Index: tests/integration/MolecularDynamics/post/ethane.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/ethane.ekin	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/ethane.ekin	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,32 @@
+# Step Temperature [K] Temperature [a.u.]
+0	0	0
+1	1.401	4.43672e-06
+2	12.1231	3.83917e-05
+3	31.1417	9.86199e-05
+4	54.3465	0.000172105
+5	77.1936	0.000244458
+6	96.0579	0.000304198
+7	109.223	0.000345888
+8	117.141	0.000370965
+9	121.858	0.000385901
+10	125.811	0.000398422
+11	130.531	0.000413369
+12	135.791	0.000430026
+13	139.614	0.000442133
+14	139.133	0.00044061
+15	131.924	0.000417778
+16	117.233	0.000371254
+17	96.5924	0.00030589
+18	73.5771	0.000233005
+19	52.8127	0.000167248
+20	38.6022	0.000122246
+21	33.6441	0.000106545
+22	38.2554	0.000121148
+23	50.3448	0.000159433
+24	66.1378	0.000209446
+25	81.4161	0.00025783
+26	92.8669	0.000294092
+27	99.0621	0.000313711
+28	100.71	0.00031893
+29	100.06	0.000316871
+30	0	0
Index: tests/integration/MolecularDynamics/post/ethane_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/ethane_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/ethane_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,19 @@
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+# Box	10	0	0	0	10	0	0	0	10
+1	C	4.3755	5.44175	5	0	0	0	0	0	0	2	3	
+2	C	5.6245	4.55875	5	0	0	0	0	0	0	1	5	
+3	H	4.3755	6.07075	4.11	0	0	0	0	0	0	1	0	
+4	H	4.3755	6.07075	5.89	0	0	0	0	0	0	1	0	
+5	H	5.6245	3.92875	4.11	0	0	0	0	0	0	2	0	
+6	H	5.6245	3.92875	5.89	0	0	0	0	0	0	2	0	
+7	H	3.4855	4.81275	5	0	0	0	0	0	0	1	0	
+8	H	6.5145	5.18775	5	0	0	0	0	0	0	2	0	
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+1	C	4.3755	5.44175	5	-3.57001e-05	2.50192e-05	-9.46131e-16	-0.00171518	0.00120202	-4.54564e-14	2	3	
+2	C	5.6245	4.55875	5	3.56454e-05	-3.17775e-05	-9.58856e-16	0.00171255	-0.00152672	-4.60677e-14	1	5	
+3	H	4.3755	6.07075	4.11	-0.000526198	-8.11914e-05	0.000654128	-0.00212163	-0.000327364	0.00263745	1	0	
+4	H	4.3755	6.07075	5.89	-0.000526198	-8.11914e-05	-0.000654128	-0.00212163	-0.000327364	-0.00263745	1	0	
+5	H	5.6245	3.92875	4.11	0.00052635	0.000124357	0.000684368	0.00212224	0.000501409	0.00275937	2	0	
+6	H	5.6245	3.92875	5.89	0.00052635	0.000124357	-0.000684368	0.00212224	0.000501409	-0.00275937	2	0	
+7	H	3.4855	4.81275	5	0.000127026	0.000826265	4.08702e-15	0.000512168	0.0033315	1.64788e-14	1	0	
+8	H	6.5145	5.18775	5	-0.000126677	-0.000832068	4.2714e-15	-0.000510763	-0.0033549	1.72223e-14	2	0	
Index: tests/integration/MolecularDynamics/post/methane.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/methane.ekin	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/methane.ekin	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,32 @@
+# Step Temperature [K] Temperature [a.u.]
+0	0	0
+1	0.000863349	2.73407e-09
+2	0.00727496	2.30384e-08
+3	0.0176718	5.59635e-08
+4	0.0281436	8.91256e-08
+5	0.03481	1.10237e-07
+6	0.0353156	1.11838e-07
+7	0.0297229	9.4127e-08
+8	0.0204576	6.47853e-08
+9	0.0113366	3.5901e-08
+10	0.00606215	1.91977e-08
+11	0.00676705	2.143e-08
+12	0.0131818	4.17442e-08
+13	0.0227414	7.20178e-08
+14	0.0315921	1.00046e-07
+15	0.0361049	1.14337e-07
+16	0.0343052	1.08638e-07
+17	0.0266637	8.4439e-08
+18	0.0159336	5.04589e-08
+19	0.00609691	1.93078e-08
+20	0.000826957	2.61882e-09
+21	0.0020693	6.55309e-09
+22	0.00929371	2.94315e-08
+23	0.01971	6.24178e-08
+24	0.0293593	9.29754e-08
+25	0.0346519	1.09736e-07
+26	0.0337482	1.06874e-07
+27	0.0272468	8.62856e-08
+28	0.0179175	5.67414e-08
+29	0.00959432	3.03834e-08
+30	0	0
Index: tests/integration/MolecularDynamics/post/methane_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/methane_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/methane_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,13 @@
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+# Box	10	0	0	0	10	0	0	0	10
+1	C	5	4.9998	5	0	0	0	0	0	0	2	3	
+2	H	6.083	4.9998	5	0	0	0	0	0	0	1	0	
+3	H	4.639	6.0208	5	0	0	0	0	0	0	1	0	
+4	H	4.639	4.4898	5.884	0	0	0	0	0	0	1	0	
+5	H	4.639	4.4898	4.116	0	0	0	0	0	0	1	0	
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+1	C	5	4.9998	5	1.95836e-06	3.48866e-06	-5.83454e-16	9.40875e-05	0.000167609	-2.80315e-14	2	3	
+2	H	6.083	4.9998	5	-9.55186e-06	-7.79761e-08	1.76427e-15	-3.85131e-05	-3.144e-07	7.11353e-15	1	0	
+3	H	4.639	6.0208	5	5.1369e-06	6.03163e-07	1.7806e-15	2.0712e-05	2.43195e-06	7.17936e-15	1	0	
+4	H	4.639	4.4898	5.884	-9.46012e-06	-2.10475e-05	2.58715e-05	-3.81432e-05	-8.48635e-05	0.000104314	1	0	
+5	H	4.639	4.4898	4.116	-9.46012e-06	-2.10475e-05	-2.58715e-05	-3.81432e-05	-8.48635e-05	-0.000104314	1	0	
Index: tests/integration/MolecularDynamics/post/water-system.ekin
===================================================================
--- tests/integration/MolecularDynamics/post/water-system.ekin	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/water-system.ekin	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,32 @@
+# Step Temperature [K] Temperature [a.u.]
+0	0	0
+1	1578.88	0.00500003
+2	12430.3	0.0393643
+3	26507	0.0839426
+4	35077.8	0.111085
+5	34197.4	0.108297
+6	25566.8	0.0809653
+7	14001.2	0.0443391
+8	4595.55	0.0145533
+9	950.218	0.00300917
+10	4381.29	0.0138747
+11	13703.6	0.0433966
+12	25399.1	0.0804341
+13	34352.2	0.108787
+14	35593.2	0.112717
+15	27188.8	0.0861017
+16	12958.7	0.0410378
+17	1781.96	0.00564314
+18	1581.75	0.00500911
+19	12456.1	0.0394462
+20	26589.9	0.0842055
+21	35058.8	0.111025
+22	33936.4	0.10747
+23	25087.5	0.0794473
+24	13471.1	0.0426603
+25	4223.04	0.0133736
+26	884.702	0.00280169
+27	4652.58	0.0147339
+28	14204.6	0.0449835
+29	25917.7	0.0820766
+30	0	0
Index: tests/integration/MolecularDynamics/post/water-system_initial_steps.data
===================================================================
--- tests/integration/MolecularDynamics/post/water-system_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
+++ tests/integration/MolecularDynamics/post/water-system_initial_steps.data	(revision c837db7379c954077d4efb8b85fa76ac56a84cda)
@@ -0,0 +1,165 @@
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+# Box	10	0	0	0	10	0	0	0	10
+1	O	2.38667	1.66667	1.66667	0	0	0	0	0	0	2	3	
+2	H	3.10667	1.66667	2.22467	0	0	0	0	0	0	1	0	
+3	H	1.66667	1.66667	2.22467	0	0	0	0	0	0	1	0	
+4	O	2.38667	1.66667	5	0	0	0	0	0	0	5	6	
+5	H	3.10667	1.66667	5.558	0	0	0	0	0	0	4	0	
+6	H	1.66667	1.66667	5.558	0	0	0	0	0	0	4	0	
+7	O	2.38667	1.66667	8.33333	0	0	0	0	0	0	8	9	
+8	H	3.10667	1.66667	8.89133	0	0	0	0	0	0	7	0	
+9	H	1.66667	1.66667	8.89133	0	0	0	0	0	0	7	0	
+10	O	2.38667	5	1.66667	0	0	0	0	0	0	11	12	
+11	H	3.10667	5	2.22467	0	0	0	0	0	0	10	0	
+12	H	1.66667	5	2.22467	0	0	0	0	0	0	10	0	
+13	O	2.38667	5	5	0	0	0	0	0	0	14	15	
+14	H	3.10667	5	5.558	0	0	0	0	0	0	13	0	
+15	H	1.66667	5	5.558	0	0	0	0	0	0	13	0	
+16	O	2.38667	5	8.33333	0	0	0	0	0	0	17	18	
+17	H	3.10667	5	8.89133	0	0	0	0	0	0	16	0	
+18	H	1.66667	5	8.89133	0	0	0	0	0	0	16	0	
+19	O	2.38667	8.33333	1.66667	0	0	0	0	0	0	20	21	
+20	H	3.10667	8.33333	2.22467	0	0	0	0	0	0	19	0	
+21	H	1.66667	8.33333	2.22467	0	0	0	0	0	0	19	0	
+22	O	2.38667	8.33333	5	0	0	0	0	0	0	23	24	
+23	H	3.10667	8.33333	5.558	0	0	0	0	0	0	22	0	
+24	H	1.66667	8.33333	5.558	0	0	0	0	0	0	22	0	
+25	O	2.38667	8.33333	8.33333	0	0	0	0	0	0	26	27	
+26	H	3.10667	8.33333	8.89133	0	0	0	0	0	0	25	0	
+27	H	1.66667	8.33333	8.89133	0	0	0	0	0	0	25	0	
+28	O	5.72	1.66667	1.66667	0	0	0	0	0	0	29	30	
+29	H	6.44	1.66667	2.22467	0	0	0	0	0	0	28	0	
+30	H	5	1.66667	2.22467	0	0	0	0	0	0	28	0	
+31	O	5.72	1.66667	5	0	0	0	0	0	0	32	33	
+32	H	6.44	1.66667	5.558	0	0	0	0	0	0	31	0	
+33	H	5	1.66667	5.558	0	0	0	0	0	0	31	0	
+34	O	5.72	1.66667	8.33333	0	0	0	0	0	0	35	36	
+35	H	6.44	1.66667	8.89133	0	0	0	0	0	0	34	0	
+36	H	5	1.66667	8.89133	0	0	0	0	0	0	34	0	
+37	O	5.72	5	1.66667	0	0	0	0	0	0	38	39	
+38	H	6.44	5	2.22467	0	0	0	0	0	0	37	0	
+39	H	5	5	2.22467	0	0	0	0	0	0	37	0	
+40	O	5.72	5	5	0	0	0	0	0	0	41	42	
+41	H	6.44	5	5.558	0	0	0	0	0	0	40	0	
+42	H	5	5	5.558	0	0	0	0	0	0	40	0	
+43	O	5.72	5	8.33333	0	0	0	0	0	0	44	45	
+44	H	6.44	5	8.89133	0	0	0	0	0	0	43	0	
+45	H	5	5	8.89133	0	0	0	0	0	0	43	0	
+46	O	5.72	8.33333	1.66667	0	0	0	0	0	0	47	48	
+47	H	6.44	8.33333	2.22467	0	0	0	0	0	0	46	0	
+48	H	5	8.33333	2.22467	0	0	0	0	0	0	46	0	
+49	O	5.72	8.33333	5	0	0	0	0	0	0	50	51	
+50	H	6.44	8.33333	5.558	0	0	0	0	0	0	49	0	
+51	H	5	8.33333	5.558	0	0	0	0	0	0	49	0	
+52	O	5.72	8.33333	8.33333	0	0	0	0	0	0	53	54	
+53	H	6.44	8.33333	8.89133	0	0	0	0	0	0	52	0	
+54	H	5	8.33333	8.89133	0	0	0	0	0	0	52	0	
+55	O	9.05333	1.66667	1.66667	0	0	0	0	0	0	56	57	
+56	H	9.77333	1.66667	2.22467	0	0	0	0	0	0	55	0	
+57	H	8.33333	1.66667	2.22467	0	0	0	0	0	0	55	0	
+58	O	9.05333	1.66667	5	0	0	0	0	0	0	59	60	
+59	H	9.77333	1.66667	5.558	0	0	0	0	0	0	58	0	
+60	H	8.33333	1.66667	5.558	0	0	0	0	0	0	58	0	
+61	O	9.05333	1.66667	8.33333	0	0	0	0	0	0	62	63	
+62	H	9.77333	1.66667	8.89133	0	0	0	0	0	0	61	0	
+63	H	8.33333	1.66667	8.89133	0	0	0	0	0	0	61	0	
+64	O	9.05333	5	1.66667	0	0	0	0	0	0	65	66	
+65	H	9.77333	5	2.22467	0	0	0	0	0	0	64	0	
+66	H	8.33333	5	2.22467	0	0	0	0	0	0	64	0	
+67	O	9.05333	5	5	0	0	0	0	0	0	68	69	
+68	H	9.77333	5	5.558	0	0	0	0	0	0	67	0	
+69	H	8.33333	5	5.558	0	0	0	0	0	0	67	0	
+70	O	9.05333	5	8.33333	0	0	0	0	0	0	71	72	
+71	H	9.77333	5	8.89133	0	0	0	0	0	0	70	0	
+72	H	8.33333	5	8.89133	0	0	0	0	0	0	70	0	
+73	O	9.05333	8.33333	1.66667	0	0	0	0	0	0	74	75	
+74	H	9.77333	8.33333	2.22467	0	0	0	0	0	0	73	0	
+75	H	8.33333	8.33333	2.22467	0	0	0	0	0	0	73	0	
+76	O	9.05333	8.33333	5	0	0	0	0	0	0	77	78	
+77	H	9.77333	8.33333	5.558	0	0	0	0	0	0	76	0	
+78	H	8.33333	8.33333	5.558	0	0	0	0	0	0	76	0	
+79	O	9.05333	8.33333	8.33333	0	0	0	0	0	0	80	81	
+80	H	9.77333	8.33333	8.89133	0	0	0	0	0	0	79	0	
+81	H	8.33333	8.33333	8.89133	0	0	0	0	0	0	79	0	
+# ATOMDATA	Id	type	x=3	u=3	F=3	neighbors=2
+1	O	2.38667	1.66667	1.66667	-1.99725e-16	-3.55691e-16	-0.000554706	-1.27852e-14	-2.27628e-14	-0.035499	2	3	
+2	H	3.10667	1.66667	2.22467	0.00836884	-3.85638e-15	0.00440215	0.0337432	-1.55489e-14	0.0177495	1	0	
+3	H	1.66667	1.66667	2.22467	-0.00836884	-3.84982e-15	0.00440215	-0.0337432	-1.55225e-14	0.0177495	1	0	
+4	O	2.38667	1.66667	5	-2.24374e-16	-3.5714e-16	-0.000554706	-1.43627e-14	-2.28556e-14	-0.035499	5	6	
+5	H	3.10667	1.66667	5.558	0.00836884	-3.8392e-15	0.00440215	0.0337432	-1.54797e-14	0.0177495	4	0	
+6	H	1.66667	1.66667	5.558	-0.00836884	-3.84399e-15	0.00440215	-0.0337432	-1.5499e-14	0.0177495	4	0	
+7	O	2.38667	1.66667	8.33333	-2.24813e-16	-3.56947e-16	-0.000554706	-1.43908e-14	-2.28432e-14	-0.035499	8	9	
+8	H	3.10667	1.66667	8.89133	0.00836884	-3.84194e-15	0.00440215	0.0337432	-1.54907e-14	0.0177495	7	0	
+9	H	1.66667	1.66667	8.89133	-0.00836884	-3.84432e-15	0.00440215	-0.0337432	-1.55003e-14	0.0177495	7	0	
+10	O	2.38667	5	1.66667	-1.96327e-16	5.5246e-16	-0.000554706	-1.25678e-14	3.53552e-14	-0.035499	11	12	
+11	H	3.10667	5	2.22467	0.00836884	-3.33862e-15	0.00440215	0.0337432	-1.34613e-14	0.0177495	10	0	
+12	H	1.66667	5	2.22467	-0.00836884	-3.33018e-15	0.00440215	-0.0337432	-1.34273e-14	0.0177495	10	0	
+13	O	2.38667	5	5	-1.98461e-16	5.50834e-16	-0.000554706	-1.27043e-14	3.52512e-14	-0.035499	14	15	
+14	H	3.10667	5	5.558	0.00836884	-3.32185e-15	0.00440215	0.0337432	-1.33937e-14	0.0177495	13	0	
+15	H	1.66667	5	5.558	-0.00836884	-3.32115e-15	0.00440215	-0.0337432	-1.33909e-14	0.0177495	13	0	
+16	O	2.38667	5	8.33333	-2.32186e-16	5.52318e-16	-0.000554706	-1.48626e-14	3.53461e-14	-0.035499	17	18	
+17	H	3.10667	5	8.89133	0.00836884	-3.33964e-15	0.00440215	0.0337432	-1.34654e-14	0.0177495	16	0	
+18	H	1.66667	5	8.89133	-0.00836884	-3.32691e-15	0.00440215	-0.0337432	-1.34141e-14	0.0177495	16	0	
+19	O	2.38667	8.33333	1.66667	-2.36293e-16	1.12955e-15	-0.000554706	-1.51254e-14	7.22868e-14	-0.035499	20	21	
+20	H	3.10667	8.33333	2.22467	0.00836884	-3.33239e-15	0.00440215	0.0337432	-1.34362e-14	0.0177495	19	0	
+21	H	1.66667	8.33333	2.22467	-0.00836884	-3.344e-15	0.00440215	-0.0337432	-1.3483e-14	0.0177495	19	0	
+22	O	2.38667	8.33333	5	-2.05665e-16	1.12956e-15	-0.000554706	-1.31654e-14	7.22871e-14	-0.035499	23	24	
+23	H	3.10667	8.33333	5.558	0.00836884	-3.33176e-15	0.00440215	0.0337432	-1.34337e-14	0.0177495	22	0	
+24	H	1.66667	8.33333	5.558	-0.00836884	-3.34468e-15	0.00440215	-0.0337432	-1.34858e-14	0.0177495	22	0	
+25	O	2.38667	8.33333	8.33333	-1.94746e-16	1.13197e-15	-0.000554706	-1.24666e-14	7.24414e-14	-0.035499	26	27	
+26	H	3.10667	8.33333	8.89133	0.00836884	-3.35861e-15	0.00440215	0.0337432	-1.35419e-14	0.0177495	25	0	
+27	H	1.66667	8.33333	8.89133	-0.00836884	-3.35613e-15	0.00440215	-0.0337432	-1.35319e-14	0.0177495	25	0	
+28	O	5.72	1.66667	1.66667	3.87324e-16	-3.56853e-16	-0.000554706	2.47835e-14	-2.28372e-14	-0.035499	29	30	
+29	H	6.44	1.66667	2.22467	0.00836884	-3.84932e-15	0.00440215	0.0337432	-1.55205e-14	0.0177495	28	0	
+30	H	5	1.66667	2.22467	-0.00836884	-3.83843e-15	0.00440215	-0.0337432	-1.54766e-14	0.0177495	28	0	
+31	O	5.72	1.66667	5	3.6868e-16	-3.57859e-16	-0.000554706	2.35904e-14	-2.29015e-14	-0.035499	32	33	
+32	H	6.44	1.66667	5.558	0.00836884	-3.83265e-15	0.00440215	0.0337432	-1.54532e-14	0.0177495	31	0	
+33	H	5	1.66667	5.558	-0.00836884	-3.83914e-15	0.00440215	-0.0337432	-1.54794e-14	0.0177495	31	0	
+34	O	5.72	1.66667	8.33333	4.01133e-16	-3.56666e-16	-0.000554706	2.56672e-14	-2.28252e-14	-0.035499	35	36	
+35	H	6.44	1.66667	8.89133	0.00836884	-3.8376e-15	0.00440215	0.0337432	-1.54732e-14	0.0177495	34	0	
+36	H	5	1.66667	8.89133	-0.00836884	-3.85312e-15	0.00440215	-0.0337432	-1.55358e-14	0.0177495	34	0	
+37	O	5.72	5	1.66667	4.22362e-16	5.51017e-16	-0.000554706	2.70258e-14	3.52629e-14	-0.035499	38	39	
+38	H	6.44	5	2.22467	0.00836884	-3.32108e-15	0.00440215	0.0337432	-1.33906e-14	0.0177495	37	0	
+39	H	5	5	2.22467	-0.00836884	-3.32483e-15	0.00440215	-0.0337432	-1.34057e-14	0.0177495	37	0	
+40	O	5.72	5	5	4.10709e-16	5.52892e-16	-0.000554706	2.62801e-14	3.53829e-14	-0.035499	41	42	
+41	H	6.44	5	5.558	0.00836884	-3.34003e-15	0.00440215	0.0337432	-1.3467e-14	0.0177495	40	0	
+42	H	5	5	5.558	-0.00836884	-3.33564e-15	0.00440215	-0.0337432	-1.34493e-14	0.0177495	40	0	
+43	O	5.72	5	8.33333	4.32237e-16	5.5306e-16	-0.000554706	2.76578e-14	3.53936e-14	-0.035499	44	45	
+44	H	6.44	5	8.89133	0.00836884	-3.34415e-15	0.00440215	0.0337432	-1.34836e-14	0.0177495	43	0	
+45	H	5	5	8.89133	-0.00836884	-3.33419e-15	0.00440215	-0.0337432	-1.34435e-14	0.0177495	43	0	
+46	O	5.72	8.33333	1.66667	3.527e-16	1.13108e-15	-0.000554706	2.25678e-14	7.23846e-14	-0.035499	47	48	
+47	H	6.44	8.33333	2.22467	0.00836884	-3.35237e-15	0.00440215	0.0337432	-1.35168e-14	0.0177495	46	0	
+48	H	5	8.33333	2.22467	-0.00836884	-3.34825e-15	0.00440215	-0.0337432	-1.35002e-14	0.0177495	46	0	
+49	O	5.72	8.33333	5	4.02439e-16	1.13056e-15	-0.000554706	2.57508e-14	7.23512e-14	-0.035499	50	51	
+50	H	6.44	8.33333	5.558	0.00836884	-3.34285e-15	0.00440215	0.0337432	-1.34784e-14	0.0177495	49	0	
+51	H	5	8.33333	5.558	-0.00836884	-3.34949e-15	0.00440215	-0.0337432	-1.35052e-14	0.0177495	49	0	
+52	O	5.72	8.33333	8.33333	4.04472e-16	1.13097e-15	-0.000554706	2.5881e-14	7.23775e-14	-0.035499	53	54	
+53	H	6.44	8.33333	8.89133	0.00836884	-3.34475e-15	0.00440215	0.0337432	-1.3486e-14	0.0177495	52	0	
+54	H	5	8.33333	8.89133	-0.00836884	-3.35413e-15	0.00440215	-0.0337432	-1.35238e-14	0.0177495	52	0	
+55	O	9.05333	1.66667	1.66667	-1.62161e-15	-3.55564e-16	-0.000554706	-1.0378e-13	-2.27547e-14	-0.035499	56	57	
+56	H	9.77333	1.66667	2.22467	0.00836884	-3.86753e-15	0.00440215	0.0337432	-1.55939e-14	0.0177495	55	0	
+57	H	8.33333	1.66667	2.22467	-0.00836884	-3.84069e-15	0.00440215	-0.0337432	-1.54857e-14	0.0177495	55	0	
+58	O	9.05333	1.66667	5	-1.64636e-15	-3.56749e-16	-0.000554706	-1.05364e-13	-2.28305e-14	-0.035499	59	60	
+59	H	9.77333	1.66667	5.558	0.00836884	-3.84647e-15	0.00440215	0.0337432	-1.5509e-14	0.0177495	58	0	
+60	H	8.33333	1.66667	5.558	-0.00836884	-3.84293e-15	0.00440215	-0.0337432	-1.54947e-14	0.0177495	58	0	
+61	O	9.05333	1.66667	8.33333	-1.60748e-15	-3.56704e-16	-0.000554706	-1.02876e-13	-2.28277e-14	-0.035499	62	63	
+62	H	9.77333	1.66667	8.89133	0.00836884	-3.84893e-15	0.00440215	0.0337432	-1.55189e-14	0.0177495	61	0	
+63	H	8.33333	1.66667	8.89133	-0.00836884	-3.84119e-15	0.00440215	-0.0337432	-1.54877e-14	0.0177495	61	0	
+64	O	9.05333	5	1.66667	-1.5959e-15	5.51828e-16	-0.000554706	-1.02135e-13	3.53148e-14	-0.035499	65	66	
+65	H	9.77333	5	2.22467	0.00836884	-3.33191e-15	0.00440215	0.0337432	-1.34343e-14	0.0177495	64	0	
+66	H	8.33333	5	2.22467	-0.00836884	-3.32686e-15	0.00440215	-0.0337432	-1.34139e-14	0.0177495	64	0	
+67	O	9.05333	5	5	-1.58397e-15	5.53497e-16	-0.000554706	-1.01371e-13	3.54216e-14	-0.035499	68	69	
+68	H	9.77333	5	5.558	0.00836884	-3.3431e-15	0.00440215	0.0337432	-1.34794e-14	0.0177495	67	0	
+69	H	8.33333	5	5.558	-0.00836884	-3.34218e-15	0.00440215	-0.0337432	-1.34757e-14	0.0177495	67	0	
+70	O	9.05333	5	8.33333	-1.57996e-15	5.52766e-16	-0.000554706	-1.01115e-13	3.53748e-14	-0.035499	71	72	
+71	H	9.77333	5	8.89133	0.00836884	-3.33708e-15	0.00440215	0.0337432	-1.34551e-14	0.0177495	70	0	
+72	H	8.33333	5	8.89133	-0.00836884	-3.33659e-15	0.00440215	-0.0337432	-1.34531e-14	0.0177495	70	0	
+73	O	9.05333	8.33333	1.66667	-1.62041e-15	1.13186e-15	-0.000554706	-1.03703e-13	7.24348e-14	-0.035499	74	75	
+74	H	9.77333	8.33333	2.22467	0.00836884	-3.3613e-15	0.00440215	0.0337432	-1.35528e-14	0.0177495	73	0	
+75	H	8.33333	8.33333	2.22467	-0.00836884	-3.35177e-15	0.00440215	-0.0337432	-1.35143e-14	0.0177495	73	0	
+76	O	9.05333	8.33333	5	-1.61633e-15	1.13005e-15	-0.000554706	-1.03442e-13	7.2319e-14	-0.035499	77	78	
+77	H	9.77333	8.33333	5.558	0.00836884	-3.33993e-15	0.00440215	0.0337432	-1.34666e-14	0.0177495	76	0	
+78	H	8.33333	8.33333	5.558	-0.00836884	-3.34443e-15	0.00440215	-0.0337432	-1.34848e-14	0.0177495	76	0	
+79	O	9.05333	8.33333	8.33333	-1.55899e-15	1.13241e-15	-0.000554706	-9.97729e-14	7.24698e-14	-0.035499	80	81	
+80	H	9.77333	8.33333	8.89133	0.00836884	-3.363e-15	0.00440215	0.0337432	-1.35596e-14	0.0177495	79	0	
+81	H	8.33333	8.33333	8.89133	-0.00836884	-3.35876e-15	0.00440215	-0.0337432	-1.35425e-14	0.0177495	79	0	
