Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data	(revision d038008a23ee260902a7495286a799564fc2f166)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data	(revision 0f9726f4346a5859e5febd7a52e400e02be30b61)
@@ -1,22 +1,22 @@
 # ATOMDATA	Id	type	x=3	u=3	F=3
 # Box	20	0	0	0	20	0	0	0	20
-1	C	5.89	6.513	5.89	0	0	0	-0.00161434	-0.00490854	-1.10363e-13	
-2	C	7.139	5.63	5.89	0	0	0	-0.00299896	0.00787442	-1.50393e-13	
-3	H	5.89	7.142	5	0	0	0	-0.00213528	-0.000289904	0.00251064	
-4	H	5.89	7.142	6.78	0	0	0	-0.00213528	-0.000289904	-0.00251064	
-5	H	7.139	5	5	0	0	0	0.000254991	-0.000726836	0.00279816	
-6	H	7.139	5	6.78	0	0	0	0.000254991	-0.000726836	-0.00279816	
-7	C	8.388	6.513	5.89	0	0	0	-0.000234367	-0.0118817	-1.63896e-13	
-8	C	9.638	5.63	5.89	0	0	0	0.000234232	0.0115391	-1.55075e-13	
-9	H	8.388	7.142	5	0	0	0	-5.97387e-05	0.000821868	0.00242643	
-10	H	8.388	7.142	6.78	0	0	0	-5.97387e-05	0.000821868	-0.00242643	
-11	H	9.638	5	5	0	0	0	5.95858e-05	-0.000650729	0.00254668	
-12	H	9.638	5	6.78	0	0	0	5.95858e-05	-0.000650729	-0.00254668	
-13	C	10.887	6.513	5.89	0	0	0	0.00299486	-0.00822198	-1.35513e-13	
-14	C	12.136	5.63	5.89	0	0	0	0.0016146	0.00459057	-1.39521e-13	
-15	H	10.887	7.142	5	0	0	0	-0.00025431	0.000898036	0.00267787	
-16	H	10.887	7.142	6.78	0	0	0	-0.00025431	0.000898036	-0.00267787	
-17	H	12.136	5	5	0	0	0	0.00213567	0.000462277	0.00263267	
-18	H	12.136	5	6.78	0	0	0	0.00213567	0.000462277	-0.00263267	
-19	H	5	5.884	5.89	0	0	0	-0.000456201	0.00402573	-9.8489e-16	
-20	H	13.026	6.259	5.89	0	0	0	0.00045834	-0.00404705	-5.79475e-16	
+1	C	5.89	6.513	5.89	0	0	0	6.79302e-17	4.11253e-16	4.40629e-17	
+2	C	7.139	5.63	5.89	0	0	0	2.3133e-16	5.5813e-16	7.0776e-16	
+3	H	5.89	7.142	5	0	0	0	-1.19566e-16	2.93752e-16	-7.34381e-18	
+4	H	5.89	7.142	6.78	0	0	0	-1.11626e-15	9.69383e-16	4.70004e-16	
+5	H	7.139	5	5	0	0	0	5.14067e-16	1.29251e-15	-3.0844e-16	
+6	H	7.139	5	6.78	0	0	0	7.01334e-16	5.28754e-16	1.20438e-15	
+7	C	8.388	6.513	5.89	0	0	0	-1.17501e-15	6.46255e-16	4.84691e-16	
+8	C	9.638	5.63	5.89	0	0	0	7.96803e-16	4.99379e-16	4.70004e-16	
+9	H	8.388	7.142	5	0	0	0	-1.37329e-15	-3.52503e-16	1.58626e-15	
+10	H	8.388	7.142	6.78	0	0	0	4.05745e-16	5.5813e-16	1.08688e-15	
+11	H	9.638	5	5	0	0	0	7.27037e-16	-0	2.35002e-16	
+12	H	9.638	5	6.78	0	0	0	-4.70004e-16	-2.35002e-16	5.80161e-16	
+13	C	10.887	6.513	5.89	0	0	0	1.29251e-15	-2.23252e-15	1.17501e-16	
+14	C	12.136	5.63	5.89	0	0	0	-7.34381e-16	1.17501e-16	2.20314e-17	
+15	H	10.887	7.142	5	0	0	0	1.21907e-15	1.17501e-16	2.35002e-16	
+16	H	10.887	7.142	6.78	0	0	0	5.43442e-16	-5.5813e-16	1.17501e-16	
+17	H	12.136	5	5	0	0	0	-4.84691e-16	2.35002e-16	7.05006e-16	
+18	H	12.136	5	6.78	0	0	0	6.60943e-17	9.98758e-16	-2.93752e-16	
+19	H	5	5.884	5.89	0	0	0	-2.05627e-16	1.70376e-15	5.5813e-16	
+20	H	13.026	6.259	5.89	0	0	0	-2.93752e-16	-4.77348e-16	5.14067e-17	
Index: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data
===================================================================
--- tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data	(revision d038008a23ee260902a7495286a799564fc2f166)
+++ tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data	(revision 0f9726f4346a5859e5febd7a52e400e02be30b61)
@@ -1,22 +1,22 @@
 # ATOMDATA	Id	type	x=3	u=3	F=3
 # Box	20	0	0	0	20	0	0	0	20
-1	C	5.89	6.513	5.89	0	0	0	-0.00161434	-0.00490854	-1.10584e-13	
-2	C	7.139	5.63	5.89	0	0	0	-0.00299896	0.00787442	-1.51277e-13	
-3	H	5.89	7.142	5	0	0	0	-0.00213528	-0.000289904	0.00251064	
-4	H	5.89	7.142	6.78	0	0	0	-0.00213528	-0.000289904	-0.00251064	
-5	H	7.139	5	5	0	0	0	0.000254991	-0.000726836	0.00279816	
-6	H	7.139	5	6.78	0	0	0	0.000254991	-0.000726836	-0.00279816	
-7	C	8.388	6.513	5.89	0	0	0	-0.000234367	-0.0118817	-1.64909e-13	
-8	C	9.638	5.63	5.89	0	0	0	0.000234232	0.0115391	-1.55457e-13	
-9	H	8.388	7.142	5	0	0	0	-5.97387e-05	0.000821868	0.00242643	
-10	H	8.388	7.142	6.78	0	0	0	-5.97387e-05	0.000821868	-0.00242643	
-11	H	9.638	5	5	0	0	0	5.95858e-05	-0.000650729	0.00254668	
-12	H	9.638	5	6.78	0	0	0	5.95858e-05	-0.000650729	-0.00254668	
-13	C	10.887	6.513	5.89	0	0	0	0.00299486	-0.00822198	-1.35631e-13	
-14	C	12.136	5.63	5.89	0	0	0	0.0016146	0.00459057	-1.39484e-13	
-15	H	10.887	7.142	5	0	0	0	-0.00025431	0.000898036	0.00267787	
-16	H	10.887	7.142	6.78	0	0	0	-0.00025431	0.000898036	-0.00267787	
-17	H	12.136	5	5	0	0	0	0.00213567	0.000462277	0.00263267	
-18	H	12.136	5	6.78	0	0	0	0.00213567	0.000462277	-0.00263267	
-19	H	5	5.884	5.89	0	0	0	-0.000456201	0.00402573	-1.63115e-15	
-20	H	13.026	6.259	5.89	0	0	0	0.00045834	-0.00404705	-4.39943e-16	
+1	C	5.89	6.513	5.89	0	0	0	6.46255e-16	1.76251e-16	-1.76251e-16	
+2	C	7.139	5.63	5.89	0	0	0	-2.93752e-16	-1.46876e-16	-1.76251e-16	
+3	H	5.89	7.142	5	0	0	0	8.81257e-16	-5.87505e-17	1.17501e-16	
+4	H	5.89	7.142	6.78	0	0	0	-6.31568e-16	3.37815e-16	2.05627e-16	
+5	H	7.139	5	5	0	0	0	1.17501e-16	1.76251e-16	-4.11253e-16	
+6	H	7.139	5	6.78	0	0	0	-3.23128e-16	-0	3.23128e-16	
+7	C	8.388	6.513	5.89	0	0	0	-2.24721e-15	-1.17501e-16	-5.28754e-16	
+8	C	9.638	5.63	5.89	0	0	0	1.90939e-16	1.46876e-17	8.81257e-17	
+9	H	8.388	7.142	5	0	0	0	-1.99752e-15	-5.87505e-16	-1.76251e-16	
+10	H	8.388	7.142	6.78	0	0	0	-1.32189e-16	7.78444e-16	1.11626e-15	
+11	H	9.638	5	5	0	0	0	2.35002e-16	-2.35002e-16	-1.76251e-16	
+12	H	9.638	5	6.78	0	0	0	-4.40629e-17	-2.93752e-17	-8.81257e-17	
+13	C	10.887	6.513	5.89	0	0	0	1.17501e-15	-2.93752e-17	-0	
+14	C	12.136	5.63	5.89	0	0	0	1.76251e-16	-3.52503e-16	5.87505e-17	
+15	H	10.887	7.142	5	0	0	0	1.27782e-15	3.52503e-16	-2.93752e-16	
+16	H	10.887	7.142	6.78	0	0	0	8.6657e-16	2.93752e-16	2.35002e-16	
+17	H	12.136	5	5	0	0	0	2.93752e-17	-1.17501e-16	-0	
+18	H	12.136	5	6.78	0	0	0	-0	-1.46876e-16	-0	
+19	H	5	5.884	5.89	0	0	0	1.11626e-15	2.05627e-16	-8.81257e-17	
+20	H	13.026	6.259	5.89	0	0	0	8.81257e-17	-1.46876e-16	1.90939e-16	
