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标题: NBO分析报错l612 [打印本页]

作者
Author: xiaobchine 时间: 2020-8-11 15:42
标题: NBO分析报错l612
这是我的输入文件：%nprocshared=16
%chk=int-s1l1-ty-NBO.chk
%mem=16GB
#p M06L/genecp pop=NBO6Read  scrf(smd,solvent=DiChloroEthane)
#geom=check guess=read

Title Card Required

0 1

C H O N F 0
6-311++G(d,p)
****
Pd 0
SDD
****

Pd 0
SDD

$NBO PLOT FILE=int-s1l1-ty-NBO $END

这是我的输出文件：
Electronic spatial extent (au):  <R**2>=       33515.7383
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=             4.2017 Y=          -4.3595 Z=             3.5699  Tot=             7.0288
Quadrupole moment (field-independent basis, Debye-Ang):
XX=          -256.7121 YY=          -345.0076 ZZ=          -288.3922
XY=          -27.3924 XZ=          -28.8191 YZ=             7.4289
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=          39.9919 YY=          -48.3036 ZZ=             8.3117
XY=          -27.3924 XZ=          -28.8191 YZ=             7.4289
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=          234.7039  YYY=          -177.9827  ZZZ=          18.7850  XYY=          151.9291
  XXY=          108.2467  XXZ=          49.3737  XZZ=          -74.7831  YZZ=          -31.8008
  YYZ=          -21.1320  XYZ=          -13.1652
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=       -16851.1481 YYYY=       -16412.0821 ZZZZ=       -4221.9771 XXXY=          609.3781
XXXZ=          -480.9874 YYYX=          -296.3331 YYYZ=          44.4031 ZZZX=          -328.7288
ZZZY=          107.2293 XXYY=       -6647.5889 XXZZ=       -4380.0489 YYZZ=       -3337.4590
XXYZ=          170.7936 YYXZ=          -136.7029 ZZXY=          -226.0619
N-N= 8.025065886204D+03 E-N=-2.296602986040D+04  KE= 2.862762509823D+03
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Tue Aug 11 15:29:54 2020, MaxMem=  2147483648 cpu:       17.0
(Enter /share/apps/gauss/G09D01/g09/l612.exe)
Running external command "gaunbo6 R"
      input file    "/state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EIn"
      output file    "/state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EOu"
      message file    "/state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EMs"
      fchk file       "/state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EFC"
      mat. el file    "/state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EUF"

Writing Wrt12E file "/state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EUF"
Gaussian matrix elements                                        Version 1 NLab= 7 Len12L=8 Len4L=8
Write GAUSSIAN SCALARS             from file 501 offset          0 to matrix element file.
Write OVERLAP                      from file 514 offset          0 to matrix element file.
Write CORE HAMILTONIAN ALPHA       from file 515 offset          0 to matrix element file.
Write CORE HAMILTONIAN BETA       from file 515 offset    861328 to matrix element file.
Write KINETIC ENERGY                from file 516 offset          0 to matrix element file.
Write ORTHOGONAL BASIS             from file 685 offset          0 to matrix element file.
Write DIPOLE INTEGRALS             from file 518 offset          0 to matrix element file.
Array DIP VEL INTEGRALS             on  file 572 does not exist.
Array R X DEL INTEGRALS             on  file 572 does not exist.
Write ALPHA ORBITAL ENERGIES       from file    0 offset          0 to matrix element file.
Write ALPHA MO COEFFICIENTS       from file 10524 offset          0 to matrix element file.
Write ALPHA DENSITY MATRIX          from file    0 offset          0 to matrix element file.
Write ALPHA SCF DENSITY MATRIX    from file 10528 offset          0 to matrix element file.
Write ALPHA FOCK MATRIX             from file 10536 offset          0 to matrix element file.
No 2e integrals to process.
Read Unf file /state/partition1/xiaob/int-s1l1-ty-NBO/Gau-70032.EUF:
Label Gaussian matrix elements                                        IVers= 1 NLab= 7 Version=ES64L-G09RevD.01
Title Title Card Required
NAtoms= 74 NBasis=  1312 NBsUse=  1302 ICharg=    0 Multip=    1 NE= 390 Len12L=8 Len4L=8
Label GAUSSIAN SCALARS                                              NI= 1 NR= 1 NTot=    8 LenBuf= 2000 N= 1000    1    1    1    1
Label OVERLAP                                                       NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0
Label CORE HAMILTONIAN ALPHA                                        NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0
Label CORE HAMILTONIAN BETA                                           NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0

Label KINETIC ENERGY                                                 NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0
Label ORTHOGONAL BASIS                                              NI= 0 NR= 1 NTot= 1708224 LenBuf= 4000 N= 1312 1302    0    0    0
Label DIPOLE INTEGRALS                                              NI= 0 NR= 1 NTot= 2583984 LenBuf= 4000 N= -1312 1312    3    0    0
Label ALPHA ORBITAL ENERGIES                                        NI= 0 NR= 1 NTot= 1302 LenBuf= 4000 N= 1302    0    0    0    0
Label ALPHA MO COEFFICIENTS                                           NI= 0 NR= 1 NTot= 1708224 LenBuf= 4000 N= 1312 1302    0    0    0
Store file  524 Len= 1708224.
Label ALPHA DENSITY MATRIX                                           NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0
Store file  528 Len=  861328.
Label ALPHA SCF DENSITY MATRIX                                        NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0
Label ALPHA FOCK MATRIX                                              NI= 0 NR= 1 NTot=  861328 LenBuf= 4000 N= -1312 1312    0    0    0
Store file  536 Len=  861328.
External program failed.
Error termination via Lnk1e in /share/apps/gauss/G09D01/g09/l612.exe at Tue Aug 11 15:29:57 2020.
Job cpu time:    0 days  3 hours  8 minutes  8.4 seconds.
File lengths (MBytes):  RWF= 1417 Int=    0 D2E=    0 Chk= 116 Scr=    1
(END)

十分感谢

作者
Author: sobereva 时间: 2020-8-12 07:30
跑个简单体系，如果也有这个问题，应当是NBO配置不当，仔细看自带的安装说明。

作者
Author: xiaobchine 时间: 2020-8-13 08:07
谢谢老师，麻烦您了

作者
Author: Scarlett-ww 时间: 2020-10-8 20:48
本帖最后由 Scarlett-ww 于 2020-10-8 20:49 编辑

xiaobchine 发表于 2020-8-13 08:07
谢谢老师，麻烦您了

你可以尝试修改一下路径。我安装时也遇到了这种报错，后来修改了路径，任务正常结束。
NBO直接解压到用户目录下（我的是NBO7）。
参照Sob老师的帖子，在~/.bashrc中加入export PATH=$PATH:~/NBO/nbo7/bin
在NBO/nbo7/bin/gaunbo6脚本中（因为我的G09 E.01版本，如果你的是G16 C.01后的，改gaunbo7）setenv BINDIR后为 ~/NBO/nbo7/bin

作者
Author: xiaobchine 时间: 2020-12-2 22:34

Scarlett-ww 发表于 2020-10-8 20:48
你可以尝试修改一下路径。我安装时也遇到了这种报错，后来修改了路径，任务正常结束。
NBO直接解压到用 ...

谢谢老师

作者
Author: blankb 时间: 2023-6-1 10:23
我遇到了类似的问题，最后发现gaunbo使用的tcsh，但是我的没有装，sudo apt-get install tcsh，就能解决问题了，当然路径之类的也要设置好

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