Different energetics files generated by CREST

dummy@example.com (saeed_E) — Sat, 20 Sep 2025 11:26:59 +0000

Dear Tian,
As you know better than me, when a metadynamic-based conformer sampling is performed by "CREST"; e.g. using:

crest input.xyz --nci --gfn 2 --uhf 0 --chrg 0 --mdlen 50 --tstep 1 --shake 2 --ewin 12 --alpb water

four different energetics files namely ensemble_energies.log, crest_conformers.xyz, crest_rotamers.xyz, and crest.energies are generated. Please let me know which of these files should be considered to extract the most accurate and reliable energy values. In other words, which of these files should be considered to perform subsequent DFT calculations on the most stable conformers?

For a given run, I have included the contents of these files:

File: crest.energies:
1 0.000
2 0.015
3 0.035
4 0.022
5 0.037
6 0.038
7 0.042
8 0.051
9 0.059
10 0.081
11 0.083
12 0.087
13 0.089
14 0.089
15 0.090
16 0.093
17 0.093
18 0.094
19 0.097
20 0.074
21 0.099
22 0.101
23 0.113
24 0.118
25 0.134
26 0.136
27 0.096
28 0.143
29 0.152
30 0.153
31 0.168
32 0.184
33 0.186
34 0.186
35 0.170
36 0.218
37 0.239
38 0.242
39 0.250
40 0.264
41 0.266
42 0.224
43 0.247
44 0.263
45 0.301
46 0.310
47 0.346
48 0.366
49 0.372
50 0.380
51 0.404
52 0.405
53 0.423
54 0.459

File: crest_conformers.xyz

15
-25.22624504
Rb -0.1133600174 0.0061015474 -0.0204473199
O 2.2693478974 0.8718320526 0.5367175953
H -2.7514041284 -2.6379304082 0.1122514618
O -2.5008084684 -1.9086341647 -0.4696009828
H -3.0941665007 -1.9810494416 -1.2288873187
H 3.2304764057 0.9038264952 0.5870304808
O 1.6374310978 0.3281691211 -1.9114580510
H 1.9716408609 0.5629924957 -0.9663869273
H 2.2642186304 -1.8692387395 1.8356403922
O 1.5268443211 -1.4663964578 1.3593833212
H -3.3125286083 2.0270654766 0.6053074927
H 1.9041239089 -0.5567286386 1.0651944736
O -2.3532732165 2.1403548010 0.5750774501
H 2.4057605713 0.5080315692 -2.4685740490
H -2.2051061826 3.0760576693 0.7617443627
15
-25.22622097
Rb -0.1122189025 -0.0639313173 -0.0430592853
O 2.3339496951 -0.8969948861 -0.2784280097
H -2.5159004039 -2.7595653233 -1.3004761235
O -2.5083794918 -1.9940426930 -0.7114622624
H -3.4017779298 -1.9502383295 -0.3459380160
H 3.2963827869 -0.8976665108 -0.2509131073
O 1.5874086152 1.2434049026 -1.5260933739
H 1.9705240276 0.4108804837 -1.0602092243
H 2.1976047631 -0.1443352621 2.6589469219
O 1.4835356539 -0.0516406930 2.0150880829
H -2.9169145880 2.4792796481 0.1102691982
H 1.9057983274 -0.3936133173 1.1424746467
O -2.3219546914 1.9962905011 0.6983708237
H 2.3439435944 1.5949435872 -2.0129248783
H -2.4843269974 2.3666690090 1.5753583422
15
-25.22618949
Rb -0.1150174448 -0.0475965953 -0.0177917647
O 2.2958603077 -0.9482714783 -0.3116500467
H -3.4166666751 -1.8811161781 -0.5893918400
O -2.4678384443 -1.9890634585 -0.7398070534
H -2.3777166663 -2.8503557818 -1.1673102449
H 3.2581854102 -0.9784805252 -0.2989466032
O 1.5865993438 1.2182033520 -1.5394413676
H 1.9553025559 0.3736291461 -1.0851004937
H 2.2699931073 -0.1568867179 2.6124253735
O 1.5286777439 -0.0752329810 1.9985677333
H -2.7882145358 2.6421956301 0.0794870480
H 1.9148044068 -0.4311750945 1.1136471107
O -2.3575243633 2.0174011717 0.6768788689
H 2.3384431645 1.5428740330 -2.0517647151
H -2.6995133116 2.2348970268 1.5535323357
15
-25.22621028
Rb -0.1326317391 0.0586915700 0.0237467635
O 2.3139005996 0.8279759186 0.4138073153
H -2.2467686246 -2.9492448091 -0.5475732216
O -2.3447872504 -2.0045377278 -0.7214684956
H -3.1767383864 -1.9251157844 -1.2062531576
H 3.2768626757 0.8214251742 0.4225584977
O 1.5556059159 0.1085497442 -1.9536251300
H 1.9406779883 0.4034239525 -1.0470880780
H 2.2385621287 -1.8204265214 1.8976324557
O 1.4995317175 -1.4073640371 1.4327193605
H -3.3220787931 2.0979322585 0.7590079900
H 1.9066302592 -0.5384106268 1.0646665864
O -2.3620312743 2.2014123147 0.7180591286
H 2.3175774336 0.1559689997 -2.5452362703
H -2.1999556934 3.1264602518 0.9428244940
15
-25.22618613
Rb -0.1085151023 -0.0005848678 -0.0061597281
O 2.2430125875 -0.3216208416 1.0389711131
H -2.4935548801 -1.5558189990 2.5368541348
O -2.4566571180 -0.7751699538 1.9696719433
H -3.2686227445 -0.2875482148 2.1606168478
H 3.2015753268 -0.3663836143 1.1183363079
O 1.6600255851 1.9098464663 -0.1330027990
H 1.9782353726 1.0562772195 0.3432186382
H 2.3097028554 -2.2756032887 -1.2748485652
O 1.5685378967 -1.7031670113 -1.0382870741
H -2.6363843028 1.7959323464 -2.1075304176
H 1.9198642679 -1.1893936020 -0.2178457933
O -2.4559768924 0.8929941477 -1.8157155557
H 2.4435010243 2.4746918661 -0.1252431801
H -3.1251389065 0.3516799276 -2.2547097534
15
-25.22618449
Rb -0.1104899923 0.0536403501 0.0270131740
O 2.3458624702 0.8545341894 0.2400310131
H -3.1152250611 -2.0837730623 -0.9056202508
O -2.3996632246 -2.0249930377 -0.2591639191
H -2.4740005991 -2.8307572199 0.2678020173
H 3.3081332310 0.8258495784 0.2192925030
O 1.5289881170 -1.1780733951 1.6204003741
H 1.9373270665 -0.3889724173 1.1041725085
H 2.2054907806 -0.0217790098 -2.6572108642
O 1.4902928434 -0.0893827831 -2.0114855807
H -2.3465113339 3.1149154557 0.0302357051
H 1.9118727412 0.2887826264 -1.1525487269
O -2.4006167573 2.1851505506 0.2862801603
H 2.2718772486 -1.5126049123 2.1392584396
H -3.2963189235 2.0721624038 0.6313661464
15
-25.22617806
Rb -0.1199746197 -0.0030183789 -0.0839353174
O 2.2336011210 0.9107763382 0.5415086313
H -3.1871548314 -2.0545050502 -1.0169606857
O -2.5025881542 -1.9690474229 -0.3405960878
H -2.6672363328 -2.6965558420 0.2730305874
H 3.1897078940 0.9453752251 0.6508206806
O 1.3933479296 -1.2974838682 1.6002354673
H 1.8071002105 -0.4377395304 1.2203576651
H 2.5763314375 0.2061283543 -2.3813599886
O 1.7647800057 0.1044487884 -1.8674933446
H -3.2309067136 2.1827520597 0.6015463690
H 2.0354560223 0.4389907455 -0.9306238969
O -2.2805983018 2.2575224536 0.4425210656
H 2.0746577633 -1.6260337783 2.2009389495
H -2.0844024793 3.1988558573 0.5283173050
15
-25.22616363
Rb -0.1358796852 0.0388026492 -0.0518895432
O 2.2655233633 0.7944356232 0.6255520257
H -2.3022827859 -3.0118259902 0.0330863767
O -2.4101530734 -2.1039693233 -0.2777897741
H -3.2893606069 -2.0793561728 -0.6774215171
H 3.2258114745 0.8013180981 0.6961360236
O 1.6854262292 0.4431811191 -1.8659950179
H 2.0005571568 0.6003248731 -0.8967112392
H 2.1782311447 -2.0603352555 1.6695510939
O 1.4521189741 -1.5846827645 1.2462841341
H -2.1065055775 3.2019686539 0.6139049723
H 1.8577108408 -0.6663218025 1.0370528685
O -2.3147994655 2.2655046109 0.5048877190
H 2.4665878371 0.6615424978 -2.3904994153
H -3.2729010509 2.2074362120 0.6173143963
15
-25.22615045
Rb -0.1148320731 -0.0026904250 0.0320483334
O 2.2963260498 -0.3308246338 0.9620099221
H -3.4186980306 -0.7128687723 1.8355707142
O -2.4756174656 -0.9093675134 1.9124311528
H -2.3993319962 -1.4687320453 2.6959000707
H 3.2587182571 -0.3570069811 0.9763405456
O 1.5937390938 1.9554357645 -0.0234391447
H 1.9574447777 1.0806969354 0.3756512847
H 2.2624578500 -2.2042015424 -1.4182054387
O 1.5272895158 -1.6513810519 -1.1235292674
H -2.8915030859 0.4257616844 -2.4864147149
H 1.9141588760 -1.1603708594 -0.3056865642
O -2.3556699573 0.9490448381 -1.8760766332
H 2.3509999183 2.5533112561 0.0213463818
H -2.5999928987 1.8666592731 -2.0531752279
15
-25.22611610
Rb -0.1174061372 0.0178107721 0.0612573120
O 2.2837083654 -0.7665069114 0.6687741558
H -3.4158776699 -1.1352794454 1.6753155271
O -2.4621016022 -1.1899094696 1.8204934962
H -2.3602348436 -1.7296473562 2.6146620259
H 3.2447306679 -0.8264822722 0.6642921109
O 1.6825256812 1.7418285097 0.8000173172
H 2.0050527962 0.7634138389 0.7735568540
H 2.1748090792 -1.3192573718 -2.3189906305
O 1.4587905780 -0.9603398317 -1.7791401113
H -3.0491202010 1.7672869184 -1.6456323817
H 1.8691546415 -0.9146918442 -0.8397407512
O -2.3670204354 1.0989181373 -1.7914957562
H 2.4715121542 2.2274124274 1.0732273932
H -2.4436269510 0.8635196582 -2.7249793734
15
-25.22611206
Rb -0.1031620815 0.0215235877 0.0834330307
O 2.2486969087 0.7449171782 -0.7687171161
H -3.3592096037 -1.7357336609 0.9854858951
O -2.4824600413 -1.8750836924 0.6039301146
H -2.4552752093 -2.8146187492 0.3820338146
H 3.2062103029 0.7445509674 -0.8701709058
O 1.7730320895 0.6380107923 1.7643605122
H 2.0426059336 0.7001717750 0.7696806232
H 2.0790892563 -2.1317710597 -1.7327764670
O 1.4001304849 -1.6579395794 -1.2351025969
H -3.0316006436 1.9665925432 -1.4701962557
H 1.8166580009 -0.7316634984 -1.0874433143
O -2.4052827298 2.0466567985 -0.7390667409
H 2.5730644280 0.9193754281 2.2266346377
H -2.6022086473 2.8999344386 -0.3318023420
15
-25.22610588
Rb -0.0920294570 -0.0045232617 0.0416541617
O 2.2209175213 -0.9642859640 -0.6105765135
H -2.9663274438 -2.4865524280 0.1050225931
O -2.5399074744 -1.8774503463 -0.5119770017
H -3.0475669135 -1.9518840541 -1.3306914034
H 3.1766813793 -1.0614560890 -0.6752702294
O 1.6374047596 1.4795559770 -1.2292145983
H 1.9553988345 0.5262411789 -1.0171029912
H 2.4169102238 -0.8275777678 2.4058957126
O 1.6601158624 -0.5444783326 1.8766710834
H -3.2650506260 1.9019313538 0.8662127315
H 1.9649930671 -0.7357695129 0.9108503751
O -2.4914859677 1.9299092862 0.2880258463
H 2.4157755365 1.8922806758 -1.6249335910
H -2.5782728068 2.7572681682 -0.2025720820
15
-25.22610332
Rb -0.1051245579 0.0343643145 0.0567789175
O 2.3453668986 0.7338542475 0.5472880354
H -3.1906774203 -1.7041665078 -1.2748746472
O -2.4355301111 -1.8523843669 -0.6907473857
H -2.4949384810 -2.7829931473 -0.4393518527
H 3.3078562353 0.7338032054 0.5200520670
O 1.5758153640 -1.6888964235 1.0342554913
H 1.9664412307 -0.7543505542 0.8632056709
H 2.2303105775 0.9028258652 -2.4731422513
O 1.5062141943 0.6297306209 -1.8950330291
H -3.2071025305 1.8867189795 1.3309995967
H 1.9203357452 0.6907118332 -0.9541226050
O -2.4496278798 2.0141821799 0.7447237358
H 2.3362091880 -2.1927073086 1.3514152009
H -2.5616133665 2.9017707634 0.3806336948
15
-25.22610311
Rb -0.1028679250 -0.0094775355 0.0530569593
O 2.3150926273 0.9373344704 0.1715309769
H -2.6118849323 -1.6581076540 -2.1398639263
O -2.4650792739 -1.5702972155 -1.1892870075
H -3.1492612936 -2.1160300236 -0.7797764625
H 3.2777741043 0.9481911059 0.1511292553
O 1.4921479476 -0.2341917294 -1.9888461281
H 1.9027685429 0.2306523489 -1.1721502103
H 2.3495016286 -1.1956870281 2.3131448152
O 1.6033522035 -0.9912600006 1.7348294131
H -3.2730202975 2.0392784107 0.6153608583
H 1.9676481955 -0.2288112429 1.1432251364
O -2.4130175053 1.8942412095 1.0314174987
H 2.2185799821 -0.2497930931 -2.6250836542
H -2.4119887595 2.4652578755 1.8103297204
15
-25.22610191
Rb -0.1049271215 0.0273424728 -0.0490224094
O 2.3190383371 0.7213595536 -0.6701236362
H -3.2976047071 1.4295332347 -1.6097513920
O -2.5191727817 0.9152190197 -1.8611174822
H -2.6525082443 0.6993411817 -2.7931220248
H 3.2817948709 0.7405825925 -0.6756264738
O 1.5916527812 -1.7485562122 -0.8737185666
H 1.9628800983 -0.7886675277 -0.8149723655
H 2.2518106073 1.2449192777 2.3238872748
O 1.5215822628 0.9084870475 1.7886832038
H -3.1331742723 -1.4936424934 1.6805192842
H 1.9232494680 0.8558124683 0.8461561923
O -2.3712251691 -0.9223318129 1.8436026880
H 2.3448285123 -2.2557158059 -1.2030324850
H -2.3854340436 -0.7534255346 2.7943341098
15
-25.22609645
Rb -0.1164118046 -0.0392877594 0.0682796452
O 2.3423665275 -0.6236520720 0.7216075727
H -2.5466495221 -1.4379480241 2.6831204493
O -2.5515046768 -1.0839533354 1.7845245706
H -3.4769282623 -1.1159056299 1.5085543447
H 3.3051655958 -0.6085340227 0.7142769117
O 1.5297806000 1.8281213017 0.7873294771
H 1.9352183249 0.8812463919 0.7810984273
H 2.2723201379 -1.3172292627 -2.2363603319
O 1.5331559519 -0.9825560523 -1.7125515406
H -2.9016236253 1.7575019186 -1.7808661163
H 1.9388042906 -0.8652048009 -0.7770247445
O -2.2610013043 1.0428379475 -1.8916998210
H 2.2678593870 2.3830873628 1.0703201788
H -2.3327858869 0.7844972864 -2.8195690950
15
-25.22609618
Rb -0.1335763852 -0.0017005663 -0.0084173848
O 2.2215479408 -0.9456338172 -0.5582208051
H -3.2937771709 -2.0426631924 -0.9081072183
O -2.4213273302 -2.1344016952 -0.5029824711
H -2.3400036957 -3.0726556027 -0.2900677373
H 3.1798402204 -1.0345952208 -0.5875523417
O 1.6408932884 1.4922127546 -1.2064311464
H 1.9595205862 0.5428543109 -0.9808189228
H 2.2872966484 -0.8196933175 2.4666110037
O 1.5594483433 -0.5257484097 1.9037461455
H -3.1961337575 2.0778283604 0.8322304454
H 1.9050690868 -0.7160474646 0.9521561947
O -2.3311100876 2.1286399675 0.4045677580
H 2.4298336967 1.9137040919 -1.5706604741
H -2.2315792099 3.0562739583 0.1542355905
15
-25.22609478
Rb -0.0616592386 -0.0091670407 -0.0490183885
O 2.2641734724 0.0624715671 1.0779147886
H -2.9504696136 -0.2922048391 2.4598022517
O -2.4808326432 0.3837544049 1.9544929428
H -2.9105734360 1.2163146343 2.1887298065
H 3.2222775489 0.0383461724 1.1710680204
O 1.7082233819 1.7146182388 -0.8328295801
H 2.0141843312 1.0906281763 -0.0734716948
H 2.2907175176 -2.6466691512 -0.2782930954
O 1.5650054866 -2.0096364195 -0.3016849799
H -3.2251914329 -0.8981078670 -1.8940993794
H 1.9245621227 -1.2226330838 0.2565891790
O -2.7067206052 -0.1115022305 -1.6815836269
H 2.4965342698 2.2420817518 -1.0156637923
H -3.1869673821 0.6192967056 -2.0917386976
15
-25.22608970
Rb -0.1207504750 0.0912619309 0.0062589857
O 2.3350816983 0.8818055699 -0.2235835229
H -3.2991704781 -1.9985691495 0.3762062203
O -2.3468661961 -2.0505437267 0.2210782289
H -2.1642648085 -2.9918218410 0.1070268090
H 3.2975598245 0.8707416337 -0.2507675980
O 1.6078499101 -0.4245529001 1.8856275017
H 1.9821024443 0.0965785415 1.0813686888
H 2.2151616910 -1.3886934354 -2.2378783615
O 1.4768045305 -1.0527438160 -1.7135510489
H -2.6434589021 2.8042160137 -0.9448012376
H 1.9020117530 -0.2988650285 -1.1602911810
O -2.4616398375 2.2232897794 -0.1950211419
H 2.3849713656 -0.5617811657 2.4425079297
H -3.1382315196 2.4400843144 0.4598789217
15
-25.22612695
Rb -0.1300073199 0.0789655484 0.0133409763
O 2.3010524641 0.8552007619 -0.4298659245
H -3.1456169693 -2.0438693048 0.9007988033
O -2.3365303048 -2.0348256495 0.3724745559
H -2.2676785694 -2.9264798522 0.0073804419
H 3.2625968903 0.8535262546 -0.4820391359
O 1.6589336255 -0.0616794658 1.8986832583
H 1.9993300700 0.3117028999 1.0013172476
H 2.1659647557 -1.7270735021 -2.0276296685
O 1.4402660573 -1.3255847259 -1.5325606449
H -3.2969094028 2.0642722478 -0.7306108814
H 1.8640673922 -0.4805476594 -1.1333958270
O -2.4117906317 2.2012303097 -0.3674800063
H 2.4558850464 -0.0901989911 2.4435438810
H -2.3620930934 3.1470696563 -0.1780638935
15
-25.22608761
Rb -0.1466014572 0.0444029598 0.0702511380
O 2.2831225867 0.9327860131 0.1768232920
H -3.2084196422 -1.9641443276 -1.0205762584
O -2.2812942052 -1.7567792963 -1.1982955367
H -2.0422612395 -2.3108029329 -1.9525366515
H 3.2453500937 0.9677818358 0.1575941163
O 1.4934507647 -0.3450502759 -1.9356979902
H 1.8922560643 0.1644238525 -1.1413482613
H 2.3912757538 -1.4176369917 2.0839412964
O 1.6101616238 -1.1131199680 1.6044264682
H -3.3435346560 1.9835244125 1.0250069501
H 1.9618822242 -0.3077856298 1.0671540931
O -2.3811450017 2.0713849946 1.0333345994
H 2.2502260533 -0.4769851623 -2.5208870501
H -2.2128082988 2.9422688028 1.4148496099
15
-25.22608351
Rb -0.1242995960 -0.0812787247 -0.0060683390
O 2.3392985958 -0.8504753395 -0.3634231764
H -3.4374291185 -1.9027791905 -0.6171485625
O -2.4889321452 -2.0501508412 -0.7290676951
H -2.4158860977 -2.9372125302 -1.1037315232
H 3.3019132773 -0.8272119004 -0.3552367325
O 1.5091030199 1.3464866567 -1.4488352835
H 1.9230080792 0.4949834401 -1.0501289562
H 2.2719784169 -0.2515644790 2.6048158468
O 1.5279773778 -0.1664141608 1.9947619134
H -2.9942202799 2.1151331699 1.2046227833
H 1.9316453220 -0.4459511910 1.0903733122
O -2.2603698370 2.0932844834 0.5766383419
H 2.2470246585 1.7548002893 -1.9197072086
H -2.2419511655 2.9752880352 0.1833248212
15
-25.22606477
Rb -0.1233985665 0.0663667311 -0.0350549703
O 2.3330483081 0.8795497035 -0.1937659681
H -2.2411565194 -2.9601945379 0.2507814556
O -2.3768714177 -2.0053042904 0.3017936199
H -3.3071740529 -1.8994843323 0.5404228208
H 3.2958518867 0.8792265231 -0.1817821408
O 1.5157819835 -0.2766044988 1.9709920328
H 1.9252309176 0.1850439200 1.1486134666
H 2.3132760199 -1.4437687138 -2.1449392438
O 1.5577592160 -1.1248262832 -1.6346057608
H -3.1119867098 2.2673857941 -0.9419994963
H 1.9505320990 -0.3447302003 -1.0923330589
O -2.4052188228 2.2159256994 -0.2850023245
H 2.2625607923 -0.3550354498 2.5783693385
H -2.5365360743 2.9847706309 0.2849322065
15
-25.22605736
Rb -0.1400864836 -0.0475304144 -0.0428153765
O 2.2939367126 -0.9369591377 -0.2687652488
H -3.3837932748 -1.9932535134 -0.8198941433
O -2.4284673695 -2.1245342324 -0.7573685764
H -2.2935163615 -3.0647351955 -0.9312778380
H 3.2564494482 -0.9582465324 -0.2505085928
O 1.5918578994 1.2050591705 -1.5380533077
H 1.9550984556 0.3670500992 -1.0652701639
H 2.1921920797 -0.1006007572 2.6497719257
O 1.4770491034 -0.0112672800 2.0066349786
H -3.1645957827 2.2207282811 0.5219033724
H 1.8863332224 -0.3862407135 1.1420488639
O -2.2354346495 2.0931293226 0.7541988888
H 2.3486989971 1.5180726114 -2.0501337180
H -2.0128789964 2.8492385258 1.3124174634
15
-25.22603175
Rb -0.0993332977 0.0264798687 0.0193104914
O 2.3340297558 0.9190721036 0.1459410919
H -3.1946600546 -2.0007522307 -0.8071248147
O -2.4571479653 -1.5324407127 -1.2197362382
H -2.5371241806 -1.7243080252 -2.1629027373
H 3.2969339941 0.9141404435 0.1465521186
O 1.5419317194 -0.3740293021 -1.9560159052
H 1.9419671141 0.1329084775 -1.1595358218
H 2.2816030605 -1.1124735429 2.3852521775
O 1.5552772797 -0.9258675495 1.7763632720
H -3.2421998444 2.1269973051 0.7122289017
H 1.9457831399 -0.1957358035 1.1614607004
O -2.4580935022 1.7874765876 1.1631297023
H 2.2904228871 -0.4686229066 -2.5588324800
H -2.5504353494 2.0791953590 2.0791329392
15
-25.22602892
Rb -0.1244706410 0.0455944181 -0.0415914237
O 2.2708182372 0.5714796880 0.8445270475
H -3.2668676218 -1.7521658940 -1.3014087567
O -2.4159336446 -1.8902810787 -0.8651791596
H -2.3450007300 -2.8469235240 -0.7539017158
H 3.2305282489 0.5389980613 0.9172487461
O 1.3938587022 -1.8679073870 0.8712138313
H 1.8223614481 -0.9364719051 0.8888295927
H 2.4767536487 1.3149085937 -2.0811567907
O 1.7057875432 0.9239320131 -1.6502607875
H -3.2622312386 1.9067464088 1.1828281381
H 2.0160003306 0.8042000432 -0.6739710807
O -2.3270235946 2.0466731723 0.9834757551
H 2.0839663495 -2.4386806673 1.2328540602
H -2.1617529182 2.9735304140 1.1982416009
15
-25.22609167
Rb -0.1059672385 0.0219933781 -0.0537549646
O 2.2494084376 -1.0898031403 0.0093891337
H -2.5842058927 -2.2295297269 -1.8216886473
O -2.4713206532 -1.8361864019 -0.9469323897
H -3.2204149344 -2.1581670579 -0.4283399567
H 3.2087109159 -1.1646633642 0.0481363725
O 1.6824431677 0.6381652907 -1.8258701262
H 1.9890080684 -0.0535839859 -1.1250803239
H 2.2338479663 0.5745593555 2.5521659263
O 1.5014517224 0.4778885854 1.9302051012
H -3.1890246990 2.1231469856 0.6664886954
H 1.8814275861 -0.1465772138 1.2099002397
O -2.4155777901 1.7154601806 1.0781412749
H 2.4340725706 0.6850219628 -2.4307391119
H -2.4412809193 2.0045224725 1.9993639398
15
-25.22601778
Rb -0.1255144525 -0.0182577353 0.0684025680
O 2.2777543647 -0.1733354566 1.0247722757
H -2.6775275493 -2.1728460884 1.8385114303
O -2.5332392223 -1.2324164578 1.6715834525
H -3.2874597105 -0.7874178778 2.0799805462
H 3.2394846342 -0.1878277082 1.0704447704
O 1.5895265530 1.9069051227 -0.3579304582
H 1.9492498000 1.1195847307 0.1915702924
H 2.3367789846 -2.2722642726 -1.1562913254
O 1.5822537202 -1.7132586140 -0.9296835067
H -2.1104214043 2.1194444925 -2.2012709737
H 1.9402606745 -1.1362369366 -0.1545421818
O -2.2825269835 1.2975829069 -1.7242378090
H 2.3586314088 2.4827904513 -0.4545340380
H -3.1661161117 1.0261106717 -2.0060367952
15
-25.22600357
Rb -0.1368259328 0.0463524912 0.0057167219
O 2.2811491841 0.6532385494 -0.7548988783
H -3.2427176280 -1.9811172911 1.0104121524
O -2.3697142130 -2.0419910432 0.6009406190
H -2.2415800756 -2.9828112469 0.4245906769
H 3.2428312838 0.6385969237 -0.8029736984
O 1.6460076666 0.7638282946 1.7469550676
H 1.9802808929 0.7417245050 0.7721316915
H 2.1828302808 -2.3419070222 -1.2576867317
O 1.4559650045 -1.7947054931 -0.9339469025
H -2.1434480005 3.1112723577 -0.9425160201
H 1.8656850010 -0.8554319160 -0.8905850005
O -2.3306280757 2.2001251803 -0.6828534446
H 2.4149796732 1.0831082498 2.2366095865
H -3.2948025854 2.1404106885 -0.6568861671
15
-25.22600112
Rb -0.1165445432 0.0244852962 -0.0294756269
O 2.2780789198 0.6457823987 -0.7691543241
H -3.2931541162 -1.7154992726 1.1006700103
O -2.4635486018 -1.8652591702 0.6285197923
H -2.4465276815 -2.8145754116 0.4514989290
H 3.2392149365 0.6734681771 -0.8217040024
O 1.6201813263 0.8549388336 1.7228502191
H 1.9667803106 0.8001213185 0.7547157247
H 2.3198592813 -2.3898331666 -0.9549038911
O 1.5533589373 -1.8411371804 -0.7451848139
H -3.1803844254 2.0085431929 -1.2624719062
H 1.9273359663 -0.8865573964 -0.7793522277
O -2.3972391131 2.0868444510 -0.7017655784
H 2.3956065441 1.1461868532 2.2199087902
H -2.4248937544 2.9881731331 -0.3561098324
15
-25.22597740
Rb -0.1320872986 0.0080073646 -0.0323164766
O 2.2456226864 0.6078119189 -0.8628422448
H -2.3470706836 -0.3833228211 -3.0770333438
O -2.4394621481 -0.0078658163 -2.1922091051
H -3.3571393310 0.2903333279 -2.1416981931
H 3.2063721860 0.6464399663 -0.9166502141
O 1.6007318565 -1.8689294169 -0.5056644347
H 1.9382901387 -0.9093031065 -0.6702171981
H 2.3348411167 1.5158461958 2.0400908909
O 1.5703963987 1.1441082515 1.5821448950
H -3.2114175491 -0.2696868587 2.2044088779
H 1.9243593562 0.9623003758 0.6379614880
O -2.3166400772 0.0881125767 2.1315003403
H 2.3543749192 -2.4150972611 -0.7638491890
H -2.1290697208 0.4670551646 2.9997369600
15
-25.22595199
Rb -0.1332724814 -0.0360328234 0.0368579387
O 2.2442988830 -0.1105106520 1.0706880330
H -3.4566789900 -1.1783951594 1.5690571052
O -2.5045603339 -1.3329535133 1.6289784162
H -2.4083075531 -2.0539050988 2.2641784816
H 3.2048915079 -0.1099232835 1.1380727481
O 1.5614401010 1.9031085936 -0.4117609135
H 1.9190182130 1.1464858310 0.1790551026
H 2.3691839550 -2.3405813243 -0.9723966885
O 1.6150622556 -1.7563583466 -0.8203235276
H -2.1241887806 2.3923230274 -1.8724133254
H 1.9469827117 -1.1339050951 -0.0694078269
O -2.2502090722 1.4637442772 -1.6396164775
H 2.3221222916 2.4893812758 -0.5120949998
H -3.0444342919 1.1925662739 -2.1186301134
15
-25.22594930
Rb -0.1352261873 -0.0375876696 0.0284989079
O 2.2114180610 -0.0339832645 1.1105435500
H -3.4403439328 -1.1870209357 1.6252707801
O -2.5131039387 -1.4433851766 1.5341327597
H -2.4444521555 -2.2964670525 1.9813666306
H 3.1696153229 -0.0272987708 1.2064577002
O 1.5781089871 1.8432703433 -0.5630867728
H 1.9161261044 1.1406318549 0.1002093297
H 2.4035159315 -2.3724929802 -0.8009896044
O 1.6383712409 -1.7926236873 -0.6948698463
H -3.1044175313 1.4170370506 -1.9159524198
H 1.9475087970 -1.1261192783 0.0276807072
O -2.2412003829 1.5989391907 -1.5211718406
H 2.3474028240 2.4099407083 -0.7018013970
H -2.0207395618 2.4953421503 -1.8045804282
15
-25.22594908
Rb -0.1408553073 -0.0071113154 -0.0258696174
O 2.2111146157 0.5931462454 -0.9274697818
H -3.3498650406 0.2778774884 -2.1679923247
O -2.4336779464 -0.0271665870 -2.2024987146
H -2.3176097531 -0.3713213369 -3.0971392010
H 3.1689841636 0.6508738307 -1.0088799473
O 1.6358488983 -1.8709908375 -0.3980155674
H 1.9479150760 -0.9181699841 -0.6334182587
H 2.3663109376 1.5794962376 1.9461596458
O 1.5921810635 1.1939410714 1.5166671675
H -2.1010990987 0.5276624795 2.9962241809
H 1.9236545870 0.9900184910 0.5685353647
O -2.3057584629 0.1406339901 2.1353419835
H 2.4091487925 -2.4137950630 -0.5983869909
H -3.2104264630 -0.1889210017 2.2197998062
15
-25.22597458
Rb -0.1150993221 0.0084444581 -0.0034775498
O 2.1753543388 -0.7999590639 -0.8433423305
H -2.5558016456 -2.8026199027 0.4193997209
O -2.4776169473 -2.0372572372 -0.1644363672
H -3.2312980539 -2.1014583110 -0.7655517836
H 3.1271320948 -0.9243270901 -0.9214372446
O 1.7091137666 1.7472473475 -0.6790917613
H 1.9853221842 0.7653919817 -0.7689002960
H 2.3162978926 -1.4666593761 2.1064520392
O 1.5856136631 -1.0151413786 1.6646559071
H -3.2434369981 2.0975680928 0.5246921147
H 1.8984377466 -0.9665421591 0.6842593459
O -2.4076394654 2.0744418548 0.0401329190
H 2.5198839770 2.2284876013 -0.8874871557
H -2.3399095152 2.9409287072 -0.3809748926
15
-25.22589756
Rb -0.0774401531 0.0513049557 0.0332382166
O 2.2520140156 0.6114275822 -0.9049777198
H -2.8867495463 -2.4582083304 0.1206499356
O -2.5912020913 -1.7141801537 0.6606613608
H -3.1841412871 -1.7088862099 1.4230153133
H 3.2073637699 0.6211062548 -1.0255185289
O 1.7999466364 0.8697643833 1.6258419313
H 2.0642494507 0.7902907159 0.6323727078
H 2.2348095495 -2.4311950203 -1.0108369381
O 1.4899841598 -1.8627919746 -0.7765828364
H -3.0224178542 2.4361011074 -0.1588322088
H 1.8776742732 -0.9172573797 -0.8564907660
O -2.5317883422 1.8553723502 -0.7547906221
H 2.6064039197 1.2003688369 2.0422902496
H -2.9809192106 1.9333899325 -1.6064729455
15
-25.22586385
Rb -0.1527671681 -0.0057816230 0.0129172389
O 2.1397790875 -1.0375567499 0.5688398391
H -2.1464355447 -2.2729858786 -2.1145103329
O -2.3646638377 -1.6800286291 -1.3840543553
H -3.3277224825 -1.7158701333 -1.3119818250
H 3.0925139752 -1.1693666881 0.6182239221
O 1.6018775388 -0.3566255619 -1.8726668884
H 1.8954261231 -0.6551341354 -0.9349725258
H 2.4626765178 1.7944221630 1.6334828501
O 1.6797392866 1.4350753832 1.1974249324
H -3.2676272393 1.7266151683 1.4294399791
H 1.9473270320 0.4692640352 0.9849841415
O -2.3026352101 1.6732807467 1.4294967468
H 2.3410798221 -0.6248583692 -2.4333140690
H -2.0134980023 2.3961638742 2.0009747817
15
-25.22585970
Rb -0.1444680223 0.0274380307 0.0044534773
O 2.1503648473 -0.1846578567 1.1469783380
H -2.2336546548 -2.5078497084 -1.6444043895
O -2.4083638992 -1.5995459440 -1.3673523127
H -3.2814894392 -1.3921625042 -1.7260616445
H 3.0998568560 -0.2391852658 1.2986788230
O 1.5778283350 -1.7687473016 -0.8236135829
H 1.8913472287 -1.1853876880 -0.0426481705
H 2.5442579855 2.2746019848 -0.5960291359
O 1.7333432498 1.7557311716 -0.5170699021
H -3.3013299179 1.5841667338 1.5765079217
H 1.9854602777 1.0215601763 0.1569594938
O -2.3397082019 1.6695130750 1.5337311283
H 2.3539428282 -2.3036989601 -1.0326047035
H -2.1333967107 2.4485024310 2.0657328241
15
-25.22584704
Rb -0.1533645705 -0.0399610258 -0.0316042940
O 2.0857698930 0.6545903269 1.0248812735
H -2.3936458825 -2.7801979326 1.0539074608
O -2.5113737547 -1.9967342948 0.5018059212
H -3.4040891818 -2.0783305288 0.1407125358
H 3.0298586518 0.7645663998 1.1812637999
O 1.6896190205 1.0676997666 -1.5025466723
H 1.9239649729 0.9463223975 -0.5098288172
H 2.4926580216 -2.3364584316 0.6025341742
O 1.6776110485 -1.8414081225 0.4517117059
H -1.8715787525 3.1694168750 -0.5729339256
H 1.9269804239 -0.8828190552 0.7127106905
O -2.1879294326 2.2882074467 -0.3366125692
H 2.4846444063 1.4745815262 -1.8699914731
H -3.1480453379 2.3755326154 -0.2687104478
15
-25.22582457
Rb -0.0804174458 -0.0318732803 0.0541098760
O 2.2684769757 1.0368742581 0.1710205087
H -3.0825149898 -2.1805925184 -0.8768705898
O -2.6115432308 -1.3890609556 -1.1670138135
H -3.0540927876 -1.1223322243 -1.9829649330
H 3.2277556746 1.1214015746 0.1658770560
O 1.5715647546 -0.2980421469 -1.9379136204
H 1.9356131877 0.2405033143 -1.1451560624
H 2.4688074596 -1.1780067198 2.2233089704
O 1.6986995641 -0.9879455352 1.6721152848
H -2.6854283482 2.6867955270 0.7570317886
H 2.0078635500 -0.1825549635 1.1069832642
O -2.4950180862 1.7753274046 1.0128847079
H 2.3397304394 -0.3952038748 -2.5149818500
H -3.1989382432 1.5355842911 1.6295504999
15
-25.22582053
Rb -0.1507765630 0.0057602245 0.0144299775
O 2.1676661398 0.8517255998 -0.6984418511
H -3.2760262562 -0.5480519898 -2.1622711131
O -2.3137954280 -0.4599126553 -2.1799890848
H -2.0591426669 -0.6846440681 -3.0838400975
H 3.1232863660 0.9237791960 -0.7950043448
O 1.5612541314 -1.6464557986 -1.0258276881
H 1.8811563087 -0.6751513517 -0.9351002995
H 2.4805344975 0.6660467175 2.3228646069
O 1.6817328728 0.4647413567 1.8190505052
H -2.1089873565 0.9026390972 2.9506607668
H 1.9597502646 0.6431625379 0.8491815707
O -2.3540123368 0.7573689358 2.0277370577
H 2.3044285421 -2.0865812751 -1.4578986285
H -3.3114526538 0.8867677580 2.0000859755
15
-25.22588791
Rb -0.1223632838 0.0268399943 -0.0637640831
O 2.2928611429 0.4347818697 -0.9057143715
H -3.0678324889 -0.6464554414 -2.3805440880
O -2.5176172275 0.1060508682 -2.1266999370
H -2.8522896930 0.8475481888 -2.6472828887
H 3.2550746344 0.4575291263 -0.9337085381
O 1.5949377853 -1.9336668380 -0.1403579976
H 1.9552763743 -1.0235242105 -0.4596250053
H 2.3048844265 1.8733302768 1.7704881304
O 1.5465048437 1.4368646656 1.3620078062
H -3.2243272461 -0.4367623104 2.0931987857
H 1.9280880020 1.0719947561 0.4821206474
O -2.2966100360 -0.1667447994 2.1074649506
H 2.3503809668 -2.5242457821 -0.2579480310
H -2.1162386865 0.0525930120 3.0305012471
15
-25.22585137
Rb -0.1533408483 -0.0005075167 0.0083660761
O 2.1314584652 -1.0394734869 0.5810537521
H -3.3288049309 -1.6353367670 -1.3948923286
O -2.3634339180 -1.6784856365 -1.3800378045
H -2.1335473239 -2.3476157885 -2.0374384726
H 3.0832296715 -1.1763715549 0.6352163624
O 1.6073018232 -0.3761245817 -1.8680047979
H 1.8956922941 -0.6686197268 -0.9268746205
H 2.4640961833 1.8000727707 1.6252219707
O 1.6817460841 1.4411746639 1.1878097238
H -3.2648596770 1.6630828556 1.5063455501
H 1.9456768130 0.4726448147 0.9839903068
O -2.3006753671 1.6633272021 1.4386223925
H 2.3483685877 -0.6500765247 -2.4233285674
H -2.0139788352 2.4198832627 1.9661355375
15
-25.22582582
Rb -0.1179298651 -0.0026132810 -0.0145505480
O 2.2055463804 0.2545128476 -1.0868877040
H -2.5374412474 -2.8109046113 0.3264278550
O -2.5429352813 -1.8606627972 0.4987542062
H -3.3742646592 -1.6973593238 0.9631458970
H 3.1613398570 0.2781147409 -1.2030694580
O 1.6818895122 1.4731680179 1.1371337421
H 1.9703467068 1.0287555502 0.2558562493
H 2.4228432886 -2.4772935499 0.2410443404
O 1.6317488436 -1.9261531581 0.1914587754
H -2.4640035561 2.9183253423 -0.2296284999
H 1.9466972989 -1.1023622979 -0.3296288189
O -2.3772858403 2.0623921028 -0.6685372342
H 2.4573330029 1.9915465829 1.3878273310
H -3.0906306471 2.0410692523 -1.3198111687
15
-25.22576578
Rb -0.1440944522 -0.0217295600 0.0367218481
O 2.1453760447 0.9035517556 -0.6773820587
H -3.2704390438 -0.5333767416 -2.1436502047
O -2.3083422568 -0.4435261103 -2.1582650940
H -2.0518327595 -0.6485824790 -3.0663192087
H 3.0982523849 0.9914935552 -0.7876409053
O 1.5702621290 -1.5849052220 -1.1199254490
H 1.8767443550 -0.6141059205 -0.9881194370
H 2.5064240881 0.5831657078 2.3292012182
O 1.7128877428 0.3671580389 1.8233488805
H -2.3041678090 0.7522150567 2.9277511895
H 1.9713467792 0.6051192945 0.8609086398
O -2.4067945413 0.8465452638 1.9721872558
H 2.3227497880 -1.9987318282 -1.5615092751
H -3.2545660790 1.2954160507 1.8558895640
15
-25.22575042
Rb -0.1453561889 0.0288959817 0.0787577019
O 2.0576420370 -0.0830958424 -1.2534949112
H -2.1491358188 -2.9755530509 0.4799052083
O -2.3952249364 -2.0562236192 0.3155908561
H -3.3598258611 -2.0626430361 0.2558128930
H 2.9982993142 -0.1340141569 -1.4547432028
O 1.7791429698 1.6881765147 0.6175827836
H 1.9731482168 1.0214432826 -0.1385390162
H 2.3177525087 -2.4844540931 0.5982323902
O 1.5747361870 -1.8686183595 0.5652627553
H -2.0698956557 3.0041366065 -1.0516352736
H 1.8460595749 -1.2068002180 -0.1680331065
O -2.2971052774 2.1860099251 -0.5915293547
H 2.5804390208 2.2259012163 0.6518281122
H -3.2274365069 2.2848515906 -0.3495212589
15
-25.22569375
Rb -0.1110876078 -0.0231424289 0.0338527877
O 2.1543101918 -0.6079578848 -1.0108805142
H -2.9266242356 -2.4672997992 -0.8418620749
O -2.6157738035 -1.9550050957 -0.0847239687
H -3.1836468317 -2.2229918401 0.6493194950
H 3.1046736878 -0.6891183050 -1.1439970953
O 1.6794760042 1.8462180640 -0.3090367788
H 1.9540347966 0.9084302018 -0.6122474981
H 2.4711600621 -1.6829957618 1.8072109096
O 1.7032081403 -1.2069348948 1.4661210298
H -3.3163034883 1.9759468523 -0.2196091349
H 1.9630347974 -1.0080995223 0.4909204107
O -2.3519015789 2.0368978337 -0.2036262992
H 2.4767354198 2.3718488594 -0.4517839126
H -2.1604684827 2.9794758717 -0.2921328005
15
-25.22566144
Rb -0.1094689311 0.0078865765 0.0428909439
O 2.1010499103 -0.5116941674 -1.1343671892
H -3.0366612274 -2.2557961780 0.8456300367
O -2.5777817732 -1.9411392681 0.0561736925
H -2.9775119244 -2.4274342049 -0.6763026141
H 3.0435040832 -0.6116559107 -1.3056880811
O 1.7663689680 1.8206246734 -0.0489635689
H 1.9846757334 0.9289770738 -0.5036494830
H 2.4543310989 -1.9339112597 1.5291415956
O 1.6794882068 -1.4280263986 1.2531050858
H -3.3652630244 1.9223519214 -0.3702021250
H 1.9268933096 -1.1118147801 0.3081360060
O -2.4066279975 2.0294026109 -0.3116120469
H 2.5819703122 2.3279559772 -0.1477652123
H -2.2583149181 2.9820064852 -0.3690974384
15
-25.22565177
Rb -0.0803076155 0.0659115552 0.0582382452
O 2.0959642356 -1.3020565452 0.1780069211
H -2.5455009239 -1.6259492258 -2.1558202285
O -2.4712470566 -1.4847029397 -1.2033827286
H -3.2327553291 -1.9407216677 -0.8219604875
H 3.0331096301 -1.5212836476 0.1465245084
O 1.5986463637 0.1361116256 -1.9149383961
H 1.8696596380 -0.4617513575 -1.1224069498
H 2.6808325511 0.9932583381 2.0802360213
O 1.8518481043 0.8394996318 1.6097627156
H -3.1768525092 2.1630580540 0.5896092211
H 2.0385056899 -0.0160932360 1.0731407814
O -2.6419884723 1.5184919843 1.0706247299
H 2.3235770843 0.0136718922 -2.5414882698
H -3.0576519262 1.4523219749 1.9398028711
15
-25.22563921
Rb -0.1541121189 -0.0298010944 0.0051197858
O 2.1342003705 1.0803562007 -0.3400322545
H -3.3128774238 -0.8840109989 -1.9639600553
O -2.3570433925 -0.9960646612 -1.8723607555
H -2.1046899268 -1.5860184492 -2.5943600788
H 3.0869948362 1.2139976750 -0.3844264270
O 1.6275217326 -1.1809445514 -1.5096226172
H 1.9104831476 -0.2917349764 -1.0879945773
H 2.3940799823 -0.0036434483 2.4873914581
O 1.6508738239 -0.1486734137 1.8880500961
H -3.2493443339 1.2452634816 1.9167290604
H 1.9260398683 0.3597332513 1.0397242310
O -2.2967395791 1.3680298781 1.8109005442
H 2.4175109893 -1.4622411128 -1.9883617766
H -2.0452729236 1.9879026019 2.5072481466
15
-25.22560147
Rb -0.1210453766 0.0415682798 0.0284219868
O 2.1033952274 -0.1469450161 -1.2317924272
H -3.1543238629 -2.3205383443 -0.2961686812
O -2.4885369149 -2.0049731397 0.3286454325
H -2.5753375830 -2.5801876688 1.0992190322
H 3.0467159279 -0.2136423224 -1.4149365339
O 1.8185284810 1.6743132591 0.5921363644
H 2.0164433662 0.9887801353 -0.1452091372
H 2.3024037509 -2.4496210536 0.7565660720
O 1.5817471746 -1.8104297117 0.6912866218
H -2.2699723483 2.9833899426 -0.8703179165
H 1.8710048337 -1.2025767710 -0.0801610123
O -2.4032975101 2.1017223838 -0.4992056341
H 2.6521183821 2.1536653946 0.6806641559
H -3.3369899696 2.0733768712 -0.2518665359
15
-25.22559909
Rb -0.1283566646 0.0074519700 0.0314209722
O 2.1743805829 0.2141867824 1.1219061465
H -3.4521711244 -1.6299092392 1.0492004938
O -2.4931372089 -1.7088846108 1.1376623992
H -2.3514121471 -2.5638238162 1.5635906373
H 3.1279593656 0.2126844831 1.2571734395
O 1.7210973724 1.4539908665 -1.1136888346
H 1.9885735123 1.0057249797 -0.2335391888
H 2.3906733063 -2.4679506260 -0.2904065724
O 1.6125710111 -1.8961629851 -0.2741249980
H -3.0756577408 2.3946372923 -0.5856712069
H 1.9159905124 -1.1001854777 0.2988985749
O -2.3717280719 1.8983094527 -1.0233671328
H 2.5189856182 1.9300542582 -1.3762694771
H -2.3885087974 2.1989678685 -1.9406987811
15
-25.22557062
Rb -0.0927966210 -0.0065007143 0.0463590193
O 2.1314596192 -0.2781403958 -1.1917874375
H -3.1478171379 -2.2529501239 -0.5387995715
O -2.6688556550 -1.8488050672 0.1958145729
H -3.0857198405 -2.2035509594 0.9913882498
H 3.0770335623 -0.3235228192 -1.3696769541
O 1.7517089334 1.8084407060 0.3014914466
H 1.9855796087 1.0191884077 -0.3091984908
H 2.4663371924 -2.1864238585 1.1553424375
O 1.7018583763 -1.6213476775 0.9858951839
H -2.3347538029 2.8333524954 -0.9162753757
H 1.9559315203 -1.1319951996 0.1212402315
O -2.4278664227 1.9719291430 -0.4896550165
H 2.5495005636 2.3519547844 0.2805972243
H -3.3485020710 1.9360059060 -0.1988454183
15
-25.22551312
Rb -0.0722364107 0.0373145111 0.0439579433
O 2.1381802778 -0.0764994522 -1.2417940499
H -3.0806660274 -2.2407324124 -0.2161659670
O -2.6263669784 -1.6949429503 0.4382951236
H -3.0703403798 -1.8880888029 1.2738565595
H 3.0819086436 -0.1315346218 -1.4265225665
O 1.8520311225 1.6394376462 0.6828878828
H 2.0499779244 0.9954029463 -0.0917134109
H 2.3566579465 -2.4759060006 0.6261678005
O 1.6111892336 -1.8660825361 0.5607843322
H -3.1429670018 2.3036067021 -0.0056736007
H 1.9075943100 -1.2030787316 -0.1613256323
O -2.5784478136 1.8281313524 -0.6286922910
H 2.6711119245 2.1442953008 0.7661161204
H -2.9431883415 2.0297481165 -1.4996940714

File: crest_rotamers.xyz
15
-25.226245039999998 1.8988333953282331E-002 !
Rb -0.1133600174 0.0061015474 -0.0204473199
O 2.2693478974 0.8718320526 0.5367175953
H -2.7514041284 -2.6379304082 0.1122514618
O -2.5008084684 -1.9086341647 -0.4696009828
H -3.0941665007 -1.9810494416 -1.2288873187
H 3.2304764057 0.9038264952 0.5870304808
O 1.6374310978 0.3281691211 -1.9114580510
H 1.9716408609 0.5629924957 -0.9663869273
H 2.2642186304 -1.8692387395 1.8356403922
O 1.5268443211 -1.4663964578 1.3593833212
H -3.3125286083 2.0270654766 0.6053074927
H 1.9041239089 -0.5567286386 1.0651944736
O -2.3532732165 2.1403548010 0.5750774501
H 2.4057605713 0.5080315692 -2.4685740490
H -2.2051061826 3.0760576693 0.7617443627
15
-25.226234089999998 1.8769581509086499E-002 !
Rb -0.1122820625 0.0079868597 -0.0151758859
O 2.2715378759 0.8755839136 0.5240495485
H -3.0871037968 -1.9683572181 -1.2622404943
O -2.5008685002 -1.9019455051 -0.4969568325
H -2.7568963635 -2.6357601146 0.0768442688
H 3.2327739701 0.9069689521 0.5726702610
O 1.6311115016 0.3045975071 -1.9159360120
H 1.9687555357 0.5502558751 -0.9750718716
H 2.2716442002 -1.8564424160 1.8395311187
O 1.5305919362 -1.4557063336 1.3672516229
H -3.3170916000 2.0187952493 0.6156990336
H 1.9071017298 -0.5490865179 1.0622792236
O -2.3581387056 2.1343139569 0.5876556820
H 2.3988183060 0.4734015710 -2.4772860884
H -2.2121432650 3.0680221599 0.7857459677
15
-25.226220970000000 1.8510794312842492E-002 !
Rb -0.1122189025 -0.0639313173 -0.0430592853
O 2.3339496951 -0.8969948861 -0.2784280097
H -2.5159004039 -2.7595653233 -1.3004761235
O -2.5083794918 -1.9940426930 -0.7114622624
H -3.4017779298 -1.9502383295 -0.3459380160
H 3.2963827869 -0.8976665108 -0.2509131073
O 1.5874086152 1.2434049026 -1.5260933739
H 1.9705240276 0.4108804837 -1.0602092243
H 2.1976047631 -0.1443352621 2.6589469219
O 1.4835356539 -0.0516406930 2.0150880829
H -2.9169145880 2.4792796481 0.1102691982
H 1.9057983274 -0.3936133173 1.1424746467
O -2.3219546914 1.9962905011 0.6983708237
H 2.3439435944 1.5949435872 -2.0129248783
H -2.4843269974 2.3666690090 1.5753583422
15
-25.226192550000000 1.7962390240448781E-002 !
Rb -0.1139898677 0.0107337283 -0.0231402690
O 2.2972053501 0.7850970683 0.6044657257
H -3.2036947292 -1.8372634523 -1.2240288218
O -2.4831993626 -1.9082971953 -0.5843438358
H -2.6111532223 -2.7666481524 -0.1605143940
H 3.2594400898 0.7835608049 0.6409600792
O 1.4831959474 -1.5813546485 1.2713094251
H 1.8884286682 -0.6672414338 1.0377683236
H 2.3615662036 0.8548340197 -2.4188320918
O 1.6260132657 0.5401516516 -1.8776911334
H -2.2250011469 3.0630498135 0.6410171420
H 1.9759168056 0.6539678066 -0.9149076474
O -2.3402502208 2.1054152615 0.6879370735
H 2.2048650788 -2.0353875005 1.7251486317
H -3.2382850993 1.9773042481 1.0215929298
15
-25.226189489999999 1.7904320719336269E-002 !
Rb -0.1150174448 -0.0475965953 -0.0177917647
O 2.2958603077 -0.9482714783 -0.3116500467
H -3.4166666751 -1.8811161781 -0.5893918400
O -2.4678384443 -1.9890634585 -0.7398070534
H -2.3777166663 -2.8503557818 -1.1673102449
H 3.2581854102 -0.9784805252 -0.2989466032
O 1.5865993438 1.2182033520 -1.5394413676
H 1.9553025559 0.3736291461 -1.0851004937
H 2.2699931073 -0.1568867179 2.6124253735
O 1.5286777439 -0.0752329810 1.9985677333
H -2.7882145358 2.6421956301 0.0794870480
H 1.9148044068 -0.4311750945 1.1136471107
O -2.3575243633 2.0174011717 0.6768788689
H 2.3384431645 1.5428740330 -2.0517647151
H -2.6995133116 2.2348970268 1.5535323357
15
-25.226210280000000 1.8302578204992644E-002 !
Rb -0.1326317391 0.0586915700 0.0237467635
O 2.3139005996 0.8279759186 0.4138073153
H -2.2467686246 -2.9492448091 -0.5475732216
O -2.3447872504 -2.0045377278 -0.7214684956
H -3.1767383864 -1.9251157844 -1.2062531576
H 3.2768626757 0.8214251742 0.4225584977
O 1.5556059159 0.1085497442 -1.9536251300
H 1.9406779883 0.4034239525 -1.0470880780
H 2.2385621287 -1.8204265214 1.8976324557
O 1.4995317175 -1.4073640371 1.4327193605
H -3.3220787931 2.0979322585 0.7590079900
H 1.9066302592 -0.5384106268 1.0646665864
O -2.3620312743 2.2014123147 0.7180591286
H 2.3175774336 0.1559689997 -2.5452362703
H -2.1999556934 3.1264602518 0.9428244940
15
-25.226186129999999 1.7840774323956799E-002 !
Rb -0.1085151023 -0.0005848678 -0.0061597281
O 2.2430125875 -0.3216208416 1.0389711131
H -2.4935548801 -1.5558189990 2.5368541348
O -2.4566571180 -0.7751699538 1.9696719433
H -3.2686227445 -0.2875482148 2.1606168478
H 3.2015753268 -0.3663836143 1.1183363079
O 1.6600255851 1.9098464663 -0.1330027990
H 1.9782353726 1.0562772195 0.3432186382
H 2.3097028554 -2.2756032887 -1.2748485652
O 1.5685378967 -1.7031670113 -1.0382870741
H -2.6363843028 1.7959323464 -2.1075304176
H 1.9198642679 -1.1893936020 -0.2178457933
O -2.4559768924 0.8929941477 -1.8157155557
H 2.4435010243 2.4746918661 -0.1252431801
H -3.1251389065 0.3516799276 -2.2547097534
15
-25.226184490000001 1.7809839589269010E-002 !
Rb -0.1104899923 0.0536403501 0.0270131740
O 2.3458624702 0.8545341894 0.2400310131
H -3.1152250611 -2.0837730623 -0.9056202508
O -2.3996632246 -2.0249930377 -0.2591639191
H -2.4740005991 -2.8307572199 0.2678020173
H 3.3081332310 0.8258495784 0.2192925030
O 1.5289881170 -1.1780733951 1.6204003741
H 1.9373270665 -0.3889724173 1.1041725085
H 2.2054907806 -0.0217790098 -2.6572108642
O 1.4902928434 -0.0893827831 -2.0114855807
H -2.3465113339 3.1149154557 0.0302357051
H 1.9118727412 0.2887826264 -1.1525487269
O -2.4006167573 2.1851505506 0.2862801603
H 2.2718772486 -1.5126049123 2.1392584396
H -3.2963189235 2.0721624038 0.6313661464
15
-25.226178059999999 1.7689069344328068E-002 !
Rb -0.1199746197 -0.0030183789 -0.0839353174
O 2.2336011210 0.9107763382 0.5415086313
H -3.1871548314 -2.0545050502 -1.0169606857
O -2.5025881542 -1.9690474229 -0.3405960878
H -2.6672363328 -2.6965558420 0.2730305874
H 3.1897078940 0.9453752251 0.6508206806
O 1.3933479296 -1.2974838682 1.6002354673
H 1.8071002105 -0.4377395304 1.2203576651
H 2.5763314375 0.2061283543 -2.3813599886
O 1.7647800057 0.1044487884 -1.8674933446
H -3.2309067136 2.1827520597 0.6015463690
H 2.0354560223 0.4389907455 -0.9306238969
O -2.2805983018 2.2575224536 0.4425210656
H 2.0746577633 -1.6260337783 2.2009389495
H -2.0844024793 3.1988558573 0.5283173050
15
-25.226163629999999 1.7421013432079302E-002 !
Rb -0.1358796852 0.0388026492 -0.0518895432
O 2.2655233633 0.7944356232 0.6255520257
H -2.3022827859 -3.0118259902 0.0330863767
O -2.4101530734 -2.1039693233 -0.2777897741
H -3.2893606069 -2.0793561728 -0.6774215171
H 3.2258114745 0.8013180981 0.6961360236
O 1.6854262292 0.4431811191 -1.8659950179
H 2.0005571568 0.6003248731 -0.8967112392
H 2.1782311447 -2.0603352555 1.6695510939
O 1.4521189741 -1.5846827645 1.2462841341
H -2.1065055775 3.2019686539 0.6139049723
H 1.8577108408 -0.6663218025 1.0370528685
O -2.3147994655 2.2655046109 0.5048877190
H 2.4665878371 0.6615424978 -2.3904994153
H -3.2729010509 2.2074362120 0.6173143963
15
-25.226150449999999 1.7179728927836032E-002 !
Rb -0.1148320731 -0.0026904250 0.0320483334
O 2.2963260498 -0.3308246338 0.9620099221
H -3.4186980306 -0.7128687723 1.8355707142
O -2.4756174656 -0.9093675134 1.9124311528
H -2.3993319962 -1.4687320453 2.6959000707
H 3.2587182571 -0.3570069811 0.9763405456
O 1.5937390938 1.9554357645 -0.0234391447
H 1.9574447777 1.0806969354 0.3756512847
H 2.2624578500 -2.2042015424 -1.4182054387
O 1.5272895158 -1.6513810519 -1.1235292674
H -2.8915030859 0.4257616844 -2.4864147149
H 1.9141588760 -1.1603708594 -0.3056865642
O -2.3556699573 0.9490448381 -1.8760766332
H 2.3509999183 2.5533112561 0.0213463818
H -2.5999928987 1.8666592731 -2.0531752279
15
-25.226124689999999 1.6717750162755646E-002 !
Rb -0.0944060950 0.0695259809 0.0354682845
O 2.3577074713 0.8750337076 0.1934828543
H -2.5380149626 -1.8098146512 -2.0379387019
O -2.4331628139 -1.5794101201 -1.1058626912
H -3.1389327670 -2.0568806327 -0.6505127517
H 3.3205162689 0.8676849276 0.1861035808
O 1.5394680363 -0.3329284218 -1.9490917863
H 1.9506462693 0.1400736857 -1.1376979758
H 2.3114990984 -1.3766174028 2.2157149131
O 1.5693123901 -1.0938051971 1.6660263133
H -3.2486409604 2.1893274241 0.4959607511
H 1.9680162340 -0.3223529815 1.1105931117
O -2.5390621776 1.8109186527 1.0313408891
H 2.2981972763 -0.4844661109 -2.5271388909
H -2.7637969292 2.0401491217 1.9422947458
15
-25.226116590000000 1.6575068366582481E-002 !
Rb -0.1242244486 -0.0205977871 0.0428618142
O 2.2403167120 1.0329482986 0.1908546662
H -2.5894742456 -1.7580176116 -2.1306598419
O -2.4786573282 -1.6081597089 -1.1830448537
H -3.1912154036 -2.1108209201 -0.7670685071
H 3.1996371782 1.1176379829 0.1893858346
O 1.5559004929 -0.2874852275 -1.9303396279
H 1.9124566305 0.2475900282 -1.1309753513
H 2.4273705537 -1.2269474521 2.1981912841
O 1.6521310439 -1.0053655152 1.6663470813
H -2.1862500069 2.7047400073 1.6462782067
H 1.9691589628 -0.1960574626 1.1127407797
O -2.3425181375 1.9536875219 1.0599646914
H 2.3261729240 -0.3684480865 -2.5071425373
H -3.2896657916 1.9777369500 0.8694505355
15
-25.226116099999999 1.6566476164941130E-002 !
Rb -0.1174061372 0.0178107721 0.0612573120
O 2.2837083654 -0.7665069114 0.6687741558
H -3.4158776699 -1.1352794454 1.6753155271
O -2.4621016022 -1.1899094696 1.8204934962
H -2.3602348436 -1.7296473562 2.6146620259
H 3.2447306679 -0.8264822722 0.6642921109
O 1.6825256812 1.7418285097 0.8000173172
H 2.0050527962 0.7634138389 0.7735568540
H 2.1748090792 -1.3192573718 -2.3189906305
O 1.4587905780 -0.9603398317 -1.7791401113
H -3.0491202010 1.7672869184 -1.6456323817
H 1.8691546415 -0.9146918442 -0.8397407512
O -2.3670204354 1.0989181373 -1.7914957562
H 2.4715121542 2.2274124274 1.0732273932
H -2.4436269510 0.8635196582 -2.7249793734
15
-25.226112059999998 1.6495803877511633E-002 !
Rb -0.1031620815 0.0215235877 0.0834330307
O 2.2486969087 0.7449171782 -0.7687171161
H -3.3592096037 -1.7357336609 0.9854858951
O -2.4824600413 -1.8750836924 0.6039301146
H -2.4552752093 -2.8146187492 0.3820338146
H 3.2062103029 0.7445509674 -0.8701709058
O 1.7730320895 0.6380107923 1.7643605122
H 2.0426059336 0.7001717750 0.7696806232
H 2.0790892563 -2.1317710597 -1.7327764670
O 1.4001304849 -1.6579395794 -1.2351025969
H -3.0316006436 1.9665925432 -1.4701962557
H 1.8166580009 -0.7316634984 -1.0874433143
O -2.4052827298 2.0466567985 -0.7390667409
H 2.5730644280 0.9193754281 2.2266346377
H -2.6022086473 2.8999344386 -0.3318023420
15
-25.226105879999999 1.6388279160577526E-002 !
Rb -0.0920294570 -0.0045232617 0.0416541617
O 2.2209175213 -0.9642859640 -0.6105765135
H -2.9663274438 -2.4865524280 0.1050225931
O -2.5399074744 -1.8774503463 -0.5119770017
H -3.0475669135 -1.9518840541 -1.3306914034
H 3.1766813793 -1.0614560890 -0.6752702294
O 1.6374047596 1.4795559770 -1.2292145983
H 1.9553988345 0.5262411789 -1.0171029912
H 2.4169102238 -0.8275777678 2.4058957126
O 1.6601158624 -0.5444783326 1.8766710834
H -3.2650506260 1.9019313538 0.8662127315
H 1.9649930671 -0.7357695129 0.9108503751
O -2.4914859677 1.9299092862 0.2880258463
H 2.4157755365 1.8922806758 -1.6249335910
H -2.5782728068 2.7572681682 -0.2025720820
15
-25.226103320000000 1.6343943738853284E-002 !
Rb -0.1051245579 0.0343643145 0.0567789175
O 2.3453668986 0.7338542475 0.5472880354
H -3.1906774203 -1.7041665078 -1.2748746472
O -2.4355301111 -1.8523843669 -0.6907473857
H -2.4949384810 -2.7829931473 -0.4393518527
H 3.3078562353 0.7338032054 0.5200520670
O 1.5758153640 -1.6888964235 1.0342554913
H 1.9664412307 -0.7543505542 0.8632056709
H 2.2303105775 0.9028258652 -2.4731422513
O 1.5062141943 0.6297306209 -1.8950330291
H -3.2071025305 1.8867189795 1.3309995967
H 1.9203357452 0.6907118332 -0.9541226050
O -2.4496278798 2.0141821799 0.7447237358
H 2.3362091880 -2.1927073086 1.3514152009
H -2.5616133665 2.9017707634 0.3806336948
15
-25.226103110000000 1.6340312176219198E-002 !
Rb -0.1028679250 -0.0094775355 0.0530569593
O 2.3150926273 0.9373344704 0.1715309769
H -2.6118849323 -1.6581076540 -2.1398639263
O -2.4650792739 -1.5702972155 -1.1892870075
H -3.1492612936 -2.1160300236 -0.7797764625
H 3.2777741043 0.9481911059 0.1511292553
O 1.4921479476 -0.2341917294 -1.9888461281
H 1.9027685429 0.2306523489 -1.1721502103
H 2.3495016286 -1.1956870281 2.3131448152
O 1.6033522035 -0.9912600006 1.7348294131
H -3.2730202975 2.0392784107 0.6153608583
H 1.9676481955 -0.2288112429 1.1432251364
O -2.4130175053 1.8942412095 1.0314174987
H 2.2185799821 -0.2497930931 -2.6250836542
H -2.4119887595 2.4652578755 1.8103297204
15
-25.226101910000001 1.6319575863980293E-002 !
Rb -0.1049271215 0.0273424728 -0.0490224094
O 2.3190383371 0.7213595536 -0.6701236362
H -3.2976047071 1.4295332347 -1.6097513920
O -2.5191727817 0.9152190197 -1.8611174822
H -2.6525082443 0.6993411817 -2.7931220248
H 3.2817948709 0.7405825925 -0.6756264738
O 1.5916527812 -1.7485562122 -0.8737185666
H 1.9628800983 -0.7886675277 -0.8149723655
H 2.2518106073 1.2449192777 2.3238872748
O 1.5215822628 0.9084870475 1.7886832038
H -3.1331742723 -1.4936424934 1.6805192842
H 1.9232494680 0.8558124683 0.8461561923
O -2.3712251691 -0.9223318129 1.8436026880
H 2.3448285123 -2.2557158059 -1.2030324850
H -2.3854340436 -0.7534255346 2.7943341098
15
-25.226096450000000 1.6225557403975598E-002 !
Rb -0.1164118046 -0.0392877594 0.0682796452
O 2.3423665275 -0.6236520720 0.7216075727
H -2.5466495221 -1.4379480241 2.6831204493
O -2.5515046768 -1.0839533354 1.7845245706
H -3.4769282623 -1.1159056299 1.5085543447
H 3.3051655958 -0.6085340227 0.7142769117
O 1.5297806000 1.8281213017 0.7873294771
H 1.9352183249 0.8812463919 0.7810984273
H 2.2723201379 -1.3172292627 -2.2363603319
O 1.5331559519 -0.9825560523 -1.7125515406
H -2.9016236253 1.7575019186 -1.7808661163
H 1.9388042906 -0.8652048009 -0.7770247445
O -2.2610013043 1.0428379475 -1.8916998210
H 2.2678593870 2.3830873628 1.0703201788
H -2.3327858869 0.7844972864 -2.8195690950
15
-25.226096179999999 1.6220922219845654E-002 !
Rb -0.1335763852 -0.0017005663 -0.0084173848
O 2.2215479408 -0.9456338172 -0.5582208051
H -3.2937771709 -2.0426631924 -0.9081072183
O -2.4213273302 -2.1344016952 -0.5029824711
H -2.3400036957 -3.0726556027 -0.2900677373
H 3.1798402204 -1.0345952208 -0.5875523417
O 1.6408932884 1.4922127546 -1.2064311464
H 1.9595205862 0.5428543109 -0.9808189228
H 2.2872966484 -0.8196933175 2.4666110037
O 1.5594483433 -0.5257484097 1.9037461455
H -3.1961337575 2.0778283604 0.8322304454
H 1.9050690868 -0.7160474646 0.9521561947
O -2.3311100876 2.1286399675 0.4045677580
H 2.4298336967 1.9137040919 -1.5706604741
H -2.2315792099 3.0562739583 0.1542355905
15
-25.226139190000001 1.6976242457908502E-002 !
Rb -0.1243364882 0.0321732115 0.0094623914
O 2.3125755737 0.8944558434 0.2845285428
H -2.5230457938 -2.8149182797 0.3094827644
O -2.4074178406 -2.0540373371 -0.2738233719
H -3.0831470550 -2.1585201054 -0.9566051430
H 3.2755190321 0.8905289476 0.2881463779
O 1.5220578152 -1.1750764467 1.6189458262
H 1.9194961686 -0.3678563084 1.1211165262
H 2.2790788109 -0.0484894640 -2.6006687948
O 1.5299775712 -0.0604299870 -1.9909761695
H -3.2642355308 2.2236479676 0.0645049783
H 1.9241525220 0.3291210582 -1.1249019090
O -2.3313310825 2.2424814465 0.3165472162
H 2.2620297139 -1.4933423567 2.1517499544
H -2.1813508000 3.1340999216 0.6555946342
15
-25.226094780000000 1.6196909156907146E-002 !
Rb -0.0616592386 -0.0091670407 -0.0490183885
O 2.2641734724 0.0624715671 1.0779147886
H -2.9504696136 -0.2922048391 2.4598022517
O -2.4808326432 0.3837544049 1.9544929428
H -2.9105734360 1.2163146343 2.1887298065
H 3.2222775489 0.0383461724 1.1710680204
O 1.7082233819 1.7146182388 -0.8328295801
H 2.0141843312 1.0906281763 -0.0734716948
H 2.2907175176 -2.6466691512 -0.2782930954
O 1.5650054866 -2.0096364195 -0.3016849799
H -3.2251914329 -0.8981078670 -1.8940993794
H 1.9245621227 -1.2226330838 0.2565891790
O -2.7067206052 -0.1115022305 -1.6815836269
H 2.4965342698 2.2420817518 -1.0156637923
H -3.1869673821 0.6192967056 -2.0917386976
15
-25.226089699999999 1.6110074174908645E-002 !
Rb -0.1207504750 0.0912619309 0.0062589857
O 2.3350816983 0.8818055699 -0.2235835229
H -3.2991704781 -1.9985691495 0.3762062203
O -2.3468661961 -2.0505437267 0.2210782289
H -2.1642648085 -2.9918218410 0.1070268090
H 3.2975598245 0.8707416337 -0.2507675980
O 1.6078499101 -0.4245529001 1.8856275017
H 1.9821024443 0.0965785415 1.0813686888
H 2.2151616910 -1.3886934354 -2.2378783615
O 1.4768045305 -1.0527438160 -1.7135510489
H -2.6434589021 2.8042160137 -0.9448012376
H 1.9020117530 -0.2988650285 -1.1602911810
O -2.4616398375 2.2232897794 -0.1950211419
H 2.3849713656 -0.5617811657 2.4425079297
H -3.1382315196 2.4400843144 0.4598789217
15
-25.226088390000001 1.6087757294157391E-002 !
Rb -0.1255757806 -0.0044225806 0.0209260483
O 2.2021918512 -1.0829021077 -0.3442724523
H -2.2573786499 -2.9199666216 -1.0399887896
O -2.4086141367 -1.9943685669 -0.8103919732
H -3.3585421909 -1.8584351636 -0.9264449160
H 3.1590441125 -1.1842142051 -0.3826870355
O 1.6095574347 1.1189325442 -1.5649828414
H 1.9286500914 0.2521561577 -1.1121985493
H 2.4069373434 -0.1025937233 2.5168577862
O 1.6262326923 -0.0404729528 1.9513969281
H -2.8655392574 2.1396504685 1.5156771342
H 1.9378237557 -0.4698794502 1.0700085891
O -2.3958310622 2.0248062448 0.6795582951
H 2.3587782455 1.3672921329 -2.1218704016
H -2.7180153475 2.7383696592 0.1140764826
15
-25.226126950000001 1.6757778848007401E-002 !
Rb -0.1300073199 0.0789655484 0.0133409763
O 2.3010524641 0.8552007619 -0.4298659245
H -3.1456169693 -2.0438693048 0.9007988033
O -2.3365303048 -2.0348256495 0.3724745559
H -2.2676785694 -2.9264798522 0.0073804419
H 3.2625968903 0.8535262546 -0.4820391359
O 1.6589336255 -0.0616794658 1.8986832583
H 1.9993300700 0.3117028999 1.0013172476
H 2.1659647557 -1.7270735021 -2.0276296685
O 1.4402660573 -1.3255847259 -1.5325606449
H -3.2969094028 2.0642722478 -0.7306108814
H 1.8640673922 -0.4805476594 -1.1333958270
O -2.4117906317 2.2012303097 -0.3674800063
H 2.4558850464 -0.0901989911 2.4435438810
H -2.3620930934 3.1470696563 -0.1780638935
15
-25.226087610000000 1.6074484066920375E-002 !
Rb -0.1466014572 0.0444029598 0.0702511380
O 2.2831225867 0.9327860131 0.1768232920
H -3.2084196422 -1.9641443276 -1.0205762584
O -2.2812942052 -1.7567792963 -1.1982955367
H -2.0422612395 -2.3108029329 -1.9525366515
H 3.2453500937 0.9677818358 0.1575941163
O 1.4934507647 -0.3450502759 -1.9356979902
H 1.8922560643 0.1644238525 -1.1413482613
H 2.3912757538 -1.4176369917 2.0839412964
O 1.6101616238 -1.1131199680 1.6044264682
H -3.3435346560 1.9835244125 1.0250069501
H 1.9618822242 -0.3077856298 1.0671540931
O -2.3811450017 2.0713849946 1.0333345994
H 2.2502260533 -0.4769851623 -2.5208870501
H -2.2128082988 2.9422688028 1.4148496099
15
-25.226083509999999 1.6004894398789386E-002 !
Rb -0.1242995960 -0.0812787247 -0.0060683390
O 2.3392985958 -0.8504753395 -0.3634231764
H -3.4374291185 -1.9027791905 -0.6171485625
O -2.4889321452 -2.0501508412 -0.7290676951
H -2.4158860977 -2.9372125302 -1.1037315232
H 3.3019132773 -0.8272119004 -0.3552367325
O 1.5091030199 1.3464866567 -1.4488352835
H 1.9230080792 0.4949834401 -1.0501289562
H 2.2719784169 -0.2515644790 2.6048158468
O 1.5279773778 -0.1664141608 1.9947619134
H -2.9942202799 2.1151331699 1.2046227833
H 1.9316453220 -0.4459511910 1.0903733122
O -2.2603698370 2.0932844834 0.5766383419
H 2.2470246585 1.7548002893 -1.9197072086
H -2.2419511655 2.9752880352 0.1833248212
15
-25.226064770000001 1.5690634474285120E-002 !
Rb -0.1233985665 0.0663667311 -0.0350549703
O 2.3330483081 0.8795497035 -0.1937659681
H -2.2411565194 -2.9601945379 0.2507814556
O -2.3768714177 -2.0053042904 0.3017936199
H -3.3071740529 -1.8994843323 0.5404228208
H 3.2958518867 0.8792265231 -0.1817821408
O 1.5157819835 -0.2766044988 1.9709920328
H 1.9252309176 0.1850439200 1.1486134666
H 2.3132760199 -1.4437687138 -2.1449392438
O 1.5577592160 -1.1248262832 -1.6346057608
H -3.1119867098 2.2673857941 -0.9419994963
H 1.9505320990 -0.3447302003 -1.0923330589
O -2.4052188228 2.2159256994 -0.2850023245
H 2.2625607923 -0.3550354498 2.5783693385
H -2.5365360743 2.9847706309 0.2849322065
15
-25.226057359999999 1.5568081807529171E-002 !
Rb -0.1400864836 -0.0475304144 -0.0428153765
O 2.2939367126 -0.9369591377 -0.2687652488
H -3.3837932748 -1.9932535134 -0.8198941433
O -2.4284673695 -2.1245342324 -0.7573685764
H -2.2935163615 -3.0647351955 -0.9312778380
H 3.2564494482 -0.9582465324 -0.2505085928
O 1.5918578994 1.2050591705 -1.5380533077
H 1.9550984556 0.3670500992 -1.0652701639
H 2.1921920797 -0.1006007572 2.6497719257
O 1.4770491034 -0.0112672800 2.0066349786
H -3.1645957827 2.2207282811 0.5219033724
H 1.8863332224 -0.3862407135 1.1420488639
O -2.2354346495 2.0931293226 0.7541988888
H 2.3486989971 1.5180726114 -2.0501337180
H -2.0128789964 2.8492385258 1.3124174634
15
-25.226031750000001 1.5151846570857908E-002 !
Rb -0.0993332977 0.0264798687 0.0193104914
O 2.3340297558 0.9190721036 0.1459410919
H -3.1946600546 -2.0007522307 -0.8071248147
O -2.4571479653 -1.5324407127 -1.2197362382
H -2.5371241806 -1.7243080252 -2.1629027373
H 3.2969339941 0.9141404435 0.1465521186
O 1.5419317194 -0.3740293021 -1.9560159052
H 1.9419671141 0.1329084775 -1.1595358218
H 2.2816030605 -1.1124735429 2.3852521775
O 1.5552772797 -0.9258675495 1.7763632720
H -3.2421998444 2.1269973051 0.7122289017
H 1.9457831399 -0.1957358035 1.1614607004
O -2.4580935022 1.7874765876 1.1631297023
H 2.2904228871 -0.4686229066 -2.5588324800
H -2.5504353494 2.0791953590 2.0791329392
15
-25.226028920000001 1.5106539340668617E-002 !
Rb -0.1244706410 0.0455944181 -0.0415914237
O 2.2708182372 0.5714796880 0.8445270475
H -3.2668676218 -1.7521658940 -1.3014087567
O -2.4159336446 -1.8902810787 -0.8651791596
H -2.3450007300 -2.8469235240 -0.7539017158
H 3.2305282489 0.5389980613 0.9172487461
O 1.3938587022 -1.8679073870 0.8712138313
H 1.8223614481 -0.9364719051 0.8888295927
H 2.4767536487 1.3149085937 -2.0811567907
O 1.7057875432 0.9239320131 -1.6502607875
H -3.2622312386 1.9067464088 1.1828281381
H 2.0160003306 0.8042000432 -0.6739710807
O -2.3270235946 2.0466731723 0.9834757551
H 2.0839663495 -2.4386806673 1.2328540602
H -2.1617529182 2.9735304140 1.1982416009
15
-25.226091669999999 1.6143692971188735E-002 !
Rb -0.1059672385 0.0219933781 -0.0537549646
O 2.2494084376 -1.0898031403 0.0093891337
H -2.5842058927 -2.2295297269 -1.8216886473
O -2.4713206532 -1.8361864019 -0.9469323897
H -3.2204149344 -2.1581670579 -0.4283399567
H 3.2087109159 -1.1646633642 0.0481363725
O 1.6824431677 0.6381652907 -1.8258701262
H 1.9890080684 -0.0535839859 -1.1250803239
H 2.2338479663 0.5745593555 2.5521659263
O 1.5014517224 0.4778885854 1.9302051012
H -3.1890246990 2.1231469856 0.6664886954
H 1.8814275861 -0.1465772138 1.2099002397
O -2.4155777901 1.7154601806 1.0781412749
H 2.4340725706 0.6850219628 -2.4307391119
H -2.4412809193 2.0045224725 1.9993639398
15
-25.226017779999999 1.4929504584613706E-002 !
Rb -0.1255144525 -0.0182577353 0.0684025680
O 2.2777543647 -0.1733354566 1.0247722757
H -2.6775275493 -2.1728460884 1.8385114303
O -2.5332392223 -1.2324164578 1.6715834525
H -3.2874597105 -0.7874178778 2.0799805462
H 3.2394846342 -0.1878277082 1.0704447704
O 1.5895265530 1.9069051227 -0.3579304582
H 1.9492498000 1.1195847307 0.1915702924
H 2.3367789846 -2.2722642726 -1.1562913254
O 1.5822537202 -1.7132586140 -0.9296835067
H -2.1104214043 2.1194444925 -2.2012709737
H 1.9402606745 -1.1362369366 -0.1545421818
O -2.2825269835 1.2975829069 -1.7242378090
H 2.3586314088 2.4827904513 -0.4545340380
H -3.1661161117 1.0261106717 -2.0060367952
15
-25.226013479999999 1.4861726109270092E-002 !
Rb -0.1167370754 0.0413174621 0.0183241684
O 2.1679650599 -0.9865425735 -0.6631346956
H -3.3480208524 -2.0045460140 -0.5382692323
O -2.3918724100 -2.0793277943 -0.4180982985
H -2.2089279316 -3.0271029444 -0.4377310803
H 3.1217350758 -1.1099115189 -0.7121742447
O 1.6877297891 1.5124898846 -1.1346162347
H 1.9645763893 0.5358090113 -0.9783824196
H 2.3000172991 -1.0750588018 2.3581600283
O 1.5744451703 -0.7086715507 1.8363715732
H -3.1425651570 2.1353919998 0.9638005763
H 1.8878830703 -0.8515870396 0.8650088144
O -2.4458698794 2.0801099612 0.2967218320
H 2.4817060544 1.9131443454 -1.5111631468
H -2.5611030747 2.8684060782 -0.2494220756
15
-25.226003570000000 1.4706689815592857E-002 !
Rb -0.1368259328 0.0463524912 0.0057167219
O 2.2811491841 0.6532385494 -0.7548988783
H -3.2427176280 -1.9811172911 1.0104121524
O -2.3697142130 -2.0419910432 0.6009406190
H -2.2415800756 -2.9828112469 0.4245906769
H 3.2428312838 0.6385969237 -0.8029736984
O 1.6460076666 0.7638282946 1.7469550676
H 1.9802808929 0.7417245050 0.7721316915
H 2.1828302808 -2.3419070222 -1.2576867317
O 1.4559650045 -1.7947054931 -0.9339469025
H -2.1434480005 3.1112723577 -0.9425160201
H 1.8656850010 -0.8554319160 -0.8905850005
O -2.3306280757 2.2001251803 -0.6828534446
H 2.4149796732 1.0831082498 2.2366095865
H -3.2948025854 2.1404106885 -0.6568861671
15
-25.226001119999999 1.4668610967018268E-002 !
Rb -0.1165445432 0.0244852962 -0.0294756269
O 2.2780789198 0.6457823987 -0.7691543241
H -3.2931541162 -1.7154992726 1.1006700103
O -2.4635486018 -1.8652591702 0.6285197923
H -2.4465276815 -2.8145754116 0.4514989290
H 3.2392149365 0.6734681771 -0.8217040024
O 1.6201813263 0.8549388336 1.7228502191
H 1.9667803106 0.8001213185 0.7547157247
H 2.3198592813 -2.3898331666 -0.9549038911
O 1.5533589373 -1.8411371804 -0.7451848139
H -3.1803844254 2.0085431929 -1.2624719062
H 1.9273359663 -0.8865573964 -0.7793522277
O -2.3972391131 2.0868444510 -0.7017655784
H 2.3956065441 1.1461868532 2.2199087902
H -2.4248937544 2.9881731331 -0.3561098324
15
-25.225977400000001 1.4305005639850687E-002 !
Rb -0.1320872986 0.0080073646 -0.0323164766
O 2.2456226864 0.6078119189 -0.8628422448
H -2.3470706836 -0.3833228211 -3.0770333438
O -2.4394621481 -0.0078658163 -2.1922091051
H -3.3571393310 0.2903333279 -2.1416981931
H 3.2063721860 0.6464399663 -0.9166502141
O 1.6007318565 -1.8689294169 -0.5056644347
H 1.9382901387 -0.9093031065 -0.6702171981
H 2.3348411167 1.5158461958 2.0400908909
O 1.5703963987 1.1441082515 1.5821448950
H -3.2114175491 -0.2696868587 2.2044088779
H 1.9243593562 0.9623003758 0.6379614880
O -2.3166400772 0.0881125767 2.1315003403
H 2.3543749192 -2.4150972611 -0.7638491890
H -2.1290697208 0.4670551646 2.9997369600
15
-25.225971829999999 1.4220937855773072E-002 !
Rb -0.1175580387 0.0063394102 -0.0058336838
O 2.1752007017 -0.7941803280 -0.8452015087
H -3.2620125832 -2.0958701143 -0.7152163648
O -2.4709014014 -2.0514801523 -0.1621985726
H -2.5038769477 -2.8447718786 0.3875052484
H 3.1268854539 -0.9182130475 -0.9247494676
O 1.7070464056 1.7517820135 -0.6671613510
H 1.9837754105 0.7706931452 -0.7629363090
H 2.3224677372 -1.4540740396 2.1063416735
O 1.5833263452 -1.0198545971 1.6614149269
H -2.3223979955 2.9616445884 -0.3720644992
H 1.8973784359 -0.9675177007 0.6817148381
O -2.3996103931 2.0921518379 0.0410927771
H 2.5177479493 2.2348069463 -0.8716148787
H -3.2373390361 2.1183225788 0.5220819006
15
-25.225966490000001 1.4140805360553406E-002 !
Rb -0.1357779562 0.0069727678 0.0124363046
O 2.2644263585 0.8503982545 0.5521366267
H -2.3075219384 -2.9613710099 -0.4298322900
O -2.4248887319 -2.0027977377 -0.4505168926
H -3.3539968594 -1.8722176369 -0.6818878468
H 3.2259366740 0.8883618509 0.5880325715
O 1.5952186159 0.3847201076 -1.9008673505
H 1.9445450224 0.5900797221 -0.9543211264
H 2.3049659241 -1.9629428496 1.6868719266
O 1.5505230877 -1.5312846152 1.2660132155
H -3.1561050234 2.2368251747 0.9334863154
H 1.9172177108 -0.6046394419 1.0154171695
O -2.3054278860 2.2575756329 0.4754721822
H 2.3538064635 0.5832577064 -2.4649151111
H -2.2071724792 3.1683675321 0.1695006444
15
-25.225951989999999 1.3925487439522157E-002 !
Rb -0.1332724814 -0.0360328234 0.0368579387
O 2.2442988830 -0.1105106520 1.0706880330
H -3.4566789900 -1.1783951594 1.5690571052
O -2.5045603339 -1.3329535133 1.6289784162
H -2.4083075531 -2.0539050988 2.2641784816
H 3.2048915079 -0.1099232835 1.1380727481
O 1.5614401010 1.9031085936 -0.4117609135
H 1.9190182130 1.1464858310 0.1790551026
H 2.3691839550 -2.3405813243 -0.9723966885
O 1.6150622556 -1.7563583466 -0.8203235276
H -2.1241887806 2.3923230274 -1.8724133254
H 1.9469827117 -1.1339050951 -0.0694078269
O -2.2502090722 1.4637442772 -1.6396164775
H 2.3221222916 2.4893812758 -0.5120949998
H -3.0444342919 1.1925662739 -2.1186301134
15
-25.225949300000000 1.3885904289420976E-002 !
Rb -0.1352261873 -0.0375876696 0.0284989079
O 2.2114180610 -0.0339832645 1.1105435500
H -3.4403439328 -1.1870209357 1.6252707801
O -2.5131039387 -1.4433851766 1.5341327597
H -2.4444521555 -2.2964670525 1.9813666306
H 3.1696153229 -0.0272987708 1.2064577002
O 1.5781089871 1.8432703433 -0.5630867728
H 1.9161261044 1.1406318549 0.1002093297
H 2.4035159315 -2.3724929802 -0.8009896044
O 1.6383712409 -1.7926236873 -0.6948698463
H -3.1044175313 1.4170370506 -1.9159524198
H 1.9475087970 -1.1261192783 0.0276807072
O -2.2412003829 1.5989391907 -1.5211718406
H 2.3474028240 2.4099407083 -0.7018013970
H -2.0207395618 2.4953421503 -1.8045804282
15
-25.225975049999999 1.4269476748533374E-002 !
Rb -0.1312288594 0.0084453510 -0.0081790626
O 2.2537386598 -1.0565482240 -0.1329963466
H -3.3068544709 -2.0095783463 -0.8236453699
O -2.3513385421 -2.0022610071 -0.9691178998
H -2.1721902095 -2.7892479130 -1.4993873155
H 3.2156955685 -1.1011046357 -0.1253871675
O 1.5815794805 0.8202927768 -1.7798084090
H 1.9300136182 0.0757350229 -1.1599004332
H 2.2524011741 0.2344868997 2.6092018988
O 1.5215522455 0.2471889372 1.9781884789
H -2.2901554417 2.4836690171 1.7523259666
H 1.8930726003 -0.2778021715 1.1763979500
O -2.3459161725 1.9589373337 0.9432815796
H 2.3136168578 0.9569970860 -2.3949827482
H -3.1784521444 2.2248681339 0.5311652655
15
-25.225949079999999 1.3882671987370258E-002 !
Rb -0.1408553073 -0.0071113154 -0.0258696174
O 2.2111146157 0.5931462454 -0.9274697818
H -3.3498650406 0.2778774884 -2.1679923247
O -2.4336779464 -0.0271665870 -2.2024987146
H -2.3176097531 -0.3713213369 -3.0971392010
H 3.1689841636 0.6508738307 -1.0088799473
O 1.6358488983 -1.8709908375 -0.3980155674
H 1.9479150760 -0.9181699841 -0.6334182587
H 2.3663109376 1.5794962376 1.9461596458
O 1.5921810635 1.1939410714 1.5166671675
H -2.1010990987 0.5276624795 2.9962241809
H 1.9236545870 0.9900184910 0.5685353647
O -2.3057584629 0.1406339901 2.1353419835
H 2.4091487925 -2.4137950630 -0.5983869909
H -3.2104264630 -0.1889210017 2.2197998062
15
-25.225974579999999 1.4262381566340141E-002 !
Rb -0.1150993221 0.0084444581 -0.0034775498
O 2.1753543388 -0.7999590639 -0.8433423305
H -2.5558016456 -2.8026199027 0.4193997209
O -2.4776169473 -2.0372572372 -0.1644363672
H -3.2312980539 -2.1014583110 -0.7655517836
H 3.1271320948 -0.9243270901 -0.9214372446
O 1.7091137666 1.7472473475 -0.6790917613
H 1.9853221842 0.7653919817 -0.7689002960
H 2.3162978926 -1.4666593761 2.1064520392
O 1.5856136631 -1.0151413786 1.6646559071
H -3.2434369981 2.0975680928 0.5246921147
H 1.8984377466 -0.9665421591 0.6842593459
O -2.4076394654 2.0744418548 0.0401329190
H 2.5198839770 2.2284876013 -0.8874871557
H -2.3399095152 2.9409287072 -0.3809748926
15
-25.225897560000000 1.3146075126610632E-002 !
Rb -0.0774401531 0.0513049557 0.0332382166
O 2.2520140156 0.6114275822 -0.9049777198
H -2.8867495463 -2.4582083304 0.1206499356
O -2.5912020913 -1.7141801537 0.6606613608
H -3.1841412871 -1.7088862099 1.4230153133
H 3.2073637699 0.6211062548 -1.0255185289
O 1.7999466364 0.8697643833 1.6258419313
H 2.0642494507 0.7902907159 0.6323727078
H 2.2348095495 -2.4311950203 -1.0108369381
O 1.4899841598 -1.8627919746 -0.7765828364
H -3.0224178542 2.4361011074 -0.1588322088
H 1.8776742732 -0.9172573797 -0.8564907660
O -2.5317883422 1.8553723502 -0.7547906221
H 2.6064039197 1.2003688369 2.0422902496
H -2.9809192106 1.9333899325 -1.6064729455
15
-25.225867269999998 1.2731389049822772E-002 !
Rb -0.1226127804 0.0160396762 -0.0061959198
O 2.1982256185 -0.1063229800 1.1182849210
H -2.4294543621 -2.3982819552 -1.5982987606
O -2.4797505618 -1.4682124019 -1.3427939617
H -3.3212426796 -1.1559250772 -1.7008979457
H 3.1542807854 -0.1292675305 1.2315658560
O 1.5930636057 -1.8162989516 -0.7318042376
H 1.9189544272 -1.1801200601 0.0027392116
H 2.4656657924 2.3558736525 -0.6238865837
O 1.6839355162 1.7919773802 -0.5614648366
H -3.1763262930 1.2090411141 1.9839866227
H 1.9683647869 1.0713666366 0.1170502079
O -2.3770963656 1.5207597214 1.5390213985
H 2.3649213602 -2.3681730869 -0.9106634378
H -2.3640276340 2.4750780294 1.6865814623
15
-25.225863850000000 1.2685397090550001E-002 !
Rb -0.1527671681 -0.0057816230 0.0129172389
O 2.1397790875 -1.0375567499 0.5688398391
H -2.1464355447 -2.2729858786 -2.1145103329
O -2.3646638377 -1.6800286291 -1.3840543553
H -3.3277224825 -1.7158701333 -1.3119818250
H 3.0925139752 -1.1693666881 0.6182239221
O 1.6018775388 -0.3566255619 -1.8726668884
H 1.8954261231 -0.6551341354 -0.9349725258
H 2.4626765178 1.7944221630 1.6334828501
O 1.6797392866 1.4350753832 1.1974249324
H -3.2676272393 1.7266151683 1.4294399791
H 1.9473270320 0.4692640352 0.9849841415
O -2.3026352101 1.6732807467 1.4294967468
H 2.3410798221 -0.6248583692 -2.4333140690
H -2.0134980023 2.3961638742 2.0009747817
15
-25.225859700000001 1.2629811202533675E-002 !
Rb -0.1444680223 0.0274380307 0.0044534773
O 2.1503648473 -0.1846578567 1.1469783380
H -2.2336546548 -2.5078497084 -1.6444043895
O -2.4083638992 -1.5995459440 -1.3673523127
H -3.2814894392 -1.3921625042 -1.7260616445
H 3.0998568560 -0.2391852658 1.2986788230
O 1.5778283350 -1.7687473016 -0.8236135829
H 1.8913472287 -1.1853876880 -0.0426481705
H 2.5442579855 2.2746019848 -0.5960291359
O 1.7333432498 1.7557311716 -0.5170699021
H -3.3013299179 1.5841667338 1.5765079217
H 1.9854602777 1.0215601763 0.1569594938
O -2.3397082019 1.6695130750 1.5337311283
H 2.3539428282 -2.3036989601 -1.0326047035
H -2.1333967107 2.4485024310 2.0657328241
15
-25.225847040000001 1.2461741130826622E-002 !
Rb -0.1533645705 -0.0399610258 -0.0316042940
O 2.0857698930 0.6545903269 1.0248812735
H -2.3936458825 -2.7801979326 1.0539074608
O -2.5113737547 -1.9967342948 0.5018059212
H -3.4040891818 -2.0783305288 0.1407125358
H 3.0298586518 0.7645663998 1.1812637999
O 1.6896190205 1.0676997666 -1.5025466723
H 1.9239649729 0.9463223975 -0.5098288172
H 2.4926580216 -2.3364584316 0.6025341742
O 1.6776110485 -1.8414081225 0.4517117059
H -1.8715787525 3.1694168750 -0.5729339256
H 1.9269804239 -0.8828190552 0.7127106905
O -2.1879294326 2.2882074467 -0.3366125692
H 2.4846444063 1.4745815262 -1.8699914731
H -3.1480453379 2.3755326154 -0.2687104478
15
-25.225832369999999 1.2269782383339856E-002 !
Rb -0.1246646155 0.0070155922 0.0212895952
O 2.1600583949 0.0184946602 -1.1553458235
H -2.3270775871 -2.9156411623 0.4375973078
O -2.4786824839 -1.9621576537 0.4129029681
H -3.4097556309 -1.8512184488 0.6470296898
H 3.1135772907 0.0034876327 -1.2905933407
O 1.7005786096 1.6787778684 0.7801452156
H 1.9635891721 1.0576512960 0.0048888690
H 2.3428094429 -2.4890608049 0.5629498709
O 1.5876542419 -1.8902296789 0.5047034632
H -3.1240078097 2.1068824917 -1.1993932140
H 1.8988509512 -1.1774758585 -0.1620262582
O -2.3429398349 2.1172176275 -0.6306013305
H 2.4683590273 2.2578102579 0.8696883479
H -2.3028325145 3.0142376053 -0.2754193937
15
-25.225859199999999 1.2623130569480064E-002 !
Rb -0.1393328280 -0.0361339805 -0.0039247376
O 2.1443273626 0.1367015298 1.1682799218
H -2.4277822023 -2.5404349891 1.6050804283
O -2.4975717123 -1.6168798593 1.3317880046
H -3.3952397511 -1.3522652704 1.5722406832
H 3.0953499193 0.1466146105 1.3201394872
O 1.6637709780 1.6536656019 -0.8822624898
H 1.9428614321 1.0968883795 -0.0709334550
H 2.4390487938 -2.4336667368 -0.4109638159
O 1.6624440252 -1.8595612427 -0.4053808111
H -2.0419960099 2.7592943934 -1.4208104775
H 1.9340195859 -1.1015793397 0.2354930671
O -2.2809381358 1.8493580769 -1.2030209180
H 2.4567136566 2.1635004247 -1.0909435726
H -3.1732214865 1.7337381374 -1.5557752576
15
-25.225824570000000 1.2168925389406095E-002 !
Rb -0.0804174458 -0.0318732803 0.0541098760
O 2.2684769757 1.0368742581 0.1710205087
H -3.0825149898 -2.1805925184 -0.8768705898
O -2.6115432308 -1.3890609556 -1.1670138135
H -3.0540927876 -1.1223322243 -1.9829649330
H 3.2277556746 1.1214015746 0.1658770560
O 1.5715647546 -0.2980421469 -1.9379136204
H 1.9356131877 0.2405033143 -1.1451560624
H 2.4688074596 -1.1780067198 2.2233089704
O 1.6986995641 -0.9879455352 1.6721152848
H -2.6854283482 2.6867955270 0.7570317886
H 2.0078635500 -0.1825549635 1.1069832642
O -2.4950180862 1.7753274046 1.0128847079
H 2.3397304394 -0.3952038748 -2.5149818500
H -3.1989382432 1.5355842911 1.6295504999
15
-25.225820530000000 1.2117012973979557E-002 !
Rb -0.1507765630 0.0057602245 0.0144299775
O 2.1676661398 0.8517255998 -0.6984418511
H -3.2760262562 -0.5480519898 -2.1622711131
O -2.3137954280 -0.4599126553 -2.1799890848
H -2.0591426669 -0.6846440681 -3.0838400975
H 3.1232863660 0.9237791960 -0.7950043448
O 1.5612541314 -1.6464557986 -1.0258276881
H 1.8811563087 -0.6751513517 -0.9351002995
H 2.4805344975 0.6660467175 2.3228646069
O 1.6817328728 0.4647413567 1.8190505052
H -2.1089873565 0.9026390972 2.9506607668
H 1.9597502646 0.6431625379 0.8491815707
O -2.3540123368 0.7573689358 2.0277370577
H 2.3044285421 -2.0865812751 -1.4578986285
H -3.3114526538 0.8867677580 2.0000859755
15
-25.225802630000000 1.1889656355541903E-002 !
Rb -0.1392752364 -0.0015474058 0.0220847141
O 2.1434241824 -1.1397946572 0.3536764780
H -2.2152475535 -2.2345941527 -2.0959309511
O -2.3944040411 -1.7097073120 -1.3054176734
H -3.3323533770 -1.8493156250 -1.1184984818
H 3.0932989603 -1.2973008529 0.3733033270
O 1.6006232461 -0.0061767015 -1.9110267237
H 1.8939502741 -0.4824933177 -1.0486063444
H 2.5149399493 1.4453730302 1.9177512932
O 1.7063093810 1.1538947273 1.4781650456
H -3.2002700983 2.0641045627 0.9488143406
H 1.9690567755 0.2521073060 1.0692069120
O -2.3644978265 1.7155582005 1.2862473953
H 2.3554908190 -0.1290231676 -2.5011015740
H -2.2448271856 2.1437097391 2.1436346452
15
-25.225887910000001 1.3012516011282033E-002 !
Rb -0.1223632838 0.0268399943 -0.0637640831
O 2.2928611429 0.4347818697 -0.9057143715
H -3.0678324889 -0.6464554414 -2.3805440880
O -2.5176172275 0.1060508682 -2.1266999370
H -2.8522896930 0.8475481888 -2.6472828887
H 3.2550746344 0.4575291263 -0.9337085381
O 1.5949377853 -1.9336668380 -0.1403579976
H 1.9552763743 -1.0235242105 -0.4596250053
H 2.3048844265 1.8733302768 1.7704881304
O 1.5465048437 1.4368646656 1.3620078062
H -3.2243272461 -0.4367623104 2.0931987857
H 1.9280880020 1.0719947561 0.4821206474
O -2.2966100360 -0.1667447994 2.1074649506
H 2.3503809668 -2.5242457821 -0.2579480310
H -2.1162386865 0.0525930120 3.0305012471
15
-25.225851370000001 1.2518971639601677E-002 !
Rb -0.1533408483 -0.0005075167 0.0083660761
O 2.1314584652 -1.0394734869 0.5810537521
H -3.3288049309 -1.6353367670 -1.3948923286
O -2.3634339180 -1.6784856365 -1.3800378045
H -2.1335473239 -2.3476157885 -2.0374384726
H 3.0832296715 -1.1763715549 0.6352163624
O 1.6073018232 -0.3761245817 -1.8680047979
H 1.8956922941 -0.6686197268 -0.9268746205
H 2.4640961833 1.8000727707 1.6252219707
O 1.6817460841 1.4411746639 1.1878097238
H -3.2648596770 1.6630828556 1.5063455501
H 1.9456768130 0.4726448147 0.9839903068
O -2.3006753671 1.6633272021 1.4386223925
H 2.3483685877 -0.6500765247 -2.4233285674
H -2.0139788352 2.4198832627 1.9661355375
15
-25.225825820000001 1.2185032407381663E-002 !
Rb -0.1179298651 -0.0026132810 -0.0145505480
O 2.2055463804 0.2545128476 -1.0868877040
H -2.5374412474 -2.8109046113 0.3264278550
O -2.5429352813 -1.8606627972 0.4987542062
H -3.3742646592 -1.6973593238 0.9631458970
H 3.1613398570 0.2781147409 -1.2030694580
O 1.6818895122 1.4731680179 1.1371337421
H 1.9703467068 1.0287555502 0.2558562493
H 2.4228432886 -2.4772935499 0.2410443404
O 1.6317488436 -1.9261531581 0.1914587754
H -2.4640035561 2.9183253423 -0.2296284999
H 1.9466972989 -1.1023622979 -0.3296288189
O -2.3772858403 2.0623921028 -0.6685372342
H 2.4573330029 1.9915465829 1.3878273310
H -3.0906306471 2.0410692523 -1.3198111687
15
-25.225765780000000 1.1434948553225884E-002 !
Rb -0.1440944522 -0.0217295600 0.0367218481
O 2.1453760447 0.9035517556 -0.6773820587
H -3.2704390438 -0.5333767416 -2.1436502047
O -2.3083422568 -0.4435261103 -2.1582650940
H -2.0518327595 -0.6485824790 -3.0663192087
H 3.0982523849 0.9914935552 -0.7876409053
O 1.5702621290 -1.5849052220 -1.1199254490
H 1.8767443550 -0.6141059205 -0.9881194370
H 2.5064240881 0.5831657078 2.3292012182
O 1.7128877428 0.3671580389 1.8233488805
H -2.3041678090 0.7522150567 2.9277511895
H 1.9713467792 0.6051192945 0.8609086398
O -2.4067945413 0.8465452638 1.9721872558
H 2.3227497880 -1.9987318282 -1.5615092751
H -3.2545660790 1.2954160507 1.8558895640
15
-25.225750420000001 1.1250588694017429E-002 !
Rb -0.1453561889 0.0288959817 0.0787577019
O 2.0576420370 -0.0830958424 -1.2534949112
H -2.1491358188 -2.9755530509 0.4799052083
O -2.3952249364 -2.0562236192 0.3155908561
H -3.3598258611 -2.0626430361 0.2558128930
H 2.9982993142 -0.1340141569 -1.4547432028
O 1.7791429698 1.6881765147 0.6175827836
H 1.9731482168 1.0214432826 -0.1385390162
H 2.3177525087 -2.4844540931 0.5982323902
O 1.5747361870 -1.8686183595 0.5652627553
H -2.0698956557 3.0041366065 -1.0516352736
H 1.8460595749 -1.2068002180 -0.1680331065
O -2.2971052774 2.1860099251 -0.5915293547
H 2.5804390208 2.2259012163 0.6518281122
H -3.2274365069 2.2848515906 -0.3495212589
15
-25.225693750000001 1.0595745514287864E-002 !
Rb -0.1110876078 -0.0231424289 0.0338527877
O 2.1543101918 -0.6079578848 -1.0108805142
H -2.9266242356 -2.4672997992 -0.8418620749
O -2.6157738035 -1.9550050957 -0.0847239687
H -3.1836468317 -2.2229918401 0.6493194950
H 3.1046736878 -0.6891183050 -1.1439970953
O 1.6794760042 1.8462180640 -0.3090367788
H 1.9540347966 0.9084302018 -0.6122474981
H 2.4711600621 -1.6829957618 1.8072109096
O 1.7032081403 -1.2069348948 1.4661210298
H -3.3163034883 1.9759468523 -0.2196091349
H 1.9630347974 -1.0080995223 0.4909204107
O -2.3519015789 2.0368978337 -0.2036262992
H 2.4767354198 2.3718488594 -0.4517839126
H -2.1604684827 2.9794758717 -0.2921328005
15
-25.225653430000001 1.0153171685071790E-002 !
Rb -0.1091178336 0.0005299162 -0.0818163715
O 2.1156920774 0.5816771885 1.0394466201
H -2.3991859043 -2.6246155523 1.1086601711
O -2.5147917129 -1.7774428470 0.6594964095
H -3.4633029752 -1.7143411049 0.4857590832
H 3.0601529108 0.6376536388 1.2202629916
O 1.8166592272 0.9939096735 -1.5026808185
H 2.0173534491 0.8688104785 -0.5030888651
H 2.3920712475 -2.4237007979 0.6515986293
O 1.6094144298 -1.8936598722 0.4549493506
H -2.8967162812 2.4062059384 -1.0906614581
H 1.8904606811 -0.9457528329 0.7222756172
O -2.4669190822 2.0823142483 -0.2885348592
H 2.6333360249 1.3782651158 -1.8462035880
H -2.8715480887 2.5820950946 0.4320647383
15
-25.225661440000000 1.0239597156399292E-002 !
Rb -0.1094689311 0.0078865765 0.0428909439
O 2.1010499103 -0.5116941674 -1.1343671892
H -3.0366612274 -2.2557961780 0.8456300367
O -2.5777817732 -1.9411392681 0.0561736925
H -2.9775119244 -2.4274342049 -0.6763026141
H 3.0435040832 -0.6116559107 -1.3056880811
O 1.7663689680 1.8206246734 -0.0489635689
H 1.9846757334 0.9289770738 -0.5036494830
H 2.4543310989 -1.9339112597 1.5291415956
O 1.6794882068 -1.4280263986 1.2531050858
H -3.3652630244 1.9223519214 -0.3702021250
H 1.9268933096 -1.1118147801 0.3081360060
O -2.4066279975 2.0294026109 -0.3116120469
H 2.5819703122 2.3279559772 -0.1477652123
H -2.2583149181 2.9820064852 -0.3690974384
15
-25.225651769999999 1.0135352244197142E-002 !
Rb -0.0803076155 0.0659115552 0.0582382452
O 2.0959642356 -1.3020565452 0.1780069211
H -2.5455009239 -1.6259492258 -2.1558202285
O -2.4712470566 -1.4847029397 -1.2033827286
H -3.2327553291 -1.9407216677 -0.8219604875
H 3.0331096301 -1.5212836476 0.1465245084
O 1.5986463637 0.1361116256 -1.9149383961
H 1.8696596380 -0.4617513575 -1.1224069498
H 2.6808325511 0.9932583381 2.0802360213
O 1.8518481043 0.8394996318 1.6097627156
H -3.1768525092 2.1630580540 0.5896092211
H 2.0385056899 -0.0160932360 1.0731407814
O -2.6419884723 1.5184919843 1.0706247299
H 2.3235770843 0.0136718922 -2.5414882698
H -3.0576519262 1.4523219749 1.9398028711
15
-25.225639210000001 1.0001535261068711E-002 !
Rb -0.1541121189 -0.0298010944 0.0051197858
O 2.1342003705 1.0803562007 -0.3400322545
H -3.3128774238 -0.8840109989 -1.9639600553
O -2.3570433925 -0.9960646612 -1.8723607555
H -2.1046899268 -1.5860184492 -2.5943600788
H 3.0869948362 1.2139976750 -0.3844264270
O 1.6275217326 -1.1809445514 -1.5096226172
H 1.9104831476 -0.2917349764 -1.0879945773
H 2.3940799823 -0.0036434483 2.4873914581
O 1.6508738239 -0.1486734137 1.8880500961
H -3.2493443339 1.2452634816 1.9167290604
H 1.9260398683 0.3597332513 1.0397242310
O -2.2967395791 1.3680298781 1.8109005442
H 2.4175109893 -1.4622411128 -1.9883617766
H -2.0452729236 1.9879026019 2.5072481466
15
-25.225601470000001 9.6099818468944522E-003 !
Rb -0.1210453766 0.0415682798 0.0284219868
O 2.1033952274 -0.1469450161 -1.2317924272
H -3.1543238629 -2.3205383443 -0.2961686812
O -2.4885369149 -2.0049731397 0.3286454325
H -2.5753375830 -2.5801876688 1.0992190322
H 3.0467159279 -0.2136423224 -1.4149365339
O 1.8185284810 1.6743132591 0.5921363644
H 2.0164433662 0.9887801353 -0.1452091372
H 2.3024037509 -2.4496210536 0.7565660720
O 1.5817471746 -1.8104297117 0.6912866218
H -2.2699723483 2.9833899426 -0.8703179165
H 1.8710048337 -1.2025767710 -0.0801610123
O -2.4032975101 2.1017223838 -0.4992056341
H 2.6521183821 2.1536653946 0.6806641559
H -3.3369899696 2.0733768712 -0.2518665359
15
-25.225599089999999 9.5858095236420506E-003 !
Rb -0.1283566646 0.0074519700 0.0314209722
O 2.1743805829 0.2141867824 1.1219061465
H -3.4521711244 -1.6299092392 1.0492004938
O -2.4931372089 -1.7088846108 1.1376623992
H -2.3514121471 -2.5638238162 1.5635906373
H 3.1279593656 0.2126844831 1.2571734395
O 1.7210973724 1.4539908665 -1.1136888346
H 1.9885735123 1.0057249797 -0.2335391888
H 2.3906733063 -2.4679506260 -0.2904065724
O 1.6125710111 -1.8961629851 -0.2741249980
H -3.0756577408 2.3946372923 -0.5856712069
H 1.9159905124 -1.1001854777 0.2988985749
O -2.3717280719 1.8983094527 -1.0233671328
H 2.5189856182 1.9300542582 -1.3762694771
H -2.3885087974 2.1989678685 -1.9406987811
15
-25.225570619999999 9.3013264882947193E-003 !
Rb -0.0927966210 -0.0065007143 0.0463590193
O 2.1314596192 -0.2781403958 -1.1917874375
H -3.1478171379 -2.2529501239 -0.5387995715
O -2.6688556550 -1.8488050672 0.1958145729
H -3.0857198405 -2.2035509594 0.9913882498
H 3.0770335623 -0.3235228192 -1.3696769541
O 1.7517089334 1.8084407060 0.3014914466
H 1.9855796087 1.0191884077 -0.3091984908
H 2.4663371924 -2.1864238585 1.1553424375
O 1.7018583763 -1.6213476775 0.9858951839
H -2.3347538029 2.8333524954 -0.9162753757
H 1.9559315203 -1.1319951996 0.1212402315
O -2.4278664227 1.9719291430 -0.4896550165
H 2.5495005636 2.3519547844 0.2805972243
H -3.3485020710 1.9360059060 -0.1988454183
15
-25.225513119999999 8.7522500838560641E-003 !
Rb -0.0722364107 0.0373145111 0.0439579433
O 2.1381802778 -0.0764994522 -1.2417940499
H -3.0806660274 -2.2407324124 -0.2161659670
O -2.6263669784 -1.6949429503 0.4382951236
H -3.0703403798 -1.8880888029 1.2738565595
H 3.0819086436 -0.1315346218 -1.4265225665
O 1.8520311225 1.6394376462 0.6828878828
H 2.0499779244 0.9954029463 -0.0917134109
H 2.3566579465 -2.4759060006 0.6261678005
O 1.6111892336 -1.8660825361 0.5607843322
H -3.1429670018 2.3036067021 -0.0056736007
H 1.9075943100 -1.2030787316 -0.1613256323
O -2.5784478136 1.8281313524 -0.6286922910
H 2.6711119245 2.1442953008 0.7661161204
H -2.9431883415 2.0297481165 -1.4996940714

File: ensemble_energies.log

-25.228201764607 -25.228201764607 0.10604E-03
-25.225975051211 -25.225975051211 0.14830E-03
-25.228139254591 -25.228139254591 0.10229E-03
-25.226116098262 -25.226116098262 0.17120E-03
-25.226234086477 -25.226234086477 0.17876E-03
-25.226028920928 -25.226028920928 0.10046E-03
-25.226101914830 -25.226101914830 0.10954E-03
-25.226094776829 -25.226094776829 0.96248E-04
-25.228223548266 -25.228223548266 0.14368E-03
-25.226124688327 -25.226124688327 0.13912E-03
-25.226245036061 -25.226245036061 0.15923E-03
-25.226173307894 -25.226173307894 0.17393E-03
-25.226091673891 -25.226091673891 0.10850E-03
-25.226116591105 -25.226116591105 0.16547E-03
-25.226189486839 -25.226189486839 0.16082E-03
-25.226184488908 -25.226184488908 0.15209E-03
-25.226096453184 -25.226096453184 0.11428E-03
-25.226178061962 -25.226178061962 0.16599E-03
-25.226064774302 -25.226064774302 0.16578E-03
-25.226057355615 -25.226057355615 0.10522E-03
-25.226210279208 -25.226210279208 0.20212E-03
-25.226096179587 -25.226096179587 0.13573E-03
-25.226103316613 -25.226103316613 0.13870E-03
-25.226192549483 -25.226192549483 0.17681E-03
-25.226105880279 -25.226105880279 0.66945E-04
-25.225949298109 -25.225949298109 0.14112E-03
-25.226013482373 -25.226013482373 0.14957E-03
-25.225951994424 -25.225951994424 0.11633E-03
-25.225887907156 -25.225887907156 0.12458E-03
-25.225971830182 -25.225971830182 0.13371E-03
-25.226089699962 -25.226089699962 0.11825E-03
-25.226126951335 -25.226126951335 0.77364E-04
-25.225859697239 -25.225859697239 0.15014E-03
-25.226182813386 -25.226182813386 0.17123E-03
-25.226017776953 -25.226017776953 0.17250E-03
-25.226087610918 -25.226087610918 0.12108E-03
-25.225966488152 -25.225966488152 0.13247E-03
-25.226186126949 -25.226186126949 0.95310E-04
-25.226031751209 -25.226031751209 0.14916E-03
-25.226003570943 -25.226003570943 0.16042E-03
-25.226001119770 -25.226001119770 0.11977E-03
-25.226220969036 -25.226220969036 0.15457E-03
-25.226083512188 -25.226083512188 0.17033E-03
-25.226112062424 -25.226112062424 0.19166E-03
-25.226139185481 -25.226139185481 0.74364E-04
-25.225802629211 -25.225802629211 0.11892E-03
-25.225977402943 -25.225977402943 0.17573E-03
-25.225867271453 -25.225867271453 0.13505E-03
-25.226163633659 -25.226163633659 0.21563E-03
-25.225949082510 -25.225949082510 0.16813E-03
-25.225974576526 -25.225974576526 0.13220E-03
-25.225825822923 -25.225825822923 0.13626E-03
-25.225863845519 -25.225863845519 0.74681E-04
-25.225693752725 -25.225693752725 0.22348E-03
-25.225639205430 -25.225639205430 0.20561E-03
-25.226103107182 -25.226103107182 0.93902E-04
-25.225832371654 -25.225832371654 0.15944E-03
-25.225750423141 -25.225750423141 0.17199E-03
-25.225653431640 -25.225653431640 0.10990E-03
-25.225820529550 -25.225820529550 0.10527E-03
-25.225859198720 -25.225859198720 0.87474E-04
-25.225897559454 -25.225897559454 0.15798E-03
-25.225599085890 -25.225599085890 0.83703E-04
-25.225651771736 -25.225651771736 0.57527E-04
-25.225824571796 -25.225824571796 0.91718E-04
-25.225570618206 -25.225570618206 0.19730E-03
-25.225765783399 -25.225765783399 0.11811E-03
-25.225847038628 -25.225847038628 0.13756E-03
-25.225851367484 -25.225851367484 0.72418E-04
-25.225513117460 -25.225513117460 0.20432E-03
-25.226088391203 -25.226088391203 0.12379E-03
-25.226150453916 -25.226150453916 0.14137E-03
-25.225661436764 -25.225661436764 0.12484E-03
-25.225601469951 -25.225601469951 0.10898E-03

In advance, too many thanks for your kind attention and highly valuable help.

Sincerely,
Saeed

Multiwfn forum / Different energetics files generated by CREST

Re: Different energetics files generated by CREST

Re: Different energetics files generated by CREST

Different energetics files generated by CREST