem=16GB 或者更大，16GB应该够了
可是32bit高斯09w中的最大内存貌似只能设置到%mem=1.6GB，这个内存没法调到您说的16GB乃至更大啊？
首先谢谢给出建议，可是32bit高斯09w中的最大内存貌似只能设置到%mem=1.6GB，这个内存没法调到您说的16GB乃至更大啊？
这个我可能一直没注意过，大型计算我一般是在服务器上计算的，windows 基本只做小的计算！
刚查了下，的确内存被限制在2GB以下了！你可以找找服务器，或者linux环境下试试！Windows下有没有其他解决方法我就不清楚了！
祝顺利、
，
你的机器配置不算差，装Linux系统，上64位Gaussian，应该可以搞定
分子结构太大了，在个人电脑上无法进行计算。