Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energy.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-117.6119094039
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.energyfragment.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
@@ -0,0 +1,2 @@
+Time		Total
+0.000000e+00	-2.668738e-03	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forcefragment.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
@@ -0,0 +1,12 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601323e-04	1.492910e-04	5.619500e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-8.601323e-04	1.492910e-04	-5.619500e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	-5.596660e-04	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	7.000000e-10	-7.513966e-04	5.596660e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599288e-04	1.493463e-04	5.617537e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	8.599288e-04	1.493463e-04	-5.617537e-04	
+0.000000e+00	2.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-1.159796e-03	-4.415382e-04	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	2.642373e-03	6.243487e-03	0.000000e+00	
+0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	0.000000e+00	-3.932000e-07	-3.780825e-03	0.000000e+00	
+0.000000e+00	1.000000e+00	1.249276e+00	0.000000e+00	0.000000e+00	-2.639014e-03	6.241208e-03	0.000000e+00	
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.forces.all	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
@@ -0,0 +1,673 @@
+Type	No		Pos0		Pos1		Pos2		Total0		Total1		Total2
+0	0	3.389953664	4.642000000	2.500000000	0.0031416095	0.0008887675	-0.0044892832
+0	1	3.389953664	4.642000000	4.280000000	0.0031416095	0.0008887675	0.0044892832
+0	2	2.500000000	3.383349162	3.390000000	0.0001212931	-0.0068430064	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	0.0000009156	0.0007135508	0.0053769636
+0	4	4.639253664	2.500000000	2.500000000	0.0000009156	0.0007135508	-0.0053769636
+0	5	5.888457664	4.642000000	2.500000000	-0.0031443394	0.0008890936	-0.0044894434
+0	6	5.888457664	4.642000000	4.280000000	-0.0031443394	0.0008890936	0.0044894434
+0	7	6.778457664	3.383300000	3.390000000	-0.0000902233	-0.0068739500	-0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0058035223	0.0040143213	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	0.0000338030	0.0006975015	-0.0000000000
+1	2	5.888457664	4.012700000	3.390000000	-0.0058647664	0.0040223098	-0.0000000000
+MeanForce:	0.00560369673798
+0	0	3.389953664	4.642000000	2.500000000	0.0031416160	0.0008887655	-0.0044892820
+0	1	3.389953664	4.642000000	4.280000000	0.0031416160	0.0008887655	0.0044892820
+0	2	2.500000000	3.383349162	3.390000000	0.0001213108	-0.0068430012	-0.0000000000
+0	3	4.639253664	2.500000000	4.280000000	0.0000009156	0.0007135567	0.0053769609
+0	4	4.639253664	2.500000000	2.500000000	0.0000009156	0.0007135567	-0.0053769609
+0	5	5.888457664	4.642000000	2.500000000	-0.0031443459	0.0008890916	-0.0044894422
+0	6	5.888457664	4.642000000	4.280000000	-0.0031443459	0.0008890916	0.0044894422
+0	7	6.778457664	3.383300000	3.390000000	-0.0000902411	-0.0068739447	0.0000000000
+1	0	3.389953664	4.012700000	3.390000000	0.0058036040	0.0040143131	-0.0000000000
+1	1	4.639253664	3.129300000	3.390000000	0.0000338031	0.0006975035	-0.0000000000
+1	2	5.888457664	4.012700000	3.390000000	-0.0058648482	0.0040223016	-0.0000000000
+MeanForce:	0.00560370793394
+0	0	3.389953664	4.642000000	2.500000000	0.0030496704	0.0011598213	-0.0054379156
+0	1	3.389953664	4.642000000	4.280000000	0.0034461414	0.0014753138	0.0055972634
+0	2	2.500000000	3.383349162	3.390000000	-0.0000417739	-0.0071478574	-0.0003604425
+0	3	4.639253664	2.500000000	4.280000000	0.0004503431	0.0008935391	0.0051940890
+0	4	4.639253664	2.500000000	2.500000000	0.0000302373	0.0007312552	-0.0054494569
+0	5	5.888457664	4.642000000	2.500000000	-0.0031711121	0.0010231870	-0.0046137062
+0	6	5.888457664	4.642000000	4.280000000	-0.0029707053	0.0005479372	0.0039009286
+0	7	6.778457664	3.383300000	3.390000000	0.0000805001	-0.0069634901	0.0000683379
+1	0	3.389953664	4.012700000	3.390000000	0.0055011446	0.0038291761	0.0000154944
+1	1	4.639253664	3.129300000	3.390000000	-0.0000488702	0.0002592212	0.0002277778
+1	2	5.888457664	4.012700000	3.390000000	-0.0063255753	0.0041918968	0.0008576301
+MeanForce:	0.00575459055318
+0	0	3.389953664	4.642000000	2.500000000	0.0033529568	0.0012569562	-0.0054254306
+0	1	3.389953664	4.642000000	4.280000000	0.0033698495	-0.0003115769	0.0028160514
+0	2	2.500000000	3.383349162	3.390000000	0.0008654578	-0.0065738216	-0.0002024080
+0	3	4.639253664	2.500000000	4.280000000	-0.0001044686	0.0011325140	0.0044633231
+0	4	4.639253664	2.500000000	2.500000000	0.0001144760	-0.0002143304	-0.0063341380
+0	5	5.888457664	4.642000000	2.500000000	-0.0033944458	0.0017631055	-0.0056966181
+0	6	5.888457664	4.642000000	4.280000000	-0.0034236803	0.0012232172	0.0050668700
+0	7	6.778457664	3.383300000	3.390000000	0.0002717995	-0.0074305436	0.0000600657
+1	0	3.389953664	4.012700000	3.390000000	0.0040553110	0.0047015525	0.0030363237
+1	1	4.639253664	3.129300000	3.390000000	0.0009008289	0.0015847603	0.0017663070
+1	2	5.888457664	4.012700000	3.390000000	-0.0060080849	0.0028681667	0.0004496539
+MeanForce:	0.00592162025572
+0	0	3.389953664	4.642000000	2.500000000	0.0032748585	0.0005750934	-0.0042660425
+0	1	3.389953664	4.642000000	4.280000000	0.0029833463	0.0000915002	0.0033074627
+0	2	2.500000000	3.383349162	3.390000000	0.0011586759	-0.0064635434	0.0000175629
+0	3	4.639253664	2.500000000	4.280000000	0.0001043336	0.0010842948	0.0052937112
+0	4	4.639253664	2.500000000	2.500000000	-0.0001806863	0.0011596465	-0.0047372143
+0	5	5.888457664	4.642000000	2.500000000	-0.0030553108	0.0011524578	-0.0048087387
+0	6	5.888457664	4.642000000	4.280000000	-0.0027698180	0.0007593391	0.0043067490
+0	7	6.778457664	3.383300000	3.390000000	-0.0002887840	-0.0067361023	0.0001904124
+1	0	3.389953664	4.012700000	3.390000000	0.0036423910	0.0061223734	0.0012125492
+1	1	4.639253664	3.129300000	3.390000000	0.0011032965	-0.0021961895	-0.0011680932
+1	2	5.888457664	4.012700000	3.390000000	-0.0059723027	0.0044511300	0.0006516411
+MeanForce:	0.00562493638564
+0	0	3.389953664	4.642000000	2.500000000	0.0029656805	0.0005762674	-0.0043173291
+0	1	3.389953664	4.642000000	4.280000000	0.0029485748	0.0007362066	0.0046142142
+0	2	2.500000000	3.383349162	3.390000000	-0.0010522439	-0.0075626556	0.0000160150
+0	3	4.639253664	2.500000000	4.280000000	-0.0001764286	0.0004752882	0.0049118191
+0	4	4.639253664	2.500000000	2.500000000	0.0000147051	0.0011485386	-0.0043990608
+0	5	5.888457664	4.642000000	2.500000000	-0.0029694960	0.0004324060	-0.0034156237
+0	6	5.888457664	4.642000000	4.280000000	-0.0033802043	0.0011471630	0.0053408281
+0	7	6.778457664	3.383300000	3.390000000	-0.0003715417	-0.0069571110	0.0002538760
+1	0	3.389953664	4.012700000	3.390000000	0.0076163812	0.0052948815	-0.0004286768
+1	1	4.639253664	3.129300000	3.390000000	0.0002956407	0.0002453878	0.0003068591
+1	2	5.888457664	4.012700000	3.390000000	-0.0058910676	0.0044636276	-0.0028829210
+MeanForce:	0.00577888677446
+0	0	3.389953664	4.642000000	2.500000000	0.0034118151	0.0010854073	-0.0043973076
+0	1	3.389953664	4.642000000	4.280000000	0.0031479380	0.0012599970	0.0049176198
+0	2	2.500000000	3.383349162	3.390000000	0.0015003468	-0.0059417261	0.0002590222
+0	3	4.639253664	2.500000000	4.280000000	0.0001583138	0.0012612279	0.0046224184
+0	4	4.639253664	2.500000000	2.500000000	-0.0002012812	0.0018040874	-0.0038161328
+0	5	5.888457664	4.642000000	2.500000000	-0.0029771976	0.0012588919	-0.0054761723
+0	6	5.888457664	4.642000000	4.280000000	-0.0031513207	0.0001583470	0.0034386466
+0	7	6.778457664	3.383300000	3.390000000	-0.0006978158	-0.0063462957	-0.0003454534
+1	0	3.389953664	4.012700000	3.390000000	0.0040255458	0.0023180425	-0.0008967577
+1	1	4.639253664	3.129300000	3.390000000	-0.0002534085	-0.0008408339	-0.0009439711
+1	2	5.888457664	4.012700000	3.390000000	-0.0049629359	0.0039828547	0.0026380880
+MeanForce:	0.00519328886529
+0	0	3.389953664	4.642000000	2.500000000	0.0028896687	0.0011175165	-0.0050558870
+0	1	3.389953664	4.642000000	4.280000000	0.0030900371	0.0014737971	0.0056167877
+0	2	2.500000000	3.383349162	3.390000000	0.0000551030	-0.0068577586	-0.0000528260
+0	3	4.639253664	2.500000000	4.280000000	-0.0001291824	0.0018329996	0.0034129742
+0	4	4.639253664	2.500000000	2.500000000	-0.0000255608	0.0005504205	-0.0054219588
+0	5	5.888457664	4.642000000	2.500000000	-0.0030913065	0.0016319874	-0.0057390155
+0	6	5.888457664	4.642000000	4.280000000	-0.0031667212	0.0009331774	0.0044784220
+0	7	6.778457664	3.383300000	3.390000000	-0.0009967290	-0.0062759083	-0.0001598577
+1	0	3.389953664	4.012700000	3.390000000	0.0060745404	0.0035627106	-0.0006302774
+1	1	4.639253664	3.129300000	3.390000000	-0.0001415205	-0.0011804965	0.0021611462
+1	2	5.888457664	4.012700000	3.390000000	-0.0045583290	0.0032115541	0.0013904923
+MeanForce:	0.00569234266001
+0	0	3.389953664	4.642000000	2.500000000	0.0034327733	0.0006111954	-0.0041136616
+0	1	3.389953664	4.642000000	4.280000000	0.0031647320	0.0014883010	0.0053419401
+0	2	2.500000000	3.383349162	3.390000000	0.0002452029	-0.0070713063	0.0001288723
+0	3	4.639253664	2.500000000	4.280000000	0.0001057965	0.0008364292	0.0052486983
+0	4	4.639253664	2.500000000	2.500000000	0.0001144529	-0.0000332416	-0.0067522134
+0	5	5.888457664	4.642000000	2.500000000	-0.0025987398	0.0009973206	-0.0045853198
+0	6	5.888457664	4.642000000	4.280000000	-0.0032838876	0.0013331173	0.0049233386
+0	7	6.778457664	3.383300000	3.390000000	0.0005079861	-0.0071791856	-0.0003889514
+1	0	3.389953664	4.012700000	3.390000000	0.0056465219	0.0039436197	-0.0013524933
+1	1	4.639253664	3.129300000	3.390000000	-0.0003327609	0.0012236070	0.0017869846
+1	2	5.888457664	4.012700000	3.390000000	-0.0070020773	0.0038501434	-0.0002371946
+MeanForce:	0.00606962079697
+0	0	3.389953664	4.642000000	2.500000000	0.0029793757	0.0012537943	-0.0053409002
+0	1	3.389953664	4.642000000	4.280000000	0.0027422888	0.0007946814	0.0046186022
+0	2	2.500000000	3.383349162	3.390000000	-0.0001151832	-0.0070347526	0.0000991547
+0	3	4.639253664	2.500000000	4.280000000	-0.0001317791	0.0003704910	0.0062490978
+0	4	4.639253664	2.500000000	2.500000000	0.0000538527	0.0015689905	-0.0047326824
+0	5	5.888457664	4.642000000	2.500000000	-0.0031486807	0.0008052505	-0.0040116700
+0	6	5.888457664	4.642000000	4.280000000	-0.0029321417	0.0018212650	0.0055760199
+0	7	6.778457664	3.383300000	3.390000000	-0.0004263125	-0.0066364204	0.0001864574
+1	0	3.389953664	4.012700000	3.390000000	0.0068335200	0.0041315315	0.0007419255
+1	1	4.639253664	3.129300000	3.390000000	-0.0000566620	-0.0001768363	-0.0015456697
+1	2	5.888457664	4.012700000	3.390000000	-0.0057982779	0.0031020052	-0.0018403351
+MeanForce:	0.00588505522951
+0	0	3.389953664	4.642000000	2.500000000	0.0029245321	-0.0009664517	-0.0022498026
+0	1	3.389953664	4.642000000	4.280000000	0.0029641036	0.0006679709	0.0043375466
+0	2	2.500000000	3.383349162	3.390000000	-0.0006549963	-0.0071044045	-0.0001262145
+0	3	4.639253664	2.500000000	4.280000000	0.0001069624	0.0015087177	0.0043982854
+0	4	4.639253664	2.500000000	2.500000000	-0.0000537965	0.0008954556	-0.0054334489
+0	5	5.888457664	4.642000000	2.500000000	-0.0033435704	0.0008862220	-0.0044489307
+0	6	5.888457664	4.642000000	4.280000000	-0.0032555642	0.0011388926	0.0047265381
+0	7	6.778457664	3.383300000	3.390000000	-0.0004486071	-0.0067533504	0.0000033575
+1	0	3.389953664	4.012700000	3.390000000	0.0070431923	0.0063227685	-0.0020142965
+1	1	4.639253664	3.129300000	3.390000000	-0.0002368905	-0.0002816004	0.0010323772
+1	2	5.888457664	4.012700000	3.390000000	-0.0050453653	0.0036857796	-0.0002254116
+MeanForce:	0.00560762158944
+0	0	3.389953664	4.642000000	2.500000000	0.0030383629	0.0010318822	-0.0046746207
+0	1	3.389953664	4.642000000	4.280000000	0.0031446046	0.0005525307	0.0045187542
+0	2	2.500000000	3.383349162	3.390000000	0.0004576506	-0.0064181093	0.0002025554
+0	3	4.639253664	2.500000000	4.280000000	-0.0000423389	0.0011142059	0.0045045569
+0	4	4.639253664	2.500000000	2.500000000	0.0001191944	-0.0004620480	-0.0076581753
+0	5	5.888457664	4.642000000	2.500000000	-0.0030144415	0.0005659757	-0.0042550081
+0	6	5.888457664	4.642000000	4.280000000	-0.0032473835	-0.0002625113	0.0038611057
+0	7	6.778457664	3.383300000	3.390000000	-0.0004376012	-0.0065077095	0.0002501609
+1	0	3.389953664	4.012700000	3.390000000	0.0057025606	0.0035674543	-0.0005624629
+1	1	4.639253664	3.129300000	3.390000000	-0.0003048708	0.0017441872	0.0044179196
+1	2	5.888457664	4.012700000	3.390000000	-0.0054157373	0.0050741422	-0.0006047857
+MeanForce:	0.00597580953716
+0	0	3.389953664	4.642000000	2.500000000	0.0030013225	0.0012264327	-0.0051877691
+0	1	3.389953664	4.642000000	4.280000000	0.0029631568	0.0011910106	0.0047910893
+0	2	2.500000000	3.383349162	3.390000000	0.0010356949	-0.0062256471	-0.0001712059
+0	3	4.639253664	2.500000000	4.280000000	-0.0000671012	0.0016712945	0.0048585417
+0	4	4.639253664	2.500000000	2.500000000	0.0002614802	0.0010055943	-0.0052412500
+0	5	5.888457664	4.642000000	2.500000000	-0.0031472337	0.0003380809	-0.0037431510
+0	6	5.888457664	4.642000000	4.280000000	-0.0032933983	0.0015637767	0.0056324389
+0	7	6.778457664	3.383300000	3.390000000	-0.0005500144	-0.0065925718	-0.0000209031
+1	0	3.389953664	4.012700000	3.390000000	0.0057476474	0.0026413956	0.0009949641
+1	1	4.639253664	3.129300000	3.390000000	-0.0013533883	-0.0008460491	-0.0000093873
+1	2	5.888457664	4.012700000	3.390000000	-0.0045981659	0.0040266828	-0.0019033676
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+1	2	5.888457664	4.012700000	3.390000000	-0.0083238899	0.0065512986	-0.0003601895
+MeanForce:	0.00602289264838
+0	0	3.389953664	4.642000000	2.500000000	0.0032497136	0.0010834732	-0.0050698468
+0	1	3.389953664	4.642000000	4.280000000	0.0034610659	0.0007633250	0.0043249213
+0	2	2.500000000	3.383349162	3.390000000	0.0006071605	-0.0066414278	-0.0002162774
+0	3	4.639253664	2.500000000	4.280000000	-0.0001501086	0.0008103103	0.0056983400
+0	4	4.639253664	2.500000000	2.500000000	-0.0000100141	0.0019596910	-0.0041830059
+0	5	5.888457664	4.642000000	2.500000000	-0.0031166276	0.0011873004	-0.0049829356
+0	6	5.888457664	4.642000000	4.280000000	-0.0032353857	0.0005975015	0.0042661013
+0	7	6.778457664	3.383300000	3.390000000	0.0001591700	-0.0070099423	0.0000226991
+1	0	3.389953664	4.012700000	3.390000000	0.0049963356	0.0035034954	0.0010185947
+1	1	4.639253664	3.129300000	3.390000000	0.0002775496	-0.0002475675	-0.0014288900
+1	2	5.888457664	4.012700000	3.390000000	-0.0062388592	0.0039938407	0.0005502994
+MeanForce:	0.00565876942437
+0	0	3.389953664	4.642000000	2.500000000	0.0035330773	0.0013458923	-0.0052559096
+0	1	3.389953664	4.642000000	4.280000000	0.0029474622	0.0005533303	0.0042896635
+0	2	2.500000000	3.383349162	3.390000000	-0.0002874432	-0.0071484507	0.0003329149
+0	3	4.639253664	2.500000000	4.280000000	-0.0000004731	0.0007693502	0.0053839828
+0	4	4.639253664	2.500000000	2.500000000	-0.0000757093	0.0008430980	-0.0052399833
+0	5	5.888457664	4.642000000	2.500000000	-0.0035239770	0.0005256435	-0.0040021630
+0	6	5.888457664	4.642000000	4.280000000	-0.0032671233	0.0012983214	0.0050884186
+0	7	6.778457664	3.383300000	3.390000000	-0.0006416610	-0.0066447596	0.0001258099
+1	0	3.389953664	4.012700000	3.390000000	0.0061444621	0.0039961496	0.0007696165
+1	1	4.639253664	3.129300000	3.390000000	-0.0003518384	0.0006089121	-0.0003924066
+1	2	5.888457664	4.012700000	3.390000000	-0.0044767762	0.0038525129	-0.0010999437
+MeanForce:	0.00563818858613
+0	0	3.389953664	4.642000000	2.500000000	0.0029432308	0.0011931937	-0.0046260807
+0	1	3.389953664	4.642000000	4.280000000	0.0030971215	0.0012497026	0.0048478546
+0	2	2.500000000	3.383349162	3.390000000	0.0000039373	-0.0066236949	-0.0000059275
+0	3	4.639253664	2.500000000	4.280000000	0.0002320173	-0.0000464345	0.0065275132
+0	4	4.639253664	2.500000000	2.500000000	-0.0001811571	0.0007556465	-0.0054095634
+0	5	5.888457664	4.642000000	2.500000000	-0.0032977136	0.0016291614	-0.0060108375
+0	6	5.888457664	4.642000000	4.280000000	-0.0032612686	0.0011792174	0.0052415813
+0	7	6.778457664	3.383300000	3.390000000	-0.0003903211	-0.0069172525	-0.0000444901
+1	0	3.389953664	4.012700000	3.390000000	0.0069029693	0.0025066732	-0.0004568196
+1	1	4.639253664	3.129300000	3.390000000	-0.0017947965	0.0013144278	-0.0010750706
+1	2	5.888457664	4.012700000	3.390000000	-0.0042540193	0.0037593592	0.0010118403
+MeanForce:	0.00599769502634
+0	0	3.389953664	4.642000000	2.500000000	0.0030919515	0.0007274689	-0.0044857558
+0	1	3.389953664	4.642000000	4.280000000	0.0029509129	0.0008029870	0.0047127819
+0	2	2.500000000	3.383349162	3.390000000	0.0000304102	-0.0067063525	0.0001242038
+0	3	4.639253664	2.500000000	4.280000000	0.0002504236	0.0003600773	0.0058137097
+0	4	4.639253664	2.500000000	2.500000000	0.0001797902	0.0009034695	-0.0050260147
+0	5	5.888457664	4.642000000	2.500000000	-0.0030913170	0.0015642184	-0.0055381025
+0	6	5.888457664	4.642000000	4.280000000	-0.0032849937	0.0012144414	0.0049427323
+0	7	6.778457664	3.383300000	3.390000000	0.0014899431	-0.0073315811	-0.0001496303
+1	0	3.389953664	4.012700000	3.390000000	0.0059279165	0.0041744827	-0.0003603985
+1	1	4.639253664	3.129300000	3.390000000	0.0000048759	0.0017126130	-0.0007815195
+1	2	5.888457664	4.012700000	3.390000000	-0.0075499131	0.0025781754	0.0007479936
+MeanForce:	0.00599909517133
+0	0	3.389953664	4.642000000	2.500000000	0.0032872421	-0.0001865870	-0.0029658698
+0	1	3.389953664	4.642000000	4.280000000	0.0033705147	0.0012073292	0.0056428525
+0	2	2.500000000	3.383349162	3.390000000	-0.0000837513	-0.0074713950	0.0003061753
+0	3	4.639253664	2.500000000	4.280000000	-0.0000516022	0.0009105935	0.0050722559
+0	4	4.639253664	2.500000000	2.500000000	-0.0001799303	0.0009425631	-0.0053192160
+0	5	5.888457664	4.642000000	2.500000000	-0.0032294709	0.0005621799	-0.0040780494
+0	6	5.888457664	4.642000000	4.280000000	-0.0031841501	0.0004185679	0.0040637547
+0	7	6.778457664	3.383300000	3.390000000	0.0011741625	-0.0081249486	0.0000820137
+1	0	3.389953664	4.012700000	3.390000000	0.0051546637	0.0060160922	-0.0034361957
+1	1	4.639253664	3.129300000	3.390000000	-0.0000867471	-0.0013675335	0.0008226366
+1	2	5.888457664	4.012700000	3.390000000	-0.0061709311	0.0070931383	-0.0001903578
+MeanForce:	0.00612817792229
+0	0	3.389953664	4.642000000	2.500000000	0.0030346835	0.0015483255	-0.0054333149
+0	1	3.389953664	4.642000000	4.280000000	0.0027438837	0.0007341488	0.0040410810
+0	2	2.500000000	3.383349162	3.390000000	-0.0014070806	-0.0075750857	0.0000326051
+0	3	4.639253664	2.500000000	4.280000000	-0.0002315650	0.0015449224	0.0048803628
+0	4	4.639253664	2.500000000	2.500000000	-0.0001808652	0.0012207355	-0.0048251857
+0	5	5.888457664	4.642000000	2.500000000	-0.0030134092	0.0007718531	-0.0048579366
+0	6	5.888457664	4.642000000	4.280000000	-0.0030044042	-0.0001996223	0.0030733907
+0	7	6.778457664	3.383300000	3.390000000	0.0011290938	-0.0081995124	-0.0001803006
+1	0	3.389953664	4.012700000	3.390000000	0.0076384529	0.0046714496	0.0017602054
+1	1	4.639253664	3.129300000	3.390000000	0.0013621916	-0.0015019288	-0.0007796468
+1	2	5.888457664	4.012700000	3.390000000	-0.0080709814	0.0069847144	0.0022887395
+MeanForce:	0.00633870033995
+0	0	3.389953664	4.642000000	2.500000000	0.0031968498	0.0005138660	-0.0045503666
+0	1	3.389953664	4.642000000	4.280000000	0.0029582276	-0.0000725327	0.0035210037
+0	2	2.500000000	3.383349162	3.390000000	0.0006114359	-0.0066529627	0.0000305830
+0	3	4.639253664	2.500000000	4.280000000	0.0002229369	0.0002961706	0.0058818549
+0	4	4.639253664	2.500000000	2.500000000	0.0005914540	0.0010410021	-0.0045811828
+0	5	5.888457664	4.642000000	2.500000000	-0.0030255863	0.0010836873	-0.0045792947
+0	6	5.888457664	4.642000000	4.280000000	-0.0029529110	0.0005775854	0.0037364486
+0	7	6.778457664	3.383300000	3.390000000	0.0006556090	-0.0074205007	-0.0000354330
+1	0	3.389953664	4.012700000	3.390000000	0.0062886788	0.0052352459	0.0013702290
+1	1	4.639253664	3.129300000	3.390000000	-0.0020943431	0.0001300084	-0.0017198096
+1	2	5.888457664	4.012700000	3.390000000	-0.0064523515	0.0052684303	0.0009259673
+MeanForce:	0.00588418730084
+0	0	3.389953664	4.642000000	2.500000000	0.0029961921	0.0006302830	-0.0042453838
+0	1	3.389953664	4.642000000	4.280000000	0.0031749906	0.0002001062	0.0035051790
+0	2	2.500000000	3.383349162	3.390000000	-0.0012092321	-0.0079287357	-0.0002031193
+0	3	4.639253664	2.500000000	4.280000000	-0.0000643877	0.0011569543	0.0050801786
+0	4	4.639253664	2.500000000	2.500000000	0.0001221032	0.0006936105	-0.0057363695
+0	5	5.888457664	4.642000000	2.500000000	-0.0028944803	0.0022625721	-0.0060717531
+0	6	5.888457664	4.642000000	4.280000000	-0.0029249968	0.0009367006	0.0043835261
+0	7	6.778457664	3.383300000	3.390000000	-0.0004683763	-0.0062216301	0.0000671794
+1	0	3.389953664	4.012700000	3.390000000	0.0077110871	0.0060011652	0.0009912399
+1	1	4.639253664	3.129300000	3.390000000	-0.0002917599	0.0004040466	0.0007611036
+1	2	5.888457664	4.012700000	3.390000000	-0.0061511399	0.0018649273	0.0014682192
+MeanForce:	0.00590853669137
+0	0	3.389953664	4.642000000	2.500000000	0.0032699856	0.0001488478	-0.0037131605
+0	1	3.389953664	4.642000000	4.280000000	0.0032453605	0.0004901287	0.0044706408
+0	2	2.500000000	3.383349162	3.390000000	-0.0000902863	-0.0069084959	0.0001521382
+0	3	4.639253664	2.500000000	4.280000000	-0.0001043632	0.0003121755	0.0061398953
+0	4	4.639253664	2.500000000	2.500000000	-0.0000173631	0.0010296054	-0.0051053076
+0	5	5.888457664	4.642000000	2.500000000	-0.0031197061	0.0013151436	-0.0051192749
+0	6	5.888457664	4.642000000	4.280000000	-0.0032949259	0.0016969070	0.0054951742
+0	7	6.778457664	3.383300000	3.390000000	-0.0017258280	-0.0059346080	-0.0001899006
+1	0	3.389953664	4.012700000	3.390000000	0.0040196369	0.0061703143	-0.0009735850
+1	1	4.639253664	3.129300000	3.390000000	0.0029115445	0.0005011193	-0.0009488255
+1	2	5.888457664	4.012700000	3.390000000	-0.0050940551	0.0011788623	-0.0002077943
+MeanForce:	0.00577061580486
+0	0	3.389953664	4.642000000	2.500000000	0.0031311586	0.0012789844	-0.0051931131
+0	1	3.389953664	4.642000000	4.280000000	0.0033127730	0.0007270361	0.0040572967
+0	2	2.500000000	3.383349162	3.390000000	0.0011710418	-0.0059129321	-0.0002921932
+0	3	4.639253664	2.500000000	4.280000000	-0.0002695446	0.0006659251	0.0055779045
+0	4	4.639253664	2.500000000	2.500000000	0.0000021345	0.0008294126	-0.0055084883
+0	5	5.888457664	4.642000000	2.500000000	-0.0032451950	0.0007081292	-0.0039387322
+0	6	5.888457664	4.642000000	4.280000000	-0.0036111677	0.0003605716	0.0034973613
+0	7	6.778457664	3.383300000	3.390000000	-0.0008966606	-0.0066074318	-0.0001364494
+1	0	3.389953664	4.012700000	3.390000000	0.0035475254	0.0030277290	0.0015466920
+1	1	4.639253664	3.129300000	3.390000000	0.0001436891	-0.0000992747	0.0001074050
+1	2	5.888457664	4.012700000	3.390000000	-0.0032857544	0.0050218506	0.0002823169
+MeanForce:	0.00515485492161
+0	0	3.389953664	4.642000000	2.500000000	0.0030154598	0.0003549126	-0.0040240974
+0	1	3.389953664	4.642000000	4.280000000	0.0033296070	0.0001520829	0.0042781226
+0	2	2.500000000	3.383349162	3.390000000	0.0004771110	-0.0065553560	0.0000912534
+0	3	4.639253664	2.500000000	4.280000000	0.0002617941	0.0009235616	0.0049557827
+0	4	4.639253664	2.500000000	2.500000000	-0.0002118952	0.0004749952	-0.0057195146
+0	5	5.888457664	4.642000000	2.500000000	-0.0030079060	0.0002642460	-0.0039441885
+0	6	5.888457664	4.642000000	4.280000000	-0.0030515466	0.0009513341	0.0046549628
+0	7	6.778457664	3.383300000	3.390000000	0.0003118768	-0.0070378159	-0.0001150923
+1	0	3.389953664	4.012700000	3.390000000	0.0055875286	0.0048189740	-0.0008395277
+1	1	4.639253664	3.129300000	3.390000000	0.0000119022	0.0010385676	0.0010866763
+1	2	5.888457664	4.012700000	3.390000000	-0.0067239317	0.0046144980	-0.0004243772
+MeanForce:	0.00568943656568
Index: tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed
===================================================================
--- tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
+++ tests/Fragmentations/Analyzing/heptan/pre/BondFragment17/pcp.speed	(revision 878044f2802b7b4799a56748e65367ee5b94e541)
@@ -0,0 +1,13 @@
+
+MaxG[] = nA nA nA -> N[] = nA nA nA
+LevNo   MaxG    RMaxG   MaxN    N[0]    N[1]    N[2]    RLevSStep
+0       5147691 10295381        25165824        384     256    256     0
+1       643665  1287329 3145728 192     128     128     267
+2       80442   160883  393216  96      64      64      267
+3       10074   20147   49152   48      32      32      333
+4       1264    2527    6144    24      16      16      862
+procs   proc[0] proc[1] PsiMax  PsiDoub PsiUp   PsiDown NRStep  TotalIons
+1       1       1       $Psi    $Psi+0    0+0     0+0     1       $nr
+Types	mpqc	  calc	    compute gradient	      nuc rep	      one electron gradient	      overlap gradient	      two electron gradient	        contribution	          start thread	          stop thread	        setup	    vector	      density	      evals	      extrap	      fock	        accum	        aogmat	          start thread	          stop thread	        init pmax	        local data	        setup	        sum	
+CPU	94.88	2.18	0.61	0.00	0.04	0.01	0.57	0.56	0.56	0.00	0.01	1.56	0.00	0.01	0.01	1.48	0.00	1.47	1.47	0.00	0.00	0.01	0.00	0.00	
+Wall	107.14	2.48	0.69	0.00	0.11	0.01	0.57	0.56	0.56	0.00	0.01	1.79	0.01	0.01	0.01	1.60	0.00	1.59	1.59	0.00	0.00	0.00	0.00	0.00	
