遇到这个问题过，输入文件没有问题，问题就是单纯的由于体系稍大导致默认分别的内存不足，你尝试的基组至少是6-31G* 双zeta级别的，试试极小基STO-3G我估计就不会报错了。

解决办法还是需要在提交任务脚本或INPUT里修改MOLCAS_MEM的值，多给些即可。

可以试试修改 MOLCAS_MEM环境变量。
This environment variable controls the size (soft limit) of the work array utilized in the programs that offer dynamic memory. It is specified in Megabytes, i.e.
MOLCAS_MEM=256; export MOLCAS_MEM
will assign 256Mb for the working arrays. It is also possible to use Gb (Tb) to specify memory in Gb or Tb.
    MOLCAS_MEM is undefined -- The default amount of memory (2048Mb), will be allocated for the work arrays.
    MOLCAS_MEM is defined but nonzero -- This amount of memory will be allocated.