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我不是马甲！

木虫 (小有名气)

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金币: 2022.9
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虫号: 439626
注册: 2007-10-17
性别: GG
专业: 物理化学

[交流] 【求助】高斯计算错误！！！

请大家帮忙看看出错在哪里？怎么修改？谢谢！！

%chk=F:\PANH2O\PAN2H2O\out\TS2.chk
%mem=1750mb
%RWF=1,2999MB,2,2999MB,3,2999MB,4,2999MB,5,2999MB,6,2999MB,7,2999MB,8,2999MB
Default route:  MaxDisk=3000MB
-------------------------------------------------------------
#ump2(Direct)/6-31++g(d,p) opt=(ts,noeigen,calcfc,maxcyc=200)
-------------------------------------------------------------
1/5=1,6=200,10=4,11=1,18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1/1,2,3;
4/7=2/1;
5/5=2,38=5/2;
8/6=3,8=1,10=2,19=11,27=393216000,30=-1/1;
9/15=3,27=393216000/6;
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=11,27=393216000,30=-1/11,4;
10/5=1,20=4/2;
。。。。。。
**** Warning!!: The largest beta MO coefficient is  0.48247260D+02

Disk-based method using ON**2 memory for  8 occupieds at a time.
Permanent disk used for amplitudes= 91082361 words.
Estimated scratch disk usage= 220658040 words.
Actual scratch disk usage= 167520120 words.
JobTyp=2 Pass  1:  I=  11 to  18 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
JobTyp=2 Pass  2:  I=  19 to  26 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
JobTyp=2 Pass  3:  I=  27 to  34 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
JobTyp=2 Pass  4:  I=  35 to  41 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
Actual scratch disk usage= 167520120 words.
JobTyp=3 Pass  1:  I=  11 to  18 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
JobTyp=3 Pass  2:  I=  19 to  26 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
JobTyp=3 Pass  3:  I=  27 to  34 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
JobTyp=3 Pass  4:  I=  35 to  41 NPSUse=  1 ParTrn=F ParDer=F DoDerP=T.
(rs|ai) integrals will be sorted in core.
Spin components of T(2) and E(2):
   alpha-alpha T2 =    0.8238513419D-01 E2=    -0.2585933670D+00
   alpha-beta  T2 =    0.4174531006D+00 E2=    -0.1342082110D+01
   beta-beta T2 =    0.8238513419D-01 E2=    -0.2585933670D+00
(S**2,0)=  0.00000D+00          (S**2,1)=  0.00000D+00
E(PUHF)=    -0.65768126039D+03       E(PMP2)=    -0.65954052923D+03
ANorm= 0.1257864607D+01
E2 = -0.1859268844D+01 EUMP2 = -0.65954052923020D+03
G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
Integrals replicated using symmetry in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat=  54 IRICut=    54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
      There are  54 degrees of freedom in the 1st order CPHF.
51 vectors were produced by pass  0.
AX will form  51 AO Fock derivatives at one time.
51 vectors were produced by pass  1.
51 vectors were produced by pass  2.
51 vectors were produced by pass  3.
51 vectors were produced by pass  4.
51 vectors were produced by pass  5.
51 vectors were produced by pass  6.
24 vectors were produced by pass  7.
   3 vectors were produced by pass  8.
Inv2:  IOpt= 1 Iter= 1 AM= 5.39D-15 Conv= 1.00D-12.
Inverted reduced A of dimension  384 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
MDV= 229376000.
Form MO integral derivatives with frozen-active canonical formalism.
Discarding MO integrals.
         Reordered first order wavefunction length = 366130574
Warning!  MaxDisk= 393216000 but minimum for overlay 11=  1199537753..
WUsed= 135941079  WInt=    2382624  WEnd=    133938688
Dk804= 428524067. Dk1111=          0. Dk1112=  1061214050.
MaxDsk= 393216000  LAFull= 366130574  DskLim= 393216000.
NUsed= 64719605. 3035616501. 2191895760. 2071808345. 1758337531. 1549356989.
In DefCFB: NBatch=  1, ICI= 41, ICA=191, LFMax= 28
         Large arrays: LIAPS=          0, LIARS= 483266672 words.
readwa-lseekm

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