Abins: update Gaussian, DMOL3 test data

See commit notes for CASTEP data update

Testing/Data/UnitTest/BENZENE4_g03_win_LoadGAUSSIAN_data.txt.md5

-68fd5ac687188f790920da484024ed16
+4696883eeecf062fba4577ed3b0f259e

Testing/Data/UnitTest/BENZENE4_g09_win_LoadGAUSSIAN_data.txt.md5

-d1e8191bb1a000b9634a7bcbab879c88
+ce0d7f8e7c31c1f94502a16f6c3f48c0

Testing/Data/UnitTest/C6H5Cl_LoadGAUSSIAN_data.txt.md5

-5b62b6581b4b5d085b5e2ccdd25dd061
+2f667ee3b78352b19624a52e72af91fa

Testing/Data/UnitTest/LTA_40_O2_LoadDMOL3_data.txt.md5

-145ff9b579450f4c5046296e879b311d
+affa8e3bf7262f62242c9ab9649ef87b

Testing/Data/UnitTest/Na2SiF6_LoadDMOL3_data.txt.md5

-2694b5f494bf7d2bae55ffe3f80f80fb
+adf7b3c998a8f92eb6d393f88ef42417