#!/bin/bash

#SBATCH --job-name 4c_m1_HC_CT_CT_HC
#SBATCH -q primary
#SBATCH -N 1
#SBATCH -n 4
#SBATCH --mem=32G
#SBATCH --constraint=intel
#SBATCH --mail-type=ALL
#SBATCH --mail-user=bc118@wayne.edu
#SBATCH -o output_%j.out
#SBATCH -e errors_%j.err
#SBATCH -t 168:0:0

echo  "Running on host" hostname
echo  "Time is" date

source ~/.bashrc

module swap gnu7 intel/2019


JOB=HC_CT_CT_HC_multiplicity_1
DIR=/wsu/home/hf/hf68/hf6839/Simulations/heavy_metals_reuse/dihedrals/gaussian/ethane_HC_CT_CT_HC/multiplicity_1/guassian_runs


g16<< EOF > $DIR/$JOB.log




%chk=$JOB.chk
%nproc=4
%mem=32GB
# opt=modredundant UHF/6-31G* SCF=(MaxCycle=1000) Geom=PrintInputOrient

Dihedral Scan at UHF/6-31G*

0 1
C          0.0000    0.0000    0.0000
C         -1.5000    0.0000    0.0000
H          0.3256   -0.9455    0.0000
H          0.3256    0.4728   -0.8188
H          0.3256    0.4728    0.8188
H         -1.8256    0.9455   -0.0000
H         -1.8256   -0.4728   -0.8188
H         -1.8256   -0.4728    0.8188

D 3 1 2 6 S 36 10.0

EOF
