Add outputs starting with letters from 'a' up to 'h'

geem-lab · Oct 20, 2021 · fccd153 · fccd153
commit fccd153
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diff --git a/acetate/DLPNO-CCSD(T)/cc-pVTZ/acetate.out b/acetate/DLPNO-CCSD(T)/cc-pVTZ/acetate.out
diff --git a/acetate/DLPNO-CCSD(T)/cc-pVTZ/[email protected] b/acetate/DLPNO-CCSD(T)/cc-pVTZ/[email protected]
diff --git a/acetate/DLPNO-CCSD(T)/cc-pVTZ/acetic_acid.out b/acetate/DLPNO-CCSD(T)/cc-pVTZ/acetic_acid.out
diff --git a/acetate/DLPNO-CCSD(T)/cc-pVTZ/[email protected] b/acetate/DLPNO-CCSD(T)/cc-pVTZ/[email protected]
diff --git a/acetate/PBEh-3c/acetate.out b/acetate/PBEh-3c/acetate.out
diff --git a/acetate/PBEh-3c/[email protected] b/acetate/PBEh-3c/[email protected]
diff --git a/acetate/PBEh-3c/acetic_acid.out b/acetate/PBEh-3c/acetic_acid.out
diff --git a/acetate/PBEh-3c/[email protected] b/acetate/PBEh-3c/[email protected]
diff --git a/acetate/UM06-2X/6-311++G(d,p)/acetate.out b/acetate/UM06-2X/6-311++G(d,p)/acetate.out
diff --git a/acetate/UM06-2X/6-311++G(d,p)/[email protected] b/acetate/UM06-2X/6-311++G(d,p)/[email protected]
diff --git a/acetate/UM06-2X/6-311++G(d,p)/acetic_acid.out b/acetate/UM06-2X/6-311++G(d,p)/acetic_acid.out
diff --git a/acetate/UM06-2X/6-311++G(d,p)/[email protected] b/acetate/UM06-2X/6-311++G(d,p)/[email protected]
diff --git a/amide/singlet/dmtca.out b/amide/singlet/dmtca.out
diff --git a/amide/singlet/dmtca.xtb.out b/amide/singlet/dmtca.xtb.out
diff --git a/ammonia/BP86-D4-gCP/6-311G(3df,3pd)/NH3.out b/ammonia/BP86-D4-gCP/6-311G(3df,3pd)/NH3.out
diff --git a/ammonia/BP86-D4-gCP/6-311G(3df,3pd)/NH3‡.out b/ammonia/BP86-D4-gCP/6-311G(3df,3pd)/NH3‡.out
diff --git a/ammonia/BP86-D4-gCP/def2-TZVP/NH3-sp.out b/ammonia/BP86-D4-gCP/def2-TZVP/NH3-sp.out
diff --git a/ammonia/BP86-D4-gCP/def2-TZVP/NH3.out b/ammonia/BP86-D4-gCP/def2-TZVP/NH3.out
diff --git a/ammonia/BP86-D4-gCP/def2-TZVP/NH3‡-sp.out b/ammonia/BP86-D4-gCP/def2-TZVP/NH3‡-sp.out
diff --git a/ammonia/BP86-D4-gCP/def2-TZVP/NH3‡.out b/ammonia/BP86-D4-gCP/def2-TZVP/NH3‡.out
diff --git a/ammonia/CCSD(T)/cc-pVTZ/NH3.out b/ammonia/CCSD(T)/cc-pVTZ/NH3.out
diff --git a/ammonia/CCSD(T)/cc-pVTZ/NH3‡.out b/ammonia/CCSD(T)/cc-pVTZ/NH3‡.out
diff --git a/ammonia/MP2/6-311G(3df,3pd)/NH3-sp.out b/ammonia/MP2/6-311G(3df,3pd)/NH3-sp.out
diff --git a/ammonia/MP2/6-311G(3df,3pd)/NH3.out b/ammonia/MP2/6-311G(3df,3pd)/NH3.out
diff --git a/ammonia/MP2/6-311G(3df,3pd)/NH3‡-sp.out b/ammonia/MP2/6-311G(3df,3pd)/NH3‡-sp.out
diff --git a/ammonia/MP2/6-311G(3df,3pd)/NH3‡.out b/ammonia/MP2/6-311G(3df,3pd)/NH3‡.out
diff --git a/ammonia/MP2/6-311G(d,p)/NH3.out b/ammonia/MP2/6-311G(d,p)/NH3.out
diff --git a/ammonia/MP2/6-311G(d,p)/NH3‡.out b/ammonia/MP2/6-311G(d,p)/NH3‡.out
diff --git a/ammonia/MP2/def2-TZVP/NH3.out b/ammonia/MP2/def2-TZVP/NH3.out
diff --git a/ammonia/MP2/def2-TZVP/NH3‡.out b/ammonia/MP2/def2-TZVP/NH3‡.out
diff --git a/ammonia/MP2/def2-TZVPP/NH3.out b/ammonia/MP2/def2-TZVPP/NH3.out
diff --git a/ammonia/MP2/def2-TZVPP/NH3‡.out b/ammonia/MP2/def2-TZVPP/NH3‡.out
diff --git a/ammonia/MP2/ma-def2-TZVP/NH3.out b/ammonia/MP2/ma-def2-TZVP/NH3.out
diff --git a/ammonia/MP2/ma-def2-TZVP/NH3‡.out b/ammonia/MP2/ma-def2-TZVP/NH3‡.out
diff --git a/ammonia/MP2/ma-def2-TZVPP/NH3.out b/ammonia/MP2/ma-def2-TZVPP/NH3.out
diff --git a/ammonia/MP2/ma-def2-TZVPP/NH3‡.out b/ammonia/MP2/ma-def2-TZVPP/NH3‡.out
diff --git a/ammonia/revPBE-D4-gCP/6-311G(3df,3pd)/NH3.out b/ammonia/revPBE-D4-gCP/6-311G(3df,3pd)/NH3.out
diff --git a/ammonia/revPBE-D4-gCP/6-311G(3df,3pd)/NH3‡.out b/ammonia/revPBE-D4-gCP/6-311G(3df,3pd)/NH3‡.out
diff --git a/ammonia/revPBE-D4-gCP/def2-TZVP/NH3.out b/ammonia/revPBE-D4-gCP/def2-TZVP/NH3.out
diff --git a/ammonia/revPBE-D4-gCP/def2-TZVP/NH3‡.out b/ammonia/revPBE-D4-gCP/def2-TZVP/NH3‡.out
diff --git a/ammonia/ωB97X-D4-gCP/def2-TZVP/NH3.out b/ammonia/ωB97X-D4-gCP/def2-TZVP/NH3.out
diff --git a/ammonia/ωB97X-D4-gCP/def2-TZVP/NH3‡.out b/ammonia/ωB97X-D4-gCP/def2-TZVP/NH3‡.out
diff --git a/co2-hydration/co2-hydration.out b/co2-hydration/co2-hydration.out
diff --git a/ethane/B97-3c/eclipsed.out b/ethane/B97-3c/eclipsed.out
diff --git a/ethane/B97-3c/staggered.out b/ethane/B97-3c/staggered.out
diff --git a/ethane/UMP2/6-311G(3df,3pd)/eclipsed.out b/ethane/UMP2/6-311G(3df,3pd)/eclipsed.out
diff --git a/ethane/UMP2/6-311G(3df,3pd)/staggered.out b/ethane/UMP2/6-311G(3df,3pd)/staggered.out
diff --git a/ethane/UMP2/6-311G(d,p)/eclipsed.out b/ethane/UMP2/6-311G(d,p)/eclipsed.out
diff --git a/ethane/UMP2/6-311G(d,p)/staggered.out b/ethane/UMP2/6-311G(d,p)/staggered.out
diff --git a/gases@water/argon/BLYP-D4/def2-TZVP/argon.out b/gases@water/argon/BLYP-D4/def2-TZVP/argon.out
diff --git a/gases@water/argon/BLYP-D4/def2-TZVP/[email protected] b/gases@water/argon/BLYP-D4/def2-TZVP/[email protected]
diff --git a/gases@water/argon/DLPNO-CCSD(T)/cc-pVTZ/argon.out b/gases@water/argon/DLPNO-CCSD(T)/cc-pVTZ/argon.out
diff --git a/gases@water/argon/DLPNO-CCSD(T)/cc-pVTZ/[email protected] b/gases@water/argon/DLPNO-CCSD(T)/cc-pVTZ/[email protected]
diff --git a/gases@water/dihydrogen/BLYP-D4/def2-TZVP/dihydrogen.out b/gases@water/dihydrogen/BLYP-D4/def2-TZVP/dihydrogen.out
diff --git a/gases@water/dihydrogen/BLYP-D4/def2-TZVP/[email protected] b/gases@water/dihydrogen/BLYP-D4/def2-TZVP/[email protected]
diff --git a/gases@water/dioxygen/BLYP-D4/def2-TZVP/dioxygen.out b/gases@water/dioxygen/BLYP-D4/def2-TZVP/dioxygen.out
diff --git a/gases@water/dioxygen/BLYP-D4/def2-TZVP/[email protected] b/gases@water/dioxygen/BLYP-D4/def2-TZVP/[email protected]
diff --git a/gases@water/helium/BLYP-D4/def2-TZVP/helium.out b/gases@water/helium/BLYP-D4/def2-TZVP/helium.out
diff --git a/gases@water/helium/BLYP-D4/def2-TZVP/[email protected] b/gases@water/helium/BLYP-D4/def2-TZVP/[email protected]
diff --git a/gases@water/helium/BLYP-D4/def2-TZVP/[email protected] b/gases@water/helium/BLYP-D4/def2-TZVP/[email protected]
@@ -0,0 +1,24 @@
+----------------------------------------------- 
+  Element       SASA      Sigma Z        Total  
+     Z         Ang**2 cal/Ang**2/mol   kcal/mol 
+----------------------------------------------- 
+      He        40.715       0.000       0.000
+
+ Subtotal:      40.715                   0.000
+ -----------------------------------------------
+
+  Elements    COT*SASA   Sigma Z,Z'     Total   
+    Z,Z'       Ang**2  cal/Ang**2/mol kcal/mol  
+ ---------------------------------------------- 
+
+ Subtotal:                               0.000
+ ---------------------------------------------- 
+
+ NONAQUEOUS SOLVENT CONTRIBUTION (kcal/mol):
+ (proportional to SASA, atomic number independent)
+ ---------------------------------------------- 
+ Subtotal:                               0.000
+ ---------------------------------------------- 
+
+ CDS TOTAL (kcal/mol):                   0.000
+...............................................................................