free(): invalid pointer Error

[Lapsis-glitch]

Hi!
I have been trying to get QCxMS to run on a couple of workstations and keep running into this error when trying to perform the production runs with either pqcxms or with qcxms --prod in the individual folders:

free(): invalid pointer

Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0 0x15160434208f in ???
at /build/glibc-wuryBv/glibc-2.31/signal/../sysdeps/unix/sysv/linux/x86_64/sigaction.c:0
#1 0x15160434200b in __GI_raise
at ../sysdeps/unix/sysv/linux/raise.c:51
#2 0x151604321858 in __GI_abort
at /build/glibc-wuryBv/glibc-2.31/stdlib/abort.c:79
#3 0x15160438c26d in __libc_message
at ../sysdeps/posix/libc_fatal.c:155
#4 0x1516043942fb in malloc_printerr
at /build/glibc-wuryBv/glibc-2.31/malloc/malloc.c:5347
#5 0x151604395b2b in _int_free
at /build/glibc-wuryBv/glibc-2.31/malloc/malloc.c:4173
#6 0x55770d40305e in ???
#7 0x55770d3ce536 in ???
#8 0x55770d3c8060 in ???
#9 0x151604323082 in __libc_start_main
at ../csu/libc-start.c:308
#10 0x55770d3c8090 in ???

I increased the OMP stack size and used ulimit -s unlimited but still get the crashes. I tried compiling from scratch (with gcc) from the master branch, but the results are the same as with the conda version, even on different machines. I tried it on ubuntu 20.04, ubuntu 22.04, as well as clear linux 40130. I attached the input and output files below.

Can you help me try to pin down the source of the error?

qcxms.in.txt
qcxms.out.txt
start.xyz.txt