#!/bin/bash

#SBATCH --job-name 4c_m1_CT_CT_C_OH
#SBATCH -q primary
#SBATCH -N 1
#SBATCH -n 4
#SBATCH --mem=32G
#SBATCH --constraint=intel
#SBATCH --mail-type=ALL
#SBATCH --mail-user=XXX@YYY.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=CT_CT_C_OH_multiplicity_1
DIR=examples/protonated_fragment__CT_CT_C_OH/src/guassian_runs_multiplicity_1/CT_CT_C_OH_Gaussian_multiplicity_1.txt


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
C        -2.2000    1.2124    0.0000
O         0.7000   -1.2124   -0.0000
O         0.7710    1.1685    0.0000
H        -1.8198   -0.4847   -0.8141
H        -1.8198   -0.4847    0.8141
H        -1.5440    1.9671    0.0000
H        -2.7722    1.2580   -0.8188
H        -2.7722    1.2580    0.8188
H         1.7395    0.9195    0.0000

D 3 2 1 5 S 36 10.0

EOF
