以下是输入文件：
%chk=D:\Gaussian\file\NBO\TS1-ini.chk
%nproc=12
%mem=4GB
#p pop=nbo genecp em=gd3bj pbe1pbe density
#a
0 1
Si 1.15946300 2.83477200 1.22047500
H 2.13830400 3.52475000 2.08571800
O -0.33475600 3.13431100 1.89272400
O 1.20710200 3.52902900 -0.27408100
Si -1.84542700 3.56368900 1.42303400
H -2.27061700 4.76660900 2.17382000
H -1.91851300 3.76209800 -0.04273400
Si 1.26044500 2.96749700 -1.83300400
H 1.87620100 4.02681200 -2.65581500
O 1.99498300 1.53233800 -1.92547400
O -2.91002300 2.36432700 1.85631200
O -0.32863600 2.82798600 -2.34753900
Si -1.28205600 1.50313200 -2.39762900
H -1.11695100 0.75999800 -3.67187900
H -2.69306300 1.89463900 -2.18346200
Si -3.40298400 0.86902400 1.45109900
H -4.14121500 0.29829200 2.59039700
O -4.32561200 0.92744400 0.10496700
O -2.08549400 -0.09208000 1.17219200
O -0.80742300 0.47272200 -1.16335100
Si -1.35840100 -0.74187400 -0.16762600
O -0.02973000 -1.50295200 0.27538300
O -2.48825600 -1.58493300 -1.00152700
Si -5.37723300 0.12614000 -0.87964000
H -4.74302900 -0.04734800 -2.20618500
H -6.62168300 0.92142400 -0.96934000
Si -2.90691300 -3.10789200 -1.48538400
H -3.24990700 -3.04597000 -2.92466500
H -1.80822900 -4.06311900 -1.21476700
O -4.24446600 -3.56117400 -0.63195700
Si -5.22540200 -2.74111700 0.41384100
H -6.38885200 -3.60575200 0.70149100
H -4.46307700 -2.41489500 1.64757000
O -5.77717500 -1.34121200 -0.25001600
Ce 1.81397000 -0.24590400 -0.51615500
K 0.31722800 -0.50059800 2.82076100
O 1.39335400 1.23385300 1.17504600
C 4.69006000 -0.85821900 -2.61866300
H 4.68076300 -0.77599100 -3.70440700
O 3.44870500 -1.42039200 -2.12407700
C 4.65366400 -2.20414700 -2.04387500
H 5.00597900 -2.36023800 -1.02570200
H 4.64574400 -3.07420800 -2.69574600
I 3.66643400 -1.66417100 1.73885200
C 5.22435100 0.32230800 -1.86716200
H 4.60341800 1.20401400 -2.06004300
H 5.24960300 0.12338700 -0.78900600
H 6.24663000 0.53938800 -2.19482000
Si H O K C 0
6-31G(d)
****
I 0
sdd
****
Ce 0
mwb47
****
I 0
sdd
Ce 0
mwb47
以下是报错文件：
******************************Gaussian NBO Version 3.1******************************
/RESON / : Allow strongly delocalized NBO set
Analyzing the SCF density
Job title: #a
Storage needed: 766490 in NPA, 1015881 in NBO (5368696832 available)
Error in SR CORTBL
Error termination via Lnk1e in D:\Software\Gaussian software\Gaussian\G16W\l607.exe at Fri Aug 11 07:54:05 2023.
Job cpu time: 0 days 0 hours 8 minutes 42.0 seconds.
Elapsed time: 0 days 0 hours 8 minutes 39.7 seconds.
File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 7 Scr= 1