diff --git a/Data/cyclopentadiene_cc-pvdz.dat b/Data/cyclopentadiene_cc-pvdz.dat new file mode 100644 index 0000000..77e8a5f --- /dev/null +++ b/Data/cyclopentadiene_cc-pvdz.dat @@ -0,0 +1,25 @@ + 5 -192.80681864 -193.39373821 0.00000000 -193.30786107 0.00000000 + 5 -192.83900946 -193.38502774 0.00000000 -193.31109595 0.00000000 + 10 -192.87024248 -193.38527609 0.00000000 -193.31937526 0.00000000 + 20 -192.89531413 -193.38713185 0.00000000 -193.32729522 0.00000000 + 40 -192.92269364 -193.39093605 0.00000000 -193.33703551 0.00000000 + 80 -192.95625568 -193.39031373 0.00000000 -193.34457266 0.00000000 + 160 -192.98905970 -193.39263440 0.00000000 -193.35332640 0.00000000 + 320 -193.03299299 -193.39656733 0.00000000 -193.36509594 0.00000000 + 640 -193.07649089 -193.39954044 0.00000000 -193.37513537 0.00000000 + 1280 -193.11915428 -193.40601587 0.00016203 -193.38714463 0.00015137 + 2560 -193.16548282 -193.41560482 0.00020284 -193.40157268 0.00019146 + 5120 -193.21536607 -193.42734346 0.00019223 -193.41763274 0.00018342 + 10240 -193.26551970 -193.43980534 0.00031836 -193.43355543 0.00030694 + 20480 -193.31150925 -193.45314209 0.00018329 -193.44929129 0.00017831 + 40960 -193.34912704 -193.46519850 0.00021165 -193.46282441 0.00020732 + 81920 -193.37765195 -193.47504239 0.00017422 -193.47351290 0.00017148 + 163840 -193.39747965 -193.48246135 0.00011976 -193.48138200 0.00011824 + 327680 -193.41039822 -193.48800998 0.00012509 -193.48715737 0.00012372 + 655360 -193.41792439 -193.49144887 0.00012274 -193.49070808 0.00012150 + 1310720 -193.42196207 -193.49286215 0.00012828 -193.49218164 0.00012705 + 2621440 -193.42373530 -193.49395163 0.00013668 -193.49328596 0.00013539 + 5242880 -193.42536288 -193.49464664 0.00012932 -193.49399946 0.00012811 + 10485760 -193.42715282 -193.49562174 0.00013426 -193.49499016 0.00013302 + 20971520 -193.42961183 -193.49636672 0.00012760 -193.49576669 0.00012646 + 41943040 -193.43369893 -193.49857725 0.00012836 -193.49801231 0.00012724