Added data files

This commit is contained in:
Anthony Scemama 2021-06-27 17:14:53 +02:00
parent 2e34149864
commit 25dbfafcd3
48 changed files with 1194 additions and 0 deletions

23
data_AS/benzene.dat Normal file
View File

@ -0,0 +1,23 @@
1 -230.7222449404 -0.9609644935 0.0000000000 -0.6392617443 0.0000000000
5 -230.7431712949 -0.9058097148 0.0000000000 -0.6359249053 0.0000000000
10 -230.7520953090 -0.8865138295 0.0000000000 -0.6343248588 0.0000000000
20 -230.7610934986 -0.8681659682 0.0000000000 -0.6282079401 0.0000000000
40 -230.7728162012 -0.8432240949 0.0000000000 -0.6216043711 0.0000000000
80 -230.7846683302 -0.8216358535 0.0000000000 -0.6130131777 0.0000000000
160 -230.7985699859 -0.7985288980 0.0000000000 -0.6030166909 0.0000000000
320 -230.8182269374 -0.7663094702 0.0000000000 -0.5883820202 0.0000000000
640 -230.8451923814 -0.7240973596 0.0000000000 -0.5675857796 0.0000000000
1280 -230.8805127795 -0.6734907518 0.0000893231 -0.5402906995 0.0000716572
2560 -230.9268236541 -0.6112160856 0.0001643238 -0.5044584189 0.0001356223
5120 -230.9854116583 -0.5383183891 0.0001707386 -0.4583547715 0.0001453765
10240 -231.0533598281 -0.4613867907 0.0002125335 -0.4053432862 0.0001867176
20480 -231.1292654975 -0.3823102668 0.0004053942 -0.3458290399 0.0003667102
40960 -231.2087903855 -0.3068992806 0.0006077478 -0.2848391795 0.0005640625
81920 -231.2853911452 -0.2355927058 0.0004638177 -0.2234765456 0.0004399643
163840 -231.3487236970 -0.1810816465 0.0003135131 -0.1744774682 0.0003020790
327680 -231.3862542521 -0.1478966220 0.0002839838 -0.1437486923 0.0002760192
655360 -231.3996027838 -0.1378762380 0.0002840325 -0.1343882143 0.0002768469
1310720 -231.4072452346 -0.1318703487 0.0002620123 -0.1287366803 0.0002557860
2621440 -231.4142173074 -0.1271758808 0.0002513656 -0.1243105898 0.0002457023
5242880 -231.4214339555 -0.1216270032 0.0002423166 -0.1190474850 0.0002371774
10485760 -231.4293410603 -0.1154746962 0.0002296560 -0.1131847993 0.0002251019

25
data_AS/benzene_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -230.7202299519 -0.6880156697 0.0000000000 -0.5726613605 0.0000000000
5 -230.7509749778 -0.6482678376 0.0000000000 -0.5460280212 0.0000000000
10 -230.7849599698 -0.6096883379 0.0000000000 -0.5192706084 0.0000000000
20 -230.8182501333 -0.5769628416 0.0000000000 -0.4963255397 0.0000000000
40 -230.8520534642 -0.5477780338 0.0000000000 -0.4753677222 0.0000000000
80 -230.8885039392 -0.5104919945 0.0000000000 -0.4481984816 0.0000000000
160 -230.9201246563 -0.4805201022 0.0000000000 -0.4257805606 0.0000000000
320 -230.9687637830 -0.4306764722 0.0000000000 -0.3873071477 0.0000000000
640 -231.0228596189 -0.3803552601 0.0000000000 -0.3471555973 0.0000000000
1280 -231.0821081555 -0.3274351186 0.0000701956 -0.3033733273 0.0000650372
2560 -231.1385861615 -0.2825479803 0.0001784706 -0.2652523130 0.0001675459
5120 -231.2015746729 -0.2344904694 0.0001459354 -0.2230794889 0.0001388338
10240 -231.2615336667 -0.1914546663 0.0002689146 -0.1843603352 0.0002589500
20480 -231.3136028096 -0.1550183654 0.0001958769 -0.1507452893 0.0001904775
40960 -231.3521369854 -0.1302335434 0.0002257553 -0.1274733435 0.0002209706
81920 -231.3801914194 -0.1128655920 0.0001943054 -0.1109459551 0.0001910006
163840 -231.4009055365 -0.1006130423 0.0001935258 -0.0991691409 0.0001907485
327680 -231.4173998817 -0.0913830042 0.0001793158 -0.0902326438 0.0001770585
655360 -231.4317126542 -0.0832864827 0.0001644187 -0.0823546647 0.0001625792
1310720 -231.4449448910 -0.0755318025 0.0001497767 -0.0747790654 0.0001482840
2621440 -231.4576979056 -0.0685885130 0.0001368671 -0.0679790916 0.0001356510
5242880 -231.4702895790 -0.0615283573 0.0001229280 -0.0610462325 0.0001219648
10485760 -231.4827121374 -0.0546087797 0.0001072541 -0.0542357086 0.0001065214
20971520 -231.4948326180 -0.0478923283 0.0000943167 -0.0476114280 0.0000937635
41943040 -231.5063782440 -0.0415933709 0.0000807442 -0.0413864764 0.0000803425

25
data_AS/benzene_no.dat Normal file
View File

@ -0,0 +1,25 @@
1 -230.7202612938 -1.0341221037 0.0000000000 -0.6677726651 0.0000000000
5 -230.7504588653 -0.9566756625 0.0000000000 -0.6611209016 0.0000000000
10 -230.7670177809 -0.9153781400 0.0000000000 -0.6496948747 0.0000000000
20 -230.7824495803 -0.8824209277 0.0000000000 -0.6415739841 0.0000000000
40 -230.7980253155 -0.8532021583 0.0000000000 -0.6300661457 0.0000000000
80 -230.8122322746 -0.8291363728 0.0000000000 -0.6199928072 0.0000000000
160 -230.8336347572 -0.7930863838 0.0000000000 -0.6037552342 0.0000000000
320 -230.8630347249 -0.7457536065 0.0000000000 -0.5803240688 0.0000000000
640 -230.9028164736 -0.6864075515 0.0000000000 -0.5484164790 0.0000000000
1280 -230.9537772489 -0.6145123472 0.0002155785 -0.5064848340 0.0001776811
2560 -231.0120986928 -0.5385222740 0.0003019618 -0.4582767989 0.0002569663
5120 -231.0782751384 -0.4598274703 0.0002127959 -0.4036426816 0.0001867951
10240 -231.1492954446 -0.3832746501 0.0003863315 -0.3461475598 0.0003489083
20480 -231.2207355118 -0.3119289010 0.0004829377 -0.2888477326 0.0004472027
40960 -231.2868976804 -0.2484376834 0.0004647905 -0.2347188462 0.0004391245
81920 -231.3403908979 -0.1982519475 0.0003816582 -0.1900529316 0.0003658741
163840 -231.3768446586 -0.1666368662 0.0002468915 -0.1611437927 0.0002387529
327680 -231.3978106142 -0.1484255246 0.0002612835 -0.1442262119 0.0002538912
655360 -231.4110579631 -0.1371688024 0.0002463243 -0.1336769908 0.0002400538
1310720 -231.4217541746 -0.1288645604 0.0002524369 -0.1258501127 0.0002465318
2621440 -231.4318231302 -0.1209471680 0.0002407407 -0.1183488279 0.0002355688
5242880 -231.4420849880 -0.1122813724 0.0002227349 -0.1100847884 0.0002183775
10485760 -231.4529267946 -0.1034069718 0.0002056718 -0.1015824747 0.0002020429
20971520 -231.4645290852 -0.0942474663 0.0001880281 -0.0927652325 0.0001850710
41943040 -231.4768202820 -0.0842614465 0.0001668731 -0.0831039064 0.0001645807

26
data_AS/benzene_opt.dat Normal file
View File

@ -0,0 +1,26 @@
1 -230.7192672531 -0.9804196832 0.0000000000 -0.6659930542 0.0000000000
5 -230.7697128202 -0.8712532750 0.0000000000 -0.6325109835 0.0000000000
10 -230.8283610332 -0.7675777676 0.0000000000 -0.5839121468 0.0000000000
20 -230.9027721511 -0.6412346310 0.0000000000 -0.5143556360 0.0000000000
40 -230.9478548721 -0.5857058982 0.0000000000 -0.4803539348 0.0000000000
80 -230.9838709560 -0.5395782275 0.0000000000 -0.4523469852 0.0000000000
160 -231.0291966475 -0.4765176912 0.0000000000 -0.4114772340 0.0000000000
320 -231.0774965022 -0.4223077952 0.0000000000 -0.3731025455 0.0000000000
640 -231.1241834261 -0.3742045607 0.0000000000 -0.3372912865 0.0000000000
1280 -231.1749482082 -0.3248574931 0.0002482785 -0.2980358233 0.0002277795
2560 -231.2284348711 -0.2753340693 0.0001785259 -0.2568060972 0.0001665124
5120 -231.2809053751 -0.2295900592 0.0001839415 -0.2172511099 0.0001740559
10240 -231.3267308860 -0.1910559848 0.0003433965 -0.1830251656 0.0003289622
20480 -231.3654509258 -0.1592632580 0.0002368392 -0.1540400441 0.0002290718
40960 -231.3952221255 -0.1356649370 0.0002493507 -0.1320985509 0.0002427957
81920 -231.4180253689 -0.1189312701 0.0002261120 -0.1163171357 0.0002211420
163840 -231.4369465935 -0.1038903079 0.0002072092 -0.1019655903 0.0002033703
327680 -231.4534423939 -0.0916523332 0.0001807742 -0.0902017916 0.0001779131
655360 -231.4681491293 -0.0810488693 0.0001608621 -0.0799486444 0.0001586784
1310720 -231.4814914671 -0.0711982904 0.0001414968 -0.0703725761 0.0001398558
2621440 -231.4938012691 -0.0625089480 0.0001248636 -0.0618896807 0.0001236266
5242880 -231.5051839405 -0.0542673620 0.0001083215 -0.0538131575 0.0001074149
10485760 -231.5156589406 -0.0469831105 0.0000919400 -0.0466516587 0.0000912914
20971520 -231.5252061140 -0.0406298392 0.0000791195 -0.0403887454 0.0000786500
41943040 -231.5337886859 -0.0346957844 0.0000668061 -0.0345247390 0.0000664767
83886080 -231.5413391315 -0.0297335945 0.0003745391 -0.0296115359 0.0003730016

View File

@ -0,0 +1,23 @@
1 -192.8083197855 -0.8221217266 0.0000000000 -0.5788399734 0.0000000000
5 -192.8283768573 -0.7785688194 0.0000000000 -0.5720718268 0.0000000000
10 -192.8393991865 -0.7554317927 0.0000000000 -0.5656341580 0.0000000000
20 -192.8479521819 -0.7376357422 0.0000000000 -0.5586940532 0.0000000000
40 -192.8581877357 -0.7189487903 0.0000000000 -0.5507560840 0.0000000000
80 -192.8688492856 -0.7007205244 0.0000000000 -0.5422389154 0.0000000000
160 -192.8827031058 -0.6785982884 0.0000000000 -0.5310471249 0.0000000000
320 -192.9018454886 -0.6488941509 0.0000000000 -0.5155030443 0.0000000000
640 -192.9284862088 -0.6091667935 0.0000000000 -0.4936494891 0.0000000000
1280 -192.9642322488 -0.5597167911 0.0000924168 -0.4644288574 0.0000766835
2560 -193.0084533862 -0.5028337092 0.0001338639 -0.4281992922 0.0001139948
5120 -193.0614664920 -0.4399090920 0.0002158186 -0.3849798712 0.0001888704
10240 -193.1227367370 -0.3736657685 0.0002023670 -0.3359490759 0.0001819407
20480 -193.1904026526 -0.3054140866 0.0002837609 -0.2817121608 0.0002617394
40960 -193.2601943397 -0.2381783150 0.0004331156 -0.2247246998 0.0004086509
81920 -193.3254297841 -0.1790727906 0.0003151629 -0.1720291328 0.0003027663
163840 -193.3749548415 -0.1350106208 0.0002359366 -0.1313112831 0.0002294719
327680 -193.3991847899 -0.1149179548 0.0002063994 -0.1123736978 0.0002018298
655360 -193.4083441206 -0.1084330055 0.0002139700 -0.1062310800 0.0002096249
1310720 -193.4151181676 -0.1026751362 0.0002043323 -0.1007372952 0.0002004758
2621440 -193.4214843450 -0.0983394167 0.0001973223 -0.0965947013 0.0001938214
5242880 -193.4281664980 -0.0928632914 0.0001817909 -0.0913354566 0.0001788000
10485760 -193.4355538498 -0.0870903242 0.0001711349 -0.0857715563 0.0001685435

View File

@ -0,0 +1,25 @@
1 -192.8059952179 -0.5886728891 0.0000000000 -0.5021497836 0.0000000000
5 -192.8381181480 -0.5478080881 0.0000000000 -0.4732664435 0.0000000000
10 -192.8693102604 -0.5168338978 0.0000000000 -0.4503587088 0.0000000000
20 -192.8944146607 -0.4935389190 0.0000000000 -0.4331878675 0.0000000000
40 -192.9219125190 -0.4697580318 0.0000000000 -0.4154352713 0.0000000000
80 -192.9555929594 -0.4353391611 0.0000000000 -0.3892784326 0.0000000000
160 -192.9885899533 -0.4045712688 0.0000000000 -0.3650229228 0.0000000000
320 -193.0324634495 -0.3647231561 0.0000000000 -0.3330456007 0.0000000000
640 -193.0760853770 -0.3237262133 0.0000000000 -0.2992204408 0.0000000000
1280 -193.1186113227 -0.2875885143 0.0000553759 -0.2686176186 0.0000517230
2560 -193.1650104104 -0.2509054154 0.0000496134 -0.2367848944 0.0000468212
5120 -193.2150847784 -0.2123265907 0.0000703053 -0.2025824595 0.0000670788
10240 -193.2652366929 -0.1747604779 0.0001098448 -0.1684766415 0.0001058952
20480 -193.3111443952 -0.1419293266 0.0001333802 -0.1380553308 0.0001297396
40960 -193.3488759494 -0.1163942317 0.0002016024 -0.1140043005 0.0001974629
81920 -193.3778192605 -0.0974523418 0.0001862955 -0.0959162007 0.0001833589
163840 -193.3990643451 -0.0847419531 0.0001668274 -0.0836610040 0.0001646994
327680 -193.4151874364 -0.0749539446 0.0001479479 -0.0741490938 0.0001463593
655360 -193.4282813503 -0.0677061630 0.0001349337 -0.0670724022 0.0001336707
1310720 -193.4396796949 -0.0608734805 0.0001215655 -0.0603727110 0.0001205655
2621440 -193.4501546244 -0.0549765309 0.0001097421 -0.0545760633 0.0001089427
5242880 -193.4600846892 -0.0494357591 0.0000986181 -0.0491176463 0.0000979835
10485760 -193.4696367967 -0.0438720247 0.0000862487 -0.0436254798 0.0000857640
20971520 -193.4788200776 -0.0386346197 0.0000763996 -0.0384468065 0.0000760282
41943040 -193.4876027755 -0.0335487432 0.0000662979 -0.0334097873 0.0000660233

View File

@ -0,0 +1,26 @@
1 -192.8060210582 -0.9035287015 0.0000000000 -0.6105578964 0.0000000000
5 -192.8417258127 -0.8132908824 0.0000000000 -0.5923061956 0.0000000000
10 -192.8612909321 -0.7744393364 0.0000000000 -0.5772600526 0.0000000000
20 -192.8739143818 -0.7504105374 0.0000000000 -0.5678911865 0.0000000000
40 -192.8862935517 -0.7283682394 0.0000000000 -0.5578619587 0.0000000000
80 -192.9036014702 -0.6994537601 0.0000000000 -0.5434035999 0.0000000000
160 -192.9269074807 -0.6604549619 0.0000000000 -0.5229809973 0.0000000000
320 -192.9579404600 -0.6122719784 0.0000000000 -0.4958737000 0.0000000000
640 -192.9966395411 -0.5576897416 0.0000000000 -0.4631155335 0.0000000000
1280 -193.0436144473 -0.4952119889 0.0001249650 -0.4227412811 0.0001066773
2560 -193.0987577074 -0.4267526564 0.0001570172 -0.3749613260 0.0001379614
5120 -193.1598234585 -0.3574301049 0.0002315326 -0.3227676049 0.0002090793
10240 -193.2209311076 -0.2930393829 0.0003397549 -0.2710448984 0.0003142541
20480 -193.2795765513 -0.2347217309 0.0003420614 -0.2214785413 0.0003227620
40960 -193.3309639868 -0.1860864966 0.0003489691 -0.1783146256 0.0003343945
81920 -193.3702940678 -0.1504027966 0.0002852047 -0.1456255997 0.0002761458
163840 -193.3959530438 -0.1272377564 0.0002315707 -0.1239773963 0.0002256369
327680 -193.4115978547 -0.1138181904 0.0001937339 -0.1112972866 0.0001894430
655360 -193.4226815529 -0.1039270796 0.0001989043 -0.1018822504 0.0001949907
1310720 -193.4321835947 -0.0956646155 0.0001855324 -0.0939724084 0.0001822505
2621440 -193.4413486217 -0.0877615608 0.0001719452 -0.0863696379 0.0001692181
5242880 -193.4507072173 -0.0799240662 0.0001590924 -0.0787962599 0.0001568475
10485760 -193.4604363647 -0.0717891597 0.0001420832 -0.0709009613 0.0001403253
20971520 -193.4705067703 -0.0633745783 0.0001250316 -0.0626999697 0.0001237006
41943040 -193.4806950195 -0.0550040385 0.0001077488 -0.0545099637 0.0001067809
83886080 -193.4906659469 -0.0469440531 0.0001250000 -0.0465944086 0.0001240690

View File

@ -0,0 +1,26 @@
1 -192.8055255969 -0.8470075160 0.0000000000 -0.5967533060 0.0000000000
5 -192.8790757890 -0.6940112382 0.0000000000 -0.5403087802 0.0000000000
10 -192.9351750503 -0.6029498641 0.0000000000 -0.4887916510 0.0000000000
20 -192.9994762591 -0.5042407887 0.0000000000 -0.4268391055 0.0000000000
40 -193.0326710826 -0.4660766125 0.0000000000 -0.4005371600 0.0000000000
80 -193.0656919349 -0.4230006947 0.0000000000 -0.3705460503 0.0000000000
160 -193.1055305499 -0.3769596784 0.0000000000 -0.3367880409 0.0000000000
320 -193.1489332117 -0.3316135192 0.0000000000 -0.3011603450 0.0000000000
640 -193.1903222003 -0.2914822818 0.0000000000 -0.2688725082 0.0000000000
1280 -193.2376789226 -0.2473322362 0.0001578192 -0.2316374994 0.0001478046
2560 -193.2855152668 -0.2047285849 0.0001768602 -0.1944312190 0.0001679646
5120 -193.3277092980 -0.1675903584 0.0001172030 -0.1610738633 0.0001126458
10240 -193.3625940520 -0.1385641325 0.0002223168 -0.1343814037 0.0002156059
20480 -193.3908246963 -0.1157605245 0.0002154794 -0.1130169793 0.0002103725
40960 -193.4133673754 -0.0981652896 0.0001855719 -0.0962975294 0.0001820411
81920 -193.4317253046 -0.0842542468 0.0001606061 -0.0829414777 0.0001581037
163840 -193.4469214163 -0.0721503884 0.0001412939 -0.0712248047 0.0001394813
327680 -193.4597931963 -0.0628050762 0.0001242627 -0.0621291097 0.0001229253
655360 -193.4710212245 -0.0546376905 0.0001082209 -0.0541416722 0.0001072385
1310720 -193.4811122303 -0.0470170189 0.0000933550 -0.0466597773 0.0000926456
2621440 -193.4902490965 -0.0404467161 0.0000804609 -0.0401895194 0.0000799492
5242880 -193.4985349455 -0.0346565598 0.0000685798 -0.0344728627 0.0000682163
10485760 -193.5059960325 -0.0293130352 0.0000549882 -0.0291850538 0.0000547481
20971520 -193.5126035896 -0.0246344737 0.0000479428 -0.0245465962 0.0000477718
41943040 -193.5183426226 -0.0206049053 0.0000402624 -0.0205451654 0.0000401457
83886080 -193.5232476384 -0.0170993616 0.0000813000 -0.0170594255 0.0000811101

23
data_AS/furan.dat Normal file
View File

@ -0,0 +1,23 @@
1 -228.6433125749 -0.8732278603 0.0000000000 -0.6175354947 0.0000000000
5 -228.6640226985 -0.8249771119 0.0000000000 -0.6099052962 0.0000000000
10 -228.6741277856 -0.8037964809 0.0000000000 -0.6044980634 0.0000000000
20 -228.6830282039 -0.7860824575 0.0000000000 -0.5976306521 0.0000000000
40 -228.6929789064 -0.7673117744 0.0000000000 -0.5893810237 0.0000000000
80 -228.7057098881 -0.7443779373 0.0000000000 -0.5783163742 0.0000000000
160 -228.7226601817 -0.7159160889 0.0000000000 -0.5636568414 0.0000000000
320 -228.7465251663 -0.6779666259 0.0000000000 -0.5433957076 0.0000000000
640 -228.7790131056 -0.6305027478 0.0000000000 -0.5163383675 0.0000000000
1280 -228.8194425402 -0.5753490823 0.0000957678 -0.4823518621 0.0000802883
2560 -228.8697008173 -0.5110882539 0.0000681784 -0.4398680941 0.0000586777
5120 -228.9303029932 -0.4401016116 0.0000931177 -0.3892912382 0.0000823672
10240 -228.9998765629 -0.3646074642 0.0003233092 -0.3315200980 0.0002939696
20480 -229.0747316451 -0.2880007479 0.0003290458 -0.2686132375 0.0003068952
40960 -229.1481131460 -0.2192977134 0.0003729192 -0.2088882361 0.0003552177
81920 -229.2107190406 -0.1631379229 0.0003016555 -0.1578807245 0.0002919345
163840 -229.2513464090 -0.1268426857 0.0002515456 -0.1238856374 0.0002456814
327680 -229.2672735144 -0.1140447792 0.0002234255 -0.1117624898 0.0002189542
655360 -229.2751113496 -0.1077968729 0.0002152853 -0.1058081048 0.0002113135
1310720 -229.2818459454 -0.1024091218 0.0002045133 -0.1006448579 0.0002009901
2621440 -229.2886676983 -0.0966897451 0.0001926874 -0.0951462041 0.0001896114
5242880 -229.2961503344 -0.0908036346 0.0001808781 -0.0894673675 0.0001782163
10485760 -229.3045230744 -0.0844005414 0.0001662904 -0.0832716363 0.0001640662

24
data_AS/furan_loc.dat Normal file
View File

@ -0,0 +1,24 @@
1 -228.6402925360 -0.6521759814 0.0000000000 -0.5511964998 0.0000000000
5 -228.6715923198 -0.6138043316 0.0000000000 -0.5246908662 0.0000000000
10 -228.7041022827 -0.5788491417 0.0000000000 -0.4996593173 0.0000000000
20 -228.7370902012 -0.5413654010 0.0000000000 -0.4734765070 0.0000000000
40 -228.7691209855 -0.5080813437 0.0000000000 -0.4482373383 0.0000000000
80 -228.8067878537 -0.4692576567 0.0000000000 -0.4185031508 0.0000000000
160 -228.8515139320 -0.4241242721 0.0000000000 -0.3830795119 0.0000000000
320 -228.8996988378 -0.3761614297 0.0000000000 -0.3444873962 0.0000000000
640 -228.9578674295 -0.3221814958 0.0000000000 -0.2993365007 0.0000000000
1280 -229.0171833879 -0.2690233560 0.0000526922 -0.2534348278 0.0000496390
2560 -229.0719680713 -0.2247353249 0.0000155440 -0.2143232196 0.0000148239
5120 -229.1269583138 -0.1833442618 0.0000747949 -0.1768457006 0.0000721438
10240 -229.1739912587 -0.1486453374 0.0001687437 -0.1446808532 0.0001642432
20480 -229.2126931527 -0.1217848676 0.0001026579 -0.1193440906 0.0001006005
40960 -229.2416115931 -0.1024620802 0.0001559627 -0.1008714396 0.0001535415
81920 -229.2634895962 -0.0882822983 0.0001767014 -0.0871750984 0.0001744853
163840 -229.2804471187 -0.0780638202 0.0001529255 -0.0772399115 0.0001513115
327680 -229.2944502163 -0.0695729834 0.0001361706 -0.0689407290 0.0001349331
655360 -229.3066642735 -0.0622243461 0.0001230080 -0.0617307534 0.0001220322
1310720 -229.3180397120 -0.0551000488 0.0001090710 -0.0547203882 0.0001083194
2621440 -229.3288279915 -0.0486983464 0.0000962679 -0.0484077016 0.0000956933
5242880 -229.3391705342 -0.0423603038 0.0000844634 -0.0421445385 0.0000840332
10485760 -229.3489888038 -0.0365247274 0.0000728782 -0.0363677747 0.0000725650
20971520 -229.3581296417 -0.0310173583 0.0001680000 -0.0309068047 0.0001674012

26
data_AS/furan_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -228.6403211125 -0.9766769803 0.0000000000 -0.6621774402 0.0000000000
5 -228.6687438579 -0.9087653869 0.0000000000 -0.6454540328 0.0000000000
10 -228.6924274813 -0.8502535238 0.0000000000 -0.6287256907 0.0000000000
20 -228.7112588051 -0.8086859062 0.0000000000 -0.6107892049 0.0000000000
40 -228.7307251143 -0.7707118637 0.0000000000 -0.5938473346 0.0000000000
80 -228.7573560835 -0.7217216415 0.0000000000 -0.5693986277 0.0000000000
160 -228.7908724703 -0.6667408411 0.0000000000 -0.5394546508 0.0000000000
320 -228.8281564061 -0.6102753083 0.0000000000 -0.5055810984 0.0000000000
640 -228.8710775817 -0.5497949436 0.0000000000 -0.4665222208 0.0000000000
1280 -228.9196449891 -0.4842901557 0.0001225806 -0.4214034701 0.0001066631
2560 -228.9743565308 -0.4175367285 0.0000929255 -0.3725529768 0.0000829141
5120 -229.0340204985 -0.3500548853 0.0000987865 -0.3199074263 0.0000902788
10240 -229.0956047244 -0.2856768676 0.0002863458 -0.2667211254 0.0002673456
20480 -229.1544397033 -0.2278156520 0.0002836338 -0.2165001286 0.0002695458
40960 -229.2057002541 -0.1792835997 0.0002922968 -0.1727231018 0.0002816009
81920 -229.2436954454 -0.1449872693 0.0002774394 -0.1409585892 0.0002697304
163840 -229.2670118261 -0.1233664037 0.0002470340 -0.1205809666 0.0002414563
327680 -229.2813372787 -0.1113273603 0.0002212266 -0.1091399190 0.0002168798
655360 -229.2922866133 -0.1014764229 0.0002021508 -0.0997056005 0.0001986232
1310720 -229.3021713465 -0.0921196593 0.0001835008 -0.0906968461 0.0001806666
2621440 -229.3118595701 -0.0841543151 0.0001682349 -0.0829964226 0.0001659201
5242880 -229.3216982040 -0.0751939160 0.0001504846 -0.0742918674 0.0001486794
10485760 -229.3317511696 -0.0665310140 0.0001330326 -0.0658428346 0.0001316565
20971520 -229.3419138758 -0.0578523056 0.0001145978 -0.0573460992 0.0001135950
41943040 -229.3519365254 -0.0493954772 0.0000974709 -0.0490369826 0.0000967635
83886080 -229.3617090758 -0.0407848608 0.0000771744 -0.0405494486 0.0000767289

26
data_AS/furan_opt.dat Normal file
View File

@ -0,0 +1,26 @@
1 -228.6407243389 -0.8878075483 0.0000000000 -0.6378527506 0.0000000000
5 -228.7141410230 -0.7343926833 0.0000000000 -0.5749502298 0.0000000000
10 -228.7692396091 -0.6456795297 0.0000000000 -0.5252032232 0.0000000000
20 -228.8233006066 -0.5597688211 0.0000000000 -0.4712739467 0.0000000000
40 -228.8692256158 -0.4965686929 0.0000000000 -0.4270938206 0.0000000000
80 -228.9155454925 -0.4408563919 0.0000000000 -0.3867042267 0.0000000000
160 -228.9621348747 -0.3848708967 0.0000000000 -0.3454483424 0.0000000000
320 -229.0124902582 -0.3321125142 0.0000000000 -0.3038063415 0.0000000000
640 -229.0617829841 -0.2843662399 0.0000000000 -0.2645017993 0.0000000000
1280 -229.1087951209 -0.2406587611 0.0001505223 -0.2270186764 0.0001419910
2560 -229.1548178664 -0.1994530502 0.0000675235 -0.1905377690 0.0000645053
5120 -229.1961756310 -0.1641779791 0.0000906458 -0.1584639376 0.0000874910
10240 -229.2305420031 -0.1360256135 0.0002008066 -0.1323597475 0.0001953949
20480 -229.2587198153 -0.1137062939 0.0001646078 -0.1112994328 0.0001611235
40960 -229.2810360014 -0.0961880435 0.0001740129 -0.0945606653 0.0001710688
81920 -229.2988681596 -0.0821926546 0.0001559319 -0.0810562799 0.0001537760
163840 -229.3138402010 -0.0711532643 0.0001389623 -0.0703342392 0.0001373627
327680 -229.3267597855 -0.0610110086 0.0001201471 -0.0604280304 0.0001189991
655360 -229.3382005313 -0.0527021824 0.0001046964 -0.0522806679 0.0001038590
1310720 -229.3484696003 -0.0447741239 0.0000894870 -0.0444782490 0.0000888957
2621440 -229.3577303364 -0.0382747532 0.0000764153 -0.0380647332 0.0000759960
5242880 -229.3660096602 -0.0321722782 0.0000640424 -0.0320279684 0.0000637552
10485760 -229.3733500196 -0.0269677686 0.0000513169 -0.0268692656 0.0000511295
20971520 -229.3797442530 -0.0224998381 0.0000423186 -0.0224333245 0.0000421935
41943040 -229.3852109522 -0.0185751065 0.0000362444 -0.0185311719 0.0000361586
83886080 -229.3897820101 -0.0152739899 0.0000641000 -0.0152452221 0.0000639793

23
data_AS/imidazole.dat Normal file
View File

@ -0,0 +1,23 @@
1 -224.8353567124 -0.8908282319 0.0000000000 -0.6261587606 0.0000000000
5 -224.8546821875 -0.8463156324 0.0000000000 -0.6176787086 0.0000000000
10 -224.8634357534 -0.8255289360 0.0000000000 -0.6137728387 0.0000000000
20 -224.8730404325 -0.8065283953 0.0000000000 -0.6066889953 0.0000000000
40 -224.8847261024 -0.7841123122 0.0000000000 -0.5964965617 0.0000000000
80 -224.8973527041 -0.7607486154 0.0000000000 -0.5857112348 0.0000000000
160 -224.9112711417 -0.7368360317 0.0000000000 -0.5743198611 0.0000000000
320 -224.9295207201 -0.7078100527 0.0000000000 -0.5594268343 0.0000000000
640 -224.9545587070 -0.6691996464 0.0000000000 -0.5386306015 0.0000000000
1280 -224.9874212660 -0.6215758986 0.0001019416 -0.5113422311 0.0000838627
2560 -225.0295068855 -0.5639301276 0.0001335783 -0.4758868476 0.0001127235
5120 -225.0802394483 -0.5008540667 0.0001007208 -0.4336860137 0.0000872134
10240 -225.1391346804 -0.4325815478 0.0002649474 -0.3844895838 0.0002354921
20480 -225.2051623832 -0.3620186073 0.0004814483 -0.3300160619 0.0004388881
40960 -225.2754790266 -0.2913465425 0.0005350558 -0.2718030873 0.0004991644
81920 -225.3456102887 -0.2245637464 0.0004312863 -0.2137381730 0.0004104952
163840 -225.4073565178 -0.1683869578 0.0003182200 -0.1627569689 0.0003075803
327680 -225.4495340904 -0.1309635030 0.0002490785 -0.1277987144 0.0002430594
655360 -225.4664265871 -0.1166257649 0.0002266654 -0.1142283191 0.0002220059
1310720 -225.4740934702 -0.1113975601 0.0002214752 -0.1092613662 0.0002172281
2621440 -225.4806134212 -0.1057288983 0.0002107043 -0.1038428400 0.0002069457
5242880 -225.4872727125 -0.1007812130 0.0001989200 -0.0990967474 0.0001955952
10485760 -225.4945404796 -0.0948380287 0.0001852831 -0.0933745863 0.0001824240

24
data_AS/imidazole_loc.dat Normal file
View File

@ -0,0 +1,24 @@
1 -224.8330302569 -0.6551021540 0.0000000000 -0.5534545248 0.0000000000
5 -224.8643901853 -0.6162486195 0.0000000000 -0.5264700928 0.0000000000
10 -224.8980589098 -0.5799324454 0.0000000000 -0.5003956370 0.0000000000
20 -224.9269490949 -0.5484570310 0.0000000000 -0.4786186674 0.0000000000
40 -224.9567863728 -0.5194747666 0.0000000000 -0.4568846483 0.0000000000
80 -224.9911147267 -0.4836101511 0.0000000000 -0.4298473969 0.0000000000
160 -225.0337726408 -0.4400575533 0.0000000000 -0.3959654812 0.0000000000
320 -225.0830017556 -0.3921440952 0.0000000000 -0.3579207283 0.0000000000
640 -225.1410189014 -0.3385677715 0.0000000000 -0.3134209209 0.0000000000
1280 -225.2012404069 -0.2839953818 0.0000739981 -0.2666813699 0.0000694868
2560 -225.2594034726 -0.2359447287 0.0000187491 -0.2244812268 0.0000178382
5120 -225.3171642852 -0.1915338187 0.0000628534 -0.1844044870 0.0000605138
10240 -225.3664775158 -0.1546519281 0.0000962746 -0.1503366637 0.0000935882
20480 -225.4068633167 -0.1261096482 0.0001917667 -0.1234741522 0.0001877591
40960 -225.4369021006 -0.1064216999 0.0001894669 -0.1046951146 0.0001863930
81920 -225.4594411081 -0.0921061346 0.0001651134 -0.0908993667 0.0001629501
163840 -225.4768673150 -0.0815733224 0.0001574371 -0.0806732049 0.0001556999
327680 -225.4911002594 -0.0723644350 0.0001425890 -0.0716781737 0.0001412367
655360 -225.5035461957 -0.0651876972 0.0001289195 -0.0646450583 0.0001278463
1310720 -225.5151164846 -0.0580377796 0.0001172001 -0.0576161659 0.0001163487
2621440 -225.5261674747 -0.0515360832 0.0001026613 -0.0512098318 0.0001020114
5242880 -225.5368445213 -0.0450746639 0.0000901794 -0.0448299405 0.0000896897
10485760 -225.5470537689 -0.0389054404 0.0000775944 -0.0387268108 0.0000772381
20971520 -225.5566450708 -0.0328929292 0.0003390000 -0.0327677237 0.0003377096

26
data_AS/imidazole_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -224.8330585832 -0.9820508892 0.0000000000 -0.6650936925 0.0000000000
5 -224.8584541485 -0.9218449070 0.0000000000 -0.6518554391 0.0000000000
10 -224.8732889080 -0.8845207331 0.0000000000 -0.6423767736 0.0000000000
20 -224.8867943962 -0.8546159297 0.0000000000 -0.6314785761 0.0000000000
40 -224.9020763695 -0.8227953204 0.0000000000 -0.6182064064 0.0000000000
80 -224.9206693264 -0.7862683723 0.0000000000 -0.6014444109 0.0000000000
160 -224.9449242483 -0.7441542759 0.0000000000 -0.5811956424 0.0000000000
320 -224.9751083731 -0.6944371917 0.0000000000 -0.5550384254 0.0000000000
640 -225.0127213620 -0.6377637802 0.0000000000 -0.5222775910 0.0000000000
1280 -225.0569018782 -0.5734525864 0.0000800147 -0.4823583816 0.0000673042
2560 -225.1095150582 -0.5010011506 0.0001439982 -0.4335744026 0.0001246183
5120 -225.1687113241 -0.4281332648 0.0001012928 -0.3807319559 0.0000900780
10240 -225.2320022457 -0.3564093446 0.0002901503 -0.3250851452 0.0002646495
20480 -225.2953760674 -0.2891115532 0.0004195773 -0.2696709298 0.0003913638
40960 -225.3549391615 -0.2297437402 0.0004132798 -0.2182203391 0.0003925507
81920 -225.4056755812 -0.1815883453 0.0003577976 -0.1748590443 0.0003445383
163840 -225.4421589879 -0.1481078768 0.0002462914 -0.1438825635 0.0002392651
327680 -225.4641127143 -0.1286726845 0.0002223933 -0.1256194905 0.0002171163
655360 -225.4773917684 -0.1168088522 0.0002048819 -0.1143723629 0.0002006083
1310720 -225.4875581927 -0.1077434713 0.0002121557 -0.1057241724 0.0002081795
2621440 -225.4969398358 -0.0994772821 0.0001956513 -0.0977952444 0.0001923430
5242880 -225.5063739192 -0.0912500573 0.0001800778 -0.0898667946 0.0001773480
10485760 -225.5161861358 -0.0822038460 0.0001627234 -0.0811070766 0.0001605523
20971520 -225.5264336073 -0.0733050640 0.0001461833 -0.0724547083 0.0001444875
41943040 -225.5369973466 -0.0640624828 0.0001264332 -0.0634301001 0.0001251851
83886080 -225.5476158110 -0.0555171890 0.0002480000 -0.0550553299 0.0002459368

26
data_AS/imidazole_opt.dat Normal file
View File

@ -0,0 +1,26 @@
1 -224.8327631377 -0.9022344523 0.0000000000 -0.6459969870 0.0000000000
5 -224.8979879681 -0.7658240365 0.0000000000 -0.5914549496 0.0000000000
10 -224.9574748150 -0.6637153881 0.0000000000 -0.5337314704 0.0000000000
20 -225.0150490415 -0.5732711437 0.0000000000 -0.4790325936 0.0000000000
40 -225.0546392614 -0.5178028925 0.0000000000 -0.4424113611 0.0000000000
80 -225.0985992688 -0.4627860149 0.0000000000 -0.4035438065 0.0000000000
160 -225.1458873135 -0.4053967965 0.0000000000 -0.3621584663 0.0000000000
320 -225.1963188278 -0.3525316108 0.0000000000 -0.3208591229 0.0000000000
640 -225.2458781815 -0.3024033534 0.0000000000 -0.2799401609 0.0000000000
1280 -225.2950397035 -0.2553255463 0.0002092119 -0.2399257216 0.0001965934
2560 -225.3434366045 -0.2117811028 0.0000638541 -0.2017026138 0.0000608153
5120 -225.3866499053 -0.1748950772 0.0001133838 -0.1684089687 0.0001091789
10240 -225.4231311213 -0.1443028676 0.0001446125 -0.1401629363 0.0001404636
20480 -225.4527505945 -0.1204157881 0.0002042650 -0.1177033802 0.0001996639
40960 -225.4759900383 -0.1021632639 0.0001815134 -0.1003164520 0.0001782321
81920 -225.4946417031 -0.0880253885 0.0001707349 -0.0867167396 0.0001681966
163840 -225.5102134958 -0.0753540949 0.0001480303 -0.0744294199 0.0001462139
327680 -225.5236014689 -0.0654773650 0.0001302548 -0.0648024271 0.0001289121
655360 -225.5355172104 -0.0563801625 0.0001112802 -0.0558950664 0.0001103227
1310720 -225.5462372280 -0.0485496289 0.0000969365 -0.0482005008 0.0000962394
2621440 -225.5559089443 -0.0413387188 0.0000825428 -0.0410926835 0.0000820515
5242880 -225.5646184767 -0.0350763382 0.0000698366 -0.0349041383 0.0000694938
10485760 -225.5723912173 -0.0294350520 0.0000556300 -0.0293171314 0.0000554071
20971520 -225.5792238383 -0.0245227093 0.0000467732 -0.0244432914 0.0000466217
41943040 -225.5851082686 -0.0203449903 0.0000389840 -0.0202919196 0.0000388823
83886080 -225.5900616829 -0.0166920012 0.0001285858 -0.0166573558 0.0001283189

23
data_AS/pyrazine.dat Normal file
View File

@ -0,0 +1,23 @@
1 -262.7030109453 -1.0306722003 0.0000000000 -0.6761496253 0.0000000000
5 -262.7320027723 -0.9570533275 0.0000000000 -0.6716296334 0.0000000000
10 -262.7464378050 -0.9227855355 0.0000000000 -0.6657655754 0.0000000000
20 -262.7614210737 -0.8895616082 0.0000000000 -0.6548791089 0.0000000000
40 -262.7726904962 -0.8682006000 0.0000000000 -0.6466397521 0.0000000000
80 -262.7858938795 -0.8453465866 0.0000000000 -0.6377303286 0.0000000000
160 -262.8040912075 -0.8147995966 0.0000000000 -0.6240638196 0.0000000000
320 -262.8293274557 -0.7739238531 0.0000000000 -0.6042525354 0.0000000000
640 -262.8641621481 -0.7224304717 0.0000000000 -0.5775766762 0.0000000000
1280 -262.9099543954 -0.6603148328 0.0002657599 -0.5420693736 0.0002181691
2560 -262.9681221832 -0.5864907385 0.0002071559 -0.4964410706 0.0001753492
5120 -263.0374580194 -0.5058474152 0.0002792484 -0.4416402284 0.0002438034
10240 -263.1161242126 -0.4215457319 0.0004648700 -0.3790883808 0.0004180491
20480 -263.2015138125 -0.3362791359 0.0005146683 -0.3108596475 0.0004757643
40960 -263.2849103213 -0.2579656261 0.0006492249 -0.2440163643 0.0006141186
81920 -263.3553680881 -0.1952230558 0.0003671218 -0.1878129036 0.0003531868
163840 -263.3991231807 -0.1584142573 0.0002914583 -0.1538648386 0.0002830881
327680 -263.4163411602 -0.1440456893 0.0002765762 -0.1404157504 0.0002696065
655360 -263.4261747929 -0.1378531672 0.0002717284 -0.1346143584 0.0002653443
1310720 -263.4347703183 -0.1304966541 0.0002555812 -0.1276464682 0.0002499991
2621440 -263.4433197999 -0.1245985425 0.0002474604 -0.1220537367 0.0002424062
5242880 -263.4524344386 -0.1169942309 0.0002336928 -0.1147910866 0.0002292920
10485760 -263.4625123821 -0.1094132746 0.0002159786 -0.1075265658 0.0002122543

25
data_AS/pyrazine_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -262.7000901281 -0.7503913658 0.0000000000 -0.6186566949 0.0000000000
5 -262.7312433969 -0.7097837590 0.0000000000 -0.5920738521 0.0000000000
10 -262.7657013223 -0.6705304830 0.0000000000 -0.5654717157 0.0000000000
20 -262.7912299004 -0.6414430887 0.0000000000 -0.5457619428 0.0000000000
40 -262.8230739762 -0.6103002594 0.0000000000 -0.5240300695 0.0000000000
80 -262.8618066540 -0.5696750496 0.0000000000 -0.4955738593 0.0000000000
160 -262.9060452811 -0.5235135768 0.0000000000 -0.4612630033 0.0000000000
320 -262.9565765303 -0.4711592930 0.0000000000 -0.4214973570 0.0000000000
640 -263.0161471287 -0.4135447907 0.0000000000 -0.3760522212 0.0000000000
1280 -263.0826056333 -0.3544752866 0.0001510908 -0.3275136959 0.0001395987
2560 -263.1488654137 -0.2980510668 0.0001652723 -0.2796068863 0.0001550448
5120 -263.2148758541 -0.2470355306 0.0001424618 -0.2349735150 0.0001355058
10240 -263.2767222339 -0.2011705964 0.0002570757 -0.1937145873 0.0002475476
20480 -263.3278690796 -0.1650398889 0.0002567751 -0.1604275963 0.0002495991
40960 -263.3669958736 -0.1387885709 0.0002229603 -0.1358031800 0.0002181644
81920 -263.3956096422 -0.1204408584 0.0002203710 -0.1183524994 0.0002165499
163840 -263.4166862316 -0.1075437923 0.0002115545 -0.1059621789 0.0002084433
327680 -263.4337057967 -0.0974205618 0.0001923994 -0.0961650246 0.0001899198
655360 -263.4486095248 -0.0888717361 0.0001750913 -0.0878523043 0.0001730828
1310720 -263.4626624164 -0.0808002273 0.0001609703 -0.0799737312 0.0001593238
2621440 -263.4763527268 -0.0729041710 0.0001453066 -0.0722430176 0.0001439888
5242880 -263.4898999282 -0.0651062744 0.0001301367 -0.0645882171 0.0001291012
10485760 -263.5032444798 -0.0575147932 0.0001148383 -0.0571182249 0.0001140465
20971520 -263.5161266166 -0.0502819614 0.0000961072 -0.0499856392 0.0000955409
41943040 -263.5282697067 -0.0433306301 0.0000833767 -0.0431158633 0.0000829634

26
data_AS/pyrazine_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -262.7001219491 -1.1233190425 0.0000000000 -0.7130157350 0.0000000000
5 -262.7349625782 -1.0319185575 0.0000000000 -0.7046996849 0.0000000000
10 -262.7504259831 -0.9939091458 0.0000000000 -0.6930284226 0.0000000000
20 -262.7760070121 -0.9323964393 0.0000000000 -0.6774692802 0.0000000000
40 -262.7949251865 -0.8968023656 0.0000000000 -0.6639242216 0.0000000000
80 -262.8184206317 -0.8539711984 0.0000000000 -0.6452989929 0.0000000000
160 -262.8474353115 -0.8068414008 0.0000000000 -0.6236950905 0.0000000000
320 -262.8859364465 -0.7443303876 0.0000000000 -0.5913233298 0.0000000000
640 -262.9342865568 -0.6738464914 0.0000000000 -0.5508998938 0.0000000000
1280 -262.9927740709 -0.5945267538 0.0003090064 -0.5015121603 0.0002606619
2560 -263.0606369131 -0.5092134085 0.0003496306 -0.4434792662 0.0003044969
5120 -263.1338263324 -0.4267443973 0.0002026632 -0.3827316129 0.0001817613
10240 -263.2079849086 -0.3487274638 0.0004429622 -0.3209425601 0.0004076691
20480 -263.2808417815 -0.2776329934 0.0003626894 -0.2610990394 0.0003410900
40960 -263.3432748301 -0.2198929692 0.0003420796 -0.2101900231 0.0003269850
81920 -263.3869087636 -0.1801033932 0.0003469965 -0.1739385335 0.0003351189
163840 -263.4123905860 -0.1583710592 0.0002351693 -0.1538086174 0.0002283944
327680 -263.4280963303 -0.1448280591 0.0002699300 -0.1411254113 0.0002630290
655360 -263.4405375971 -0.1346226478 0.0002466731 -0.1315049405 0.0002409604
1310720 -263.4521041040 -0.1252629397 0.0002439609 -0.1226282918 0.0002388297
2621440 -263.4637071305 -0.1153896260 0.0002257701 -0.1132030671 0.0002214919
5242880 -263.4757526992 -0.1053805079 0.0002070187 -0.1035992702 0.0002035195
10485760 -263.4884137520 -0.0947822362 0.0001880961 -0.0933754867 0.0001853044
20971520 -263.5015942479 -0.0842769299 0.0001681878 -0.0831924965 0.0001660236
41943040 -263.5150134490 -0.0734139533 0.0001445643 -0.0726129077 0.0001429869
83886080 -263.5281886199 -0.0628073801 0.0002410000 -0.0622366698 0.0002388101

25
data_AS/pyrazine_opt.dat Normal file
View File

@ -0,0 +1,25 @@
1 -262.7000792511 -1.0421357739 0.0000000000 -0.7031827516 0.0000000000
5 -262.7558502928 -0.9174330912 0.0000000000 -0.6586695964 0.0000000000
10 -262.8171339039 -0.8056819662 0.0000000000 -0.6070204036 0.0000000000
20 -262.8865257418 -0.6903707879 0.0000000000 -0.5495253325 0.0000000000
40 -262.9373409104 -0.6152314160 0.0000000000 -0.5089863342 0.0000000000
80 -262.9850204006 -0.5560060903 0.0000000000 -0.4708032036 0.0000000000
160 -263.0362066436 -0.4935138542 0.0000000000 -0.4285762728 0.0000000000
320 -263.0851363986 -0.4363614738 0.0000000000 -0.3872255156 0.0000000000
640 -263.1383858638 -0.3808144534 0.0000000000 -0.3450493174 0.0000000000
1280 -263.1924768626 -0.3274883666 0.0002596874 -0.3018102724 0.0002393255
2560 -263.2467930702 -0.2775579455 0.0001374373 -0.2598759564 0.0001286818
5120 -263.2985316594 -0.2333205967 0.0001531531 -0.2214451886 0.0001453580
10240 -263.3459239849 -0.1942439728 0.0002325956 -0.1865247907 0.0002233523
20480 -263.3847179824 -0.1627139071 0.0002423784 -0.1576531282 0.0002348399
40960 -263.4145485192 -0.1384079025 0.0002770308 -0.1349443687 0.0002700983
81920 -263.4381038359 -0.1210735828 0.0002374487 -0.1185389713 0.0002324779
163840 -263.4577103971 -0.1060299356 0.0002011910 -0.1041547580 0.0001976328
327680 -263.4749323288 -0.0934194015 0.0001823093 -0.0920122137 0.0001795631
655360 -263.4904152475 -0.0818021943 0.0001621634 -0.0807548785 0.0001600872
1310720 -263.5044387157 -0.0716631895 0.0001426169 -0.0708834892 0.0001410652
2621440 -263.5172285641 -0.0625909550 0.0001248987 -0.0620125948 0.0001237446
5242880 -263.5289167233 -0.0540263281 0.0001081933 -0.0536067024 0.0001073529
10485760 -263.5396149054 -0.0466258293 0.0000928467 -0.0463218210 0.0000922413
20971520 -263.5492804371 -0.0399442242 0.0000794827 -0.0397272227 0.0000790509
41943040 -263.5579104196 -0.0328125804 0.0007840000 -0.0326706916 0.0007806098

23
data_AS/pyridazine.dat Normal file
View File

@ -0,0 +1,23 @@
1 -262.6698734467 -1.0377752366 0.0000000000 -0.6768067182 0.0000000000
5 -262.6955491828 -0.9712170178 0.0000000000 -0.6737844718 0.0000000000
10 -262.7101303069 -0.9369867384 0.0000000000 -0.6686654935 0.0000000000
20 -262.7240349386 -0.9068863462 0.0000000000 -0.6597121099 0.0000000000
40 -262.7348741793 -0.8849167370 0.0000000000 -0.6520785986 0.0000000000
80 -262.7449372548 -0.8665095100 0.0000000000 -0.6451279686 0.0000000000
160 -262.7597085253 -0.8392476715 0.0000000000 -0.6335200106 0.0000000000
320 -262.7804330206 -0.8046818158 0.0000000000 -0.6181240543 0.0000000000
640 -262.8092766576 -0.7604411973 0.0000000000 -0.5966009599 0.0000000000
1280 -262.8463309548 -0.7079600538 0.0001868851 -0.5688253568 0.0001501568
2560 -262.8927406079 -0.6456907912 0.0001612085 -0.5329601636 0.0001330632
5120 -262.9499268699 -0.5743330159 0.0002116512 -0.4880101811 0.0001798398
10240 -263.0184579200 -0.4951106063 0.0003870306 -0.4336330776 0.0003389733
20480 -263.0959512117 -0.4129579479 0.0004219842 -0.3722230957 0.0003803590
40960 -263.1781610255 -0.3325147918 0.0006344244 -0.3076809093 0.0005870423
81920 -263.2588647958 -0.2558775714 0.0005056751 -0.2421642129 0.0004785742
163840 -263.3264532280 -0.1961640053 0.0003755481 -0.1886879332 0.0003612355
327680 -263.3683970558 -0.1592527342 0.0002973133 -0.1546225701 0.0002886691
655360 -263.3850760616 -0.1463115686 0.0002822495 -0.1425447103 0.0002749829
1310720 -263.3946069579 -0.1391878484 0.0002763396 -0.1358556697 0.0002697240
2621440 -263.4029583468 -0.1328747311 0.0002653130 -0.1298992308 0.0002593718
5242880 -263.4111862512 -0.1269992098 0.0002537808 -0.1243247293 0.0002484364
10485760 -263.4198864947 -0.1200627449 0.0002380879 -0.1177193422 0.0002334409

View File

@ -0,0 +1,25 @@
1 -262.6673935752 -0.7520587476 0.0000000000 -0.6187842855 0.0000000000
5 -262.7018004050 -0.7080484837 0.0000000000 -0.5899992287 0.0000000000
10 -262.7363039287 -0.6679999058 0.0000000000 -0.5630424352 0.0000000000
20 -262.7693658517 -0.6336162779 0.0000000000 -0.5408317679 0.0000000000
40 -262.8063684169 -0.5967424266 0.0000000000 -0.5145556685 0.0000000000
80 -262.8454590895 -0.5532114851 0.0000000000 -0.4831645897 0.0000000000
160 -262.8860843192 -0.5129943553 0.0000000000 -0.4532607573 0.0000000000
320 -262.9364055569 -0.4624099317 0.0000000000 -0.4145915360 0.0000000000
640 -262.9952798783 -0.4067071226 0.0000000000 -0.3704838761 0.0000000000
1280 -263.0597655714 -0.3486309629 0.0001685260 -0.3225587041 0.0001559228
2560 -263.1240029228 -0.2949468889 0.0001442989 -0.2769982426 0.0001355178
5120 -263.1899160304 -0.2435397461 0.0001291947 -0.2318865354 0.0001230129
10240 -263.2503441155 -0.1987602402 0.0002180040 -0.1915459568 0.0002100912
20480 -263.3010318737 -0.1628706644 0.0002248636 -0.1584070284 0.0002187010
40960 -263.3393167734 -0.1375386556 0.0002633436 -0.1346099995 0.0002577361
81920 -263.3676226696 -0.1198214072 0.0002156602 -0.1177517082 0.0002119350
163840 -263.3890899392 -0.1070151390 0.0002009800 -0.1054451636 0.0001980315
327680 -263.4066475302 -0.0967153111 0.0001916923 -0.0954774383 0.0001892388
655360 -263.4219541358 -0.0879800326 0.0001733694 -0.0869807627 0.0001714003
1310720 -263.4362771799 -0.0797629124 0.0001591033 -0.0789581268 0.0001574980
2621440 -263.4500661666 -0.0714191859 0.0001428127 -0.0707852597 0.0001415451
5242880 -263.4635493482 -0.0638577596 0.0001273553 -0.0633605851 0.0001263637
10485760 -263.4767162190 -0.0564654754 0.0001118722 -0.0560847736 0.0001111180
20971520 -263.4893914720 -0.0489568857 0.0000967685 -0.0486764808 0.0000962142
41943040 -263.5012787716 -0.0424548238 0.0000815775 -0.0422493640 0.0000811827

26
data_AS/pyridazine_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -262.6674266126 -1.1367320474 0.0000000000 -0.7111206700 0.0000000000
5 -262.7046198181 -1.0370311411 0.0000000000 -0.6968253951 0.0000000000
10 -262.7244954597 -0.9879209825 0.0000000000 -0.6902540051 0.0000000000
20 -262.7478421089 -0.9329528642 0.0000000000 -0.6732782699 0.0000000000
40 -262.7699707730 -0.8875818332 0.0000000000 -0.6573170039 0.0000000000
80 -262.7874839187 -0.8550080207 0.0000000000 -0.6430356708 0.0000000000
160 -262.8108631499 -0.8140156601 0.0000000000 -0.6248065892 0.0000000000
320 -262.8406302114 -0.7664949215 0.0000000000 -0.6010668927 0.0000000000
640 -262.8779851731 -0.7094722660 0.0000000000 -0.5703298809 0.0000000000
1280 -262.9255999337 -0.6429358276 0.0003378279 -0.5312431922 0.0002791395
2560 -262.9833961146 -0.5672983559 0.0003922480 -0.4829010993 0.0003338931
5120 -263.0486609145 -0.4893776904 0.0003140681 -0.4290024383 0.0002753210
10240 -263.1195252377 -0.4103181383 0.0004065683 -0.3697625870 0.0003663834
20480 -263.1922396645 -0.3368166750 0.0004545783 -0.3109835099 0.0004197131
40960 -263.2603414951 -0.2693404096 0.0004828949 -0.2537983648 0.0004550299
81920 -263.3182318390 -0.2159083537 0.0004312635 -0.2065352832 0.0004125414
163840 -263.3594032022 -0.1786711971 0.0002921522 -0.1725859507 0.0002822020
327680 -263.3840569708 -0.1569797985 0.0002839566 -0.1524732349 0.0002758048
655360 -263.3996455862 -0.1442367841 0.0002511829 -0.1405451672 0.0002447541
1310720 -263.4119571399 -0.1337575846 0.0002563691 -0.1306668654 0.0002504452
2621440 -263.4232109606 -0.1227070667 0.0001394074 -0.1201674443 0.0001365222
5242880 -263.4314769110 -0.1170020811 0.0002327571 -0.1147255634 0.0002282283
10485760 -263.4456480588 -0.1059016874 0.0002105752 -0.1040905289 0.0002069739
20971520 -263.4577044537 -0.0957124363 0.0001910022 -0.0942647629 0.0001881133
41943040 -263.4701950183 -0.0859720072 0.0001702972 -0.0848324998 0.0001680400
83886080 -263.4830255142 -0.0751084858 0.0006780000 -0.0742583759 0.0006703261

View File

@ -0,0 +1,26 @@
1 -262.6660765549 -1.0528095810 0.0000000000 -0.7052171549 0.0000000000
5 -262.7363621681 -0.8918415137 0.0000000000 -0.6513977181 0.0000000000
10 -262.7955330989 -0.7884255630 0.0000000000 -0.6021117390 0.0000000000
20 -262.8681326412 -0.6685169993 0.0000000000 -0.5388650978 0.0000000000
40 -262.9097568835 -0.6137414394 0.0000000000 -0.5064256587 0.0000000000
80 -262.9507270769 -0.5597500705 0.0000000000 -0.4725949490 0.0000000000
160 -263.0003794396 -0.4958503395 0.0000000000 -0.4303950881 0.0000000000
320 -263.0534075779 -0.4375329332 0.0000000000 -0.3878625958 0.0000000000
640 -263.1096904961 -0.3798354693 0.0000000000 -0.3438994384 0.0000000000
1280 -263.1656049893 -0.3256363408 0.0001602970 -0.3002603789 0.0001478055
2560 -263.2228931961 -0.2728325119 0.0002417274 -0.2558082677 0.0002266440
5120 -263.2748638919 -0.2278780653 0.0001682111 -0.2165662489 0.0001598612
10240 -263.3194430574 -0.1906974579 0.0003379253 -0.1832674037 0.0003247588
20480 -263.3566052337 -0.1608344109 0.0002644991 -0.1558743035 0.0002563419
40960 -263.3860808436 -0.1373457216 0.0002491472 -0.1339165879 0.0002429267
81920 -263.4098562436 -0.1195891850 0.0002283061 -0.1171097204 0.0002235726
163840 -263.4295960980 -0.1045351481 0.0002047555 -0.1027121122 0.0002011847
327680 -263.4466583139 -0.0918787853 0.0001783424 -0.0905156539 0.0001756965
655360 -263.4619534428 -0.0809945654 0.0001606064 -0.0799670467 0.0001585689
1310720 -263.4758796973 -0.0709184163 0.0001414257 -0.0701532123 0.0001398997
2621440 -263.4887186944 -0.0621407931 0.0001240986 -0.0615691014 0.0001229569
5242880 -263.5005403704 -0.0535523041 0.0001069146 -0.0531390041 0.0001060895
10485760 -263.5113151932 -0.0461418982 0.0000873926 -0.0458435484 0.0000868275
20971520 -263.5210044498 -0.0393989982 0.0000749770 -0.0391871746 0.0000745739
41943040 -263.5296017498 -0.0335429965 0.0000656348 -0.0333937457 0.0000653428
83886080 -263.5370566938 -0.0284867105 0.0004048819 -0.0283820165 0.0004033938

23
data_AS/pyridine.dat Normal file
View File

@ -0,0 +1,23 @@
1 -246.7151847067 -0.9933204209 0.0000000000 -0.6579435424 0.0000000000
5 -246.7413165460 -0.9275292933 0.0000000000 -0.6541243444 0.0000000000
10 -246.7528365192 -0.9014770682 0.0000000000 -0.6495329945 0.0000000000
20 -246.7646291195 -0.8762922260 0.0000000000 -0.6419174775 0.0000000000
40 -246.7747851777 -0.8571462459 0.0000000000 -0.6346461279 0.0000000000
80 -246.7845118031 -0.8384175973 0.0000000000 -0.6267352322 0.0000000000
160 -246.7976974212 -0.8153765233 0.0000000000 -0.6168966208 0.0000000000
320 -246.8176361568 -0.7820834602 0.0000000000 -0.6015557866 0.0000000000
640 -246.8439921011 -0.7427468436 0.0000000000 -0.5824555371 0.0000000000
1280 -246.8779727143 -0.6940615042 0.0001345350 -0.5569677602 0.0001079611
2560 -246.9219692335 -0.6344103276 0.0002868510 -0.5226292313 0.0002363088
5120 -246.9774039107 -0.5653894269 0.0001422719 -0.4791903202 0.0001205812
10240 -247.0430008113 -0.4895296376 0.0002505965 -0.4274877730 0.0002188365
20480 -247.1172736356 -0.4107738507 0.0004242926 -0.3692162350 0.0003813673
40960 -247.1972085568 -0.3302540501 0.0006046617 -0.3049230543 0.0005582832
81920 -247.2760576418 -0.2566531011 0.0004774543 -0.2424209400 0.0004509781
163840 -247.3445489604 -0.1961149680 0.0003301326 -0.1884324823 0.0003172002
327680 -247.3898904458 -0.1571998983 0.0003006685 -0.1525991945 0.0002918690
655360 -247.4086219455 -0.1411771768 0.0002825380 -0.1375974417 0.0002753739
1310720 -247.4179162237 -0.1352191680 0.0002677174 -0.1320094584 0.0002613625
2621440 -247.4256629482 -0.1294619711 0.0002582660 -0.1265777496 0.0002525122
5242880 -247.4331866252 -0.1231475522 0.0002460799 -0.1205787629 0.0002409468
10485760 -247.4411001039 -0.1178425784 0.0002359767 -0.1155315250 0.0002313489

25
data_AS/pyridine_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -246.7129128322 -0.7135189127 0.0000000000 -0.5932193095 0.0000000000
5 -246.7441160042 -0.6727758805 0.0000000000 -0.5661091170 0.0000000000
10 -246.7783861819 -0.6343196678 0.0000000000 -0.5394779658 0.0000000000
20 -246.8068507495 -0.6036984446 0.0000000000 -0.5177769401 0.0000000000
40 -246.8376580962 -0.5747229547 0.0000000000 -0.4973663051 0.0000000000
80 -246.8776660709 -0.5348771042 0.0000000000 -0.4685799969 0.0000000000
160 -246.9173312498 -0.4940226226 0.0000000000 -0.4379668060 0.0000000000
320 -246.9651562202 -0.4456683147 0.0000000000 -0.4003935810 0.0000000000
640 -247.0217915395 -0.3913894670 0.0000000000 -0.3569939862 0.0000000000
1280 -247.0832030044 -0.3376417679 0.0000926894 -0.3126574833 0.0000858307
2560 -247.1455578401 -0.2854114389 0.0001221739 -0.2681825801 0.0001147989
5120 -247.2095261022 -0.2377136031 0.0000980514 -0.2262821038 0.0000933361
10240 -247.2722360491 -0.1932644612 0.0002577056 -0.1862500561 0.0002483524
20480 -247.3247137052 -0.1565680445 0.0002143093 -0.1523623017 0.0002085525
40960 -247.3623042785 -0.1322919467 0.0002122119 -0.1295401742 0.0002077978
81920 -247.3897059337 -0.1149835059 0.0001923317 -0.1130516615 0.0001891003
163840 -247.4101905690 -0.1029935079 0.0001978140 -0.1015218297 0.0001949874
327680 -247.4267865402 -0.0933550711 0.0001844272 -0.0921867184 0.0001821190
655360 -247.4413065109 -0.0848841910 0.0001690109 -0.0839409308 0.0001671328
1310720 -247.4548031796 -0.0777891479 0.0001547175 -0.0770130056 0.0001531738
2621440 -247.4679500476 -0.0703551698 0.0001402620 -0.0697310090 0.0001390177
5242880 -247.4809631437 -0.0628359010 0.0001250418 -0.0623457456 0.0001240664
10485760 -247.4938797596 -0.0556765714 0.0001100539 -0.0552988865 0.0001093074
20971520 -247.5064720194 -0.0488271144 0.0000957744 -0.0485428029 0.0000952167
41943040 -247.5184612721 -0.0421433216 0.0000818139 -0.0419364942 0.0000814124

25
data_AS/pyridine_no.dat Normal file
View File

@ -0,0 +1,25 @@
1 -246.7129399157 -1.0796424652 0.0000000000 -0.6912289838 0.0000000000
5 -246.7451859834 -0.9955376908 0.0000000000 -0.6837634163 0.0000000000
10 -246.7612837400 -0.9559036755 0.0000000000 -0.6705242472 0.0000000000
20 -246.7808939429 -0.9098073397 0.0000000000 -0.6602962533 0.0000000000
40 -246.7985008116 -0.8769202021 0.0000000000 -0.6479478918 0.0000000000
80 -246.8148608346 -0.8469860814 0.0000000000 -0.6352144125 0.0000000000
160 -246.8358971440 -0.8111625248 0.0000000000 -0.6191732111 0.0000000000
320 -246.8642032610 -0.7623964847 0.0000000000 -0.5952892296 0.0000000000
640 -246.9005063031 -0.7088224983 0.0000000000 -0.5661840926 0.0000000000
1280 -246.9468913356 -0.6420034453 0.0003185659 -0.5274750623 0.0002617362
2560 -247.0044221742 -0.5659022750 0.0003501213 -0.4793901381 0.0002965966
5120 -247.0711972456 -0.4853508329 0.0001289535 -0.4241231715 0.0001126858
10240 -247.1426530479 -0.4058591963 0.0003315019 -0.3651162275 0.0002982235
20480 -247.2146750021 -0.3319010244 0.0004821441 -0.3061260569 0.0004447014
40960 -247.2830284538 -0.2657199131 0.0004996168 -0.2502601195 0.0004705487
81920 -247.3402933572 -0.2124865594 0.0004137346 -0.2032100611 0.0003956722
163840 -247.3807951536 -0.1760364906 0.0002887170 -0.1700145051 0.0002788403
327680 -247.4051676896 -0.1547741664 0.0002783514 -0.1503003410 0.0002703055
655360 -247.4202874645 -0.1412721255 0.0011004544 -0.1376365033 0.0010721344
1310720 -247.4309882589 -0.1336741244 0.0002544698 -0.1305135688 0.0002484532
2621440 -247.4423088916 -0.1243988194 0.0002459875 -0.1217231117 0.0002406965
5242880 -247.4527864553 -0.1154370381 0.0002299552 -0.1131784717 0.0002254561
10485760 -247.4637428655 -0.1057773192 0.0002104625 -0.1039205954 0.0002067683
20971520 -247.4753699775 -0.0967407932 0.0001933432 -0.0952218594 0.0001903075
41943040 -247.4876731985 -0.0865878863 0.0001719015 -0.0853982537 0.0001695398

26
data_AS/pyridine_opt.dat Normal file
View File

@ -0,0 +1,26 @@
1 -246.7118870056 -1.0067840263 0.0000000000 -0.6849213857 0.0000000000
5 -246.7688641660 -0.8834964173 0.0000000000 -0.6381036222 0.0000000000
10 -246.8276799640 -0.7778658042 0.0000000000 -0.5925534694 0.0000000000
20 -246.9009523260 -0.6545688839 0.0000000000 -0.5271585398 0.0000000000
40 -246.9424432795 -0.5965223234 0.0000000000 -0.4924722742 0.0000000000
80 -246.9833507643 -0.5485456802 0.0000000000 -0.4624173551 0.0000000000
160 -247.0317499962 -0.4835452024 0.0000000000 -0.4193520742 0.0000000000
320 -247.0814997294 -0.4285047137 0.0000000000 -0.3796159837 0.0000000000
640 -247.1325590087 -0.3762862063 0.0000000000 -0.3400202192 0.0000000000
1280 -247.1875514636 -0.3220590795 0.0002031872 -0.2965514986 0.0001870945
2560 -247.2438608951 -0.2707064309 0.0002921716 -0.2534545100 0.0002735517
5120 -247.2953037895 -0.2262141286 0.0001614692 -0.2147671180 0.0001532985
10240 -247.3399242418 -0.1895029144 0.0003824830 -0.1819416460 0.0003672217
20480 -247.3773301879 -0.1588168656 0.0002469658 -0.1538363450 0.0002392209
40960 -247.4063755692 -0.1362711255 0.0002436173 -0.1328111896 0.0002374318
81920 -247.4298059568 -0.1187190280 0.0002281667 -0.1162125295 0.0002233495
163840 -247.4493004619 -0.1038986407 0.0002025481 -0.1020512414 0.0001989466
327680 -247.4660493917 -0.0913804075 0.0001788531 -0.0899958082 0.0001761431
655360 -247.4810289874 -0.0806105635 0.0001595184 -0.0795650310 0.0001574494
1310720 -247.4946860698 -0.0707805393 0.0001405736 -0.0699976197 0.0001390187
2621440 -247.5072584587 -0.0618014584 0.0001232810 -0.0612206815 0.0001221225
5242880 -247.5188564716 -0.0537110389 0.0001066334 -0.0532840435 0.0001057857
10485760 -247.5294922618 -0.0461922551 0.0000871502 -0.0458848501 0.0000865702
20971520 -247.5391420639 -0.0397040753 0.0000762811 -0.0394830722 0.0000758565
41943040 -247.5477116629 -0.0339456047 0.0000664697 -0.0337885930 0.0000661623
83886080 -247.5552052383 -0.0288927558 0.0005226684 -0.0287823046 0.0005206703

23
data_AS/pyrimidine.dat Normal file
View File

@ -0,0 +1,23 @@
1 -262.7136527987 -1.0211730025 0.0000000000 -0.6782342562 0.0000000000
5 -262.7376107140 -0.9608274590 0.0000000000 -0.6735305988 0.0000000000
10 -262.7507992762 -0.9309514066 0.0000000000 -0.6681968845 0.0000000000
20 -262.7636515398 -0.9040365236 0.0000000000 -0.6602569234 0.0000000000
40 -262.7742214793 -0.8828022587 0.0000000000 -0.6519360854 0.0000000000
80 -262.7845208149 -0.8638941724 0.0000000000 -0.6442975876 0.0000000000
160 -262.7988643128 -0.8386674233 0.0000000000 -0.6342672777 0.0000000000
320 -262.8192059484 -0.8051537924 0.0000000000 -0.6192227846 0.0000000000
640 -262.8472000129 -0.7616194955 0.0000000000 -0.5981611997 0.0000000000
1280 -262.8846203749 -0.7084866624 0.0002786429 -0.5698876008 0.0002241329
2560 -262.9314666445 -0.6448857380 0.0003773394 -0.5329011449 0.0003118143
5120 -262.9893141886 -0.5735147420 0.0002562076 -0.4876732420 0.0002178594
10240 -263.0571473127 -0.4948020649 0.0003645814 -0.4335669844 0.0003194620
20480 -263.1342380486 -0.4120242904 0.0005367083 -0.3716403140 0.0004841036
40960 -263.2163964436 -0.3294439550 0.0006144729 -0.3051260940 0.0005691157
81920 -263.2971622124 -0.2524317107 0.0010365427 -0.2391096954 0.0009818395
163840 -263.3653018555 -0.1931837215 0.0003673215 -0.1859832386 0.0003536305
327680 -263.4079570427 -0.1565879340 0.0002956881 -0.1521587161 0.0002873243
655360 -263.4242075344 -0.1442830086 0.0002841167 -0.1406575620 0.0002769776
1310720 -263.4331873712 -0.1374813566 0.0002749647 -0.1342654380 0.0002685328
2621440 -263.4411404070 -0.1314475882 0.0002619641 -0.1285580697 0.0002562056
5242880 -263.4491831289 -0.1254101676 0.0002504285 -0.1228268612 0.0002452699
10485760 -263.4577074705 -0.1189137388 0.0002375073 -0.1166316081 0.0002329492

View File

@ -0,0 +1,25 @@
1 -262.7108199783 -0.7403178444 0.0000000000 -0.6141139959 0.0000000000
5 -262.7421605649 -0.6997992324 0.0000000000 -0.5872448375 0.0000000000
10 -262.7771286192 -0.6600319199 0.0000000000 -0.5599812761 0.0000000000
20 -262.8024749259 -0.6307194594 0.0000000000 -0.5395110618 0.0000000000
40 -262.8326859569 -0.5996183026 0.0000000000 -0.5178015686 0.0000000000
80 -262.8734464568 -0.5593009711 0.0000000000 -0.4886682305 0.0000000000
160 -262.9178763289 -0.5117163141 0.0000000000 -0.4531542905 0.0000000000
320 -262.9674522719 -0.4615299714 0.0000000000 -0.4142879277 0.0000000000
640 -263.0292446074 -0.4023724125 0.0000000000 -0.3670338856 0.0000000000
1280 -263.0935261889 -0.3442498010 0.0001442435 -0.3189259673 0.0001336326
2560 -263.1601353883 -0.2888543544 0.0001049694 -0.2716702699 0.0000987247
5120 -263.2254042027 -0.2395088533 0.0001475284 -0.2282518205 0.0001405945
10240 -263.2872886248 -0.1954044815 0.0002626255 -0.1884431252 0.0002532694
20480 -263.3390926619 -0.1593402595 0.0003193441 -0.1551068862 0.0003108597
40960 -263.3767735873 -0.1346607812 0.0002248111 -0.1318923706 0.0002201893
81920 -263.4040738776 -0.1178493019 0.0002075418 -0.1158761043 0.0002040668
163840 -263.4247996334 -0.1057013441 0.0002038138 -0.1041936024 0.0002009065
327680 -263.4415955095 -0.0955516359 0.0001877410 -0.0943596585 0.0001853990
655360 -263.4564292139 -0.0868726646 0.0001731433 -0.0859111531 0.0001712270
1310720 -263.4702730460 -0.0791369576 0.0001553672 -0.0783541211 0.0001538303
2621440 -263.4837751760 -0.0714858885 0.0001426106 -0.0708580957 0.0001413582
5242880 -263.4971752356 -0.0637721529 0.0001273302 -0.0632807359 0.0001263490
10485760 -263.5104092559 -0.0560063389 0.0001101769 -0.0556336852 0.0001094438
20971520 -263.5232669909 -0.0489785724 0.0000937262 -0.0486997803 0.0000931927
41943040 -263.5354370145 -0.0421939175 0.0000822493 -0.0419919263 0.0000818556

26
data_AS/pyrimidine_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -262.7108524320 -1.1145817464 0.0000000000 -0.7138548756 0.0000000000
5 -262.7406340798 -1.0367646500 0.0000000000 -0.7063201165 0.0000000000
10 -262.7605995593 -0.9833035101 0.0000000000 -0.6939252074 0.0000000000
20 -262.7775444564 -0.9468526361 0.0000000000 -0.6832119551 0.0000000000
40 -262.7962103471 -0.9101803332 0.0000000000 -0.6696515164 0.0000000000
80 -262.8149703392 -0.8755598117 0.0000000000 -0.6551058028 0.0000000000
160 -262.8390269329 -0.8316913042 0.0000000000 -0.6351978915 0.0000000000
320 -262.8691964864 -0.7817766620 0.0000000000 -0.6109383306 0.0000000000
640 -262.9076225782 -0.7242760734 0.0000000000 -0.5799790715 0.0000000000
1280 -262.9567419413 -0.6552271570 0.0002308094 -0.5398643824 0.0001901719
2560 -263.0156437139 -0.5759267653 0.0002665991 -0.4893449410 0.0002265200
5120 -263.0825602631 -0.4946282767 0.0001970678 -0.4331624464 0.0001725788
10240 -263.1549236877 -0.4130281419 0.0004869618 -0.3721384993 0.0004387528
20480 -263.2287031271 -0.3363545342 0.0005211360 -0.3107368626 0.0004814448
40960 -263.2983905496 -0.2690965441 0.0005064567 -0.2537106192 0.0004774995
81920 -263.3569470572 -0.2134004548 0.0003895746 -0.2043286299 0.0003730135
163840 -263.3977173761 -0.1763337591 0.0002736914 -0.1704685495 0.0002645878
327680 -263.4214269108 -0.1562162454 0.0002721926 -0.1517958060 0.0002644904
655360 -263.4361213318 -0.1442447327 0.0002709951 -0.1405890000 0.0002641270
1310720 -263.4477670109 -0.1348204736 0.0002590323 -0.1316998396 0.0002530366
2621440 -263.4586211040 -0.1254048259 0.0002468375 -0.1227653135 0.0002416421
5242880 -263.4695589551 -0.1164413310 0.0002308812 -0.1142132073 0.0002264632
10485760 -263.4809939372 -0.1066727900 0.0002123668 -0.1048436099 0.0002087252
20971520 -263.4930704678 -0.0969658996 0.0001942628 -0.0954893642 0.0001913047
41943040 -263.5057430605 -0.0867360768 0.0001730136 -0.0855825351 0.0001707126
83886080 -263.5187721051 -0.0756938949 0.0006340000 -0.0748382690 0.0006268334

View File

@ -0,0 +1,26 @@
1 -262.7105085438 -1.0309117550 0.0000000000 -0.7046000495 0.0000000000
5 -262.7712672927 -0.8945821242 0.0000000000 -0.6574024237 0.0000000000
10 -262.8322836880 -0.7850571827 0.0000000000 -0.6028904822 0.0000000000
20 -262.8998685651 -0.6741555663 0.0000000000 -0.5442311511 0.0000000000
40 -262.9526905803 -0.5961890392 0.0000000000 -0.4981222543 0.0000000000
80 -262.9994615770 -0.5402417047 0.0000000000 -0.4610338139 0.0000000000
160 -263.0495407638 -0.4805525361 0.0000000000 -0.4197283386 0.0000000000
320 -263.0975580851 -0.4275484517 0.0000000000 -0.3803755448 0.0000000000
640 -263.1493025062 -0.3739929123 0.0000000000 -0.3397107362 0.0000000000
1280 -263.2045401886 -0.3195759174 0.0001300006 -0.2952671501 0.0001201120
2560 -263.2594368749 -0.2692175668 0.0002498905 -0.2527275689 0.0002345843
5120 -263.3103860697 -0.2261482239 0.0002133047 -0.2151415318 0.0002029231
10240 -263.3563925882 -0.1887858613 0.0002976950 -0.1815894284 0.0002863470
20480 -263.3940811772 -0.1588527576 0.0002349715 -0.1540816946 0.0002279143
40960 -263.4235292958 -0.1362185930 0.0002595246 -0.1328969612 0.0002531962
81920 -263.4470841844 -0.1178287951 0.0002271304 -0.1154503690 0.0002225457
163840 -263.4665945914 -0.1033162856 0.0002015841 -0.1015559761 0.0001981495
327680 -263.4836274976 -0.0909597562 0.0001754170 -0.0896401831 0.0001728722
655360 -263.4988673856 -0.0797439247 0.0001586015 -0.0787608381 0.0001566462
1310720 -263.5127309145 -0.0698115785 0.0001396702 -0.0690792031 0.0001382050
2621440 -263.5253820823 -0.0606894404 0.0001207610 -0.0601502630 0.0001196881
5242880 -263.5369611042 -0.0528219311 0.0001048968 -0.0524245909 0.0001041077
10485760 -263.5475551548 -0.0455803625 0.0000895037 -0.0452924216 0.0000889383
20971520 -263.5571424133 -0.0388975987 0.0000745760 -0.0386936751 0.0000741850
41943040 -263.5656777940 -0.0330979947 0.0000645103 -0.0329543993 0.0000642304
83886080 -263.5731040934 -0.0276550637 0.0004600085 -0.0275579563 0.0004583932

23
data_AS/pyrrole.dat Normal file
View File

@ -0,0 +1,23 @@
1 -208.8286146930 -0.8603342407 0.0000000000 -0.6050970817 0.0000000000
5 -208.8473778554 -0.8173308444 0.0000000000 -0.5976459829 0.0000000000
10 -208.8576555269 -0.7931547553 0.0000000000 -0.5932099575 0.0000000000
20 -208.8665759065 -0.7760940885 0.0000000000 -0.5863973619 0.0000000000
40 -208.8770329419 -0.7548347384 0.0000000000 -0.5767784960 0.0000000000
80 -208.8897612000 -0.7317751423 0.0000000000 -0.5661933512 0.0000000000
160 -208.9057332219 -0.7051957109 0.0000000000 -0.5532020758 0.0000000000
320 -208.9277354578 -0.6707945189 0.0000000000 -0.5347944867 0.0000000000
640 -208.9567585269 -0.6275872113 0.0000000000 -0.5107191492 0.0000000000
1280 -208.9947046002 -0.5746402969 0.0001066664 -0.4791491829 0.0000889410
2560 -209.0411114563 -0.5150256040 0.0001532930 -0.4406837953 0.0001311658
5120 -209.0972465595 -0.4480907979 0.0001586846 -0.3939680904 0.0001395179
10240 -209.1619594322 -0.3773946032 0.0001814996 -0.3408008287 0.0001639006
20480 -209.2327976010 -0.3052383484 0.0003166343 -0.2826870536 0.0002932410
40960 -209.3051205975 -0.2362265106 0.0004099655 -0.2236285881 0.0003881021
81920 -209.3712447533 -0.1763103594 0.0003381478 -0.1698215095 0.0003257027
163840 -209.4192674170 -0.1337152804 0.0002368953 -0.1302750918 0.0002308005
327680 -209.4404137138 -0.1154564442 0.0002224518 -0.1130168723 0.0002177515
655360 -209.4485834842 -0.1090423052 0.0002047682 -0.1069183923 0.0002007798
1310720 -209.4551096421 -0.1041549084 0.0002085936 -0.1022585770 0.0002047958
2621440 -209.4616350962 -0.0990049480 0.0001965778 -0.0973219999 0.0001932362
5242880 -209.4686886509 -0.0934553959 0.0001858901 -0.0919821190 0.0001829596
10485760 -209.4765526183 -0.0874287698 0.0001715667 -0.0861665442 0.0001690898

25
data_AS/pyrrole_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -208.8264291688 -0.6289665163 0.0000000000 -0.5322739264 0.0000000000
5 -208.8576142779 -0.5895429902 0.0000000000 -0.5048371461 0.0000000000
10 -208.8911463974 -0.5536021857 0.0000000000 -0.4788096230 0.0000000000
20 -208.9228562748 -0.5210277794 0.0000000000 -0.4559579594 0.0000000000
40 -208.9511295606 -0.4961599859 0.0000000000 -0.4372169023 0.0000000000
80 -208.9843096507 -0.4621915064 0.0000000000 -0.4114349968 0.0000000000
160 -209.0223874061 -0.4239966748 0.0000000000 -0.3817086829 0.0000000000
320 -209.0706041351 -0.3766117481 0.0000000000 -0.3439121177 0.0000000000
640 -209.1253270250 -0.3269467179 0.0000000000 -0.3026802783 0.0000000000
1280 -209.1813284993 -0.2774269811 0.0000661835 -0.2603511334 0.0000621098
2560 -209.2352730342 -0.2333420306 0.0000527654 -0.2217419806 0.0000501423
5120 -209.2924931100 -0.1890693252 0.0000862922 -0.1818698976 0.0000830063
10240 -209.3423204962 -0.1521874888 0.0001018539 -0.1478551377 0.0000989544
20480 -209.3831554843 -0.1234416275 0.0002345550 -0.1208241247 0.0002295814
40960 -209.4131310063 -0.1036877036 0.0001787240 -0.1019922620 0.0001758016
81920 -209.4352892858 -0.0896635580 0.0001650451 -0.0884798914 0.0001628663
163840 -209.4523865367 -0.0793805665 0.0001495964 -0.0784988314 0.0001479347
327680 -209.4663450839 -0.0710435829 0.0001393842 -0.0703617121 0.0001380464
655360 -209.4784843591 -0.0638673097 0.0001271096 -0.0633296828 0.0001260396
1310720 -209.4897299727 -0.0572350522 0.0001125614 -0.0568121707 0.0001117298
2621440 -209.5004607949 -0.0507837844 0.0001013775 -0.0504569141 0.0001007250
5242880 -209.5108438605 -0.0443949651 0.0000885232 -0.0441498077 0.0000880343
10485760 -209.5208079967 -0.0384504792 0.0000768302 -0.0382701954 0.0000764699
20971520 -209.5302070842 -0.0329502285 0.0000636614 -0.0328209661 0.0000634117
41943040 -209.5388722618 -0.0277722103 0.0000533583 -0.0276827349 0.0000531864

26
data_AS/pyrrole_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -208.8264556181 -0.9449317743 0.0000000000 -0.6417933053 0.0000000000
5 -208.8510503972 -0.8868815539 0.0000000000 -0.6299491620 0.0000000000
10 -208.8667103665 -0.8486957297 0.0000000000 -0.6199814906 0.0000000000
20 -208.8811848662 -0.8165731673 0.0000000000 -0.6086417940 0.0000000000
40 -208.8989185712 -0.7819418973 0.0000000000 -0.5935690239 0.0000000000
80 -208.9220022067 -0.7383621237 0.0000000000 -0.5726585729 0.0000000000
160 -208.9492416443 -0.6913269298 0.0000000000 -0.5481009779 0.0000000000
320 -208.9826679594 -0.6391919160 0.0000000000 -0.5183822863 0.0000000000
640 -209.0252036277 -0.5750532547 0.0000000000 -0.4794462212 0.0000000000
1280 -209.0756735282 -0.5061912608 0.0001709009 -0.4341399717 0.0001465748
2560 -209.1335587584 -0.4347915242 0.0001362208 -0.3836380292 0.0001201943
5120 -209.1959518078 -0.3641256681 0.0001880655 -0.3299491553 0.0001704139
10240 -209.2592515041 -0.2967157399 0.0002332784 -0.2752645134 0.0002164134
20480 -209.3202548460 -0.2367467808 0.0003618578 -0.2239640794 0.0003423200
40960 -209.3731411261 -0.1868255578 0.0004598575 -0.1793802862 0.0004415315
81920 -209.4122429204 -0.1503870132 0.0003000131 -0.1458465033 0.0002909551
163840 -209.4365923710 -0.1285462983 0.0002214839 -0.1253750829 0.0002160200
327680 -209.4510671621 -0.1157864575 0.0002054173 -0.1133008610 0.0002010076
655360 -209.4616849123 -0.1065643891 0.0001941440 -0.1045152074 0.0001904107
1310720 -209.4712296177 -0.0979805096 0.0001876209 -0.0962884726 0.0001843808
2621440 -209.4806983410 -0.0897605152 0.0001776515 -0.0883729822 0.0001749053
5242880 -209.4904864478 -0.0811862396 0.0001604920 -0.0800778233 0.0001583009
10485760 -209.5006816739 -0.0721508589 0.0001429037 -0.0712972585 0.0001412130
20971520 -209.5111777181 -0.0635192328 0.0001255052 -0.0628754302 0.0001242331
41943040 -209.5217154840 -0.0544886896 0.0001072256 -0.0540282452 0.0001063195
83886080 -209.5319153655 -0.0459786345 0.0001020000 -0.0456604270 0.0001012941

25
data_AS/pyrrole_opt.dat Normal file
View File

@ -0,0 +1,25 @@
1 -208.8264042465 -0.8669264649 0.0000000000 -0.6230061398 0.0000000000
5 -208.8863955315 -0.7442663557 0.0000000000 -0.5733227022 0.0000000000
10 -208.9433366716 -0.6489275376 0.0000000000 -0.5207817685 0.0000000000
20 -209.0034556430 -0.5543343158 0.0000000000 -0.4630140729 0.0000000000
40 -209.0385100499 -0.5035380558 0.0000000000 -0.4288904299 0.0000000000
80 -209.0809046758 -0.4530424445 0.0000000000 -0.3938749389 0.0000000000
160 -209.1251556705 -0.3989949861 0.0000000000 -0.3553853693 0.0000000000
320 -209.1744333849 -0.3474024261 0.0000000000 -0.3153653374 0.0000000000
640 -209.2207134428 -0.3009364942 0.0000000000 -0.2778358351 0.0000000000
1280 -209.2693189648 -0.2546790676 0.0001400999 -0.2388090644 0.0001313698
2560 -209.3180566239 -0.2111647359 0.0000721905 -0.2007313326 0.0000686237
5120 -209.3618180195 -0.1732471696 0.0001334157 -0.1666147078 0.0001283081
10240 -209.3983740463 -0.1430579803 0.0001334058 -0.1388313713 0.0001294643
20480 -209.4281075941 -0.1188794134 0.0001905731 -0.1161406756 0.0001861827
40960 -209.4507450776 -0.1008870199 0.0001835667 -0.0990221157 0.0001801734
81920 -209.4688596680 -0.0863048856 0.0001637209 -0.0849981644 0.0001612420
163840 -209.4839736791 -0.0750657201 0.0001454221 -0.0741150759 0.0001435804
327680 -209.4970515722 -0.0653486133 0.0001289468 -0.0646515320 0.0001275713
655360 -209.5087562853 -0.0562636422 0.0001110283 -0.0557617963 0.0001100379
1310720 -209.5193505153 -0.0485968588 0.0000964774 -0.0482336627 0.0000957563
2621440 -209.5289686136 -0.0416807958 0.0000825648 -0.0414210527 0.0000820503
5242880 -209.5376590754 -0.0352938550 0.0000703231 -0.0351126476 0.0000699620
10485760 -209.5454369632 -0.0297586296 0.0000567127 -0.0296334900 0.0000564742
20971520 -209.5523182278 -0.0247741588 0.0000482303 -0.0246899334 0.0000480664
41943040 -209.5582518194 -0.0205463355 0.0000400965 -0.0204901625 0.0000399869

23
data_AS/tetrazine.dat Normal file
View File

@ -0,0 +1,23 @@
1 -294.6157430739 -1.1204802691 0.0000000000 -0.7122378292 0.0000000000
5 -294.6469904871 -1.0359287134 0.0000000000 -0.7094435574 0.0000000000
10 -294.6675720931 -0.9856821721 0.0000000000 -0.7011633516 0.0000000000
20 -294.6852734400 -0.9460472098 0.0000000000 -0.6890181673 0.0000000000
40 -294.6993431546 -0.9207073454 0.0000000000 -0.6801703138 0.0000000000
80 -294.7161487645 -0.8902582579 0.0000000000 -0.6679426050 0.0000000000
160 -294.7391722748 -0.8507358737 0.0000000000 -0.6508625068 0.0000000000
320 -294.7696902095 -0.8024640103 0.0000000000 -0.6283933295 0.0000000000
640 -294.8112515521 -0.7426157723 0.0000000000 -0.5972301004 0.0000000000
1280 -294.8630384013 -0.6739349745 0.0003146893 -0.5576755384 0.0002604027
2560 -294.9263838978 -0.5945801930 0.0002644185 -0.5074512641 0.0002256710
5120 -295.0010089594 -0.5084378475 0.0001366463 -0.4475034392 0.0001202698
10240 -295.0859054379 -0.4192795962 0.0003230577 -0.3800469144 0.0002928286
20480 -295.1744799025 -0.3304850674 0.0003492984 -0.3074963632 0.0003250010
40960 -295.2587041489 -0.2521454304 0.0004441379 -0.2396377802 0.0004221065
81920 -295.3247058826 -0.1933295373 0.0003746945 -0.1864666216 0.0003613934
163840 -295.3594241384 -0.1638424491 0.0003238613 -0.1591802809 0.0003146457
327680 -295.3739519072 -0.1526425849 0.0003046151 -0.1487288601 0.0002968049
655360 -295.3848530336 -0.1440851370 0.0002866602 -0.1406870779 0.0002798997
1310720 -295.3951269529 -0.1359485354 0.0002700078 -0.1329894712 0.0002641308
2621440 -295.4055320552 -0.1286069629 0.0002620539 -0.1260151068 0.0002567727
5242880 -295.4165828590 -0.1200612220 0.0002375303 -0.1178532978 0.0002331621
10485760 -295.4286550146 -0.1105312159 0.0002141421 -0.1087037322 0.0002106016

25
data_AS/tetrazine_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -294.6074799028 -0.8186361470 0.0000000000 -0.6659013372 0.0000000000
5 -294.6444777709 -0.7708759474 0.0000000000 -0.6355499009 0.0000000000
10 -294.6780795427 -0.7315502539 0.0000000000 -0.6102825583 0.0000000000
20 -294.7024931765 -0.7029833079 0.0000000000 -0.5923858146 0.0000000000
40 -294.7395696180 -0.6629022881 0.0000000000 -0.5647793082 0.0000000000
80 -294.7828539758 -0.6123582651 0.0000000000 -0.5296564754 0.0000000000
160 -294.8287363469 -0.5630465927 0.0000000000 -0.4938093449 0.0000000000
320 -294.8812813361 -0.5101343758 0.0000000000 -0.4539721502 0.0000000000
640 -294.9446123651 -0.4488636134 0.0000000000 -0.4064199303 0.0000000000
1280 -295.0161100553 -0.3849360033 0.0001729504 -0.3544674884 0.0001592610
2560 -295.0923127619 -0.3180540336 0.0002522269 -0.2980169971 0.0002363369
5120 -295.1634314955 -0.2605468830 0.0000821943 -0.2477754456 0.0000781653
10240 -295.2286115464 -0.2114277903 0.0002115355 -0.2036247068 0.0002037285
20480 -295.2816119321 -0.1737807380 0.0002370444 -0.1689447291 0.0002304479
40960 -295.3206078389 -0.1474291812 0.0002302836 -0.1442323338 0.0002252901
81920 -295.3493151613 -0.1290305683 0.0002232833 -0.1267419816 0.0002193230
163840 -295.3711627763 -0.1158037962 0.0002167681 -0.1140429283 0.0002134720
327680 -295.3892128834 -0.1050432841 0.0002076906 -0.1036395407 0.0002049151
655360 -295.4053895135 -0.0955388942 0.0001882231 -0.0944058960 0.0001859909
1310720 -295.4207654069 -0.0865459316 0.0001733981 -0.0856346396 0.0001715723
2621440 -295.4358202709 -0.0777057472 0.0001543931 -0.0769849074 0.0001529609
5242880 -295.4506440850 -0.0693082887 0.0001382517 -0.0687463315 0.0001371308
10485760 -295.4651346552 -0.0607778609 0.0001214105 -0.0603545417 0.0001205648
20971520 -295.4790239999 -0.0528723297 0.0001019543 -0.0525596289 0.0001013513
41943040 -295.4919509326 -0.0453543088 0.0000884302 -0.0451301763 0.0000879932

25
data_AS/tetrazine_no.dat Normal file
View File

@ -0,0 +1,25 @@
1 -294.6119832057 -1.2198588742 0.0000000000 -0.7490132141 0.0000000000
5 -294.6475323449 -1.1222298278 0.0000000000 -0.7429591763 0.0000000000
10 -294.6739099386 -1.0511182243 0.0000000000 -0.7297294721 0.0000000000
20 -294.7007710834 -0.9872378716 0.0000000000 -0.7091297680 0.0000000000
40 -294.7284023993 -0.9372826812 0.0000000000 -0.6894421820 0.0000000000
80 -294.7617803731 -0.8789841413 0.0000000000 -0.6658444644 0.0000000000
160 -294.7968732393 -0.8198033152 0.0000000000 -0.6387840974 0.0000000000
320 -294.8388192504 -0.7539984246 0.0000000000 -0.6043283386 0.0000000000
640 -294.8875065376 -0.6832168551 0.0000000000 -0.5636238259 0.0000000000
1280 -294.9450281743 -0.6069682173 0.0004482916 -0.5152355335 0.0003805401
2560 -295.0146567755 -0.5221866125 0.0001410412 -0.4569117165 0.0001234106
5120 -295.0910549115 -0.4365114076 0.0001664257 -0.3929531926 0.0001498186
10240 -295.1700352056 -0.3546122936 0.0002533943 -0.3273790775 0.0002339343
20480 -295.2455000611 -0.2802846691 0.0004725201 -0.2642881424 0.0004455523
40960 -295.3074456307 -0.2221577975 0.0003693779 -0.2127066651 0.0003536637
81920 -295.3486719964 -0.1848314351 0.0003519791 -0.1786253139 0.0003401606
163840 -295.3723870203 -0.1638574117 0.0003110350 -0.1591722579 0.0003021416
327680 -295.3885101834 -0.1511279502 0.0003022434 -0.1472694021 0.0002945266
655360 -295.4023726080 -0.1387824158 0.0002761798 -0.1356133185 0.0002698732
1310720 -295.4155062462 -0.1277850729 0.0002553401 -0.1251692830 0.0002501132
2621440 -295.4285807424 -0.1171284134 0.0002342399 -0.1149824601 0.0002299483
5242880 -295.4419450547 -0.1059464235 0.0002113867 -0.1042348367 0.0002079717
10485760 -295.4556825531 -0.0946503190 0.0001898851 -0.0933201723 0.0001872166
20971520 -295.4696799692 -0.0833388224 0.0001662830 -0.0823358822 0.0001642819
41943040 -295.4836014146 -0.0717965854 0.0002140000 -0.0710724284 0.0002118415

27
data_AS/tetrazine_opt.dat Normal file
View File

@ -0,0 +1,27 @@
1 -294.6112065766 -1.1273527798 0.0000000000 -0.7437776882 0.0000000000
5 -294.6832230442 -0.9600301800 0.0000000000 -0.6896390504 0.0000000000
10 -294.7483010805 -0.8367245478 0.0000000000 -0.6348827135 0.0000000000
20 -294.8187749456 -0.7231337269 0.0000000000 -0.5760712819 0.0000000000
40 -294.8599758001 -0.6633573523 0.0000000000 -0.5430374405 0.0000000000
80 -294.9028567607 -0.6041889191 0.0000000000 -0.5080909722 0.0000000000
160 -294.9584433760 -0.5352774341 0.0000000000 -0.4619543656 0.0000000000
320 -295.0181183798 -0.4672584965 0.0000000000 -0.4131446779 0.0000000000
640 -295.0826634815 -0.4006691171 0.0000000000 -0.3628261194 0.0000000000
1280 -295.1456176230 -0.3390352752 0.0001399996 -0.3129345206 0.0001292217
2560 -295.2062058862 -0.2819452800 0.0001563391 -0.2647022908 0.0001467779
5120 -295.2595135483 -0.2355759039 0.0001973798 -0.2241527040 0.0001878088
10240 -295.3044472132 -0.1983724153 0.0002791545 -0.1907762185 0.0002684649
20480 -295.3421749499 -0.1678536356 0.0003399050 -0.1627406719 0.0003295512
40960 -295.3723879772 -0.1440161502 0.0002307410 -0.1404388019 0.0002250095
81920 -295.3970146605 -0.1254504303 0.0002370416 -0.1228563168 0.0002321400
163840 -295.4176865719 -0.1095130081 0.0002197981 -0.1076083370 0.0002159753
327680 -295.4356547693 -0.0962850213 0.0001880490 -0.0948610966 0.0001852680
655360 -295.4518888674 -0.0841157407 0.0001665762 -0.0830623438 0.0001644901
1310720 -295.4667976931 -0.0734360702 0.0001459008 -0.0726561482 0.0001443512
2621440 -295.4805208764 -0.0638969713 0.0001277184 -0.0633233539 0.0001265718
5242880 -295.4930614999 -0.0549999937 0.0001100207 -0.0545866622 0.0001091939
10485760 -295.5043957965 -0.0474227878 0.0000916723 -0.0471243088 0.0000910953
20971520 -295.5145155229 -0.0401949748 0.0000778491 -0.0399864883 0.0000774453
20971520 -295.5145155231 -0.0403462562 0.0000783588 -0.0401362260 0.0000779509
41943040 -295.5233970070 -0.0342300943 0.0000675299 -0.0340832612 0.0000672402
83886080 -295.5310677084 -0.0288541710 0.0003223874 -0.0287527301 0.0003212540

23
data_AS/thiophene.dat Normal file
View File

@ -0,0 +1,23 @@
1 -551.3210024465 -0.8304750349 0.0000000000 -0.5672048175 0.0000000000
5 -551.3390082466 -0.7859095083 0.0000000000 -0.5612988692 0.0000000000
10 -551.3489146500 -0.7624084149 0.0000000000 -0.5562918192 0.0000000000
20 -551.3595444789 -0.7429636882 0.0000000000 -0.5495124131 0.0000000000
40 -551.3700835704 -0.7215753168 0.0000000000 -0.5411537071 0.0000000000
80 -551.3816539000 -0.7007788814 0.0000000000 -0.5323460555 0.0000000000
160 -551.3966602790 -0.6747497355 0.0000000000 -0.5201568107 0.0000000000
320 -551.4175719123 -0.6409689761 0.0000000000 -0.5034010735 0.0000000000
640 -551.4455823650 -0.5986434340 0.0000000000 -0.4809558550 0.0000000000
1280 -551.4808147051 -0.5486950493 0.0001193211 -0.4522050566 0.0000983381
2560 -551.5255857803 -0.4909013779 0.0001119466 -0.4161567712 0.0000949016
5120 -551.5803153638 -0.4257541925 0.0001260263 -0.3717891415 0.0001100522
10240 -551.6437720121 -0.3561323311 0.0002088627 -0.3202453201 0.0001878159
20480 -551.7136675195 -0.2856620620 0.0003573473 -0.2639548937 0.0003301928
40960 -551.7834920581 -0.2199677074 0.0003846253 -0.2080223787 0.0003637382
81920 -551.8449554574 -0.1648894557 0.0003151677 -0.1586875874 0.0003033135
163840 -551.8865103192 -0.1278250592 0.0002238752 -0.1243506347 0.0002177900
327680 -551.9029380023 -0.1142878479 0.0002259915 -0.1116212944 0.0002207187
655360 -551.9104977097 -0.1086779665 0.0002139108 -0.1063257415 0.0002092810
1310720 -551.9169743581 -0.1039761063 0.0002075569 -0.1018664635 0.0002033457
2621440 -551.9235649730 -0.0987294313 0.0001968448 -0.0968630271 0.0001931236
5242880 -551.9307459629 -0.0927505765 0.0001845975 -0.0911338871 0.0001813799
10485760 -551.9388230657 -0.0862354828 0.0001709396 -0.0848685016 0.0001682299

25
data_AS/thiophene_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -551.3185150328 -0.6113097669 0.0000000000 -0.5076877088 0.0000000000
5 -551.3486837538 -0.5716175899 0.0000000000 -0.4809072978 0.0000000000
10 -551.3804949970 -0.5376831125 0.0000000000 -0.4571579274 0.0000000000
20 -551.4105914058 -0.5042799941 0.0000000000 -0.4348874763 0.0000000000
40 -551.4406154143 -0.4766772738 0.0000000000 -0.4148319699 0.0000000000
80 -551.4747906383 -0.4423165738 0.0000000000 -0.3897256917 0.0000000000
160 -551.5078676821 -0.4081836398 0.0000000000 -0.3640762586 0.0000000000
320 -551.5543401922 -0.3620040301 0.0000000000 -0.3278286847 0.0000000000
640 -551.6059759807 -0.3129853152 0.0000000000 -0.2880311062 0.0000000000
1280 -551.6587282532 -0.2660808395 0.0000343218 -0.2486052515 0.0000320676
2560 -551.7112902765 -0.2228099023 0.0000184473 -0.2110465837 0.0000174734
5120 -551.7647368794 -0.1822938508 0.0000299188 -0.1748767922 0.0000287015
10240 -551.8119111809 -0.1469613922 0.0001057372 -0.1424828372 0.0001025150
20480 -551.8493106968 -0.1207239157 0.0001286151 -0.1179443432 0.0001256539
40960 -551.8774871804 -0.1022077264 0.0001764987 -0.1003683548 0.0001733224
81920 -551.8985752644 -0.0887074662 0.0001437674 -0.0874085264 0.0001416622
163840 -551.9150292072 -0.0789939179 0.0001533602 -0.0780132752 0.0001514563
327680 -551.9285778020 -0.0710146336 0.0001407464 -0.0702475052 0.0001392260
655360 -551.9405311994 -0.0637198284 0.0001291129 -0.0631165455 0.0001278905
1310720 -551.9516742462 -0.0571868334 0.0001141202 -0.0567105856 0.0001131698
2621440 -551.9624001303 -0.0504421822 0.0001009245 -0.0500783515 0.0001001966
5242880 -551.9727907149 -0.0442831861 0.0000885039 -0.0440084150 0.0000879548
10485760 -551.9827758926 -0.0384958744 0.0000768902 -0.0382929433 0.0000764849
20971520 -551.9921850997 -0.0328222808 0.0000633736 -0.0326783296 0.0000630957
41943040 -552.0007974453 -0.0278941692 0.0000541144 -0.0277931461 0.0000539184

26
data_AS/thiophene_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -551.3185775249 -0.9144893807 0.0000000000 -0.5958405389 0.0000000000
5 -551.3428990512 -0.8555680116 0.0000000000 -0.5856723767 0.0000000000
10 -551.3653467655 -0.7969576996 0.0000000000 -0.5705634380 0.0000000000
20 -551.3812076909 -0.7601039092 0.0000000000 -0.5578966007 0.0000000000
40 -551.3998546015 -0.7252662102 0.0000000000 -0.5450267088 0.0000000000
80 -551.4216498142 -0.6863269346 0.0000000000 -0.5273930909 0.0000000000
160 -551.4468894029 -0.6451903582 0.0000000000 -0.5065693480 0.0000000000
320 -551.4792178681 -0.5948831734 0.0000000000 -0.4792353005 0.0000000000
640 -551.5196280713 -0.5379334267 0.0000000000 -0.4454427951 0.0000000000
1280 -551.5678828479 -0.4736283977 0.0001697220 -0.4040831583 0.0001448009
2560 -551.6218473196 -0.4072406567 0.0001993539 -0.3577143294 0.0001751096
5120 -551.6800127084 -0.3417419159 0.0001109032 -0.3085174678 0.0001001211
10240 -551.7392556455 -0.2795165003 0.0002603826 -0.2585097325 0.0002408138
20480 -551.7956968214 -0.2234372595 0.0003814249 -0.2108556223 0.0003599470
40960 -551.8441114455 -0.1761142515 0.0003307737 -0.1687786739 0.0003169962
81920 -551.8796816906 -0.1441878964 0.0002740624 -0.1395550758 0.0002652567
163840 -551.9016566693 -0.1250001801 0.0002282096 -0.1216634206 0.0002221178
327680 -551.9153793007 -0.1125960679 0.0002145298 -0.1099792060 0.0002095439
655360 -551.9259810746 -0.1036021476 0.0001948823 -0.1014454819 0.0001908254
1310720 -551.9356675097 -0.0948884662 0.0001870198 -0.0931233961 0.0001835409
2621440 -551.9453000303 -0.0868988268 0.0001697794 -0.0854537822 0.0001669561
5242880 -551.9552126766 -0.0784511282 0.0001546448 -0.0773025362 0.0001523807
10485760 -551.9654584368 -0.0697395647 0.0001386788 -0.0688551679 0.0001369202
20971520 -551.9758966290 -0.0609768268 0.0001205405 -0.0603193775 0.0001192408
41943040 -551.9862824001 -0.0522454792 0.0001029009 -0.0517763480 0.0001019769
83886080 -551.9962159599 -0.0438770401 0.0001650000 -0.0435559024 0.0001637924

26
data_AS/thiophene_opt.dat Normal file
View File

@ -0,0 +1,26 @@
1 -551.3184383249 -0.8416960912 0.0000000000 -0.5869208904 0.0000000000
5 -551.3811360707 -0.7056860204 0.0000000000 -0.5371938442 0.0000000000
10 -551.4362571033 -0.6131284222 0.0000000000 -0.4865660423 0.0000000000
20 -551.4866636286 -0.5349711301 0.0000000000 -0.4394223758 0.0000000000
40 -551.5181544846 -0.4974775411 0.0000000000 -0.4152553716 0.0000000000
80 -551.5542416129 -0.4478076223 0.0000000000 -0.3832594202 0.0000000000
160 -551.5980176669 -0.3928696361 0.0000000000 -0.3453804442 0.0000000000
320 -551.6469423036 -0.3420294947 0.0000000000 -0.3069618901 0.0000000000
640 -551.6946850539 -0.2926920834 0.0000000000 -0.2682939667 0.0000000000
1280 -551.7414815410 -0.2486247984 0.0001382407 -0.2318266156 0.0001289005
2560 -551.7881540941 -0.2058800094 0.0001346874 -0.1948895156 0.0001274973
5120 -551.8292174156 -0.1701407066 0.0000828150 -0.1630294921 0.0000793537
10240 -551.8633410980 -0.1410064903 0.0001334588 -0.1364179630 0.0001291159
20480 -551.8908797320 -0.1183659211 0.0002125538 -0.1153179326 0.0002070804
40960 -551.9128090669 -0.1013276450 0.0001790106 -0.0992121660 0.0001752733
81920 -551.9306679344 -0.0872188869 0.0001669920 -0.0857209593 0.0001641240
163840 -551.9456118470 -0.0757187999 0.0001519647 -0.0746309309 0.0001497814
327680 -551.9584945480 -0.0662274666 0.0001298854 -0.0654221208 0.0001283059
655360 -551.9699925794 -0.0574713512 0.0001139675 -0.0568823934 0.0001127996
1310720 -551.9805021866 -0.0493882798 0.0000979929 -0.0489649178 0.0000971529
2621440 -551.9901775210 -0.0425408111 0.0000849057 -0.0422356842 0.0000842967
5242880 -551.9989755176 -0.0362941477 0.0000722586 -0.0360784659 0.0000718292
10485760 -552.0068737378 -0.0305680872 0.0000595464 -0.0304193884 0.0000592567
20971520 -552.0137919964 -0.0257205295 0.0000499404 -0.0256185010 0.0000497423
41943040 -552.0197539827 -0.0213949513 0.0000418083 -0.0213264805 0.0000416745
83886080 -552.0247736591 -0.0180328271 0.0001482798 -0.0179858195 0.0001478933

23
data_AS/triazine.dat Normal file
View File

@ -0,0 +1,23 @@
1 -278.7173193914 -1.0491908465 0.0000000000 -0.6991397646 0.0000000000
5 -278.7408207379 -0.9904478639 0.0000000000 -0.6932589520 0.0000000000
10 -278.7526902945 -0.9623690087 0.0000000000 -0.6855408160 0.0000000000
20 -278.7659892672 -0.9351738768 0.0000000000 -0.6793128907 0.0000000000
40 -278.7774858374 -0.9119990746 0.0000000000 -0.6716060762 0.0000000000
80 -278.7899790770 -0.8884382049 0.0000000000 -0.6630302525 0.0000000000
160 -278.8069368955 -0.8590125906 0.0000000000 -0.6503126266 0.0000000000
320 -278.8287653985 -0.8236684352 0.0000000000 -0.6343444914 0.0000000000
640 -278.8569568493 -0.7798062099 0.0000000000 -0.6127746576 0.0000000000
1280 -278.8934481520 -0.7275616150 0.0001338622 -0.5850898003 0.0001076492
2560 -278.9386925164 -0.6663458631 0.0001574680 -0.5499780372 0.0001299685
5120 -278.9931983696 -0.5968591062 0.0001463162 -0.5063716337 0.0001241338
10240 -279.0581292279 -0.5197675208 0.0003083749 -0.4537786017 0.0002692241
20480 -279.1332258220 -0.4379698708 0.0002606102 -0.3933145979 0.0002340384
40960 -279.2128143253 -0.3573345497 0.0004356965 -0.3291875811 0.0004013771
81920 -279.2932682386 -0.2799176124 0.0005453718 -0.2637228027 0.0005138190
163840 -279.3650172349 -0.2139385597 0.0003792562 -0.2051095119 0.0003636046
327680 -279.4163177677 -0.1679621848 0.0003282229 -0.1628855149 0.0003183024
655360 -279.4394134420 -0.1485988239 0.0002903195 -0.1448151458 0.0002829272
1310720 -279.4495948203 -0.1422506190 0.0002842865 -0.1388708102 0.0002775320
2621440 -279.4578766982 -0.1362034529 0.0002722911 -0.1331612723 0.0002662093
5242880 -279.4660339264 -0.1297593200 0.0002588154 -0.1270458105 0.0002534031
10485760 -279.4746273243 -0.1231705112 0.0002455254 -0.1207647986 0.0002407299

25
data_AS/triazine_loc.dat Normal file
View File

@ -0,0 +1,25 @@
1 -278.7138218047 -0.7672842354 0.0000000000 -0.6348362094 0.0000000000
5 -278.7453221827 -0.7268934736 0.0000000000 -0.6081416365 0.0000000000
10 -278.7808657070 -0.6859803680 0.0000000000 -0.5803914977 0.0000000000
20 -278.8027687769 -0.6588557830 0.0000000000 -0.5617951354 0.0000000000
40 -278.8329951233 -0.6241369723 0.0000000000 -0.5375918868 0.0000000000
80 -278.8747499830 -0.5814114475 0.0000000000 -0.5067769553 0.0000000000
160 -278.9226579060 -0.5291743869 0.0000000000 -0.4681216856 0.0000000000
320 -278.9739646749 -0.4781206037 0.0000000000 -0.4287098107 0.0000000000
640 -279.0411607026 -0.4136161528 0.0000000000 -0.3772708172 0.0000000000
1280 -279.1085130424 -0.3516278614 0.0000914608 -0.3258204126 0.0000847481
2560 -279.1795310521 -0.2923391759 0.0001060650 -0.2751612877 0.0000998326
5120 -279.2463701078 -0.2405766176 0.0001046906 -0.2295404747 0.0000998880
10240 -279.3066678974 -0.1971790157 0.0001851556 -0.1902856139 0.0001786825
20480 -279.3581886048 -0.1617573177 0.0002005892 -0.1575196439 0.0001953343
40960 -279.3960129403 -0.1368956043 0.0002655317 -0.1341183377 0.0002601448
81920 -279.4230760971 -0.1201495460 0.0002450732 -0.1181535745 0.0002410019
163840 -279.4439212289 -0.1078353743 0.0002179216 -0.1063072132 0.0002148334
327680 -279.4609009035 -0.0971298775 0.0001905506 -0.0959280280 0.0001881928
655360 -279.4759529754 -0.0885615058 0.0001751068 -0.0875868441 0.0001731796
1310720 -279.4901277361 -0.0803980391 0.0001593871 -0.0796096424 0.0001578242
2621440 -279.5039597907 -0.0721698932 0.0001441138 -0.0715451648 0.0001428663
5242880 -279.5176418893 -0.0644897774 0.0001285606 -0.0639997374 0.0001275837
10485760 -279.5311326646 -0.0566069404 0.0001110649 -0.0562362035 0.0001103375
20971520 -279.5442317272 -0.0491981345 0.0000948334 -0.0489239501 0.0000943049
41943040 -279.5565232393 -0.0422680534 0.0000823398 -0.0420706589 0.0000819552

26
data_AS/triazine_no.dat Normal file
View File

@ -0,0 +1,26 @@
1 -278.7138523894 -1.1451954631 0.0000000000 -0.7352950061 0.0000000000
5 -278.7441159391 -1.0657520740 0.0000000000 -0.7266207710 0.0000000000
10 -278.7631156421 -1.0153321287 0.0000000000 -0.7127603865 0.0000000000
20 -278.7817113701 -0.9740663938 0.0000000000 -0.7020958151 0.0000000000
40 -278.7984006613 -0.9411230746 0.0000000000 -0.6896727564 0.0000000000
80 -278.8177522544 -0.9054268064 0.0000000000 -0.6741910063 0.0000000000
160 -278.8451858474 -0.8556016577 0.0000000000 -0.6526602116 0.0000000000
320 -278.8796866445 -0.8013897786 0.0000000000 -0.6261203491 0.0000000000
640 -278.9232887757 -0.7348158960 0.0000000000 -0.5907346493 0.0000000000
1280 -278.9754367844 -0.6610398185 0.0002424959 -0.5473169224 0.0002007778
2560 -279.0366895463 -0.5786494179 0.0002362227 -0.4942946712 0.0002017865
5120 -279.1047855524 -0.4955670768 0.0002578390 -0.4360886485 0.0002268930
10240 -279.1785919105 -0.4135219827 0.0003243330 -0.3740625595 0.0002933843
20480 -279.2515458857 -0.3366856783 0.0004553403 -0.3118819256 0.0004217952
40960 -279.3198944038 -0.2693057256 0.0005299051 -0.2543416746 0.0005004608
81920 -279.3766199767 -0.2149724698 0.0003958097 -0.2060040584 0.0003792970
163840 -279.4163864777 -0.1803114484 0.0002964193 -0.1743442692 0.0002866097
327680 -279.4399574614 -0.1596623803 0.0002761954 -0.1551689397 0.0002684223
655360 -279.4550138120 -0.1475286758 0.0002814693 -0.1438074810 0.0002743696
1310720 -279.4671977909 -0.1367131409 0.0002672039 -0.1335935579 0.0002611067
2621440 -279.4786419596 -0.1273320154 0.0002504148 -0.1246861549 0.0002452114
5242880 -279.4901656221 -0.1174155503 0.0002320224 -0.1152153653 0.0002276746
10485760 -279.5020918041 -0.1070426749 0.0002132344 -0.1052552262 0.0002096737
20971520 -279.5145362088 -0.0971390439 0.0001924795 -0.0957013830 0.0001896308
41943040 -279.5274230266 -0.0864926382 0.0001710467 -0.0853799496 0.0001688463
83886080 -279.5405108689 -0.0759281311 0.0004930000 -0.0750917591 0.0004875695

26
data_AS/triazine_opt.dat Normal file
View File

@ -0,0 +1,26 @@
1 -278.7134960325 -1.0691120878 0.0000000000 -0.7294645520 0.0000000000
5 -278.7765574014 -0.9238530883 0.0000000000 -0.6833439835 0.0000000000
10 -278.8367937965 -0.8170519807 0.0000000000 -0.6298119499 0.0000000000
20 -278.8962105554 -0.7169047597 0.0000000000 -0.5746384847 0.0000000000
40 -278.9549361534 -0.6241739811 0.0000000000 -0.5198075163 0.0000000000
80 -279.0093126459 -0.5571488811 0.0000000000 -0.4751371325 0.0000000000
160 -279.0636526903 -0.4950068549 0.0000000000 -0.4314994550 0.0000000000
320 -279.1195990306 -0.4315457702 0.0000000000 -0.3842397021 0.0000000000
640 -279.1727910588 -0.3762350310 0.0000000000 -0.3420303366 0.0000000000
1280 -279.2265966980 -0.3222280727 0.0002348111 -0.2980850046 0.0002172178
2560 -279.2796976662 -0.2726014879 0.0002786126 -0.2561464398 0.0002617947
5120 -279.3280011396 -0.2319668501 0.0001528016 -0.2206784626 0.0001453657
10240 -279.3727884830 -0.1951994503 0.0002185718 -0.1876475774 0.0002101157
20480 -279.4117951746 -0.1641595482 0.0002915570 -0.1591467426 0.0002826540
40960 -279.4424932901 -0.1397916832 0.0002677950 -0.1363550085 0.0002612115
81920 -279.4667254088 -0.1208466277 0.0002399277 -0.1183912405 0.0002350528
163840 -279.4865677784 -0.1057345338 0.0002059792 -0.1039248892 0.0002024539
327680 -279.5037078083 -0.0928471405 0.0001827471 -0.0914963640 0.0001800884
655360 -279.5192169391 -0.0813478834 0.0001616261 -0.0803422639 0.0001596281
1310720 -279.5333112669 -0.0710154697 0.0001414496 -0.0702698598 0.0001399645
2621440 -279.5461590765 -0.0616917287 0.0001230634 -0.0611440835 0.0001219709
5242880 -279.5578710581 -0.0534596932 0.0001069263 -0.0530595595 0.0001061260
10485760 -279.5684895794 -0.0461369266 0.0000908874 -0.0458469424 0.0000903161
20971520 -279.5780608073 -0.0393858869 0.0000753499 -0.0391802273 0.0000749564
41943040 -279.5865415612 -0.0336833383 0.0000661089 -0.0335372561 0.0000658222
83886080 -279.5939459808 -0.0286565393 0.0004816018 -0.0285538270 0.0004798757