Inv_test/results/result_psi4_a1e-08-m0-N2-l0.5-out.csv
2024-02-17 23:57:09 -05:00

8.7 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.33-6.97031180993191e-06-1.53315658880403e-09-2.225229449089002e-120.0-6.9703095847024605e-06-1.53315658880403e-093132400.385747219nan
3Shell101-0.41.420.33-6.2413420768426e-06-3.02169041215423e-11-2.225229449089002e-120.0-6.241339851613151e-06-3.02169041215423e-112804807.321855427nan
4Shell102-0.41.420.33-6.21024333527579e-06-1.03760622268758e-13-2.225229449089002e-120.0-6.210241110046341e-06-1.03760622268758e-132790831.8005537735nan
5Shell200-0.41.420.33-6.21093806409722e-061.07726449516676e-12-2.225229449089002e-120.0-6.210935838867771e-061.07726449516676e-122791144.006030703nan
6Shell201-0.41.420.33-6.21068565674444e-063.7815235227534e-14-2.225229449089002e-120.0-6.21068343151499e-063.7815235227534e-142791030.5762210786nan
7Shell202-0.41.420.33-6.21068754573468e-061.16067702828966e-13-2.225229449089002e-120.0-6.21068532050523e-061.16067702828966e-132791031.4251179155nan
8Shell400-0.41.420.33-6.21068559263653e-063.26832288133606e-14-2.225229449089002e-120.0-6.210683367407081e-063.26832288133606e-142791030.547411506nan
9Shell401-0.41.420.33-6.21068526061642e-061.42091051388619e-13-2.225229449089002e-120.0-6.2106830353869705e-061.42091051388619e-132791030.3982043713nan
10Shell402-0.41.420.33-6.21068892645635e-06-2.8445471441731e-14-2.225229449089002e-120.0-6.210686701226901e-06-2.8445471441731e-142791032.0456029945nan
11Shell100-0.41.420.33-6.97031180993191e-06-1.53315658880403e-09-2.225229449089002e-120.0-6.9703095847024605e-06-1.53315658880403e-093132400.385747219nan
12Shell101-0.41.420.33-6.2413420768426e-06-3.02169041215423e-11-2.225229449089002e-120.0-6.241339851613151e-06-3.02169041215423e-112804807.321855427nan
13Shell102-0.41.420.33-6.21024333527579e-06-1.03760622268758e-13-2.225229449089002e-120.0-6.210241110046341e-06-1.03760622268758e-132790831.8005537735nan
14Shell200-0.41.420.33-6.21093806409722e-061.07726449516676e-12-2.225229449089002e-120.0-6.210935838867771e-061.07726449516676e-122791144.006030703nan
15Shell201-0.41.420.33-6.21068565674444e-063.7815235227534e-14-2.225229449089002e-120.0-6.21068343151499e-063.7815235227534e-142791030.5762210786nan
16Shell202-0.41.420.33-6.21068754573468e-061.16067702828966e-13-2.225229449089002e-120.0-6.21068532050523e-061.16067702828966e-132791031.4251179155nan
17Shell400-0.41.420.33-6.21068559263653e-063.26832288133606e-14-2.225229449089002e-120.0-6.210683367407081e-063.26832288133606e-142791030.547411506nan
18Shell401-0.41.420.33-6.21068526061642e-061.42091051388619e-13-2.225229449089002e-120.0-6.2106830353869705e-061.42091051388619e-132791030.3982043713nan
19Shell402-0.41.420.33-6.21068892645635e-06-2.8445471441731e-14-2.225229449089002e-120.0-6.210686701226901e-06-2.8445471441731e-142791032.0456029945nan
20Shell100-0.41.420.33-6.97031180993191e-06-1.53315658880403e-09-2.225229449089002e-120.0-6.9703095847024605e-06-1.53315658880403e-093132400.385747219nan
21Shell101-0.41.420.33-6.2413420768426e-06-3.02169041215423e-11-2.225229449089002e-120.0-6.241339851613151e-06-3.02169041215423e-112804807.321855427nan
22Shell102-0.41.420.33-6.21024333527579e-06-1.03760622268758e-13-2.225229449089002e-120.0-6.210241110046341e-06-1.03760622268758e-132790831.8005537735nan
23Shell200-0.41.420.33-6.21093806409722e-061.07726449516676e-12-2.225229449089002e-120.0-6.210935838867771e-061.07726449516676e-122791144.006030703nan
24Shell201-0.41.420.33-6.21068565674444e-063.7815235227534e-14-2.225229449089002e-120.0-6.21068343151499e-063.7815235227534e-142791030.5762210786nan
25Shell202-0.41.420.33-6.21068754573468e-061.16067702828966e-13-2.225229449089002e-120.0-6.21068532050523e-061.16067702828966e-132791031.4251179155nan
26Shell400-0.41.420.33-6.21068559263653e-063.26832288133606e-14-2.225229449089002e-120.0-6.210683367407081e-063.26832288133606e-142791030.547411506nan
27Shell401-0.41.420.33-6.21068526061642e-061.42091051388619e-13-2.225229449089002e-120.0-6.2106830353869705e-061.42091051388619e-132791030.3982043713nan
28Shell402-0.41.420.33-6.21068892645635e-06-2.8445471441731e-14-2.225229449089002e-120.0-6.210686701226901e-06-2.8445471441731e-142791032.0456029945nan
29Shell100-0.41.420.33-6.97031180993191e-06-1.53315658880403e-09-2.225229449089002e-120.0-6.9703095847024605e-06-1.53315658880403e-093132400.385747219nan
30Shell101-0.41.420.33-6.2413420768426e-06-3.02169041215423e-11-2.225229449089002e-120.0-6.241339851613151e-06-3.02169041215423e-112804807.321855427nan
31Shell102-0.41.420.33-6.21024333527579e-06-1.03760622268758e-13-2.225229449089002e-120.0-6.210241110046341e-06-1.03760622268758e-132790831.8005537735nan
32Shell200-0.41.420.33-6.21093806409722e-061.07726449516676e-12-2.225229449089002e-120.0-6.210935838867771e-061.07726449516676e-122791144.006030703nan
33Shell201-0.41.420.33-6.21068565674444e-063.7815235227534e-14-2.225229449089002e-120.0-6.21068343151499e-063.7815235227534e-142791030.5762210786nan
34Shell202-0.41.420.33-6.21068754573468e-061.16067702828966e-13-2.225229449089002e-120.0-6.21068532050523e-061.16067702828966e-132791031.4251179155nan
35Shell400-0.41.420.33-6.21068559263653e-063.26832288133606e-14-2.225229449089002e-120.0-6.210683367407081e-063.26832288133606e-142791030.547411506nan
36Shell401-0.41.420.33-6.21068526061642e-061.42091051388619e-13-2.225229449089002e-120.0-6.2106830353869705e-061.42091051388619e-132791030.3982043713nan
37Shell402-0.41.420.33-6.21068892645635e-06-2.8445471441731e-14-2.225229449089002e-120.0-6.210686701226901e-06-2.8445471441731e-142791032.0456029945nan
38Shell100-0.41.420.33-6.97031180993191e-06-1.53315658880403e-09-2.225229449089002e-120.0-6.9703095847024605e-06-1.53315658880403e-093132400.385747219nan
39Shell101-0.41.420.33-6.2413420768426e-06-3.02169041215423e-11-2.225229449089002e-120.0-6.241339851613151e-06-3.02169041215423e-112804807.321855427nan
40Shell102-0.41.420.33-6.21024333527579e-06-1.03760622268758e-13-2.225229449089002e-120.0-6.210241110046341e-06-1.03760622268758e-132790831.8005537735nan
41Shell200-0.41.420.33-6.21093806409722e-061.07726449516676e-12-2.225229449089002e-120.0-6.210935838867771e-061.07726449516676e-122791144.006030703nan
42Shell201-0.41.420.33-6.21068565674444e-063.7815235227534e-14-2.225229449089002e-120.0-6.21068343151499e-063.7815235227534e-142791030.5762210786nan
43Shell202-0.41.420.33-6.21068754573468e-061.16067702828966e-13-2.225229449089002e-120.0-6.21068532050523e-061.16067702828966e-132791031.4251179155nan
44Shell400-0.41.420.33-6.21068559263653e-063.26832288133606e-14-2.225229449089002e-120.0-6.210683367407081e-063.26832288133606e-142791030.547411506nan
45Shell401-0.41.420.33-6.21068526061642e-061.42091051388619e-13-2.225229449089002e-120.0-6.2106830353869705e-061.42091051388619e-132791030.3982043713nan
46Shell402-0.41.420.33-6.21068892645635e-06-2.8445471441731e-14-2.225229449089002e-120.0-6.210686701226901e-06-2.8445471441731e-142791032.0456029945nan
47Shell100-0.41.420.33-6.97031180993191e-06-1.53315658880403e-09-2.225229449089002e-120.0-6.9703095847024605e-06-1.53315658880403e-093132400.385747219nan
48Shell101-0.41.420.33-6.2413420768426e-06-3.02169041215423e-11-2.225229449089002e-120.0-6.241339851613151e-06-3.02169041215423e-112804807.321855427nan
49Shell102-0.41.420.33-6.21024333527579e-06-1.03760622268758e-13-2.225229449089002e-120.0-6.210241110046341e-06-1.03760622268758e-132790831.8005537735nan
50Shell200-0.41.420.33-6.21093806409722e-061.07726449516676e-12-2.225229449089002e-120.0-6.210935838867771e-061.07726449516676e-122791144.006030703nan
51Shell201-0.41.420.33-6.21068565674444e-063.7815235227534e-14-2.225229449089002e-120.0-6.21068343151499e-063.7815235227534e-142791030.5762210786nan
52Shell202-0.41.420.33-6.21068754573468e-061.16067702828966e-13-2.225229449089002e-120.0-6.21068532050523e-061.16067702828966e-132791031.4251179155nan
53Shell400-0.41.420.33-6.21068559263653e-063.26832288133606e-14-2.225229449089002e-120.0-6.210683367407081e-063.26832288133606e-142791030.547411506nan
54Shell401-0.41.420.33-6.21068526061642e-061.42091051388619e-13-2.225229449089002e-120.0-6.2106830353869705e-061.42091051388619e-132791030.3982043713nan
55Shell402-0.41.420.33-6.21068892645635e-06-2.8445471441731e-14-2.225229449089002e-120.0-6.210686701226901e-06-2.8445471441731e-142791032.0456029945nan