From 31b22cf35821c3cbc62a1225df59f0ae7f8d1e3c Mon Sep 17 00:00:00 2001
From: kfir4444 <kfir.k4@gmail.com>
Date: Fri, 30 Oct 2026 02:55:10 +0200
Subject: [PATCH 1/3] Add an Arkane adapter for the YAML outputs ARC writes for
 ASE calculators

---
 arkane/data/arc_yaml/C3H8_scan_uma.yml        | 2295 +++++++++++++++++
 arkane/data/arc_yaml/CH3_freq_uma.yml         |  269 ++
 arkane/data/arc_yaml/H2O_freq_uma.yml         |  146 ++
 .../data/arc_yaml/H2O_freq_uma_ev_hessian.out |  146 ++
 arkane/data/arc_yaml/TS_OHCH4_freq_uma.yml    |  854 ++++++
 arkane/ess/__init__.py                        |    1 +
 arkane/ess/arc_yaml.py                        |  302 +++
 arkane/ess/arc_yaml_test.py                   |  134 +
 arkane/ess/factory.py                         |   11 +-
 9 files changed, 4156 insertions(+), 2 deletions(-)
 create mode 100644 arkane/data/arc_yaml/C3H8_scan_uma.yml
 create mode 100644 arkane/data/arc_yaml/CH3_freq_uma.yml
 create mode 100644 arkane/data/arc_yaml/H2O_freq_uma.yml
 create mode 100644 arkane/data/arc_yaml/H2O_freq_uma_ev_hessian.out
 create mode 100644 arkane/data/arc_yaml/TS_OHCH4_freq_uma.yml
 create mode 100644 arkane/ess/arc_yaml.py
 create mode 100644 arkane/ess/arc_yaml_test.py

diff --git a/arkane/data/arc_yaml/C3H8_scan_uma.yml b/arkane/data/arc_yaml/C3H8_scan_uma.yml
new file mode 100644
index 00000000000..6eccdea1f87
--- /dev/null
+++ b/arkane/data/arc_yaml/C3H8_scan_uma.yml
@@ -0,0 +1,2295 @@
+angles:
+- 0.0
+- 8.0
+- 16.0
+- 24.0
+- 32.0
+- 40.0
+- 48.0
+- 56.0
+- 64.0
+- 72.0
+- 80.0
+- 88.0
+- 96.0
+- 104.0
+- 112.0
+- 120.0
+- 128.0
+- 136.0
+- 144.0
+- 152.0
+- 160.0
+- 168.0
+- 176.0
+- 184.0
+- 192.0
+- 200.0
+- 208.0
+- 216.0
+- 224.0
+- 232.0
+- 240.0
+- 248.0
+- 256.0
+- 264.0
+- 272.0
+- 280.0
+- 288.0
+- 296.0
+- 304.0
+- 312.0
+- 320.0
+- 328.0
+- 336.0
+- 344.0
+- 352.0
+- 360.0
+branch_gap_max: 5.71824466533144e-05
+converged: true
+energies:
+- -119.09651518907732
+- -119.09632197416079
+- -119.09578033678865
+- -119.09496800658023
+- -119.09401044752849
+- -119.0930662855105
+- -119.09230850687719
+- -119.09188666897046
+- -119.09188974338026
+- -119.09231695038898
+- -119.09307753078811
+- -119.09402051918771
+- -119.09497450079787
+- -119.0957816639989
+- -119.09632022732869
+- -119.09651478452072
+- -119.09634010682186
+- -119.09581880163476
+- -119.09502355870725
+- -119.09407365389605
+- -119.09312561202948
+- -119.09235088905126
+- -119.09190260431221
+- -119.0918755482566
+- -119.09227574256815
+- -119.09301849969467
+- -119.0939564592461
+- -119.09491799956119
+- -119.09574196159903
+- -119.09630091517012
+- -119.0965138045457
+- -119.09635011822016
+- -119.09583185547518
+- -119.09503152895026
+- -119.09407248431957
+- -119.09311652034526
+- -119.09233837241497
+- -119.09189593188393
+- -119.09188408215977
+- -119.09230438414764
+- -119.093068451597
+- -119.09401967112535
+- -119.09498240747293
+- -119.09579465868073
+- -119.09633028575992
+- -119.09651518907732
+fmax_worst: 0.004984728526324034
+opt_xyz:
+  coords: !!python/tuple
+  - !!python/tuple
+    - -1.2586322810840838
+    - -0.023906163696375576
+    - 0.2672015616889118
+  - !!python/tuple
+    - 0.04666883668411464
+    - 0.5605609555826064
+    - -0.2581280265629718
+  - !!python/tuple
+    - 1.2210020478918608
+    - -0.393203480910381
+    - -0.07753839896164381
+  - !!python/tuple
+    - -1.1823227404845902
+    - -0.25156620114394906
+    - 1.332555469543582
+  - !!python/tuple
+    - -1.5056864468032174
+    - -0.9531226883963032
+    - -0.25066560426480194
+  - !!python/tuple
+    - -2.0927573731290074
+    - 0.6655973470750921
+    - 0.13206243006643167
+  - !!python/tuple
+    - 0.2580877250535657
+    - 1.5022085738718503
+    - 0.2551417161969452
+  - !!python/tuple
+    - -0.06360653515459037
+    - 0.808105386245578
+    - -1.3170806905103434
+  - !!python/tuple
+    - 1.0456880259067831
+    - -1.3315047764510255
+    - -0.6080690629987441
+  - !!python/tuple
+    - 1.3679397251420937
+    - -0.6345746017399848
+    - 0.977333596988847
+  - !!python/tuple
+    - 2.150469779944395
+    - 0.03494593525664683
+    - -0.4546407570172308
+  isotopes: &id001 !!python/tuple
+  - 12
+  - 12
+  - 12
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  symbols: &id002 !!python/tuple
+  - C
+  - C
+  - C
+  - H
+  - H
+  - H
+  - H
+  - H
+  - H
+  - H
+  - H
+scan_coords:
+- coords: &id003 !!python/tuple
+  - !!python/tuple
+    - -1.2586322810840838
+    - -0.023906163696375576
+    - 0.2672015616889118
+  - !!python/tuple
+    - 0.04666883668411464
+    - 0.5605609555826064
+    - -0.2581280265629718
+  - !!python/tuple
+    - 1.2210020478918608
+    - -0.393203480910381
+    - -0.07753839896164381
+  - !!python/tuple
+    - -1.1823227404845902
+    - -0.25156620114394906
+    - 1.332555469543582
+  - !!python/tuple
+    - -1.5056864468032174
+    - -0.9531226883963032
+    - -0.25066560426480194
+  - !!python/tuple
+    - -2.0927573731290074
+    - 0.6655973470750921
+    - 0.13206243006643167
+  - !!python/tuple
+    - 0.2580877250535657
+    - 1.5022085738718503
+    - 0.2551417161969452
+  - !!python/tuple
+    - -0.06360653515459037
+    - 0.808105386245578
+    - -1.3170806905103434
+  - !!python/tuple
+    - 1.0456880259067831
+    - -1.3315047764510255
+    - -0.6080690629987441
+  - !!python/tuple
+    - 1.3679397251420937
+    - -0.6345746017399848
+    - 0.977333596988847
+  - !!python/tuple
+    - 2.150469779944395
+    - 0.03494593525664683
+    - -0.4546407570172308
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2586987226728201
+    - -0.026286753595555393
+    - 0.26829679497457354
+  - !!python/tuple
+    - 0.047904183687811096
+    - 0.5560752024443025
+    - -0.2582993454030624
+  - !!python/tuple
+    - 1.1802889622287989
+    - -0.4634285436009353
+    - -0.25833587846117406
+  - !!python/tuple
+    - -1.18509812918689
+    - -0.25378619142302183
+    - 1.3335843681145414
+  - !!python/tuple
+    - -1.516697275524976
+    - -0.9488350787159515
+    - -0.2555235087127864
+  - !!python/tuple
+    - -2.087197706822927
+    - 0.6721103527915662
+    - 0.14169885562947032
+  - !!python/tuple
+    - 0.3310928241487357
+    - 1.4239620539790698
+    - 0.34245547657512837
+  - !!python/tuple
+    - -0.10259658881577274
+    - 0.9257835264111589
+    - -1.2758759883643123
+  - !!python/tuple
+    - 0.9338928445188106
+    - -1.3170694975161308
+    - -0.8930758447201155
+  - !!python/tuple
+    - 1.3641157575610412
+    - -0.8443052579408814
+    - 0.7486189450955012
+  - !!python/tuple
+    - 2.111606190121397
+    - -0.031258957967222535
+    - -0.6262047545445651
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2594308930400713
+    - -0.028573114699513593
+    - 0.2691401425748924
+  - !!python/tuple
+    - 0.04849314823693057
+    - 0.5548416994558865
+    - -0.25747476144308884
+  - !!python/tuple
+    - 1.1278189456628351
+    - -0.5051231700333567
+    - -0.44119192986020744
+  - !!python/tuple
+    - -1.1896889946925489
+    - -0.2568824683003296
+    - 1.334264755771301
+  - !!python/tuple
+    - -1.5252927079090097
+    - -0.9448566241355618
+    - -0.26112013145689955
+  - !!python/tuple
+    - -2.084279704208172
+    - 0.6756553290605347
+    - 0.15001719029185073
+  - !!python/tuple
+    - 0.40273142940188505
+    - 1.3358411614716326
+    - 0.4194922654571545
+  - !!python/tuple
+    - -0.13346736149003652
+    - 1.04420910423895
+    - -1.2178136639598915
+  - !!python/tuple
+    - 0.8067322428005457
+    - -1.2628488615430742
+    - -1.1586427741283105
+  - !!python/tuple
+    - 1.343296726922214
+    - -1.0143572525529736
+    - 0.5007547526854619
+  - !!python/tuple
+    - 2.0598732935403268
+    - -0.07208382635327779
+    - -0.8061903646600018
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2599499870322364
+    - -0.03047773721145723
+    - 0.27101347896777533
+  - !!python/tuple
+    - 0.04800437857116315
+    - 0.5570600203834459
+    - -0.25669438283847024
+  - !!python/tuple
+    - 1.0641110851049946
+    - -0.5181326033171736
+    - -0.6236741597824627
+  - !!python/tuple
+    - -1.1930537817612001
+    - -0.2589996916153703
+    - 1.3360764298457442
+  - !!python/tuple
+    - -1.5288831172056219
+    - -0.9424673729194069
+    - -0.2645478607091315
+  - !!python/tuple
+    - -2.084789363099479
+    - 0.6748120257862711
+    - 0.15788843838029493
+  - !!python/tuple
+    - 0.472890337260685
+    - 1.2408058765226513
+    - 0.4814879387308073
+  - !!python/tuple
+    - -0.15776043426018352
+    - 1.1597596525179852
+    - -1.1450508694805925
+  - !!python/tuple
+    - 0.6676513102004955
+    - -1.1695736901430787
+    - -1.4048226890201456
+  - !!python/tuple
+    - 1.302868945416111
+    - -1.145868439608035
+    - 0.23793077934292106
+  - !!python/tuple
+    - 1.9963418559983541
+    - -0.08524606138292513
+    - -0.9887875514051119
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2621271926934245
+    - -0.030877691302792887
+    - 0.27305603054844574
+  - !!python/tuple
+    - 0.048718974215968935
+    - 0.556245438586203
+    - -0.2572320539097211
+  - !!python/tuple
+    - 0.9899800957318917
+    - -0.5105191453459195
+    - -0.8053515811735646
+  - !!python/tuple
+    - -1.198358508204036
+    - -0.25938346431782583
+    - 1.337975911977561
+  - !!python/tuple
+    - -1.534690307367372
+    - -0.9417391898745854
+    - -0.26232824189604176
+  - !!python/tuple
+    - -2.0867725621938384
+    - 0.6748181632090998
+    - 0.16126009399541788
+  - !!python/tuple
+    - 0.5466281882766804
+    - 1.1282990909807646
+    - 0.5284775677667618
+  - !!python/tuple
+    - -0.16938820091966164
+    - 1.268500747711132
+    - -1.056797844967323
+  - !!python/tuple
+    - 0.5231645792359142
+    - -1.0433111467897322
+    - -1.6360197965960817
+  - !!python/tuple
+    - 1.2391274749737864
+    - -1.2486264045917048
+    - -0.03948113893624236
+  - !!python/tuple
+    - 1.9236997328715038
+    - -0.0774960871615072
+    - -1.1666491910586312
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2637943989310478
+    - -0.03062209381600533
+    - 0.27423823728986096
+  - !!python/tuple
+    - 0.049529185222768994
+    - 0.5568110775847728
+    - -0.25783472700205196
+  - !!python/tuple
+    - 0.9058536481702254
+    - -0.47739768205920186
+    - -0.9802200149525594
+  - !!python/tuple
+    - -1.2025550969096412
+    - -0.2596939390202474
+    - 1.3386772943544538
+  - !!python/tuple
+    - -1.5367173399688294
+    - -0.9427310877580453
+    - -0.2584758669347002
+  - !!python/tuple
+    - -2.089999891432146
+    - 0.6724615950211844
+    - 0.16094247392663147
+  - !!python/tuple
+    - 0.6178638794870857
+    - 1.005664637499959
+    - 0.5591486731088734
+  - !!python/tuple
+    - -0.1691248939462798
+    - 1.3702545010357994
+    - -0.9534745516558355
+  - !!python/tuple
+    - 0.37124706353884174
+    - -0.8848078493228756
+    - -1.8404191110639223
+  - !!python/tuple
+    - 1.1546276581801584
+    - -1.3123934059376474
+    - -0.32130240165736335
+  - !!python/tuple
+    - 1.8414202497323904
+    - -0.04713012789340784
+    - -1.3399470567431335
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.266251083713357
+    - -0.02838387297072328
+    - 0.2758496870328585
+  - !!python/tuple
+    - 0.04992422187581176
+    - 0.5573321478328147
+    - -0.25904312757780806
+  - !!python/tuple
+    - 0.8141350932165988
+    - -0.4198418934906915
+    - -1.1458076880913075
+  - !!python/tuple
+    - -1.2065801775276668
+    - -0.2574498892727809
+    - 1.3401603936173945
+  - !!python/tuple
+    - -1.5349813955103435
+    - -0.9454247138523002
+    - -0.2508811700554482
+  - !!python/tuple
+    - -2.095652379464866
+    - 0.6692021625745772
+    - 0.15505102906582674
+  - !!python/tuple
+    - 0.6849069805321362
+    - 0.8717419822136889
+    - 0.5714378882918142
+  - !!python/tuple
+    - -0.1569893097462536
+    - 1.4615310174943508
+    - -0.8354439795887697
+  - !!python/tuple
+    - 0.21718934727229855
+    - -0.6978558348819615
+    - -2.016630049715504
+  - !!python/tuple
+    - 1.052799661560115
+    - -1.3374421328551758
+    - -0.6036198204382235
+  - !!python/tuple
+    - 1.750803003217571
+    - 0.009141130223136682
+    - -1.504374974218575
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2681142633053348
+    - -0.024942247454661417
+    - 0.276603397928147
+  - !!python/tuple
+    - 0.04989970927550457
+    - 0.5585151796659608
+    - -0.2599463025614986
+  - !!python/tuple
+    - 0.7160850764317175
+    - -0.3383971181101679
+    - -1.2977250994049305
+  - !!python/tuple
+    - -1.2091646132225993
+    - -0.25430562748715896
+    - 1.340602342768161
+  - !!python/tuple
+    - -1.5294810694318042
+    - -0.9486916461074423
+    - -0.24241618026848596
+  - !!python/tuple
+    - -2.1017422733235236
+    - 0.665091534049014
+    - 0.1453705404165389
+  - !!python/tuple
+    - 0.7442759785559264
+    - 0.7310791300487366
+    - 0.5645204898294897
+  - !!python/tuple
+    - -0.13240665884540345
+    - 1.5384649862731092
+    - -0.7053161066966871
+  - !!python/tuple
+    - 0.06266823454523748
+    - -0.48560011599686775
+    - -2.1600605075184007
+  - !!python/tuple
+    - 0.9351451809862832
+    - -1.3229429628819418
+    - -0.8792159417477918
+  - !!python/tuple
+    - 1.6535846253818887
+    - 0.08868046970906492
+    - -1.6565829072977334
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2692957045353812
+    - -0.021436138432638117
+    - 0.27260117427047625
+  - !!python/tuple
+    - 0.05306354229521057
+    - 0.5582941512425685
+    - -0.2574710055898314
+  - !!python/tuple
+    - 0.6162949164070901
+    - -0.23522651785722817
+    - -1.4314421990038406
+  - !!python/tuple
+    - -1.216119264489619
+    - -0.25684221997264317
+    - 1.3354567340516832
+  - !!python/tuple
+    - -1.522722774240497
+    - -0.9483232843568494
+    - -0.24565031993800895
+  - !!python/tuple
+    - -2.103801386622863
+    - 0.6648780636195208
+    - 0.12982543047695433
+  - !!python/tuple
+    - 0.7956481494375515
+    - 0.5813115134776556
+    - 0.5426216101278524
+  - !!python/tuple
+    - -0.08970747333732404
+    - 1.5973287869726076
+    - -0.5608088083075375
+  - !!python/tuple
+    - -0.09350856989716265
+    - -0.2593199909282127
+    - -2.2609566857863417
+  - !!python/tuple
+    - 0.8167052549310202
+    - -1.2683783424719253
+    - -1.140309737518675
+  - !!python/tuple
+    - 1.547758888601664
+    - 0.19616150318919356
+    - -1.800571199888391
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2692406372046001
+    - -0.017740844442885106
+    - 0.27229719725871854
+  - !!python/tuple
+    - 0.052438291798569125
+    - 0.559728122528813
+    - -0.2575695232705743
+  - !!python/tuple
+    - 0.5136299774994975
+    - -0.11079633626794018
+    - -1.5469353724930373
+  - !!python/tuple
+    - -1.2161303052462529
+    - -0.2536925425291077
+    - 1.3350188643339702
+  - !!python/tuple
+    - -1.513117329995429
+    - -0.9508341832147558
+    - -0.24020973570600232
+  - !!python/tuple
+    - -2.1070833440901877
+    - 0.6619207671760127
+    - 0.11811157889359991
+  - !!python/tuple
+    - 0.8341105273528278
+    - 0.4418526108141732
+    - 0.49592368477445614
+  - !!python/tuple
+    - -0.04589592845958261
+    - 1.6350072905456077
+    - -0.4187796352995399
+  - !!python/tuple
+    - -0.23731166209530768
+    - -0.005859260332573895
+    - -2.3330414227570855
+  - !!python/tuple
+    - 0.6766556074568094
+    - -1.1786585246798635
+    - -1.388696335301084
+  - !!python/tuple
+    - 1.4454094857763526
+    - 0.3205388477022135
+    - -1.9153809076208799
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.268250714770859
+    - -0.01515744700567932
+    - 0.2717297544990896
+  - !!python/tuple
+    - 0.05154075462846038
+    - 0.5609278505949242
+    - -0.2573636751847028
+  - !!python/tuple
+    - 0.41187481610477206
+    - 0.03069735248165294
+    - -1.6406005207007182
+  - !!python/tuple
+    - -1.214635017599737
+    - -0.25126058928478895
+    - 1.3345637887530253
+  - !!python/tuple
+    - -1.5045752569974105
+    - -0.952400451425947
+    - -0.237627488494633
+  - !!python/tuple
+    - -2.10788112957308
+    - 0.6605221553852771
+    - 0.10890190268814003
+  - !!python/tuple
+    - 0.861367615125745
+    - 0.3101805502989847
+    - 0.4316622448499713
+  - !!python/tuple
+    - 0.004012485103194978
+    - 1.651607673425421
+    - -0.27829489068723595
+  - !!python/tuple
+    - -0.37057115952230085
+    - 0.26209962757780003
+    - -2.3668644657765237
+  - !!python/tuple
+    - 0.5284522985147223
+    - -1.0544581277702707
+    - -1.6171779715235675
+  - !!python/tuple
+    - 1.3446728744025795
+    - 0.46112700281266306
+    - -2.007251547943558
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2664766131827017
+    - -0.013999064505580723
+    - 0.2707443296032158
+  - !!python/tuple
+    - 0.050394876210879805
+    - 0.5615786514974
+    - -0.2568393102426071
+  - !!python/tuple
+    - 0.3133551085348649
+    - 0.1863844291118879
+    - -1.7107496804158213
+  - !!python/tuple
+    - -1.2117318309644867
+    - -0.24980621778356757
+    - 1.333744529371172
+  - !!python/tuple
+    - -1.4982430259507014
+    - -0.9530030593609999
+    - -0.2379960462819364
+  - !!python/tuple
+    - -2.1062709444018486
+    - 0.6608138045595757
+    - 0.10324493718064354
+  - !!python/tuple
+    - 0.8779964612627105
+    - 0.18951737419962342
+    - 0.35208290543024967
+  - !!python/tuple
+    - 0.05815738903527969
+    - 1.647692310543825
+    - -0.14273682049813852
+  - !!python/tuple
+    - -0.4906256122188249
+    - 0.5388475017707424
+    - -2.3610364419564633
+  - !!python/tuple
+    - 0.374572398170619
+    - -0.8978641467305727
+    - -1.8217515059958074
+  - !!python/tuple
+    - 1.247999204754439
+    - 0.6149088981872435
+    - -2.0750054656637396
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2647428040079716
+    - -0.012871982654583973
+    - 0.27133431296785776
+  - !!python/tuple
+    - 0.048649118202685776
+    - 0.5621022962209963
+    - -0.25694087018342493
+  - !!python/tuple
+    - 0.2171770265603103
+    - 0.3500716156542896
+    - -1.7566620551070915
+  - !!python/tuple
+    - -1.2069949323545448
+    - -0.24563840401422102
+    - 1.334884878561882
+  - !!python/tuple
+    - -1.4994340618680988
+    - -0.9506985974643527
+    - -0.2383114613377175
+  - !!python/tuple
+    - -2.1021119766807534
+    - 0.6657844104196788
+    - 0.10533180282069407
+  - !!python/tuple
+    - 0.8853472206259332
+    - 0.0850003387571763
+    - 0.2595570748564699
+  - !!python/tuple
+    - 0.11351637477108925
+    - 1.6262274077018801
+    - -0.018498136177598965
+  - !!python/tuple
+    - -0.6000086034587812
+    - 0.8128917068308898
+    - -2.314563520711211
+  - !!python/tuple
+    - 0.21719889653759686
+    - -0.7149377318934317
+    - -1.9965298595404177
+  - !!python/tuple
+    - 1.1523974042807852
+    - 0.7764047205096956
+    - -2.1216645549357738
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2625226913628906
+    - -0.014798323161941867
+    - 0.2696505293327275
+  - !!python/tuple
+    - 0.04865971396088927
+    - 0.561046921445726
+    - -0.25617761345090506
+  - !!python/tuple
+    - 0.13110000960137733
+    - 0.5239578944892416
+    - -1.77726041449188
+  - !!python/tuple
+    - -1.2041867104530426
+    - -0.24730643470804278
+    - 1.3333973880677543
+  - !!python/tuple
+    - -1.5014970671465322
+    - -0.9483611932282654
+    - -0.24552838382240966
+  - !!python/tuple
+    - -2.09613161473815
+    - 0.6704079742951248
+    - 0.10815305197224699
+  - !!python/tuple
+    - 0.8849460206108006
+    - -0.00837048429093613
+    - 0.15756672434991226
+  - !!python/tuple
+    - 0.17348961789444245
+    - 1.5864323665644844
+    - 0.10016289750350814
+  - !!python/tuple
+    - -0.6884678305864277
+    - 1.0870755080827166
+    - -2.2292453030538963
+  - !!python/tuple
+    - 0.06457799990210987
+    - -0.5028751522607859
+    - -2.142208437738496
+  - !!python/tuple
+    - 1.0673245652292205
+    - 0.9491515095633802
+    - -2.1409968462998132
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.260281090988421
+    - -0.01820999200440415
+    - 0.2680204241802771
+  - !!python/tuple
+    - 0.04912147581415835
+    - 0.5596503526350632
+    - -0.25578403699636015
+  - !!python/tuple
+    - 0.05338015996100257
+    - 0.7023515896680055
+    - -1.7727210514209524
+  - !!python/tuple
+    - -1.2019015774760065
+    - -0.2504371782595652
+    - 1.3319737709283275
+  - !!python/tuple
+    - -1.5069817512824188
+    - -0.9455339879173067
+    - -0.2541507195228439
+  - !!python/tuple
+    - -2.089024228476852
+    - 0.6754797225562642
+    - 0.11415504911173714
+  - !!python/tuple
+    - 0.8775268638237759
+    - -0.08610682735374238
+    - 0.04701216554641426
+  - !!python/tuple
+    - 0.23487689833726624
+    - 1.5315893276422723
+    - 0.20827255644115486
+  - !!python/tuple
+    - -0.7577490187090307
+    - 1.3530079915460427
+    - -2.1067467465878904
+  - !!python/tuple
+    - -0.08466042982379716
+    - -0.2681540899137728
+    - -2.2537713263977905
+  - !!python/tuple
+    - 0.9908589177552211
+    - 1.125506357948848
+    - -2.1355157198611763
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2583558190953499
+    - -0.022581262268633853
+    - 0.2666358973267384
+  - !!python/tuple
+    - 0.04971911185966381
+    - 0.5581568289545267
+    - -0.2558658257312861
+  - !!python/tuple
+    - -0.01471918712735949
+    - 0.882130702273665
+    - -1.743209840395598
+  - !!python/tuple
+    - -1.200252116474859
+    - -0.25449672367160303
+    - 1.33072384763015
+  - !!python/tuple
+    - -1.5148104539804688
+    - -0.9427222453969892
+    - -0.2626139566912383
+  - !!python/tuple
+    - -2.0819078073999404
+    - 0.6800506454180444
+    - 0.12231027803258872
+  - !!python/tuple
+    - 0.8630527142115045
+    - -0.14825273533055508
+    - -0.07074484174329265
+  - !!python/tuple
+    - 0.2977583106124556
+    - 1.462994815681801
+    - 0.30501299358191514
+  - !!python/tuple
+    - -0.8064263657944524
+    - 1.605314714900169
+    - -1.9499205900448293
+  - !!python/tuple
+    - -0.22788570362332652
+    - -0.014803346495461108
+    - -2.328677002633767
+  - !!python/tuple
+    - 0.9241587774880078
+    - 1.3023613446855258
+    - -2.105694293797641
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2558524940368863
+    - -0.030903449264605386
+    - 0.26424663953194616
+  - !!python/tuple
+    - 0.05039508428988773
+    - 0.5573323277688106
+    - -0.25565250602658113
+  - !!python/tuple
+    - -0.07161238151151761
+    - 1.0627399440777276
+    - -1.6878051415362614
+  - !!python/tuple
+    - -1.198265898328157
+    - -0.2640492410295947
+    - 1.3280339874007219
+  - !!python/tuple
+    - -1.5196336998151494
+    - -0.9444327569209874
+    - -0.27203170842252605
+  - !!python/tuple
+    - -2.0766581788404093
+    - 0.6773768256821295
+    - 0.13001317767566856
+  - !!python/tuple
+    - 0.8426308234308125
+    - -0.19304599344689025
+    - -0.19405204651696123
+  - !!python/tuple
+    - 0.36030225582577535
+    - 1.381767169376164
+    - 0.3917836873350838
+  - !!python/tuple
+    - -0.8281271487771926
+    - 1.846900477586687
+    - -1.7591627616295749
+  - !!python/tuple
+    - -0.36866098715176465
+    - 0.2572306356893399
+    - -2.3628907975019966
+  - !!python/tuple
+    - 0.870877938926303
+    - 1.4727635864671351
+    - -2.0526495200440613
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.255326181529356
+    - -0.03529884363745777
+    - 0.2639929136117423
+  - !!python/tuple
+    - 0.05083711311550116
+    - 0.5562237444874254
+    - -0.2566328917643766
+  - !!python/tuple
+    - -0.11766321822551815
+    - 1.235249254179374
+    - -1.6103155254676733
+  - !!python/tuple
+    - -1.1979343532751312
+    - -0.2681941991557321
+    - 1.327730763326736
+  - !!python/tuple
+    - -1.5291542577755264
+    - -0.942734006181289
+    - -0.27653955269234615
+  - !!python/tuple
+    - -2.0727291003297466
+    - 0.6792078130775491
+    - 0.1397995818219575
+  - !!python/tuple
+    - 0.8120540137897889
+    - -0.22499649367754826
+    - -0.32240096141946306
+  - !!python/tuple
+    - 0.4278133199301832
+    - 1.2882429984764545
+    - 0.46232908276692486
+  - !!python/tuple
+    - -0.8352709313859599
+    - 2.0554152969794766
+    - -1.5438950535596057
+  - !!python/tuple
+    - -0.4902101018961587
+    - 0.5324555266869239
+    - -2.358914746477498
+  - !!python/tuple
+    - 0.8250302984472488
+    - 1.6433481059739306
+    - -1.9769378738172576
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2556326401998381
+    - -0.03881313825542578
+    - 0.2643417206359621
+  - !!python/tuple
+    - 0.05117307501980113
+    - 0.5557270296339066
+    - -0.2577647880563233
+  - !!python/tuple
+    - -0.15083939936821839
+    - 1.3995370553945288
+    - -1.5105787326012272
+  - !!python/tuple
+    - -1.1986790017121254
+    - -0.2716849724616337
+    - 1.3279134119861247
+  - !!python/tuple
+    - -1.5372735610968
+    - -0.941964018695862
+    - -0.27826749457917244
+  - !!python/tuple
+    - -2.0711915045525573
+    - 0.6792601920258939
+    - 0.14792089865013036
+  - !!python/tuple
+    - 0.7721117050805079
+    - -0.24120347770179387
+    - -0.4540199979734455
+  - !!python/tuple
+    - 0.49766716394195537
+    - 1.1831004009827124
+    - 0.5177961165139436
+  - !!python/tuple
+    - -0.821341246705158
+    - 2.2364430242874946
+    - -1.3062791396962736
+  - !!python/tuple
+    - -0.5964775341214125
+    - 0.8103416406575629
+    - -2.3152110407124895
+  - !!python/tuple
+    - 0.7916426775556067
+    - 1.8065858162308497
+    - -1.879000302195247
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2574914569511266
+    - -0.038999375458749895
+    - 0.26543463723293403
+  - !!python/tuple
+    - 0.051459605764463005
+    - 0.5569901998369893
+    - -0.25859524182284577
+  - !!python/tuple
+    - -0.16998505240229114
+    - 1.5518769311331313
+    - -1.3920971747805986
+  - !!python/tuple
+    - -1.2029194153867266
+    - -0.27070049365745535
+    - 1.329350331664597
+  - !!python/tuple
+    - -1.5444067797125824
+    - -0.9405241540608021
+    - -0.27644029232241085
+  - !!python/tuple
+    - -2.0716700600029925
+    - 0.6810568316615797
+    - 0.15180001131970783
+  - !!python/tuple
+    - 0.722911464265402
+    - -0.24008365730452189
+    - -0.5850320681733826
+  - !!python/tuple
+    - 0.5677084298474384
+    - 1.0698207848750227
+    - 0.5566773257588873
+  - !!python/tuple
+    - -0.7858769853779745
+    - 2.387311665080063
+    - -1.0539250434105107
+  - !!python/tuple
+    - -0.684871344319508
+    - 1.083155373822324
+    - -2.2339218772996414
+  - !!python/tuple
+    - 0.7724633947123507
+    - 1.9574256543219686
+    - -1.7624549519309485
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2594286791963627
+    - -0.03978470431081407
+    - 0.2665400070776594
+  - !!python/tuple
+    - 0.05187919076747472
+    - 0.5583171549073638
+    - -0.25866605747995264
+  - !!python/tuple
+    - -0.17545816070827086
+    - 1.6914168421039966
+    - -1.2530195348513
+  - !!python/tuple
+    - -1.2059454764070714
+    - -0.27187227998231384
+    - 1.3302863061824595
+  - !!python/tuple
+    - -1.545226100471918
+    - -0.9435525123585949
+    - -0.27158951817535193
+  - !!python/tuple
+    - -2.0762014666772663
+    - 0.6767155576910813
+    - 0.1512322032918047
+  - !!python/tuple
+    - 0.6636734993104634
+    - -0.22144363894209818
+    - -0.71693550389377
+  - !!python/tuple
+    - 0.6377259152100695
+    - 0.9445254623336373
+    - 0.5786829843151106
+  - !!python/tuple
+    - -0.7291162506089435
+    - 2.5074424729528144
+    - -0.7847540845202226
+  - !!python/tuple
+    - -0.7565163388399042
+    - 1.3501201244201224
+    - -2.112756388961289
+  - !!python/tuple
+    - 0.7664275782217096
+    - 2.095318518959264
+    - -1.6265585452484295
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2616541902796747
+    - -0.0389053609393318
+    - 0.26790820036922497
+  - !!python/tuple
+    - 0.05186489016466682
+    - 0.559790327234603
+    - -0.2582559051930134
+  - !!python/tuple
+    - -0.16655435143841574
+    - 1.8136667114820162
+    - -1.0977702363848933
+  - !!python/tuple
+    - -1.2085626575911639
+    - -0.27133290328268134
+    - 1.3314143745509994
+  - !!python/tuple
+    - -1.5426202780333258
+    - -0.9477123924171715
+    - -0.26388342464820946
+  - !!python/tuple
+    - -2.082333803281248
+    - 0.6715639993050618
+    - 0.1472174647345387
+  - !!python/tuple
+    - 0.5948364129309448
+    - -0.184068322690048
+    - -0.8445434822581495
+  - !!python/tuple
+    - 0.7038874786333281
+    - 0.8112868294607801
+    - 0.5809789116317965
+  - !!python/tuple
+    - -0.6540760388479906
+    - 2.5920094683115615
+    - -0.5075056434949808
+  - !!python/tuple
+    - -0.8070073726248637
+    - 1.6031221781282858
+    - -1.9570624816112483
+  - !!python/tuple
+    - 0.7747997966507193
+    - 2.2169140831765155
+    - -1.473587955403239
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2638678805773862
+    - -0.0365770722491414
+    - 0.2696286655589508
+  - !!python/tuple
+    - 0.05159236457132359
+    - 0.5611151016752223
+    - -0.2574705067591429
+  - !!python/tuple
+    - -0.1437027686433467
+    - 1.9159507493933934
+    - -0.929365603045299
+  - !!python/tuple
+    - -1.2104863713576441
+    - -0.2693666489054122
+    - 1.333062891368935
+  - !!python/tuple
+    - -1.5367946391259357
+    - -0.9525221070684777
+    - -0.254166328330969
+  - !!python/tuple
+    - -2.0891958045609025
+    - 0.666302623777131
+    - 0.1399636472334184
+  - !!python/tuple
+    - 0.5180507594504579
+    - -0.1277823747480183
+    - -0.9644606752991977
+  - !!python/tuple
+    - 0.7635342866785249
+    - 0.6728525510743975
+    - 0.5628009246579793
+  - !!python/tuple
+    - -0.5620124093541923
+    - 2.6398205855698373
+    - -0.22697816417560665
+  - !!python/tuple
+    - -0.8351934301988848
+    - 1.8370766785872374
+    - -1.7708951575403744
+  - !!python/tuple
+    - 0.7972965743561672
+    - 2.319169871403739
+    - -1.3061146661369198
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.264727711405182
+    - -0.03491118471473368
+    - 0.2733984256936037
+  - !!python/tuple
+    - 0.04986283556962586
+    - 0.5602326835691936
+    - -0.2589021007822061
+  - !!python/tuple
+    - -0.10569059374146521
+    - 1.9950446061996885
+    - -0.7512729637527021
+  - !!python/tuple
+    - -1.205114178908602
+    - -0.269601777816383
+    - 1.3362080612702683
+  - !!python/tuple
+    - -1.5323081350952268
+    - -0.9572354284011021
+    - -0.24236175464110934
+  - !!python/tuple
+    - -2.094238651365141
+    - 0.6615556606797147
+    - 0.13952251452010792
+  - !!python/tuple
+    - 0.4311593533055293
+    - -0.05451576602981329
+    - -1.0765800765220885
+  - !!python/tuple
+    - 0.8152835912150888
+    - 0.5287365879312457
+    - 0.5188439503089959
+  - !!python/tuple
+    - -0.46290231936745657
+    - 2.6454248624654744
+    - 0.04989897005659557
+  - !!python/tuple
+    - -0.8300233468488905
+    - 2.049348353952297
+    - -1.5665564848571047
+  - !!python/tuple
+    - 0.8395018824397762
+    - 2.400568332529673
+    - -1.114951777855769
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2654437429454273
+    - -0.03108751035958361
+    - 0.27439075185215095
+  - !!python/tuple
+    - 0.049319510677903265
+    - 0.5607343940925016
+    - -0.2576078963556867
+  - !!python/tuple
+    - -0.05591085458512081
+    - 2.0500889185353657
+    - -0.5673471167392728
+  - !!python/tuple
+    - -1.2050983458342552
+    - -0.2657029200986182
+    - 1.3374061937704902
+  - !!python/tuple
+    - -1.52372362794203
+    - -0.9603543419431313
+    - -0.2342761289805324
+  - !!python/tuple
+    - -2.097860779039694
+    - 0.6593550063085462
+    - 0.12971279591167784
+  - !!python/tuple
+    - 0.3476657540039202
+    - 0.03604747080667046
+    - -1.1676599467213442
+  - !!python/tuple
+    - 0.8536901453556208
+    - 0.39250955490304307
+    - 0.4609747121941825
+  - !!python/tuple
+    - -0.3404637227163582
+    - 2.6163662392661475
+    - 0.32217322192452175
+  - !!python/tuple
+    - -0.8151836225744856
+    - 2.2324674504101942
+    - -1.3303730071608175
+  - !!python/tuple
+    - 0.8896914026290444
+    - 2.4538903147381816
+    - -0.9316879145180147
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2650653095373272
+    - -0.02772881284277865
+    - 0.2741846607623576
+  - !!python/tuple
+    - 0.048984750927344306
+    - 0.5604488210713165
+    - -0.2564476255251798
+  - !!python/tuple
+    - 0.0048869746834147125
+    - 2.07938742685375
+    - -0.38142687953350013
+  - !!python/tuple
+    - -1.2034578571800951
+    - -0.2615420548416411
+    - 1.337610918241912
+  - !!python/tuple
+    - -1.5170191243170474
+    - -0.9616127803137294
+    - -0.22996966316129774
+  - !!python/tuple
+    - -2.0983515483496897
+    - 0.6599108815993268
+    - 0.12189061759715632
+  - !!python/tuple
+    - 0.2674367015029759
+    - 0.13883757567148916
+    - -1.240239232617654
+  - !!python/tuple
+    - 0.8793765913659753
+    - 0.26446428441784336
+    - 0.3876825226092509
+  - !!python/tuple
+    - -0.2058820070410256
+    - 2.547806599323842
+    - 0.5825821631673055
+  - !!python/tuple
+    - -0.781204701345691
+    - 2.3847935812228043
+    - -1.0746547308787466
+  - !!python/tuple
+    - 0.9501601642967366
+    - 2.4819073542772307
+    - -0.7476657814261314
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.264581787021358
+    - -0.025076597567551328
+    - 0.27341483925685667
+  - !!python/tuple
+    - 0.04672443959236883
+    - 0.5624952328864101
+    - -0.2551932589493507
+  - !!python/tuple
+    - 0.07289216438079442
+    - 2.0856252190128117
+    - -0.19884218820839702
+  - !!python/tuple
+    - -1.2009760078325862
+    - -0.25692219502807956
+    - 1.3374548893514748
+  - !!python/tuple
+    - -1.5092805522589003
+    - -0.9623447011051114
+    - -0.22844519851871228
+  - !!python/tuple
+    - -2.100014955653359
+    - 0.6587903272022702
+    - 0.11639776246150955
+  - !!python/tuple
+    - 0.19149952741183007
+    - 0.2531167989942793
+    - -1.293140163337696
+  - !!python/tuple
+    - 0.89100450706365
+    - 0.15181884271668963
+    - 0.3022877098296462
+  - !!python/tuple
+    - -0.06435935900323929
+    - 2.4455060193622766
+    - 0.823340460331423
+  - !!python/tuple
+    - -0.7314525889890995
+    - 2.5055973067981383
+    - -0.8056571071742044
+  - !!python/tuple
+    - 1.0172641346466829
+    - 2.486841587133223
+    - -0.5689571300033656
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.262568733272681
+    - -0.02397777138935315
+    - 0.27199581782130033
+  - !!python/tuple
+    - 0.04756585723953576
+    - 0.5592107514985408
+    - -0.2554171725996792
+  - !!python/tuple
+    - 0.15538348935108698
+    - 2.0610516371185548
+    - -0.019495583191192354
+  - !!python/tuple
+    - -1.196558135188184
+    - -0.25541504519742025
+    - 1.336356737673425
+  - !!python/tuple
+    - -1.5098653109172469
+    - -0.9594715659278
+    - -0.23208989566495827
+  - !!python/tuple
+    - -2.094540975715234
+    - 0.6648225159955194
+    - 0.11707710162838583
+  - !!python/tuple
+    - 0.1220964239455323
+    - 0.3694543917045233
+    - -1.3292111518953391
+  - !!python/tuple
+    - 0.8947065991898422
+    - 0.04421308066890078
+    - 0.20284335315817148
+  - !!python/tuple
+    - 0.08826262937055707
+    - 2.2991837471934553
+    - 1.0444333192186457
+  - !!python/tuple
+    - -0.6556402433473788
+    - 2.5882393527832996
+    - -0.5253914924577188
+  - !!python/tuple
+    - 1.099384495691664
+    - 2.4614897126773103
+    - -0.39119422478135935
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2610126073462602
+    - -0.024137355096424496
+    - 0.2709916029095804
+  - !!python/tuple
+    - 0.04590685953010763
+    - 0.5609187750457216
+    - -0.25661858788660546
+  - !!python/tuple
+    - 0.2380834699078042
+    - 2.0176373302643316
+    - 0.14749585968057569
+  - !!python/tuple
+    - -1.1901509248075202
+    - -0.2530868725073267
+    - 1.3358923037352486
+  - !!python/tuple
+    - -1.5113874508812741
+    - -0.9569524661013362
+    - -0.23663570627136915
+  - !!python/tuple
+    - -2.0920177724304523
+    - 0.6679981216888952
+    - 0.12348465240539738
+  - !!python/tuple
+    - 0.05957804115724337
+    - 0.49221183833192916
+    - -1.3474514312010264
+  - !!python/tuple
+    - 0.8877518514463972
+    - -0.03939389022467631
+    - 0.09638792518012589
+  - !!python/tuple
+    - 0.23612797463371393
+    - 2.127901251743076
+    - 1.234169864672667
+  - !!python/tuple
+    - -0.5692888312466735
+    - 2.637490829412
+    - -0.2473610837611505
+  - !!python/tuple
+    - 1.1811943316877591
+    - 2.4183618344533544
+    - -0.22592101187966074
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.259176843785881
+    - -0.02492557105828067
+    - 0.269431151299137
+  - !!python/tuple
+    - 0.046020035272051174
+    - 0.5600478244372502
+    - -0.2579227902404606
+  - !!python/tuple
+    - 0.3301517982963559
+    - 1.947513069604829
+    - 0.30414814784181643
+  - !!python/tuple
+    - -1.1847369633472187
+    - -0.2522300944160669
+    - 1.3346974299922385
+  - !!python/tuple
+    - -1.5168244474596055
+    - -0.9529110763047679
+    - -0.2430956751595449
+  - !!python/tuple
+    - -2.086803999078886
+    - 0.6735954666365347
+    - 0.13124091499161156
+  - !!python/tuple
+    - 0.004789532128380867
+    - 0.6162535023452658
+    - -1.3487693544844532
+  - !!python/tuple
+    - 0.8729767985245531
+    - -0.113110383897559
+    - -0.018553267354659432
+  - !!python/tuple
+    - 0.3890079422875442
+    - 1.9237559053321762
+    - 1.3944676415060873
+  - !!python/tuple
+    - -0.4638986965403006
+    - 2.646145774525911
+    - 0.032671624116151744
+  - !!python/tuple
+    - 1.2718340180093126
+    - 2.349426655827199
+    - -0.07155422488265413
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2574051313330008
+    - -0.025654688886499043
+    - 0.2677147107534066
+  - !!python/tuple
+    - 0.047109623544074365
+    - 0.5586830419133172
+    - -0.25981936628036884
+  - !!python/tuple
+    - 0.4263363758538521
+    - 1.8545936991882237
+    - 0.4460243197924055
+  - !!python/tuple
+    - -1.179650873962854
+    - -0.2507149243829446
+    - 1.333548227897399
+  - !!python/tuple
+    - -1.5251517947790714
+    - -0.9478502278212627
+    - -0.24936204444646914
+  - !!python/tuple
+    - -2.08070343599016
+    - 0.680332772219846
+    - 0.13948256947057133
+  - !!python/tuple
+    - -0.04128859572079454
+    - 0.7405236692740969
+    - -1.3340986717820273
+  - !!python/tuple
+    - 0.8506744119706439
+    - -0.1724375110384664
+    - -0.13885317466259312
+  - !!python/tuple
+    - 0.541264817196863
+    - 1.6943234063696202
+    - 1.5201898508622456
+  - !!python/tuple
+    - -0.3465400427003879
+    - 2.613605808837022
+    - 0.3077823232145135
+  - !!python/tuple
+    - 1.3646706183765307
+    - 2.261000254106939
+    - 0.0669206458069117
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2569531003881966
+    - -0.026678352172938975
+    - 0.2657072999822503
+  - !!python/tuple
+    - 0.04860890326755787
+    - 0.5576301335398754
+    - -0.2604239664994222
+  - !!python/tuple
+    - 0.5260564607801056
+    - 1.7418747096745493
+    - 0.5705630216114065
+  - !!python/tuple
+    - -1.1798419411091001
+    - -0.24976093783520445
+    - 1.3320643119386135
+  - !!python/tuple
+    - -1.5339031962782057
+    - -0.9429261119354772
+    - -0.2561182059135824
+  - !!python/tuple
+    - -2.076291942077547
+    - 0.68573833494335
+    - 0.14671268133810847
+  - !!python/tuple
+    - -0.07799043262422183
+    - 0.8628350719461911
+    - -1.302136410839797
+  - !!python/tuple
+    - 0.8204896066610634
+    - -0.2164608580342351
+    - -0.26148284343933575
+  - !!python/tuple
+    - 0.6947315894221274
+    - 1.444762276298464
+    - 1.607659979960053
+  - !!python/tuple
+    - -0.21819096058484708
+    - 2.5411978435170868
+    - 0.5744332537140632
+  - !!python/tuple
+    - 1.4583649122410511
+    - 2.1560524250490967
+    - 0.1851190354532019
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.258367615510036
+    - -0.029742631619641937
+    - 0.2619684027682646
+  - !!python/tuple
+    - 0.05052473037341509
+    - 0.5554457582568657
+    - -0.25876612034592494
+  - !!python/tuple
+    - 0.6284866726777357
+    - 1.6080462897459498
+    - 0.6791339083531387
+  - !!python/tuple
+    - -1.1857384493201304
+    - -0.25382444081631617
+    - 1.3283747194954374
+  - !!python/tuple
+    - -1.5409450329889904
+    - -0.9399527391091063
+    - -0.26694418674042847
+  - !!python/tuple
+    - -2.0746319232762844
+    - 0.6874247320612291
+    - 0.14968914141180356
+  - !!python/tuple
+    - -0.10543246810757284
+    - 0.9837695041965929
+    - -1.2516854615290371
+  - !!python/tuple
+    - 0.7827691411114833
+    - -0.2465141041154578
+    - -0.38492453869757837
+  - !!python/tuple
+    - 0.8428905763043011
+    - 1.175874801566587
+    - 1.6585020771570107
+  - !!python/tuple
+    - -0.07562146826435917
+    - 2.4294950904899952
+    - 0.8298442665344223
+  - !!python/tuple
+    - 1.5550330018630567
+    - 2.03070059242179
+    - 0.2885924858859891
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.259434535914066
+    - -0.031774907732554716
+    - 0.2615782990939364
+  - !!python/tuple
+    - 0.05095629133733544
+    - 0.5562845391985225
+    - -0.25923249032109325
+  - !!python/tuple
+    - 0.7283820484143321
+    - 1.4618302892894965
+    - 0.7620331233530749
+  - !!python/tuple
+    - -1.1880100318050537
+    - -0.2569167410378776
+    - 1.3277419788062008
+  - !!python/tuple
+    - -1.546155091759426
+    - -0.9385437238440607
+    - -0.27004697258720983
+  - !!python/tuple
+    - -2.076016181482211
+    - 0.6856568910657346
+    - 0.1556514593462727
+  - !!python/tuple
+    - -0.13021594923316912
+    - 1.1044613927406546
+    - -1.1864815851348935
+  - !!python/tuple
+    - 0.7372440339182692
+    - -0.25480638033144176
+    - -0.5161608215179317
+  - !!python/tuple
+    - 0.9699777437583419
+    - 0.9047277567437116
+    - 1.6691579919725255
+  - !!python/tuple
+    - 0.0761121423539471
+    - 2.289791311600174
+    - 1.048767742982737
+  - !!python/tuple
+    - 1.6541297534087336
+    - 1.8871150187165526
+    - 0.37272115423271956
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2617134361721978
+    - -0.0320229525976696
+    - 0.262897075530221
+  - !!python/tuple
+    - 0.049901287374796315
+    - 0.5587589319372627
+    - -0.2599557112536226
+  - !!python/tuple
+    - 0.8256722243802551
+    - 1.3067373260593322
+    - 0.8180753884829388
+  - !!python/tuple
+    - -1.189293814823807
+    - -0.25616129598973214
+    - 1.3290532117235756
+  - !!python/tuple
+    - -1.551128290785078
+    - -0.9383488119017774
+    - -0.26777752484787193
+  - !!python/tuple
+    - -2.080220985327441
+    - 0.6836034524611074
+    - 0.16114040258598855
+  - !!python/tuple
+    - -0.14816673008120182
+    - 1.218925544824371
+    - -1.1069152150557677
+  - !!python/tuple
+    - 0.6827337261725609
+    - -0.24441988556644684
+    - -0.6458348774551939
+  - !!python/tuple
+    - 1.0853001419223538
+    - 0.6358191509909014
+    - 1.6390912367101171
+  - !!python/tuple
+    - 0.23324999829320747
+    - 2.123845634995721
+    - 1.2362668297516242
+  - !!python/tuple
+    - 1.7503954541066242
+    - 1.7328233181675272
+    - 0.4265533546677139
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2642924054552598
+    - -0.03154367995540892
+    - 0.26310587901395993
+  - !!python/tuple
+    - 0.05116241554015007
+    - 0.5590773033081068
+    - -0.26009926676818307
+  - !!python/tuple
+    - 0.9183409719611468
+    - 1.1362265148748965
+    - 0.8529926071963716
+  - !!python/tuple
+    - -1.1936380477871147
+    - -0.2557715461010884
+    - 1.3292452292080679
+  - !!python/tuple
+    - -1.5522129613503104
+    - -0.9406160273596039
+    - -0.2636042172069854
+  - !!python/tuple
+    - -2.085142359208353
+    - 0.6801477345350871
+    - 0.15854034046931173
+  - !!python/tuple
+    - -0.15375732692632577
+    - 1.3267411104686593
+    - -1.008931413516798
+  - !!python/tuple
+    - 0.6218081224002149
+    - -0.2171342251212138
+    - -0.7754402522117098
+  - !!python/tuple
+    - 1.1857794819590914
+    - 0.3601876290263845
+    - 1.5726131404198913
+  - !!python/tuple
+    - 0.38927588343388286
+    - 1.9219103460372742
+    - 1.3971115242293952
+  - !!python/tuple
+    - 1.8421517104986171
+    - 1.5655819156922677
+    - 0.4633188564454237
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2673486114175623
+    - -0.029737798306194954
+    - 0.2635576345124126
+  - !!python/tuple
+    - 0.051935777130457265
+    - 0.559290686169637
+    - -0.2595501999855471
+  - !!python/tuple
+    - 1.0043487834272185
+    - 0.9580604690855746
+    - 0.8624004945342121
+  - !!python/tuple
+    - -1.1986537534975767
+    - -0.2542414051508847
+    - 1.329623790119046
+  - !!python/tuple
+    - -1.5492557818894586
+    - -0.9443382446450842
+    - -0.25698329004664694
+  - !!python/tuple
+    - -2.092088262284192
+    - 0.6753066006735177
+    - 0.1510610120086319
+  - !!python/tuple
+    - -0.14934187987193132
+    - 1.423944276389485
+    - -0.8947959738771919
+  - !!python/tuple
+    - 0.553483422457406
+    - -0.17018159952513576
+    - -0.8992309584874566
+  - !!python/tuple
+    - 1.268007434890381
+    - 0.09037508719046822
+    - 1.4702801403078456
+  - !!python/tuple
+    - 0.5437907289243348
+    - 1.6955361055594707
+    - 1.5235214824581715
+  - !!python/tuple
+    - 1.9279602209741193
+    - 1.3890638341132024
+    - 0.47367993506947087
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2691691627141866
+    - -0.031072014396655842
+    - 0.262362605540056
+  - !!python/tuple
+    - 0.05231627822066339
+    - 0.5598470693587249
+    - -0.2575476125823711
+  - !!python/tuple
+    - 1.0807418059270257
+    - 0.7727253629329903
+    - 0.8479743715481408
+  - !!python/tuple
+    - -1.2030122469732438
+    - -0.2612652139303026
+    - 1.327301938628362
+  - !!python/tuple
+    - -1.5410119906259494
+    - -0.9508783361366836
+    - -0.25478116706911624
+  - !!python/tuple
+    - -2.0995566167061996
+    - 0.665027110166769
+    - 0.1413446410388081
+  - !!python/tuple
+    - -0.13578539859116787
+    - 1.5099401466587936
+    - -0.7611170792985098
+  - !!python/tuple
+    - 0.4806528059050748
+    - -0.0987334380446526
+    - -1.0158007488150804
+  - !!python/tuple
+    - 1.3213128555126639
+    - -0.17130049424022856
+    - 1.3410203859371865
+  - !!python/tuple
+    - 0.6969764145799572
+    - 1.4535577436217775
+    - 1.6106139993298705
+  - !!python/tuple
+    - 2.008805430631913
+    - 1.1949956818298593
+    - 0.45996020885927485
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2707827322175964
+    - -0.025116898546917187
+    - 0.26444768080363645
+  - !!python/tuple
+    - 0.051413073950797
+    - 0.5620743992521573
+    - -0.25798992228098905
+  - !!python/tuple
+    - 1.1451695808657985
+    - 0.5933886777702184
+    - 0.8041390081277527
+  - !!python/tuple
+    - -1.203687881162642
+    - -0.2539376793235793
+    - 1.32965845535559
+  - !!python/tuple
+    - -1.530445003328777
+    - -0.9545859429333508
+    - -0.24263376636236914
+  - !!python/tuple
+    - -2.1070095271990406
+    - 0.6606182625147634
+    - 0.12964894620274275
+  - !!python/tuple
+    - -0.11243384403849385
+    - 1.576878922235758
+    - -0.6262131412113637
+  - !!python/tuple
+    - 0.40130211089635603
+    - -0.013336178816997777
+    - -1.1172560588511604
+  - !!python/tuple
+    - 1.3580902905797765
+    - -0.41181416561519874
+    - 1.1740497483982182
+  - !!python/tuple
+    - 0.8386781529116917
+    - 1.2001193639546435
+    - 1.6586475151070321
+  - !!python/tuple
+    - 2.074696756609438
+    - 1.0097945230330465
+    - 0.41340104017785284
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2693576313881816
+    - -0.02532274495645584
+    - 0.26395439621219996
+  - !!python/tuple
+    - 0.050842679294156076
+    - 0.5629079463887461
+    - -0.25776588019523894
+  - !!python/tuple
+    - 1.1965511514148441
+    - 0.41188180247752054
+    - 0.7368860531197718
+  - !!python/tuple
+    - -1.1993240074311329
+    - -0.25789201674369716
+    - 1.3281840910920482
+  - !!python/tuple
+    - -1.516835756647908
+    - -0.9608737937222921
+    - -0.23944055195511657
+  - !!python/tuple
+    - -2.110756219734579
+    - 0.6518712226212664
+    - 0.12139247119468473
+  - !!python/tuple
+    - -0.08031126356616965
+    - 1.6241985233206448
+    - -0.4796387622818829
+  - !!python/tuple
+    - 0.32272344014796245
+    - 0.09205836059932489
+    - -1.2043346841666593
+  - !!python/tuple
+    - 1.3667375041410634
+    - -0.638957796357455
+    - 0.9812389040713041
+  - !!python/tuple
+    - 0.9691035681655877
+    - 0.9333450154771074
+    - 1.668676977117435
+  - !!python/tuple
+    - 2.1291687676053668
+    - 0.8182735384187575
+    - 0.3431087687747221
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.26818046819604
+    - -0.02216666888315449
+    - 0.26470475037649505
+  - !!python/tuple
+    - 0.050052336078165505
+    - 0.5629969151327162
+    - -0.25836476584865287
+  - !!python/tuple
+    - 1.2343866771388328
+    - 0.24012382030003881
+    - 0.6457409712011599
+  - !!python/tuple
+    - -1.1960117322458506
+    - -0.2538700931039025
+    - 1.3291338229204768
+  - !!python/tuple
+    - -1.5071787114186965
+    - -0.9633408627354568
+    - -0.23357425953477645
+  - !!python/tuple
+    - -2.112039116208713
+    - 0.6499947587864014
+    - 0.11357111193211188
+  - !!python/tuple
+    - -0.03747102513385333
+    - 1.6490438240040528
+    - -0.33892617361154714
+  - !!python/tuple
+    - 0.2451487412181349
+    - 0.2027087812558572
+    - -1.2703588844786164
+  - !!python/tuple
+    - 1.3625453163594496
+    - -0.839145366404447
+    - 0.7556806786710442
+  - !!python/tuple
+    - 1.0805074634812295
+    - 0.6564839341352988
+    - 1.6430822435496422
+  - !!python/tuple
+    - 2.1661282626471383
+    - 0.6476532088760889
+    - 0.251301849149635
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.266242430449481
+    - -0.02008137888445315
+    - 0.2651636166406973
+  - !!python/tuple
+    - 0.04906680134992209
+    - 0.5628621363318762
+    - -0.25868222104186983
+  - !!python/tuple
+    - 1.2583620771166366
+    - 0.07957266113105375
+    - 0.5334442632475251
+  - !!python/tuple
+    - -1.1918445200570398
+    - -0.2507955286566265
+    - 1.3297909179076413
+  - !!python/tuple
+    - -1.4998299236932087
+    - -0.9640902922363974
+    - -0.23138631102423013
+  - !!python/tuple
+    - -2.110958904438692
+    - 0.6501437509490136
+    - 0.10950878013089486
+  - !!python/tuple
+    - 0.01234001581570773
+    - 1.6536404635109085
+    - -0.20233719687262422
+  - !!python/tuple
+    - 0.17121686126481964
+    - 0.32051917152923864
+    - -1.3164200365415755
+  - !!python/tuple
+    - 1.33723850910599
+    - -1.0097365222755263
+    - 0.5075769545514753
+  - !!python/tuple
+    - 1.1754969629891339
+    - 0.3788365096180812
+    - 1.5799597627906659
+  - !!python/tuple
+    - 2.1888998115294838
+    - 0.4898430951361638
+    - 0.139223720261248
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2639786223087188
+    - -0.018027878925087913
+    - 0.2654784952578324
+  - !!python/tuple
+    - 0.04785914938793647
+    - 0.5643220172271027
+    - -0.2581513867050187
+  - !!python/tuple
+    - 1.2683858882313197
+    - -0.06333677888232846
+    - 0.4040356147175046
+  - !!python/tuple
+    - -1.1899193997099156
+    - -0.24759942894292816
+    - 1.330525608270331
+  - !!python/tuple
+    - -1.4967692023236743
+    - -0.9611354303152407
+    - -0.2337366590526
+  - !!python/tuple
+    - -2.1068654240580873
+    - 0.6544210285068188
+    - 0.10922751946302885
+  - !!python/tuple
+    - 0.06688616825748317
+    - 1.6417370541406109
+    - -0.07450579518996064
+  - !!python/tuple
+    - 0.10311968586089967
+    - 0.4412500822449483
+    - -1.3420704530074394
+  - !!python/tuple
+    - 1.2904981758585894
+    - -1.1440510106589505
+    - 0.2463969003261188
+  - !!python/tuple
+    - 1.2534248208105494
+    - 0.11118000761699914
+    - 1.4815269627124488
+  - !!python/tuple
+    - 2.1979232873691337
+    - 0.3493096150388201
+    - 0.009967582214499676
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2618577740467787
+    - -0.018958435314208058
+    - 0.265199084657193
+  - !!python/tuple
+    - 0.04716681960514609
+    - 0.5645094255219474
+    - -0.25749099464262465
+  - !!python/tuple
+    - 1.2655585395556137
+    - -0.1921944021666377
+    - 0.25697654751991894
+  - !!python/tuple
+    - -1.1861073979850378
+    - -0.2486417828394163
+    - 1.3301924794169298
+  - !!python/tuple
+    - -1.4952660077617592
+    - -0.9591703260499637
+    - -0.2395460211774329
+  - !!python/tuple
+    - -2.1031419711989914
+    - 0.6572135776427034
+    - 0.11323399956189731
+  - !!python/tuple
+    - 0.12626083970643007
+    - 1.6113416493697352
+    - 0.04767220779463248
+  - !!python/tuple
+    - 0.041017546139288236
+    - 0.5659709598765466
+    - -1.3500175437103243
+  - !!python/tuple
+    - 1.2236870284774364
+    - -1.2457101604079865
+    - -0.028725918542109683
+  - !!python/tuple
+    - 1.3140717061868221
+    - -0.14947985590363339
+    - 1.3468112402584946
+  - !!python/tuple
+    - 2.1939328877968074
+    - 0.22325551404253607
+    - -0.1369826991569815
+  isotopes: *id001
+  symbols: *id002
+- coords: !!python/tuple
+  - !!python/tuple
+    - -1.2598686864583883
+    - -0.020961997019708394
+    - 0.26507135879394544
+  - !!python/tuple
+    - 0.04680413642996734
+    - 0.5646343327782501
+    - -0.25672097724609283
+  - !!python/tuple
+    - 1.2494454717999341
+    - -0.3016228954424144
+    - 0.09636233494804346
+  - !!python/tuple
+    - -1.183486789757009
+    - -0.25097266781498884
+    - 1.3299704420998322
+  - !!python/tuple
+    - -1.4965280124716525
+    - -0.9559639509570372
+    - -0.24763224494960986
+  - !!python/tuple
+    - -2.09861325442495
+    - 0.6606528734372178
+    - 0.12092773180544213
+  - !!python/tuple
+    - 0.1892973914526296
+    - 1.5655389400381678
+    - 0.15925548153985897
+  - !!python/tuple
+    - -0.014060315906668156
+    - 0.6906156293450457
+    - -1.3405197514763416
+  - !!python/tuple
+    - 1.1386812428683335
+    - -1.3091652897035613
+    - -0.3107611155567355
+  - !!python/tuple
+    - 1.35530849790175
+    - -0.3946174485173543
+    - 1.179160199241403
+  - !!python/tuple
+    - 2.1769489128325974
+    - 0.11684513172213187
+    - -0.2962280861403898
+  isotopes: *id001
+  symbols: *id002
+- coords: *id003
+  isotopes: *id001
+  symbols: *id002
+schema_version: 2
+top:
+- 1
+- 2
+- 6
+- 7
+- 8
+- 9
+- 10
diff --git a/arkane/data/arc_yaml/CH3_freq_uma.yml b/arkane/data/arc_yaml/CH3_freq_uma.yml
new file mode 100644
index 00000000000..86b550e15ac
--- /dev/null
+++ b/arkane/data/arc_yaml/CH3_freq_uma.yml
@@ -0,0 +1,269 @@
+force_constants:
+- 0.2293311393364642
+- 1.2511657654129484
+- 1.251166161965859
+- 5.848443589668234
+- 7.250020167049637
+- 7.250023212854017
+freqs:
+- 561.2474384489253
+- 1388.1071346136007
+- 1388.107338399838
+- 3138.0855973627195
+- 3316.706855838608
+- 3316.707597842139
+hessian:
+- - 2.218711266303615
+  - 2.8303765828275255e-08
+  - 4.351923242600923e-09
+  - -0.18866877901536222
+  - -7.229493912204099e-09
+  - 8.841638019334112e-10
+  - -1.0150211209800246
+  - 0.4770949099615459
+  - 3.2323651672987663e-09
+  - -1.0150212611675697
+  - -0.47709512024286355
+  - -1.8257408954083953e-09
+- - 8.369290901624887e-08
+  - 2.2187105653658903
+  - -8.066971478970714e-09
+  - 1.933751994485844e-09
+  - -1.2904714927545724
+  - 4.636931424661307e-09
+  - 0.4770949800553185
+  - -0.4641196414463177
+  - 1.3913486417583735e-09
+  - -0.47709505014909104
+  - -0.4641197465869764
+  - 4.541812847222772e-09
+- - -2.686939485173038e-09
+  - -6.838051010398185e-09
+  - 0.10283845512841075
+  - 1.6598165651059395e-08
+  - 2.085645034240255e-09
+  - -0.03427954564471108
+  - 2.6065608509028705e-09
+  - 6.016907000028809e-09
+  - -0.034279458027495414
+  - -2.9969707633701947e-09
+  - 1.0552552201099535e-08
+  - -0.03427945145620424
+- - -0.18866876149191908
+  - 1.468721919407585e-09
+  - 2.663974011884618e-09
+  - 0.15766698683751698
+  - 5.405065534720482e-09
+  - -2.1817029896225668e-10
+  - 0.015500901564998589
+  - 0.08207939583729848
+  - -2.0553938004550364e-09
+  - 0.015500898279353002
+  - -0.08207941336074162
+  - 2.147254910249763e-09
+- - -2.9986150338113225e-09
+  - -1.2904713525670273
+  - 1.64143650955747e-09
+  - 6.237362487615098e-09
+  - 1.3393565719708598
+  - 1.5656592278539434e-10
+  - -0.012895174332740194
+  - -0.024442660081815202
+  - -1.2563089170661324e-09
+  - 0.012895173237524997
+  - -0.024442660081815202
+  - -5.738477727570493e-10
+- - 6.0628374243663475e-09
+  - -4.085215892386955e-09
+  - -0.03427956973944539
+  - -5.879115204776895e-09
+  - -6.995477044993356e-11
+  - 0.011426777701478968
+  - 2.5261823145525717e-10
+  - 4.501197774497048e-09
+  - 0.011426402042666789
+  - 9.071290793820927e-10
+  - 3.720377688442748e-09
+  - 0.01142639656659081
+- - -1.015021050886252
+  - 0.4770949450084322
+  - -2.7558353827989947e-09
+  - 0.015500901564998589
+  - -0.012895174332740194
+  - -2.2735640994172933e-09
+  - 1.0439347320568435
+  - -0.5116869927858376
+  - 7.635960463678983e-10
+  - -0.044414441452829696
+  - 0.047487291108702916
+  - -9.989902544567316e-10
+- - 0.4770949800553185
+  - -0.4641196414463177
+  - -4.593058753731949e-10
+  - 0.08207940459902005
+  - -0.024442653510524028
+  - -4.42081887910723e-09
+  - -0.5116871329733826
+  - 0.4530895802595879
+  - -3.4103461491259393e-09
+  - -0.047487299870424486
+  - 0.03547268184079789
+  - 1.5386746988201812e-09
+- - -1.929084611287506e-09
+  - 8.956464602417258e-09
+  - -0.03427945364663463
+  - -9.140187344246011e-09
+  - -1.1884539729281146e-09
+  - 0.011426383424008459
+  - -1.0104729258210287e-09
+  - -7.968957084604736e-09
+  - 0.011426651751731444
+  - -1.1827126046060096e-09
+  - -6.372868963683155e-09
+  - 0.011426416280464334
+- - -1.0150212611675697
+  - -0.4770949800553185
+  - -4.225614183993219e-09
+  - 0.015500910326720154
+  - 0.012895176523170586
+  - 1.6018292281240335e-09
+  - -0.044414441452829696
+  - -0.0474872954895637
+  - -1.9520499540161005e-09
+  - 1.043934802150616
+  - 0.5116872381140415
+  - 6.717348712932595e-10
+- - -0.47709508519597726
+  - -0.46411971154009013
+  - 6.8436577715402985e-09
+  - -0.08207941336074162
+  - -0.02444265570095442
+  - -3.904099777472375e-10
+  - 0.047487291108702916
+  - 0.035472679650367496
+  - 3.272554353874025e-09
+  - 0.5116872030671552
+  - 0.45308972044713297
+  - -5.500187767834129e-09
+- - -1.4468134584656296e-09
+  - 2.0209458516420574e-09
+  - -0.034279427361469925
+  - -1.5846052537175444e-09
+  - -8.095266012652615e-10
+  - 0.011426383424008459
+  - -1.8429648698148844e-09
+  - -2.537664953276913e-09
+  - 0.011426399852236396
+  - 3.2610716172298147e-09
+  - -7.923026138027896e-09
+  - 0.011426635323503506
+hessian_method: analytic
+modes:
+- - - -5.336181813399536e-10
+    - 1.844013724670874e-09
+    - -0.14384727368356123
+  - - -1.6950748366273965e-09
+    - 5.737818056072887e-09
+    - 0.5713458357571031
+  - - -4.007700192269693e-09
+    - -1.715873914773742e-08
+    - 0.571345735005007
+  - - 1.2061195676133995e-08
+    - -1.0551746402993637e-08
+    - 0.571345735005007
+- - - 0.030953008684532338
+    - 0.08714119672983488
+    - 2.839630873949293e-09
+  - - -0.27096550343841946
+    - 0.07061134734550369
+    - -1.1278707179039689e-08
+  - - -0.40982628998415394
+    - -0.682670867440476
+    - -1.1278705130006789e-08
+  - - 0.31196581394844836
+    - -0.4262866246689631
+    - -1.1278705110601787e-08
+- - - 0.08714121118098837
+    - -0.0309530057469899
+    - -7.424984018555035e-10
+  - - -0.7628421837590486
+    - -0.025081510682798697
+    - 2.9491236166181422e-09
+  - - -0.009559902949555645
+    - -0.16394222300132727
+    - 2.9491230125407827e-09
+  - - -0.26594423025057345
+    - 0.557849678155451
+    - 2.949123145748259e-09
+- - - 5.1399087014881946e-08
+    - 2.9371634615442283e-07
+    - -3.846073018111192e-10
+  - - -4.019387777452889e-09
+    - -0.5773527475898186
+    - 1.5276188575238686e-09
+  - - -0.49999916816882295
+    - 0.28867479720032396
+    - 1.5276185767248423e-09
+  - - 0.4999985597334149
+    - 0.2886744505610881
+    - 1.527618556232693e-09
+- - - 0.008448720183083654
+    - -0.09990209220898184
+    - 2.6327305812405756e-10
+  - - 0.0013310824494902282
+    - 0.8093380154359234
+    - -1.0456924086129632e-09
+  - - -0.4082731205143891
+    - 0.22074572263268308
+    - -1.0456922823485663e-09
+  - - 0.3062698375500002
+    - 0.1603170848699659
+    - -1.0456922505480167e-09
+- - - 0.09990207811447789
+    - 0.008448722448542584
+    - -9.5344832672782e-10
+  - - 0.01573944679160186
+    - -0.06844540097007455
+    - 3.7869938202804105e-09
+  - - -0.5728553274973974
+    - 0.34115649521519154
+    - 3.7869931332892805e-09
+  - - -0.6332847742872539
+    - -0.37338332175448685
+    - 3.7869931238609526e-09
+opt_xyz:
+  coords: !!python/tuple
+  - !!python/tuple
+    - -0.0
+    - 5.0e-08
+    - -0.0
+  - !!python/tuple
+    - -0.0
+    - 1.07745346
+    - -0.0
+  - !!python/tuple
+    - 0.93310198
+    - -0.53872675
+    - 0.0
+  - !!python/tuple
+    - -0.93310198
+    - -0.53872675
+    - 0.0
+  isotopes: !!python/tuple
+  - null
+  - null
+  - null
+  - null
+  symbols:
+  - C
+  - H
+  - H
+  - H
+reduced_masses:
+- 1.2356744957225634
+- 1.1020941010862004
+- 1.102094126797244
+- 1.008000000000979
+- 1.118600053331805
+- 1.1186000227670083
+schema_version: 2
diff --git a/arkane/data/arc_yaml/H2O_freq_uma.yml b/arkane/data/arc_yaml/H2O_freq_uma.yml
new file mode 100644
index 00000000000..ee782b91d53
--- /dev/null
+++ b/arkane/data/arc_yaml/H2O_freq_uma.yml
@@ -0,0 +1,146 @@
+force_constants:
+- 1.681037496426943
+- 8.991561117710436
+- 9.80446140374819
+freqs:
+- 1622.8806456626505
+- 3821.6458861947726
+- 3920.7853750367576
+hessian:
+- - 2.2054031011144793e-06
+  - -1.8372235014927796e-10
+  - -2.0209458516420574e-09
+  - -1.0979247571807348e-06
+  - 4.593058623172124e-09
+  - -4.593058623172124e-09
+  - -1.1023340946287962e-06
+  - 5.0523644332654065e-09
+  - -1.929084611287506e-09
+- - 5.195259828412309e-11
+  - 2.4412486202231656
+  - -1.2346141512240038e-07
+  - 2.0094632047577277e-11
+  - -1.2206243101115828
+  - 0.9372478046325761
+  - 9.186117507463898e-10
+  - -1.2206243101115828
+  - -0.9372475943512585
+- - -6.952742594621864e-09
+  - -5.2912036842992053e-08
+  - 1.6133388296796665
+  - 4.6583662145567e-09
+  - 0.7264155499761519
+  - -0.8066695550273784
+  - 3.9751487371790565e-09
+  - -0.7264154798823794
+  - -0.8066694148398332
+- - -1.0971898453238478e-06
+  - 1.2860564510449457e-09
+  - -1.8372235014927796e-10
+  - 1.421276080909721e-06
+  - -1.6994317062408648e-09
+  - 5.511670504478339e-10
+  - -3.255559924530166e-07
+  - -3.9500305934893884e-09
+  - 6.889588456997487e-10
+- - 4.4364855359163105e-09
+  - -1.2206243101115828
+  - 0.7264154097886069
+  - -3.401734161922695e-09
+  - 1.330307185561531
+  - -0.8318316072105915
+  - -1.9427202794526146e-09
+  - -0.10968277030928962
+  - 0.10541611856649054
+- - 3.459147322904442e-09
+  - 0.9372475943512585
+  - -0.8066693447460609
+  - -2.1214189486400286e-09
+  - -0.8318316773043639
+  - 0.7631655046348126
+  - -3.4476648473798834e-09
+  - -0.10541613608993367
+  - 0.04350409858203441
+- - -1.108213188944001e-06
+  - -1.1023341008956678e-09
+  - 2.2046682017913356e-09
+  - -3.2298390122385775e-07
+  - -2.893626916931259e-09
+  - 4.041891703284115e-09
+  - 1.4278901539284433e-06
+  - -1.1023341008956678e-09
+  - 1.2860564510449457e-09
+- - -4.488438423880046e-09
+  - -1.2206244502991277
+  - -0.7264152696010617
+  - 3.3816394380752404e-09
+  - -0.10968275278584648
+  - -0.10541613608993367
+  - 1.0248262160664656e-09
+  - 1.330307045373986
+  - 0.8318313969292738
+- - 3.493595271717421e-09
+  - -0.9372475943512585
+  - -0.8066694148398332
+  - -2.537664953276913e-09
+  - 0.10541611856649054
+  - 0.043504116105477546
+  - -5.282017729991524e-10
+  - 0.8318316072105915
+  - 0.7631653644472676
+hessian_method: analytic
+modes:
+- - - -7.72819960479696e-19
+    - -2.512646223737874e-09
+    - -0.07087943746873238
+  - - 8.017436283728623e-17
+    - 0.42553701677266353
+    - 0.5625000442435872
+  - - -6.790814602407724e-17
+    - -0.4255369768918831
+    - 0.5625000748657881
+- - - 4.1755965198854864e-19
+    - 5.420713789432629e-08
+    - 0.04962828729447997
+  - - -8.262889595739319e-17
+    - 0.5862163892331456
+    - -0.39385034846446854
+  - - 7.600137921913446e-17
+    - -0.5862172496101287
+    - -0.39385100909940524
+- - - -4.089198578037246e-18
+    - 0.07049513823508612
+    - -4.205837406679078e-08
+  - - 8.815894740500481e-17
+    - -0.5594507080862843
+    - 0.4295706173281188
+  - - -2.3255090212526718e-17
+    - -0.559449804436675
+    - -0.42956994977660434
+opt_xyz:
+  coords: !!python/tuple
+  - !!python/tuple
+    - 0.0
+    - 0.0
+    - 0.1121557
+  - !!python/tuple
+    - -0.0
+    - 0.76271987
+    - -0.47349385
+  - !!python/tuple
+    - -0.0
+    - -0.76271987
+    - -0.47349385
+  isotopes: !!python/tuple
+  - null
+  - null
+  - null
+  symbols:
+  - O
+  - H
+  - H
+reduced_masses:
+- 1.0833132047863558
+- 1.0449223367946978
+- 1.082498741641152
+schema_version: 2
diff --git a/arkane/data/arc_yaml/H2O_freq_uma_ev_hessian.out b/arkane/data/arc_yaml/H2O_freq_uma_ev_hessian.out
new file mode 100644
index 00000000000..ef48e5315fb
--- /dev/null
+++ b/arkane/data/arc_yaml/H2O_freq_uma_ev_hessian.out
@@ -0,0 +1,146 @@
+force_constants:
+- 1.6809958789822612
+- 8.991750141424617
+- 9.804724347938532
+freqs:
+- 1622.860036861635
+- 3821.6872367553538
+- 3920.83583296181
+hessian:
+- - 52.34270095825195
+  - 6.660839062533341e-07
+  - -10.905820846557617
+  - -4.258204460144043
+  - -3.144116078601655e-08
+  - 2.647361993789673
+  - -48.08449935913086
+  - -6.749498879798921e-07
+  - 8.258461952209473
+- - 1.1698455182340695e-06
+  - -0.00047857678146101534
+  - 1.094855406336137e-06
+  - -8.373893933821819e-07
+  - 0.00024718735949136317
+  - -1.3498217299456883e-07
+  - -3.299564070857741e-07
+  - 0.00023077952209860086
+  - -6.911586751812138e-07
+- - -10.905820846557617
+  - 5.297737857290485e-07
+  - 57.990604400634766
+  - -3.0897159576416016
+  - -5.135258902555506e-07
+  - -50.90849685668945
+  - 13.995539665222168
+  - -1.5015716448019134e-09
+  - -7.082123756408691
+- - -4.258204460144043
+  - -2.667225658115058e-07
+  - -3.0897159576416016
+  - 4.63610315322876
+  - 9.59150625590155e-08
+  - -1.79643976688385
+  - -0.3778989911079407
+  - 1.8614728958255e-07
+  - 4.886155605316162
+- - -7.499009768707765e-08
+  - 0.0002473273198120296
+  - -6.099194251873996e-07
+  - 1.8497556197871745e-07
+  - -0.00015251984586939216
+  - 2.9746070140390657e-07
+  - -8.030189491137207e-08
+  - -9.467749623581767e-05
+  - 3.5245344065515383e-07
+- - 2.647362470626831
+  - -2.81369068488857e-07
+  - -50.908485412597656
+  - -1.7964401245117188
+  - 3.297611215202778e-07
+  - 52.33126449584961
+  - -0.8509224653244019
+  - -6.33627550428173e-08
+  - -1.4227629899978638
+- - -48.08449172973633
+  - -3.9936131202011893e-07
+  - 13.995535850524902
+  - -0.3778991997241974
+  - -6.44641389158096e-08
+  - -0.8509219884872437
+  - 48.46239471435547
+  - 4.887635896011489e-07
+  - -13.144618034362793
+- - -1.094855406336137e-06
+  - 0.00023122945276554674
+  - -4.830611715078703e-07
+  - 6.52413802981755e-07
+  - -9.465749462833628e-05
+  - -1.5997886748664314e-07
+  - 4.099458408290957e-07
+  - -0.0001361020258627832
+  - 3.3870526294776937e-07
+- - 8.258458137512207
+  - -2.484046888184821e-07
+  - -7.082122325897217
+  - 4.88615608215332
+  - 1.8376478294612753e-07
+  - -1.4227629899978638
+  - -13.14461612701416
+  - 6.486432369001705e-08
+  - 8.50488567352295
+hessian_method: analytic
+modes:
+- - - -0.05605036225148609
+    - -1.0321075044024505e-09
+    - -0.04338545659562618
+  - - 0.705285257631109
+    - 9.242548462144512e-09
+    - 0.00780379903532377
+  - - 0.1843474265569132
+    - 7.139086775239507e-09
+    - 0.6808112010375169
+- - - -0.03924553921056583
+    - -7.22653480553637e-10
+    - -0.030376166303507566
+  - - -0.04737759412566988
+    - 4.285998715229871e-09
+    - 0.7046316328873977
+  - - 0.670283726893371
+    - 7.183974177259727e-09
+    - -0.2225003980760696
+- - - -0.04314962972578372
+    - -1.7422023096274286e-10
+    - 0.05574721475325248
+  - - 0.0027513863326259673
+    - -4.872412763193857e-09
+    - -0.7053555317371467
+  - - 0.6821205640471498
+    - 7.637641129482936e-09
+    - -0.17946558814111513
+opt_xyz:
+  coords: !!python/tuple
+  - !!python/tuple
+    - 4.598794733005291e-05
+    - -5.68515377200173e-09
+    - 3.573568792391168e-05
+  - !!python/tuple
+    - -0.0037039321114414386
+    - 9.574549937374164e-10
+    - 0.9616519298811632
+  - !!python/tuple
+    - 0.9300209933965768
+    - 4.727682990408997e-09
+    - -0.24464133593728785
+  isotopes: !!python/tuple
+  - 16
+  - 1
+  - 1
+  symbols: !!python/tuple
+  - O
+  - H
+  - H
+reduced_masses:
+- 1.0833138988194335
+- 1.0449216910939507
+- 1.082499910690778
+schema_version: 2
diff --git a/arkane/data/arc_yaml/TS_OHCH4_freq_uma.yml b/arkane/data/arc_yaml/TS_OHCH4_freq_uma.yml
new file mode 100644
index 00000000000..eda29545780
--- /dev/null
+++ b/arkane/data/arc_yaml/TS_OHCH4_freq_uma.yml
@@ -0,0 +1,854 @@
+force_constants:
+- -0.785272453920216
+- 0.00014027505306821026
+- 0.06693539988740117
+- 0.06876749533184671
+- 0.642509923990138
+- 0.7646789196879674
+- 0.9027611374008552
+- 1.012842249198268
+- 1.1678554674116302
+- 1.2742071761121727
+- 1.277498753349335
+- 5.723474850117076
+- 6.694847664921766
+- 6.724986901164005
+- 8.812871601301259
+freqs:
+- -1058.1653158279487
+- 15.08949635199117
+- 323.96031556868127
+- 329.1875198738176
+- 764.078762314154
+- 897.1095090527634
+- 1177.495874986306
+- 1261.3484432643074
+- 1338.878516499239
+- 1432.18350344967
+- 1447.7436047372871
+- 3081.3994721982913
+- 3203.0771118231164
+- 3209.550145819104
+- 3744.1125622618188
+hessian:
+- - 2.025924653386267
+  - -0.002688062225037242
+  - -0.014821923999543022
+  - -1.1021509746480491
+  - 0.06326372581745969
+  - 0.30155658707380406
+  - -0.3391889171880187
+  - 0.3684535929245779
+  - -0.09057427917382606
+  - -0.48232579792449803
+  - -0.42600191195729975
+  - -0.20679742930456227
+  - -0.10575554765999012
+  - -0.0013789872328266479
+  - 0.002698194608421701
+  - -0.0006275778841969615
+  - -0.005092763803311513
+  - 0.0165616612907927
+  - 0.004123792967866874
+  - 0.0034442179625219682
+  - -0.008622743139352561
+- - -0.002687907525890827
+  - 2.017777794392096
+  - 0.08061157967009107
+  - 0.06406068324945842
+  - -0.1759564322409118
+  - -0.027460724883161328
+  - 0.3679607986567722
+  - -0.9901837431511927
+  - 0.1973258681032568
+  - -0.4261019357707068
+  - -0.7528887762684003
+  - -0.2913736792219295
+  - -0.005788331140946304
+  - -0.0997290340467175
+  - -0.006553434786581171
+  - -0.0034499221170657835
+  - 0.001435278008248045
+  - 0.0534189415625713
+  - 0.0060067104797087625
+  - -0.00045508624819069033
+  - -0.005968554825107942
+- - -0.014821888952656754
+  - 0.08061153586148323
+  - 0.9947702590632327
+  - 0.27900123467394333
+  - -0.024855021745637237
+  - -0.18861711990500407
+  - -0.08140921175465043
+  - 0.17488909684308176
+  - -0.14032502524263932
+  - -0.19349809975546256
+  - -0.27017378267190295
+  - -0.22035060345089658
+  - 0.04861050876668629
+  - 0.02374798698738783
+  - -0.015639004915550408
+  - -0.01837327317448561
+  - 0.02857594527978456
+  - -0.43107112863390035
+  - -0.019509258851222268
+  - -0.012795867885286366
+  - 0.0012325936508497974
+- - -1.102150694272959
+  - 0.06406069639204078
+  - 0.27900123467394333
+  - 1.1736042159011277
+  - -0.07042860172444398
+  - -0.30552788994430635
+  - -0.02869218046852073
+  - -0.005624699967001881
+  - 0.012187939120016353
+  - -0.043736630291557714
+  - 0.01125538309461872
+  - 0.019906561306101286
+  - -0.003628770210941427
+  - 0.0010525260348535686
+  - -0.010340599126204239
+  - 0.004366057307228151
+  - -0.0007022235079876044
+  - 0.0025409447058159307
+  - 0.00023842393305153496
+  - 0.0003869310750035378
+  - 0.0022318005029121246
+- - 0.06326368200885185
+  - -0.1759564322409118
+  - -0.02485500860305489
+  - -0.07042860172444398
+  - 0.16120029124689267
+  - 0.025090547773506014
+  - 0.09133788949354138
+  - 0.004276975788842834
+  - -0.032503481160630066
+  - -0.07718232070432168
+  - 0.012583419136809467
+  - 0.029117634334794022
+  - -0.0061628109539664825
+  - -0.0016753773809709152
+  - 0.005841451268375699
+  - -0.0007809739298813647
+  - -0.0009093398590287315
+  - -0.001570969558036692
+  - -4.690477691472916e-05
+  - 0.00048047518460626925
+  - -0.0011201674152119653
+- - 0.30155648193314527
+  - -0.027460753358756414
+  - -0.18861710238156093
+  - -0.30552788994430635
+  - 0.02509056748737954
+  - 0.2056881603073133
+  - -0.025979818703933035
+  - 0.0008422608032224569
+  - 0.009967123077911063
+  - -0.04015871995768524
+  - 0.004268225019427946
+  - 0.014966334694407774
+  - 0.06650642144590622
+  - -0.0027706083205450895
+  - -0.059380399393210104
+  - 0.00034288394983493595
+  - 0.0007534409728179988
+  - 0.016938689121966038
+  - 0.0032605859686708266
+  - -0.0007231427342869965
+  - 0.000437209358578011
+- - -0.3391888120473599
+  - 0.3679607986567722
+  - -0.08140920299292888
+  - -0.028692178278090338
+  - 0.09133787197009825
+  - -0.0259798011804899
+  - 0.3387902238098409
+  - -0.40196062415003136
+  - 0.0891158292869736
+  - 0.03047760904252631
+  - -0.056011530593340214
+  - 0.016287289075142118
+  - -0.00047936823007253295
+  - -0.00026774731026906357
+  - 0.004233685765403843
+  - -1.7821802641329165e-05
+  - -0.002206632868417058
+  - -0.0014775178572161106
+  - -0.0008895356987006198
+  - 0.0011478618480657704
+  - -0.000770283534354617
+- - 0.36845352283080535
+  - -0.9901838132449652
+  - 0.17488907931963862
+  - -0.005624699967001881
+  - 0.004276976336450432
+  - 0.0008422664846512854
+  - -0.40196065919691765
+  - 1.0487536088248361
+  - -0.19441282348704128
+  - 0.036985250691338366
+  - -0.055946295195414254
+  - 0.02111688799990224
+  - 0.003420142942086667
+  - -0.009928459791066964
+  - -0.006008139187931756
+  - -0.001681986046364608
+  - 0.002572281824411152
+  - 0.0035696187334284544
+  - 0.00040832733597167485
+  - 0.0004557853035149202
+  - 3.1302154064002674e-06
+- - -0.09057427917382606
+  - 0.1973258681032568
+  - -0.14032499895747463
+  - 0.012187941310446744
+  - -0.03250347020847811
+  - 0.009967119792265475
+  - 0.08911584681041673
+  - -0.19441285853392756
+  - 0.15503119813856273
+  - 0.01846758872629192
+  - -0.03621552688039978
+  - 0.011803145117889203
+  - -0.03198674986950376
+  - 0.06570820670686264
+  - -0.05794768268259946
+  - 0.0013379489718303354
+  - -0.004102515948453185
+  - 0.020828020611134507
+  - 0.001451724170334713
+  - 0.0042002964873353865
+  - 0.0006432281670909912
+- - -0.48232579792449803
+  - -0.42610179558316175
+  - -0.19349808223201942
+  - -0.043736639053279285
+  - -0.07718232946604325
+  - -0.04015873310026759
+  - 0.030477622185108664
+  - 0.036985250691338366
+  - 0.018467586535861526
+  - 0.49621519437423844
+  - 0.4667992913234355
+  - 0.21205945642596286
+  - -0.0009319327110492907
+  - -0.003164276029992861
+  - 0.006493113071631427
+  - 0.0015062942257815216
+  - 0.002333472341385201
+  - -0.005249710331308031
+  - -0.0012046731929599478
+  - 0.00033057530540536153
+  - 0.0018863766121360993
+- - -0.4260017717697547
+  - -0.7528886360808552
+  - -0.27017373010157353
+  - 0.011255380904188329
+  - 0.01258342132723986
+  - 0.004268225840839343
+  - -0.05601154373592256
+  - -0.05594629957627504
+  - -0.03621552688039978
+  - 0.466799221229663
+  - 0.7928605911816216
+  - 0.294276893186547
+  - 0.0015864710970169343
+  - 0.0008798314760067905
+  - 0.0164996896341504
+  - 0.003357089760438459
+  - 0.003987139956038165
+  - -0.011293910574778535
+  - -0.0009848578901738231
+  - -0.0014759152835807745
+  - 0.00263832932440483
+- - -0.20679748187489166
+  - -0.2913736266516001
+  - -0.22035058592745344
+  - 0.019906563496531676
+  - 0.029117640906085197
+  - 0.014966345646559734
+  - 0.016287290170357314
+  - 0.02111689019033263
+  - 0.011803149498749986
+  - 0.212059473949406
+  - 0.29427692823343327
+  - 0.24234867531221968
+  - -0.045026872647769875
+  - -0.053430853123041425
+  - -0.07520580774466476
+  - -0.0013963795239406358
+  - -0.0021415562766945065
+  - 0.027889376777806518
+  - 0.004967387948550731
+  - 0.002434645856944163
+  - -0.001451125909033977
+- - -0.10575552137482543
+  - -0.005788353592857819
+  - 0.048610513147547066
+  - -0.003628768841922432
+  - -0.0061627906924853594
+  - 0.06650640830332387
+  - -0.0004793629251239281
+  - 0.0034201407516562757
+  - -0.031986752059934155
+  - -0.0009319319580888435
+  - 0.0015864672637637487
+  - -0.045026872647769875
+  - 0.16109092743829528
+  - 0.027789449343336638
+  - -0.017292359298657356
+  - -0.045541400365922115
+  - -0.01795250573403538
+  - 0.029006831413429295
+  - -0.004753926673625264
+  - -0.002892410214317994
+  - -0.0498177820005212
+- - -0.001378982167456367
+  - -0.0997290340467175
+  - 0.023748024224704487
+  - 0.0010525271300687643
+  - -0.0016753653336037606
+  - -0.002770612701405873
+  - -0.00026774511983867187
+  - -0.009928461981497357
+  - 0.0657081891834195
+  - -0.0031642839703030314
+  - 0.0008798320236143882
+  - -0.053430853123041425
+  - 0.027789444962475852
+  - 0.138086247671322
+  - 0.00820809740423957
+  - -0.014620820585279993
+  - -0.030444432783813452
+  - -0.012207414236629058
+  - -0.009410141533121866
+  - 0.0028112147929504356
+  - -0.02925542335858463
+- - 0.0026981918703837117
+  - -0.006553389335150543
+  - -0.015638953440436202
+  - -0.010340599126204239
+  - 0.005841422245173008
+  - -0.059380425678374794
+  - 0.004233687682030435
+  - -0.006008150687691312
+  - -0.0579477002060426
+  - 0.006493111428808634
+  - 0.016499701681517553
+  - -0.07520581650638633
+  - -0.017292350536935792
+  - 0.008208109999214324
+  - -0.06600257864720474
+  - -0.01393279325666107
+  - -0.03860120566593723
+  - 0.29422621538900434
+  - 0.028140754950420104
+  - 0.02061353585760851
+  - -0.02005072010147099
+- - -0.0006275793901178557
+  - -0.0034499218432619844
+  - -0.01837328850749835
+  - 0.004366058128639549
+  - -0.0007809742036851637
+  - 0.0003428865167455512
+  - -1.7821572688919878e-05
+  - -0.001681986046364608
+  - 0.0013379488349284361
+  - 0.0015062942257815216
+  - 0.003357090034242258
+  - -0.0013963791132349374
+  - -0.045541400365922115
+  - -0.014620820585279993
+  - -0.013932781209293914
+  - 1.3042338442415935
+  - 0.823951805489778
+  - 0.13067107128347683
+  - -1.2639194109682224
+  - -0.8067752564363609
+  - -0.09864947604730173
+- - -0.005092761612881121
+  - 0.0014352749964062564
+  - 0.0285759343276326
+  - -0.0007022235079876044
+  - -0.0009093404066363293
+  - 0.0007534413835236972
+  - -0.0022066332791227565
+  - 0.0025722826458225486
+  - -0.0041025145794341905
+  - 0.002333471246170005
+  - 0.003987140229841964
+  - -0.002141554223166014
+  - -0.017952504638820185
+  - -0.030444428402952667
+  - -0.038601196904215665
+  - 0.8239518755835504
+  - 0.5374040474599809
+  - 0.07139991303476216
+  - -0.800331185458377
+  - -0.5140450173876797
+  - -0.055884025640238685
+- - 0.016561664576438286
+  - 0.05341892841998895
+  - -0.43107119872767286
+  - 0.0025409529199298996
+  - -0.001570974760308872
+  - 0.01693870116933319
+  - -0.001477518267921809
+  - 0.003569619554839851
+  - 0.0208280228015649
+  - -0.005249710878915629
+  - -0.011293910574778535
+  - 0.027889376777806518
+  - 0.029006829222998905
+  - -0.012207409855768275
+  - 0.29422621538900434
+  - 0.1306710800451984
+  - 0.07139989551131903
+  - 0.1610504307612133
+  - -0.17205327804075643
+  - -0.10331617047339986
+  - -0.08986161826502195
+- - 0.004123793241670673
+  - 0.006006708836885969
+  - -0.019509247899070308
+  - 0.00023842283783633914
+  - -4.690357046673997e-05
+  - 0.0032605851472594298
+  - -0.0008895356987006198
+  - 0.00040832668568765236
+  - 0.0014517238965309142
+  - -0.0012046727822542492
+  - -0.0009848579586247729
+  - 0.0049673863057279385
+  - -0.004753928864055656
+  - -0.009410141533121866
+  - 0.028140746188698544
+  - -1.2639194109682224
+  - -0.8003311153646044
+  - -0.17205327804075643
+  - 1.2664052165173953
+  - 0.8043580726904993
+  - 0.15374210356787582
+- - 0.0034442179625219682
+  - -0.0004550849818481202
+  - -0.01279586350442558
+  - 0.0003869306642978393
+  - 0.00048047532150816873
+  - -0.0007231428027379462
+  - 0.0011478617111638709
+  - 0.00045578482435827195
+  - 0.004200295939727788
+  - 0.000330575442307261
+  - -0.0014759158311883726
+  - 0.0024346453093365646
+  - -0.002892411583336989
+  - 0.0028112153405580338
+  - 0.020613531476747726
+  - -0.8067751863425884
+  - -0.5140450173876797
+  - -0.10331617047339986
+  - 0.8043580726904993
+  - 0.5122285022255549
+  - 0.0895867104891406
+- - -0.008622745877390552
+  - -0.005968554825107942
+  - 0.0012325978948086814
+  - 0.002231799818402627
+  - -0.0011201668676043674
+  - 0.000437208845195888
+  - -0.0007702837397074661
+  - 3.1303359977218812e-06
+  - 0.0006432286462476393
+  - 0.0018863757907247028
+  - 0.0026383290506010308
+  - -0.0014511263197396753
+  - -0.049817777619660414
+  - -0.029255436501166982
+  - -0.020050713530179818
+  - -0.09864945852385859
+  - -0.05588399935507398
+  - -0.08986161826502195
+  - 0.1537420860444327
+  - 0.08958670172741903
+  - 0.10905042810208879
+hessian_method: analytic
+modes:
+- - - -0.004020020161887209
+    - -0.0017340259850885085
+    - -0.012042582741398076
+  - - -0.03557578420702775
+    - 0.02104614182571696
+    - -0.15225964541813944
+  - - 0.02363108163595405
+    - -0.020372352372105714
+    - -0.197242191157068
+  - - 0.034226813355928705
+    - 0.06742186084427283
+    - -0.2564356440655624
+  - - -0.09766038614371234
+    - 0.02878683922504391
+    - -0.9134554555280145
+  - - 0.0059750972411606665
+    - -0.0063460706649674644
+    - 0.10938631164287181
+  - - 0.02844264183018441
+    - 0.024504584560120127
+    - -0.07329370933456227
+- - - 0.0016977527438827742
+    - -0.0009544883496977355
+    - -0.0006226547333961897
+  - - -0.03398350158759761
+    - -0.25521466704455
+    - -0.059202704717495516
+  - - 0.23299699386917821
+    - 0.11807546597735644
+    - 0.06764583232251681
+  - - -0.2366241377115112
+    - 0.17460666222615948
+    - -0.005386441707846189
+  - - 0.05992311521815946
+    - -0.0873378096724612
+    - -0.00907425279303263
+  - - 0.026998414771476142
+    - -0.04203597612415668
+    - -0.0034062365027940494
+  - - -0.4710618211132518
+    - 0.7284397350002042
+    - 0.06750078496234892
+- - - -0.004210193445638161
+    - -0.03649253514326523
+    - 0.05163515213176643
+  - - 0.052052475775274415
+    - 0.11020030987585776
+    - 0.20349346756066744
+  - - 0.05910854625878817
+    - 0.0796213603160266
+    - 0.46025553150401477
+  - - 0.04703289061519943
+    - 0.16479266924858615
+    - -0.4841600520998831
+  - - -0.1797387641125663
+    - -0.5193635299887662
+    - -0.007026496112606453
+  - - 0.0008719298489176474
+    - 0.037011979562700185
+    - -0.025508154758138845
+  - - 0.057872855255691774
+    - 0.012127343903571801
+    - -0.38296408208154076
+- - - 0.03095407079628207
+    - -0.01982341282204401
+    - -0.03979789403594232
+  - - -0.11623736056011566
+    - 0.11180079350457281
+    - -0.5696949300649282
+  - - -0.1278479751147654
+    - 0.008697066409766892
+    - 0.42839167618552526
+  - - -0.13000656489400086
+    - 0.0557868515910365
+    - 0.0534736205853891
+  - - 0.5204481852176646
+    - -0.2721328660375689
+    - -0.05344079188651627
+  - - -0.03403139382073352
+    - 0.027575713262411965
+    - 0.023131267198230474
+  - - 0.0249521730930548
+    - -0.10562488622153639
+    - 0.24834915668967075
+- - - 0.06486648565715618
+    - 0.021338420655484705
+    - 0.2248311288630533
+  - - -0.10135263455789331
+    - -0.03467565735858266
+    - -0.3233373697366866
+  - - -0.08657612820063482
+    - -0.09189509317959975
+    - 0.007121529015163675
+  - - -0.05037272778612069
+    - -0.046254850019545136
+    - 0.5436385917755817
+  - - 0.07029244481566403
+    - 0.065771089666236
+    - -0.3347670091560726
+  - - -0.03752319890139531
+    - -0.01232106735113792
+    - -0.1236003205272051
+  - - -0.009349783640736254
+    - 0.04835310817108513
+    - -0.609883083821972
+- - - -0.043512895930811604
+    - -0.042489158599962086
+    - 0.14856574468497147
+  - - -0.020831296254021615
+    - 0.021684210313888973
+    - 0.19443451448177734
+  - - 0.06869629216462678
+    - -0.01498968620001792
+    - 0.022312124962734617
+  - - 0.052206139332617967
+    - 0.06603691983373694
+    - -0.25819901720729493
+  - - 0.07257863940019384
+    - 0.0815080229163308
+    - -0.3207080137648341
+  - - 0.022862332559704664
+    - 0.02760088058954018
+    - -0.14189546640049852
+  - - -0.017035752418949685
+    - -0.08603431270511781
+    - 0.8440675418553789
+- - - 0.0480455294378892
+    - -0.07965196117003655
+    - -0.010469908673972714
+  - - -0.008612450709978667
+    - 0.19811332412316474
+    - -0.22913031213297702
+  - - -0.03240962421793617
+    - 0.0036603230052197787
+    - 0.4514787918267384
+  - - -0.14746034914311554
+    - 0.12769034403233961
+    - -0.12928712979305634
+  - - -0.4092614522952011
+    - 0.6841382386422237
+    - 0.05138473841634302
+  - - 0.002901873150827857
+    - -0.006096826884113965
+    - -0.0007902226577574542
+  - - -0.020809618295060228
+    - 0.03227360247110803
+    - -0.007147630594282145
+- - - -0.01638691463678054
+    - 0.0019055758101178572
+    - -0.07841174418599875
+  - - 0.15799862160417844
+    - -0.04936308694161516
+    - 0.5554988691620024
+  - - -0.02348193236744768
+    - 0.11054061819835348
+    - 0.5021373637893083
+  - - -0.060722890394706464
+    - -0.17498676098190732
+    - 0.4337260799401242
+  - - 0.15827550165340437
+    - 0.09500368747072405
+    - -0.36847110656273485
+  - - -0.0024661553219989946
+    - -0.0002800644328951064
+    - -0.010816626881701989
+  - - 0.002334718055199219
+    - 0.0005445103165109785
+    - -0.01688061813586194
+- - - 0.07250208856434222
+    - 0.046805690429711805
+    - -0.02803191794076575
+  - - 0.013913129707691404
+    - -0.21452846865166889
+    - -0.09961609034354184
+  - - -0.34113099520929385
+    - -0.12500489435197626
+    - 0.06422094703883609
+  - - -0.12802310812426845
+    - 0.030396636081132588
+    - 0.2800064223250994
+  - - -0.6675424216087105
+    - -0.3990661772510849
+    - -0.07325345846444244
+  - - 0.016401225238889663
+    - 0.01139322665372125
+    - -0.008877861971647277
+  - - -0.0014485376456863364
+    - -0.03035203727893718
+    - 0.30357102872075703
+- - - 0.04227175012464306
+    - -0.04913556589443966
+    - -0.0032844888848329004
+  - - 0.14518115511703736
+    - 0.4692087878772956
+    - 0.2623134942615899
+  - - -0.15443586643592544
+    - -0.18338427572178245
+    - -0.28341983709078344
+  - - -0.6051099063900632
+    - 0.39017666181190463
+    - 0.08326346111026385
+  - - 0.12338422348370923
+    - -0.08232076020128981
+    - -0.008513591713351249
+  - - -0.0011960781839852332
+    - -7.733137828101942e-05
+    - 0.0004183584484236094
+  - - 0.006268156247555704
+    - -0.006969593647841557
+    - -0.021146821032600616
+- - - 0.033217462100023555
+    - 0.03352126320001297
+    - 0.01076211900803781
+  - - 0.03112389853129887
+    - -0.5310648574346144
+    - 0.15855592305108582
+  - - -0.5933500187283552
+    - -0.24233376668462117
+    - 0.05862925015370508
+  - - -0.022855448371369467
+    - 0.2110417341023295
+    - -0.319004676037633
+  - - 0.26858584461740914
+    - 0.21507286301559567
+    - 0.028393718233039347
+  - - -0.005224857168131265
+    - -0.003687438729794433
+    - 0.0025779208662708776
+  - - 0.003616311797791657
+    - 0.006382677738042296
+    - -0.09572894490913623
+- - - 0.0006356781832393787
+    - -0.0004287957438660664
+    - 0.03701560353196842
+  - - 0.5525839806541698
+    - -0.039229897449752096
+    - -0.14968130173330663
+  - - -0.22659996509929953
+    - 0.5006439088963873
+    - -0.0953564575607713
+  - - -0.3346747512799122
+    - -0.45778670937898003
+    - -0.19138122304962793
+  - - 0.0026671028340346787
+    - 0.0015803285652117394
+    - 0.006184855576203528
+  - - -0.000148278409293798
+    - -4.338506321481953e-05
+    - -0.0006695814383500774
+  - - 0.0008025769499391378
+    - 0.0005903686785908716
+    - -0.00020414762764618975
+- - - 0.07926412948462418
+    - 0.05244743280722879
+    - 0.003466645183886492
+  - - -0.6165681764357289
+    - 0.05299357455147622
+    - 0.18516767742379167
+  - - 0.07019683434885117
+    - -0.11637421229613697
+    - 0.027605440565788973
+  - - -0.4071872727890393
+    - -0.5680865647275358
+    - -0.25628041768602305
+  - - 0.012832090889406603
+    - 0.00906679880613228
+    - 0.0014831577525607964
+  - - -0.00020994600138880644
+    - -0.0001313859791203156
+    - 0.0003052270134350381
+  - - -0.000426782723411583
+    - -0.0004607780479031283
+    - -0.004127844456522719
+- - - -0.052720816772585305
+    - 0.07919834184718277
+    - 0.006288535568665579
+  - - 0.4761176956165686
+    - -0.020429542528060066
+    - -0.14101290034592104
+  - - 0.32606740634855413
+    - -0.7300790209381913
+    - 0.15998928853552316
+  - - -0.16809915681682056
+    - -0.20340484573944342
+    - -0.09559399554173642
+  - - -0.0071362874704545025
+    - 0.012807159369231245
+    - 0.0013981271891451736
+  - - 9.28570065651754e-05
+    - -0.0002097864250888285
+    - 1.1564244131790538e-05
+  - - -0.00021938882121489968
+    - 0.0007343144083721189
+    - 0.00010378863808164281
+- - - 0.00028178890880238425
+    - 0.00021164208711617235
+    - -0.0009878203783845424
+  - - -0.0007277911890488043
+    - 0.00025872195858152265
+    - 0.0008844501882041927
+  - - 0.00016279260334741753
+    - -6.0572750383433845e-05
+    - 0.0014753078073826687
+  - - -0.00030691097849890725
+    - -0.0006848398811004625
+    - 0.0026001092076628537
+  - - -0.00481097753334175
+    - -0.004289058090302462
+    - 0.0162856214822438
+  - - -0.05263998038543227
+    - -0.03339375738546158
+    - -0.007042784794522939
+  - - 0.8378282041639169
+    - 0.5322804028322998
+    - 0.10230830545374188
+opt_xyz:
+  coords: !!python/tuple
+  - !!python/tuple
+    - 0.00556673
+    - -0.0071973
+    - 0.0120571
+  - !!python/tuple
+    - 1.04383567
+    - -0.07979111
+    - -0.29593001
+  - !!python/tuple
+    - -0.43230487
+    - 0.96316545
+    - -0.19869735
+  - !!python/tuple
+    - -0.59714046
+    - -0.83200429
+    - -0.35691858
+  - !!python/tuple
+    - -0.02348879
+    - -0.13569658
+    - 1.21415916
+  - !!python/tuple
+    - 0.08906227
+    - -0.1829257
+    - 2.52508864
+  - !!python/tuple
+    - 0.90405617
+    - 0.33526221
+    - 2.62112084
+  isotopes: !!python/tuple
+  - null
+  - null
+  - null
+  - null
+  - null
+  - null
+  - null
+  symbols:
+  - C
+  - H
+  - H
+  - H
+  - H
+  - O
+  - H
+reduced_masses:
+- 1.1903183174191376
+- 1.0456365389464217
+- 1.0824853654660649
+- 1.0770758314342508
+- 1.867898962692433
+- 1.6126421089962724
+- 1.105105815449419
+- 1.0804917518668131
+- 1.1057489874718125
+- 1.054368713755175
+- 1.0344916098929933
+- 1.0230893625306565
+- 1.1075305364739862
+- 1.1080335483184616
+- 1.0670123525229729
+schema_version: 2
diff --git a/arkane/ess/__init__.py b/arkane/ess/__init__.py
index 9582e4ca5a2..4d0d41a9dc5 100644
--- a/arkane/ess/__init__.py
+++ b/arkane/ess/__init__.py
@@ -40,3 +40,4 @@
 from arkane.ess.qchem import QChemLog
 from arkane.ess.terachem import TeraChemLog
 from arkane.ess.xtb import XTBLog
+from arkane.ess.arc_yaml import ARCYAMLLog
diff --git a/arkane/ess/arc_yaml.py b/arkane/ess/arc_yaml.py
new file mode 100644
index 00000000000..eff91be3d0c
--- /dev/null
+++ b/arkane/ess/arc_yaml.py
@@ -0,0 +1,302 @@
+#!/usr/bin/env python3
+
+###############################################################################
+#                                                                             #
+# RMG - Reaction Mechanism Generator                                          #
+#                                                                             #
+# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu),           #
+# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu)   #
+#                                                                             #
+# Permission is hereby granted, free of charge, to any person obtaining a     #
+# copy of this software and associated documentation files (the 'Software'), #
+# to deal in the Software without restriction, including without limitation  #
+# the rights to use, copy, modify, merge, publish, distribute, sublicense,    #
+# and/or sell copies of the Software, and to permit persons to whom the       #
+# Software is furnished to do so, subject to the following conditions:        #
+#                                                                             #
+# The above copyright notice and this permission notice shall be included in  #
+# all copies or substantial portions of the Software.                         #
+#                                                                             #
+# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR  #
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,    #
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
+# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER      #
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING     #
+# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER         #
+# DEALINGS IN THE SOFTWARE.                                                   #
+#                                                                             #
+###############################################################################
+
+"""
+Arkane ESS adapter for the YAML output files that ARC writes for programs without a log of their own,
+e.g., ARC's ASE adapter (machine-learned interatomic potentials such as UMA, TorchANI, or xTB through ASE).
+
+The file is a YAML mapping. The keys read here are:
+
+- ``opt_xyz`` or ``xyz``: the geometry, ``{'symbols': [...], 'coords': [[x, y, z], ...], 'isotopes': [...]}`` in Angstrom
+- ``freqs``: the vibrational frequencies in cm^-1, imaginary ones as negative numbers
+- ``hessian``: the Cartesian Hessian, (3N x 3N) or (N, N, 3, 3). ARC writes it in Hartree/Angstrom^2, but older
+  ARC versions wrote eV/Angstrom^2 for some calculators, so the units are taken from ``hessian_units`` if given,
+  and are otherwise the ones that reproduce ``freqs``.
+- ``sp`` (kJ/mol) or ``energy`` (Hartree): the electronic energy; ``zpe`` (kJ/mol), optional
+- ``energies`` (Hartree) and ``angles`` (degrees): a 1D rotor scan
+- ``error``: set by ARC when the job failed
+"""
+
+import logging
+import math
+import os
+
+import numpy as np
+import yaml
+
+import rmgpy.constants as constants
+from rmgpy.statmech import Conformer, HarmonicOscillator, IdealGasTranslation, LinearRotor, NonlinearRotor
+
+from arkane.common import check_conformer_energy, get_element_mass, get_principal_moments_of_inertia
+from arkane.exceptions import LogError
+from arkane.ess.adapter import ESSAdapter
+from arkane.ess.factory import register_ess_adapter
+
+logger = logging.getLogger(__name__)
+
+# Keys that identify a YAML output written by ARC.
+ARC_YAML_KEYS = ('freqs', 'frequencies', 'hessian', 'opt_xyz', 'xyz', 'sp', 'energies')
+
+# Hessian units ARC has written, as factors to Hartree/Bohr^2.
+HESSIAN_UNITS_TO_HARTREE_PER_BOHR2 = {
+    'hartree/angstrom^2': (constants.a0 * 1e10) ** 2,
+    'ev/angstrom^2': (constants.a0 * 1e10) ** 2 / (constants.E_h / constants.e),
+    'hartree/bohr^2': 1.0,
+}
+INERTIA_ZERO_TOL = 1e-4  # amu*angstrom^2
+
+
+def is_arc_yaml(path: str) -> bool:
+    """
+    Whether a file is a YAML output written by ARC, as recognized by its content rather than its extension
+    (ARC copies these files to names such as ``freq.out``).
+
+    Args:
+        path (str): The path to the file.
+
+    Returns:
+        bool: Whether the file holds a YAML mapping with any of ARC's output keys.
+    """
+    try:
+        content = load_arc_yaml(path)
+    except Exception:
+        return False
+    return isinstance(content, dict) and any(key in content for key in ARC_YAML_KEYS)
+
+
+def load_arc_yaml(path: str) -> dict:
+    """
+    Load an ARC YAML output. ARC writes coordinates as tuples, which the safe loader cannot construct.
+    """
+    with open(path, 'r') as f:
+        return yaml.load(f, Loader=yaml.FullLoader)
+
+
+class ARCYAMLLog(ESSAdapter):
+    """
+    A class for parsing the YAML output files written by ARC (e.g., by its ASE adapter).
+    """
+
+    def __init__(self, path, check_for_errors=True, scratch_directory=None):
+        self.data = load_arc_yaml(path)
+        if not isinstance(self.data, dict):
+            raise LogError(f'The file {path} is not an ARC YAML output.')
+        super().__init__(path, check_for_errors=check_for_errors, scratch_directory=scratch_directory)
+
+    def check_for_errors(self):
+        """
+        Raise an error if ARC recorded that the job failed.
+        """
+        if self.data.get('error'):
+            raise LogError(f'The job of {self.path} failed: {self.data["error"]}')
+
+    def _xyz(self) -> dict:
+        xyz = self.data.get('opt_xyz') or self.data.get('xyz')
+        if not xyz or not xyz.get('symbols'):
+            raise LogError(f'No geometry found in {self.path}.')
+        return xyz
+
+    def get_number_of_atoms(self):
+        """
+        Return the number of atoms in the molecule.
+        """
+        return len(self._xyz()['symbols'])
+
+    def load_geometry(self):
+        """
+        Return the geometry as Cartesian coordinates (Angstrom), atomic numbers, and atomic masses (amu).
+        """
+        xyz = self._xyz()
+        isotopes = xyz.get('isotopes') or [None] * len(xyz['symbols'])
+        number, mass = list(), list()
+        for symbol, isotope in zip(xyz['symbols'], isotopes):
+            m, z = get_element_mass(symbol, isotope)
+            number.append(z)
+            mass.append(m)
+        coord = np.array(xyz['coords'], dtype=np.float64).reshape(-1, 3)
+        return coord, np.array(number, int), np.array(mass, np.float64)
+
+    def _all_frequencies(self) -> list:
+        freqs = self.data.get('freqs')
+        if freqs is None:
+            freqs = self.data.get('frequencies')
+        return [float(f) for f in freqs] if freqs is not None else list()
+
+    def load_conformer(self, symmetry=None, spin_multiplicity=0, optical_isomers=None, label=''):
+        """
+        Load the molecular degrees of freedom.
+
+        ARC's YAML output has no spin multiplicity; if none is given, it is taken from ARC's job input.
+        The frequencies are the real ones; translations and rotations are not among them.
+
+        Returns:
+            tuple: The Conformer (E0 not set) and the unscaled real frequencies in cm^-1.
+        """
+        if optical_isomers is None or symmetry is None:
+            _optical_isomers, _symmetry, _ = self.get_symmetry_properties()
+            optical_isomers = _optical_isomers if optical_isomers is None else optical_isomers
+            symmetry = _symmetry if symmetry is None else symmetry
+        if not spin_multiplicity:
+            spin_multiplicity = self._load_spin_multiplicity()
+        coord, number, mass = self.load_geometry()
+        modes = [IdealGasTranslation(mass=(float(sum(mass)), 'amu'))]
+        if len(number) > 1:
+            inertia = list(get_principal_moments_of_inertia(coord, numbers=number)[0])
+            nonzero = [i for i in inertia if abs(i) >= INERTIA_ZERO_TOL]
+            if len(nonzero) < len(inertia):
+                modes.append(LinearRotor(inertia=(max(nonzero), 'amu*angstrom^2'), symmetry=symmetry))
+            else:
+                modes.append(NonlinearRotor(inertia=(nonzero, 'amu*angstrom^2'), symmetry=symmetry))
+        unscaled_frequencies = [f for f in self._all_frequencies() if f > 0]
+        if unscaled_frequencies:
+            modes.append(HarmonicOscillator(frequencies=(unscaled_frequencies, 'cm^-1')))
+        return Conformer(E0=(0.0, 'kJ/mol'), modes=modes, spin_multiplicity=spin_multiplicity,
+                         optical_isomers=optical_isomers), unscaled_frequencies
+
+    def _load_spin_multiplicity(self) -> int:
+        """
+        The spin multiplicity: ``multiplicity`` in the output if present, otherwise in the ``input.yml`` that ARC
+        writes next to the output in the job directory.
+        """
+        if self.data.get('multiplicity'):
+            return int(self.data['multiplicity'])
+        input_path = os.path.join(os.path.dirname(self.path), 'input.yml')
+        if os.path.isfile(input_path):
+            multiplicity = (load_arc_yaml(input_path) or dict()).get('multiplicity')
+            if multiplicity:
+                return int(multiplicity)
+        raise LogError(f'No spin multiplicity found for {self.path}: set spin_multiplicity in the species file.')
+
+    def _hessian_units(self, hessian: np.ndarray) -> str:
+        """
+        The units of the stored Hessian: ``hessian_units`` if given, otherwise the units under which the Hessian
+        reproduces the stored frequencies (Hartree/Angstrom^2 if there are none).
+        """
+        units = self.data.get('hessian_units')
+        if units:
+            units = str(units).lower().replace(' ', '')
+            if units not in HESSIAN_UNITS_TO_HARTREE_PER_BOHR2:
+                raise LogError(f'Unknown hessian_units {units} in {self.path}.')
+            return units
+        freqs = [f for f in self._all_frequencies() if f > 0]
+        if not freqs:
+            return 'hartree/angstrom^2'
+        _, _, mass = self.load_geometry()
+        best, best_error = 'hartree/angstrom^2', None
+        for units, factor in HESSIAN_UNITS_TO_HARTREE_PER_BOHR2.items():
+            computed = self._frequencies_from_hessian(hessian * factor, mass)
+            if len(computed) < len(freqs):
+                continue
+            error = abs(computed[-1] - max(freqs)) / max(freqs)
+            if best_error is None or error < best_error:
+                best, best_error = units, error
+        return best
+
+    @staticmethod
+    def _frequencies_from_hessian(hessian_hartree_bohr2: np.ndarray, mass: np.ndarray) -> np.ndarray:
+        """
+        The sorted positive vibrational wavenumbers (cm^-1) of a Hessian in Hartree/Bohr^2, without projection.
+        """
+        to_si = constants.E_h / constants.a0 ** 2  # Hartree/Bohr^2 to J/m^2
+        weights = np.repeat(np.sqrt(mass * constants.amu), 3)
+        eigenvalues = np.linalg.eigvalsh(hessian_hartree_bohr2 * to_si / np.outer(weights, weights))
+        return np.sort(np.sqrt(eigenvalues[eigenvalues > 0]) / (2 * math.pi * constants.c * 100))
+
+    def load_force_constant_matrix(self):
+        """
+        Return the Cartesian force constant matrix in J/m^2, or ``None`` if the file has no Hessian.
+        """
+        hessian = self.data.get('hessian')
+        if hessian is None:
+            return None
+        n_coords = 3 * self.get_number_of_atoms()
+        hessian = np.array(hessian, dtype=np.float64).reshape(n_coords, n_coords)
+        hessian = hessian * HESSIAN_UNITS_TO_HARTREE_PER_BOHR2[self._hessian_units(hessian)]
+        return hessian * constants.E_h / constants.a0 ** 2
+
+    def load_energy(self, zpe_scale_factor=1.):
+        """
+        Return the electronic energy in J/mol, without the zero-point energy.
+        """
+        if self.data.get('sp') is not None:
+            return float(self.data['sp']) * 1000.0
+        if self.data.get('energy') is not None:
+            return float(self.data['energy']) * constants.E_h * constants.Na
+        raise LogError(f'No electronic energy found in {self.path}.')
+
+    def load_zero_point_energy(self):
+        """
+        Return the zero-point energy in J/mol: ``zpe`` if stored, otherwise the harmonic ZPE of the real frequencies.
+        """
+        if self.data.get('zpe') is not None:
+            return float(self.data['zpe']) * 1000.0
+        freqs = [f for f in self._all_frequencies() if f > 0]
+        if not freqs:
+            raise LogError(f'No zero-point energy or frequencies found in {self.path}.')
+        return 0.5 * constants.h * constants.c * 100.0 * sum(freqs) * constants.Na
+
+    def load_scan_energies(self):
+        """
+        Return the energies of a 1D rotor scan in J/mol, relative to the lowest one, and the scan angles in radians
+        from 0 to 2*pi, as the other adapters do.
+        """
+        energies, angles = self.data.get('energies'), self.data.get('angles')
+        if not energies or not angles or len(energies) != len(angles):
+            raise LogError(f'No rotor scan found in {self.path}.')
+        vlist = np.array(energies, dtype=np.float64)
+        check_conformer_energy(vlist, self.path)
+        vlist = (vlist - np.min(vlist)) * constants.E_h * constants.Na
+        angle = np.radians(np.array(angles, dtype=np.float64))
+        angle = angle - angle[0]
+        angle[1:] = np.where(angle[1:] <= 0, angle[1:] + 2 * math.pi, angle[1:])
+        return vlist, angle
+
+    def load_negative_frequency(self):
+        """
+        Return the imaginary frequency of a transition state in cm^-1 (a negative number).
+        """
+        negative = [f for f in self._all_frequencies() if f < 0]
+        if not negative:
+            raise LogError(f'No imaginary frequency found in {self.path}.')
+        return min(negative)
+
+    def load_scan_pivot_atoms(self):
+        """
+        ARC's YAML scan output does not record the pivots; ARC gives them in the species file.
+        """
+        raise NotImplementedError('ARC YAML scan outputs do not record the scan pivots; give them in the species file.')
+
+    def load_scan_frozen_atoms(self):
+        """
+        ARC's YAML scan output does not record frozen atoms.
+        """
+        return dict()
+
+
+register_ess_adapter('ARCYAMLLog', ARCYAMLLog)
diff --git a/arkane/ess/arc_yaml_test.py b/arkane/ess/arc_yaml_test.py
new file mode 100644
index 00000000000..000239585a8
--- /dev/null
+++ b/arkane/ess/arc_yaml_test.py
@@ -0,0 +1,134 @@
+#!/usr/bin/env python3
+
+###############################################################################
+#                                                                             #
+# RMG - Reaction Mechanism Generator                                          #
+#                                                                             #
+# Copyright (c) 2002-2023 Prof. William H. Green (whgreen@mit.edu),           #
+# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu)   #
+#                                                                             #
+# Permission is hereby granted, free of charge, to any person obtaining a     #
+# copy of this software and associated documentation files (the 'Software'), #
+# to deal in the Software without restriction, including without limitation  #
+# the rights to use, copy, modify, merge, publish, distribute, sublicense,    #
+# and/or sell copies of the Software, and to permit persons to whom the       #
+# Software is furnished to do so, subject to the following conditions:        #
+#                                                                             #
+# The above copyright notice and this permission notice shall be included in  #
+# all copies or substantial portions of the Software.                         #
+#                                                                             #
+# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR  #
+# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,    #
+# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE #
+# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER      #
+# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING     #
+# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER         #
+# DEALINGS IN THE SOFTWARE.                                                   #
+#                                                                             #
+###############################################################################
+
+"""
+Tests for the Arkane adapter of ARC's YAML outputs (arkane/ess/arc_yaml.py).
+The fixtures are outputs of ARC's ASE adapter with the UMA-S 1.2 potential.
+"""
+
+import math
+import os
+import shutil
+import tempfile
+
+import numpy as np
+import pytest
+
+import rmgpy.constants as constants
+from rmgpy.statmech import HarmonicOscillator, NonlinearRotor
+
+from arkane.exceptions import LogError
+from arkane.ess.arc_yaml import ARCYAMLLog
+from arkane.ess.factory import ess_factory
+
+DATA = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), 'data', 'arc_yaml')
+
+
+def wavenumbers(force_si, mass_amu):
+    """Positive wavenumbers (cm^-1) of a force constant matrix in J/m^2."""
+    weights = np.repeat(np.sqrt(np.asarray(mass_amu) * constants.amu), 3)
+    eig = np.linalg.eigvalsh(force_si / np.outer(weights, weights))
+    return np.sort(np.sqrt(eig[eig > 0]) / (2 * math.pi * constants.c * 100))
+
+
+class TestARCYAMLLog:
+    def test_factory_recognizes_yaml_by_extension_and_by_content(self):
+        assert isinstance(ess_factory(os.path.join(DATA, 'H2O_freq_uma.yml')), ARCYAMLLog)
+        with tempfile.TemporaryDirectory() as tmp:
+            freq_out = os.path.join(tmp, 'freq.out')  # ARC copies its outputs to this name
+            shutil.copyfile(os.path.join(DATA, 'H2O_freq_uma.yml'), freq_out)
+            assert isinstance(ess_factory(freq_out), ARCYAMLLog)
+
+    def test_load_geometry(self):
+        coord, number, mass = ARCYAMLLog(os.path.join(DATA, 'H2O_freq_uma.yml')).load_geometry()
+        assert coord.shape == (3, 3)
+        assert sorted(number.tolist()) == [1, 1, 8]
+        assert sum(mass) == pytest.approx(18.0106, abs=1e-3)
+
+    def test_load_conformer(self):
+        log = ARCYAMLLog(os.path.join(DATA, 'H2O_freq_uma.yml'))
+        conformer, frequencies = log.load_conformer(symmetry=2, spin_multiplicity=1, optical_isomers=1)
+        assert len(frequencies) == 3
+        assert any(isinstance(mode, NonlinearRotor) for mode in conformer.modes)
+        oscillator = [mode for mode in conformer.modes if isinstance(mode, HarmonicOscillator)][0]
+        assert oscillator.frequencies.value_si.tolist() == pytest.approx(frequencies)
+        with pytest.raises(LogError):
+            log.load_conformer(symmetry=2, optical_isomers=1)  # no multiplicity given, and no job input next to it
+
+    def test_spin_multiplicity_from_the_job_input(self):
+        with tempfile.TemporaryDirectory() as tmp:
+            shutil.copyfile(os.path.join(DATA, 'CH3_freq_uma.yml'), os.path.join(tmp, 'output.yml'))
+            with open(os.path.join(tmp, 'input.yml'), 'w') as f:
+                f.write('job_type: freq\ncharge: 0\nmultiplicity: 2\n')
+            conformer, _ = ARCYAMLLog(os.path.join(tmp, 'output.yml')).load_conformer(symmetry=6, optical_isomers=1)
+            assert conformer.spin_multiplicity == 2
+
+    def test_force_constant_matrix_reproduces_the_frequencies(self):
+        for name in ('H2O_freq_uma.yml', 'CH3_freq_uma.yml', 'H2O_freq_uma_ev_hessian.out'):
+            log = ARCYAMLLog(os.path.join(DATA, name))
+            force = log.load_force_constant_matrix()
+            _, _, mass = log.load_geometry()
+            stored = sorted(f for f in log.data['freqs'] if f > 0)
+            # the unprojected Hessian has near-zero rotations too; the highest modes are the vibrations
+            assert wavenumbers(force, mass)[-len(stored):].tolist() == pytest.approx(stored, abs=2.0), name
+
+    def test_hessian_units_are_detected(self):
+        assert ARCYAMLLog(os.path.join(DATA, 'H2O_freq_uma.yml'))._hessian_units(
+            np.array(ARCYAMLLog(os.path.join(DATA, 'H2O_freq_uma.yml')).data['hessian'])) == 'hartree/angstrom^2'
+        old = ARCYAMLLog(os.path.join(DATA, 'H2O_freq_uma_ev_hessian.out'))
+        assert old._hessian_units(np.array(old.data['hessian'])) == 'ev/angstrom^2'
+
+    def test_transition_state(self):
+        log = ARCYAMLLog(os.path.join(DATA, 'TS_OHCH4_freq_uma.yml'))
+        assert log.load_negative_frequency() == pytest.approx(-1058.2, abs=0.1)
+        _, frequencies = log.load_conformer(symmetry=1, spin_multiplicity=2, optical_isomers=1)
+        assert all(f > 0 for f in frequencies)
+        assert len(frequencies) == 3 * log.get_number_of_atoms() - 7  # 3N-6 minus the reaction coordinate
+
+    def test_zero_point_energy(self):
+        log = ARCYAMLLog(os.path.join(DATA, 'H2O_freq_uma.yml'))
+        expected = 0.5 * constants.h * constants.c * 100 * sum(log.data['freqs']) * constants.Na
+        assert log.load_zero_point_energy() == pytest.approx(expected)
+        assert log.load_zero_point_energy() / 1000 == pytest.approx(56.0, abs=0.5)  # kJ/mol
+
+    def test_load_scan_energies(self):
+        vlist, angle = ARCYAMLLog(os.path.join(DATA, 'C3H8_scan_uma.yml')).load_scan_energies()
+        assert len(vlist) == len(angle) == 46
+        assert min(vlist) == 0.0
+        assert angle[0] == 0.0 and angle[-1] == pytest.approx(2 * math.pi)
+        assert np.all(np.diff(angle) > 0)
+        assert 5e3 < max(vlist) < 2e4  # a methyl rotor barrier, J/mol
+
+    def test_a_failed_job_raises(self):
+        with tempfile.TemporaryDirectory() as tmp:
+            path = os.path.join(tmp, 'output.yml')
+            with open(path, 'w') as f:
+                f.write("error: 'Optimization failed: SCF did not converge'\nopt_xyz: {symbols: [H], coords: [[0, 0, 0]]}\n")
+            with pytest.raises(LogError):
+                ARCYAMLLog(path)
diff --git a/arkane/ess/factory.py b/arkane/ess/factory.py
index d40d95625c9..defaf613be4 100644
--- a/arkane/ess/factory.py
+++ b/arkane/ess/factory.py
@@ -80,7 +80,9 @@ def ess_factory(fullpath: str,
     ess_name = None
     if os.path.splitext(fullpath)[-1] in ['.xyz', '.dat', '.geometry']:
         ess_name = 'TeraChemLog'
-    else:
+    elif os.path.splitext(fullpath)[-1] in ['.yml', '.yaml']:
+        ess_name = 'ARCYAMLLog'
+    if ess_name is None:
         with open(fullpath, 'r') as f:
             line = f.readline().lower()
             while ess_name is None and line != '':
@@ -106,8 +108,13 @@ def ess_factory(fullpath: str,
                     ess_name = 'XTBLog'
                     break
                 line = f.readline().lower()
+    if ess_name is None:
+        # ARC copies the YAML output of e.g. its ASE adapter to names such as freq.out, so recognize it by content.
+        from arkane.ess.arc_yaml import is_arc_yaml
+        if is_arc_yaml(fullpath):
+            ess_name = 'ARCYAMLLog'
     if ess_name is None:
         raise InputError(f'The file at {fullpath} could not be identified as a '
-                         f'Gaussian, Molpro, Orca, Psi4, QChem, TeraChem, or xTB log file.')
+                         f'Gaussian, Molpro, Orca, Psi4, QChem, TeraChem, or xTB log file, or an ARC YAML output.')
 
     return _registered_ess_adapters[ess_name](path=fullpath, check_for_errors=check_for_errors, scratch_directory=scratch_directory)

From 8244a43ab497198250bbf0f6e30c5a1c4b906d9c Mon Sep 17 00:00:00 2001
From: kfir4444 <kfir.k4@gmail.com>
Date: Fri, 30 Oct 2026 08:08:54 +0200
Subject: [PATCH 2/3] Accept ARC YAML scans as hindered rotor scan logs in
 Arkane

---
 arkane/data/arc_yaml/C3H8_freq_uma.yml | 2138 ++++++++++++++++++++++++
 arkane/ess/arc_yaml_test.py            |   24 +
 arkane/statmech.py                     |    4 +-
 3 files changed, 2164 insertions(+), 2 deletions(-)
 create mode 100644 arkane/data/arc_yaml/C3H8_freq_uma.yml

diff --git a/arkane/data/arc_yaml/C3H8_freq_uma.yml b/arkane/data/arc_yaml/C3H8_freq_uma.yml
new file mode 100644
index 00000000000..8efdb266609
--- /dev/null
+++ b/arkane/data/arc_yaml/C3H8_freq_uma.yml
@@ -0,0 +1,2138 @@
+force_constants:
+- 0.028596021342427554
+- 0.0483619465029334
+- 0.1607346966104671
+- 0.3551892177982383
+- 1.1396752324389752
+- 0.5327900755150246
+- 0.6000289558252493
+- 1.5501905640100284
+- 1.483140052437128
+- 1.435973436082666
+- 1.1411804333730615
+- 1.5158696197775545
+- 1.5848350937747084
+- 1.4735591565646249
+- 1.337973901368334
+- 1.3493028269122425
+- 1.3755871756621099
+- 1.3749064915131146
+- 1.4489694627385192
+- 5.6573515508338446
+- 5.794855316997849
+- 5.670529071494483
+- 6.110905654036055
+- 6.254759483854245
+- 6.30389599299654
+- 6.301946615571084
+- 6.307208633686358
+freqs:
+- 217.22943715459039
+- 269.10004029072485
+- 365.7975891405594
+- 747.4445544007566
+- 889.022967602015
+- 905.9982282749173
+- 928.0938884059123
+- 1075.4520604324198
+- 1175.9298629493146
+- 1208.4618749542678
+- 1311.511139093294
+- 1362.5017998707133
+- 1402.3452491155908
+- 1414.404692710797
+- 1480.0369788827315
+- 1482.8980584267224
+- 1487.6850311951473
+- 1497.8446721101811
+- 1504.1082958646186
+- 3044.4351511407463
+- 3045.5001451738985
+- 3047.097625602972
+- 3068.4442019813328
+- 3103.3589424475767
+- 3114.1769730360706
+- 3115.6674635366917
+- 3118.7607810465984
+hessian:
+- - 1.8208930789697297
+  - -0.1242382941645927
+  - 0.09432987722107418
+  - -0.6004119704354358
+  - -0.14883702898310852
+  - 0.131359882786176
+  - -0.10871127062195775
+  - -0.0314127125384695
+  - 0.03622189665197888
+  - -0.17226757222683836
+  - 0.017040891318397706
+  - -0.07548578855733333
+  - -0.20918936176886804
+  - -0.1708144056580907
+  - -0.10005679252709007
+  - -0.7114641277318509
+  - 0.4656887255913947
+  - -0.09512479317194783
+  - -0.026923237073643167
+  - -0.011451528469690112
+  - 0.010731746471682548
+  - 0.00550035197170241
+  - 0.002540100294899926
+  - -0.0014172359807191155
+  - 0.007531969588723621
+  - -0.004063943564470342
+  - 0.00028262781089504363
+  - 0.0061172198834009974
+  - -0.0043720673006154105
+  - 0.0009636256376812654
+  - -0.011075232242267606
+  - 0.009920274152693137
+  - -0.0018050931628471741
+- - -0.12423832921147897
+  - 1.9813799207528775
+  - 0.03930205139320845
+  - -0.1610581761230784
+  - -0.35405237174778853
+  - 0.06549350948158865
+  - 0.07009961660305206
+  - 0.03384329076617626
+  - -0.028831474317990446
+  - 0.018120714359890884
+  - -0.2048680982155428
+  - 0.1838774140530894
+  - -0.16757393550692215
+  - -0.8417734275318326
+  - -0.38719274244911267
+  - 0.46003685443059883
+  - -0.5595736212592535
+  - 0.08011646354607017
+  - -0.09208547462451093
+  - -0.03867166743077781
+  - 0.04017871420630078
+  - -0.02338252243825234
+  - -0.01133943209917908
+  - 0.0077684013595593696
+  - 0.0027691201968977203
+  - 0.003400285595370607
+  - -0.00046758816387685844
+  - -0.0008571552507294467
+  - 0.0016750752384787583
+  - -0.0015278816018013354
+  - 0.018169328772004528
+  - -0.010019856594376321
+  - 0.001283258442711983
+- - 0.09432995607656827
+  - 0.03930213901042412
+  - 1.9763012063700982
+  - 0.136646863290599
+  - 0.06318384082107398
+  - -0.3362674087487696
+  - -0.008585085260058257
+  - -0.008108950310596741
+  - 0.006259880971990372
+  - -0.07969947569326083
+  - 0.1825947155391463
+  - -1.0613889926370434
+  - -0.09784232873312075
+  - -0.3850962026657115
+  - -0.38735301186001336
+  - -0.09257257377329817
+  - 0.07895507982894161
+  - -0.18274599542371944
+  - -0.050966137037679854
+  - -0.021022583400247884
+  - 0.02080227429231033
+  - 0.10745646942948349
+  - 0.04696949964926702
+  - -0.038940590950829
+  - 0.0017719014342196704
+  - 0.0009413146666717395
+  - -0.0005297169154488148
+  - -0.005086050681768516
+  - -0.0007527796681925512
+  - 0.0027010243706839933
+  - -0.005453540283801144
+  - 0.003033955278622791
+  - 0.0011609760232718965
+- - -0.6004119003416633
+  - -0.161058123552749
+  - 0.13664688957576368
+  - 1.6714289034803096
+  - 0.05288745115146565
+  - 0.067030262874084
+  - -0.5359103141203787
+  - 0.22544254803324162
+  - -0.047259985766094234
+  - 0.0057711373575865645
+  - 0.0035703336351475493
+  - -0.0030246481398884095
+  - -0.02610071950940355
+  - -0.010693733742664788
+  - 0.011063765339166996
+  - -0.06913977438626487
+  - -0.04178835197964995
+  - 0.03161465050671178
+  - -0.1996226307479035
+  - -0.15263374578966982
+  - -0.08783776572373936
+  - -0.17498857742975174
+  - 0.017837329618393603
+  - -0.0931971443334692
+  - 0.013445777344228726
+  - -0.01277842439286197
+  - 0.0028923852981722884
+  - -0.01518839395622831
+  - 0.011235331894812994
+  - -0.0011247160492732034
+  - -0.06928333957499842
+  - 0.0679793982671165
+  - -0.01680373999117828
+- - -0.14883702898310852
+  - -0.3540524067946748
+  - 0.06318387586796025
+  - 0.0528874380088833
+  - 1.9554246173458882
+  - 0.05919441432951066
+  - 0.21331269803199823
+  - -0.46716304295600464
+  - 0.0385955324512227
+  - -0.019990481075268535
+  - -0.012524483416690078
+  - 0.008890902199197056
+  - -0.08922711191259411
+  - -0.04339488372270368
+  - 0.0397224957451759
+  - 0.06880165078927872
+  - 0.03411946022996325
+  - -0.03153653537808256
+  - -0.1535550408124237
+  - -0.8415517209293051
+  - -0.37972463650128213
+  - 0.018726968541126435
+  - -0.21681335626681583
+  - 0.19027438201592983
+  - 0.08172962791235
+  - -0.06943372576397178
+  - 0.01639678430956299
+  - 0.01902706188565169
+  - -0.01913547066659827
+  - 0.003747772734673724
+  - -0.04287581305191902
+  - 0.03452534260068659
+  - -0.008745020630324268
+- - 0.13135982145412503
+  - 0.06549350071986708
+  - -0.3362674437956559
+  - 0.06703028477838793
+  - 0.059194458138118494
+  - 2.074299309750956
+  - -0.04172199508136344
+  - 0.03626645657743746
+  - -0.2877465017276866
+  - 0.10549449216590595
+  - 0.05038839349842282
+  - -0.04126252164067648
+  - -0.05212985137274519
+  - -0.022464554679263504
+  - 0.021656246436974922
+  - -0.017537508982452116
+  - -0.008859310716872596
+  - 0.002264542645701729
+  - -0.08696884827251211
+  - -0.37395490266196907
+  - -0.3899937246464882
+  - -0.09414944708884812
+  - 0.18450405237955023
+  - -1.0394234267627334
+  - 0.049062985972702124
+  - -0.03830434101580936
+  - 0.007997346239316248
+  - -0.09220524735832972
+  - 0.07906918372890664
+  - -0.013560839557490132
+  - 0.03176526231001547
+  - -0.031332996205223944
+  - 0.0020366316490897382
+- - -0.10871127062195775
+  - 0.07009961222219127
+  - -0.00858509018852664
+  - -0.5359103141203787
+  - 0.21331271555544137
+  - -0.04172199946222423
+  - 1.870433254584127
+  - 0.1619491205423247
+  - -0.042174936658622326
+  - 0.007725723013807263
+  - 0.002081164878677926
+  - -0.00268413834279429
+  - 0.006496670878195165
+  - 0.0031396202716999573
+  - -0.0022196258169911933
+  - -0.01538996174173438
+  - -0.006809717880449403
+  - 0.006461488732851094
+  - 0.014092956431687816
+  - -0.01050144023943722
+  - 0.0031010536375968927
+  - -0.015359124862679867
+  - 0.011792568624742825
+  - -0.002423267666274418
+  - -0.19448072682918435
+  - -0.13857201503843106
+  - -0.0783999546739094
+  - -0.18102288021349727
+  - 0.022695121572725446
+  - -0.11443271861371594
+  - -0.8478743193994862
+  - -0.32918674612862503
+  - 0.28307913264902784
+- - -0.03141271910976068
+  - 0.03384328638531548
+  - -0.008108955786672721
+  - 0.22544254803324162
+  - -0.46716304295600464
+  - 0.03626648067217177
+  - 0.16194919063609722
+  - 1.8952055152982743
+  - 0.018950379298498653
+  - -0.0013652792456315184
+  - 0.0006883016800254842
+  - -0.0008700685223980831
+  - -0.0037510622135144777
+  - 0.0034083879973895474
+  - 0.0008411397820185487
+  - -0.015067543530656802
+  - -0.0024880403357801194
+  - 0.004816920166045298
+  - 0.08598583568304141
+  - -0.06621116457168585
+  - 0.015674740692175986
+  - 0.021979764244109138
+  - -0.018996058533887403
+  - 0.0019485386993205798
+  - -0.14236428089043643
+  - -0.8484452331767819
+  - -0.395806811484114
+  - 0.022102456821640075
+  - -0.20714521708043662
+  - 0.19194198295830447
+  - -0.3234988818156326
+  - -0.32269676372963096
+  - 0.13434574607033356
+- - 0.03622189227111809
+  - -0.02883149184143358
+  - 0.006259880424382774
+  - -0.047259985766094234
+  - 0.03859555435552661
+  - -0.2877464666808004
+  - -0.04217494542034389
+  - 0.018950405583663354
+  - 2.0132253440535077
+  - 0.0032415316884971276
+  - -0.0029105059073915207
+  - 0.0019941164904018144
+  - -0.0035593713524484302
+  - 0.0006993057178039452
+  - 0.0005813545322087194
+  - 0.01009388985597058
+  - 0.003065782232214359
+  - -0.0020597939445611926
+  - 0.04801464160636824
+  - -0.03661811703424439
+  - 0.007347081930650431
+  - -0.09426107142160974
+  - 0.07621632337813379
+  - -0.010413803309895237
+  - -0.08011221411111025
+  - -0.3940233455357394
+  - -0.3956684814240166
+  - -0.11084651969124122
+  - 0.18935503209536383
+  - -1.0502547370574407
+  - 0.2806421474124253
+  - 0.1355011630550751
+  - -0.283264618294598
+- - -0.17226757222683836
+  - 0.018120699026878143
+  - -0.07969944064637456
+  - 0.0057711406432321526
+  - -0.01999047669440775
+  - 0.10549449216590595
+  - 0.007725721918592067
+  - -0.0013652804777486139
+  - 0.0032415327837123234
+  - 0.18502772295415745
+  - -0.009734145615803044
+  - 0.07683161527516555
+  - -0.006064465557847018
+  - 0.006568725633538112
+  - -0.021962518985635192
+  - -0.006851319629663983
+  - 0.012271455849991527
+  - -0.08569076718583474
+  - 0.004595438082632981
+  - 0.0015485752822213311
+  - -0.002521918353629726
+  - -0.017857657907643883
+  - -0.008326976442458537
+  - 0.008546497543062673
+  - -0.00030129356347801295
+  - 0.00030083980213217997
+  - -0.00016020662426709475
+  - -0.0007299364910487891
+  - 0.0009478418069842911
+  - -0.0027584076232632566
+  - 0.000952205760383128
+  - -0.0003412615254241752
+  - -0.0013208514305059322
+- - 0.017040891318397706
+  - -0.20486806316865655
+  - 0.18259468049226002
+  - 0.003570328706679168
+  - -0.012524482321474881
+  - 0.05038839349842282
+  - 0.0020811659738931214
+  - 0.000688301474672635
+  - -0.0029105070026067166
+  - -0.009734148901448633
+  - 0.2090770540218242
+  - -0.20823943344003376
+  - -0.008076049498505636
+  - 0.023458002479120322
+  - -0.09716648457834053
+  - 0.003172263708220036
+  - -0.015627761436349752
+  - 0.07340648746111494
+  - 0.0023358957788098306
+  - 1.6054577733213953e-05
+  - 0.00014984036110010792
+  - -0.009781662622290441
+  - -0.0012289998390864962
+  - 0.0029930585741905435
+  - -0.00023900665598667996
+  - 5.9595386200226964e-05
+  - -0.0004178404436138276
+  - -0.0005226562684339821
+  - 0.0015173015492055699
+  - -0.0005459814087148705
+  - 0.0001529766809408152
+  - -0.0005669460864448906
+  - -0.00025228637981475485
+- - -0.07548578855733333
+  - 0.18387744909997567
+  - -1.0613887122619532
+  - -0.003024643485223827
+  - 0.008890903842019848
+  - -0.04126253040239805
+  - -0.002684138068990491
+  - -0.0008700684539471333
+  - 0.001994116901107513
+  - 0.07683163279860868
+  - -0.20823941591659062
+  - 1.1551998342342193
+  - -0.005126889613599182
+  - 0.011060596881605387
+  - -0.05222433777812205
+  - -0.0024855454355639604
+  - 0.0018513442374700612
+  - -0.010609070322379552
+  - 0.0006699854379918923
+  - 0.0012303401086824247
+  - 0.0027835126935902596
+  - 0.008252292075430339
+  - 0.00413479577352824
+  - 0.0033794748638265545
+  - 0.00012002126210455515
+  - -4.0170563922842494e-05
+  - -0.0003357504025586291
+  - 0.0028583219151507833
+  - -0.0015850499183984118
+  - 0.0009223501941441006
+  - 7.477187301107141e-05
+  - -0.000310706664282594
+  - 0.0015412240609248477
+- - -0.20918936176886804
+  - -0.1675739705538084
+  - -0.09784233749484231
+  - -0.02610072827112512
+  - -0.08922712067431568
+  - -0.05212985137274519
+  - 0.006496668687764773
+  - -0.0037510633087296727
+  - -0.0035593713524484302
+  - -0.006064455153302658
+  - -0.00807605387936642
+  - -0.005126890708814377
+  - 0.22646968465252296
+  - 0.19780122654514445
+  - 0.10188680950214933
+  - 0.021232363109292485
+  - 0.07223695096206845
+  - 0.04624037108477803
+  - -0.01753548940563096
+  - -0.008101129926490733
+  - 0.00840058859380999
+  - 0.004331955044067194
+  - 0.0024989193821243535
+  - 6.3846446870203566e-06
+  - -0.0007132045462469525
+  - 0.002972587633161005
+  - 0.0013887335528545682
+  - -0.0003608932578098892
+  - 0.00022719833666149985
+  - -0.00010994177419150815
+  - 0.0014334414692664943
+  - 0.0009923781853161666
+  - 0.0008455090061405157
+- - -0.17081444070497695
+  - -0.8417734976256052
+  - -0.3850960975250527
+  - -0.01069374359960155
+  - -0.0433948793418429
+  - -0.022464545917541937
+  - 0.003139621366915153
+  - 0.0034083869021743515
+  - 0.0006993054440001462
+  - 0.006568723443107719
+  - 0.023458011240841892
+  - 0.011060596881605387
+  - 0.1978012615920307
+  - 0.9147432877412462
+  - 0.42256833346279793
+  - -0.016505851314842283
+  - -0.060439222778537936
+  - -0.03500527466123214
+  - -0.008346950429592956
+  - 0.0008132301393787581
+  - 0.006146803288663855
+  - 0.001025262774532182
+  - 0.00023176647924341414
+  - 0.0014901756699403138
+  - -0.00228501824139585
+  - 0.0021917119303925185
+  - -0.00029699836905819083
+  - -0.0001772290577868948
+  - 6.25896360947468e-05
+  - 8.343082403324991e-05
+  - 0.0002883607148377505
+  - 0.0006983805347672461
+  - 0.0008144168050434679
+- - -0.10005680128881164
+  - -0.3871928826366577
+  - -0.38735304690689965
+  - 0.011063771910458172
+  - 0.03972248260259355
+  - 0.021656242056114137
+  - -0.0022196275967158864
+  - 0.000841139165960001
+  - 0.0005813545322087194
+  - -0.02196251460477441
+  - -0.09716648457834053
+  - -0.05222433777812205
+  - 0.10188682702559246
+  - 0.42256833346279793
+  - 0.40779940035529116
+  - 0.006394691558055852
+  - 0.016568781284780957
+  - 0.006096743192491681
+  - 0.00945873513614679
+  - 0.0046590876089553325
+  - 0.000988943864265762
+  - -0.0028728217429325165
+  - 0.0003635607228703456
+  - 0.002688074820011994
+  - -0.0012544894668491443
+  - -0.0006322220757840379
+  - 0.0002270413444082689
+  - 2.5486744266390064e-05
+  - -0.0005125689257744524
+  - -0.0003124509998348435
+  - -0.00046324806563400624
+  - 0.0007807860320243257
+  - -0.00014803214369901269
+- - -0.7114641978256234
+  - 0.46003681938371255
+  - -0.09257255624985503
+  - -0.06913977000540408
+  - 0.06880163326583559
+  - -0.017537512268097705
+  - -0.015389962836949576
+  - -0.015067543530656802
+  - 0.010093888760755386
+  - -0.006851322915309571
+  - 0.00317226261300484
+  - -0.002485545983171558
+  - 0.021232360918862096
+  - -0.016505856790918264
+  - 0.006394686629587471
+  - 0.7783125585982582
+  - -0.5037079032362287
+  - 0.09741426606425092
+  - 0.0027463991362482966
+  - -0.0008436522741287916
+  - -0.0028434450595378772
+  - 0.0038584121951704678
+  - 0.0006582371330368977
+  - 0.0016579033594229366
+  - 0.0008759680359524596
+  - -0.0001000703001583553
+  - 0.00036154867565365916
+  - 0.001247376865563458
+  - -0.0007761735332269793
+  - -0.00010923791018805906
+  - -0.005427887058268615
+  - 0.004332258144872647
+  - -0.000373992510708972
+- - 0.46568886577893975
+  - -0.5595735862123672
+  - 0.07895509735238475
+  - -0.04178834321792838
+  - 0.03411945365867207
+  - -0.008859315645340978
+  - -0.006809721713702589
+  - -0.002488041157191516
+  - 0.0030657800417839675
+  - 0.012271454754776331
+  - -0.015627758150704163
+  - 0.0018513436898624632
+  - 0.07223695972379
+  - -0.060439222778537936
+  - 0.01656877799913537
+  - -0.5037078681893424
+  - 0.597204759779335
+  - -0.08970708778174749
+  - 0.002477409081873948
+  - 0.002542179834753057
+  - -0.0014087423130714554
+  - 0.0027741691389506153
+  - 0.0015696748767732905
+  - -0.001481145346846684
+  - -0.0008338136137696707
+  - 0.0010457309090727812
+  - 0.0009396141397273244
+  - -0.0002512348534375713
+  - -0.00046582811883164336
+  - -0.0002783318806275118
+  - -0.0020577482194772336
+  - 0.002112707760828068
+  - 0.00035399846744627896
+- - -0.09512475812506156
+  - 0.08011643726090546
+  - -0.18274601294716258
+  - 0.03161466583972452
+  - -0.03153653318765217
+  - 0.0022645518181289943
+  - 0.006461488732851094
+  - 0.0048169190708301024
+  - -0.0020597929862478962
+  - -0.08569077594755631
+  - 0.07340649622283651
+  - -0.01060906813194916
+  - 0.04624035356133489
+  - -0.03500526808994097
+  - 0.006096737168808104
+  - 0.09741426606425092
+  - -0.0897070614965828
+  - 0.1823901643874467
+  - -0.002170802629480839
+  - 0.00026894650245757587
+  - 0.000804654809748057
+  - -0.0015268764680553388
+  - -0.0019772557893635153
+  - 0.0007607363381394933
+  - -0.0009167602842354027
+  - 0.0011087433624058936
+  - 2.6717277363968917e-06
+  - 0.0012537348635791995
+  - -0.0005393024441957934
+  - 0.0012053474348148964
+  - 0.002445475070996985
+  - -0.0009521087653873449
+  - 0.0018900098516464513
+- - -0.02692325240665591
+  - -0.09208547462451093
+  - -0.05096611951423672
+  - -0.19962261322446037
+  - -0.15355507585930994
+  - -0.08696887455767682
+  - 0.014092942193890269
+  - 0.08598581815959828
+  - 0.04801464160636824
+  - 0.004595435892202589
+  - 0.0023358955050060315
+  - 0.0006699845481295458
+  - -0.01753548392955498
+  - -0.008346948786770161
+  - 0.00945873513614679
+  - 0.0027464013266786883
+  - 0.002477408808070149
+  - -0.002170804683009331
+  - 0.2344811750484861
+  - 0.1650180361852144
+  - 0.09042712606011089
+  - -0.004818335184078344
+  - -0.009630760586959851
+  - -0.006113188396265052
+  - -0.013941771830836695
+  - 0.014074252346572991
+  - -0.0029385757252537053
+  - 0.0035570473058028247
+  - -0.0032872804700508156
+  - -0.000714260675950506
+  - 0.003368449606253674
+  - -0.0029858914859488637
+  - 0.0013013338743043863
+- - -0.01145152627925972
+  - -0.038671649907334675
+  - -0.02102258778110867
+  - -0.1526337107427836
+  - -0.8415518611168502
+  - -0.37395483256819656
+  - -0.010501434763361241
+  - -0.06621116019082507
+  - -0.03661811703424439
+  - 0.0015485756929270295
+  - 1.6054577733213953e-05
+  - 0.0012303395610748268
+  - -0.008101128283667939
+  - 0.0008132319191034513
+  - 0.004659087061347734
+  - -0.0008436530955401884
+  - 0.0025421781919302633
+  - 0.00026894660513400047
+  - 0.16501800113832812
+  - 0.921552266899046
+  - 0.41204301753209105
+  - 0.004937029678536807
+  - 0.022739727497222258
+  - 0.00858369762240511
+  - 0.013415110223529569
+  - -0.00578050199511873
+  - 0.0034207477746785783
+  - -0.002153971909958526
+  - 0.0014246868665984216
+  - 0.0019186935376259132
+  - 0.0007667181297354583
+  - 0.003127007225896885
+  - -0.0005289291134682459
+- - 0.010731751947758527
+  - 0.04017870106371843
+  - 0.020802267721019153
+  - -0.08783776572373936
+  - -0.37972463650128213
+  - -0.3899937246464882
+  - 0.0031010561018310835
+  - 0.015674749453897553
+  - 0.007347086859118813
+  - -0.002521918079825927
+  - 0.00014983965947787308
+  - 0.002783512145982662
+  - 0.008400586950987195
+  - 0.006146804383879051
+  - 0.0009889455070885558
+  - -0.002843445880949274
+  - -0.0014087414916600586
+  - 0.0008046557680613533
+  - 0.09042712606011089
+  - 0.41204294743831854
+  - 0.4069010084727131
+  - -0.021737956061876933
+  - -0.09644592059668312
+  - -0.05561575924930501
+  - -0.0014902827272257086
+  - 0.004407446310890937
+  - 0.004017834457117218
+  - 0.0020880333838768357
+  - 0.00030800401543397074
+  - 0.002261935896633693
+  - 0.001682826487125528
+  - -0.0013292320171846203
+  - -0.00029769122957146903
+- - 0.005500348138449225
+  - -0.02338251367653077
+  - 0.10745647819120506
+  - -0.17498857742975174
+  - 0.018726946636822516
+  - -0.09414939451851871
+  - -0.015359131433971043
+  - 0.02197976643453953
+  - -0.0942610801833313
+  - -0.017857661193289468
+  - -0.009781662622290441
+  - 0.008252292075430339
+  - 0.00433195613928239
+  - 0.0010252635274926292
+  - -0.0028728209215211197
+  - 0.0038584121951704678
+  - 0.002774169960362012
+  - -0.0015268755097420424
+  - -0.004818341207761922
+  - 0.004937029678536807
+  - -0.02173796044273772
+  - 0.207096764760172
+  - -0.02535181573933818
+  - 0.09738112047156355
+  - 0.0038347900462186533
+  - -0.0015671044067086172
+  - 0.002450784400462695
+  - -0.013795948308369286
+  - 0.013902717552167675
+  - -0.0012800230401215258
+  - 0.0021973976031799043
+  - -0.003262807065088022
+  - 0.0002875587435105851
+- - 0.002540093449804952
+  - -0.011339418956596731
+  - 0.04696949526840624
+  - 0.01783733290403919
+  - -0.21681337379025897
+  - 0.18450403485610709
+  - 0.01179257738646439
+  - -0.018996049772165836
+  - 0.07621632337813379
+  - -0.008326975894850938
+  - -0.0012289999759883957
+  - 0.00413479577352824
+  - 0.002498922120162343
+  - 0.00023176735199302332
+  - 0.0003635605175174964
+  - 0.0006582356955669531
+  - 0.0015696748767732905
+  - -0.001977255241755917
+  - -0.009630761682175047
+  - 0.02273972968765265
+  - -0.09644591183496155
+  - -0.025351820120198962
+  - 0.2275338483071458
+  - -0.21476985994578038
+  - -0.0033866767251507024
+  - 0.0015552875823529318
+  - 0.0003976236609606773
+  - 0.01285455608677149
+  - -0.008035095569079404
+  - 0.00254382813362282
+  - -0.0014854791133766853
+  - 0.0027826496640159255
+  - -0.0019366907982337118
+- - -0.001417236391424814
+  - 0.007768396978698586
+  - -0.03894059533168979
+  - -0.09319710928658294
+  - 0.19027438201592983
+  - -1.0394230762938708
+  - -0.002423256987926258
+  - 0.0019485371933996853
+  - -0.010413803309895237
+  - 0.008546496995455075
+  - 0.0029930583003867444
+  - 0.0033794748638265545
+  - 6.384397621873636e-06
+  - 0.00149017662825361
+  - 0.002688075093815793
+  - 0.0016579036332267354
+  - -0.0014811460313561816
+  - 0.0007607362696885436
+  - -0.006113190586695444
+  - 0.008583699265227902
+  - -0.05561575924930501
+  - 0.09738110294812041
+  - -0.21476984242233724
+  - 1.128358054885983
+  - -4.3488137600279506e-05
+  - 0.0019626903855719303
+  - 0.0020126735428765952
+  - -0.00198240781854672
+  - 0.0011992830913735437
+  - 0.006093803634906004
+  - -0.0024151608833946937
+  - 3.0760002220678384e-05
+  - 0.001100719473626306
+- - 0.007531971231546415
+  - 0.0027691193754863235
+  - 0.0017719011604158715
+  - 0.013445780629874313
+  - 0.08172964543579313
+  - 0.04906299911528447
+  - -0.19448074435262747
+  - -0.14236427212871486
+  - -0.08011223163455339
+  - -0.00030129366615443755
+  - -0.00023900674155036714
+  - 0.00012002121932271156
+  - -0.0007132045462469525
+  - -0.0022850183782977497
+  - -0.0012544894668491443
+  - 0.0008759682413053087
+  - -0.0008338136137696707
+  - -0.0009167605580392016
+  - -0.01394177840212787
+  - 0.013415112413959962
+  - -0.0014902830010295077
+  - 0.0038347903200224524
+  - -0.0033866761775431043
+  - -4.348820605122925e-05
+  - 0.20556476022076584
+  - 0.14188266657935003
+  - 0.08991521371584635
+  - -0.006402360802464832
+  - -0.01039255503988044
+  - -0.004865242703309247
+  - -0.01541394476409323
+  - -0.08029517638086911
+  - -0.052187634926478536
+- - -0.004063944659685539
+  - 0.003400285595370607
+  - 0.0009413141190641416
+  - -0.01277842439286197
+  - -0.06943372576397178
+  - -0.03830434101580936
+  - -0.13857202380015263
+  - -0.8484453032705545
+  - -0.3940233455357394
+  - 0.00030083980213217997
+  - 5.9595373365673896e-05
+  - -4.0170683712004543e-05
+  - 0.0029725870855534073
+  - 0.0021917124780001167
+  - -0.0006322222126859374
+  - -0.00010007062530036659
+  - 0.001045730977523731
+  - 0.0011087430886020948
+  - 0.014074254537003384
+  - -0.005780502542726327
+  - 0.00440744548947954
+  - -0.0015671037221991198
+  - 0.0015552860764320377
+  - 0.001962689564160533
+  - 0.14188264029418535
+  - 0.9294511341259889
+  - 0.43421956566173076
+  - 0.004889215321123736
+  - 0.024315928350641954
+  - 0.011483289710369927
+  - -0.007037994131329211
+  - -0.03836015756305095
+  - -0.021122962063378454
+- - 0.0002826297446343738
+  - -0.0004675882665532831
+  - -0.0005297173261545133
+  - 0.002892387214798881
+  - 0.016396778833487013
+  - 0.007997341310847866
+  - -0.0783999546739094
+  - -0.3958068815778865
+  - -0.3956685515177892
+  - -0.0001602066071543573
+  - -0.00041784047783930247
+  - -0.0003357502314312548
+  - 0.001388733279050769
+  - -0.00029699836905819083
+  - 0.0002270413444082689
+  - 0.0003615486072027094
+  - 0.0009396143450801736
+  - 2.6715900323378423e-06
+  - -0.002938575177646107
+  - 0.0034207469532671815
+  - 0.004017834457117218
+  - 0.0024507822100323035
+  - 0.00039762444814659927
+  - 0.002012673269072796
+  - 0.08991520495412479
+  - 0.434219600708617
+  - 0.4143432848653644
+  - -0.02021450296272004
+  - -0.0968866527149386
+  - -0.052753436239239955
+  - 0.004421957364628427
+  - 0.038501650604633945
+  - 0.020686507855677987
+- - 0.006117220978616194
+  - -0.0008571581256693357
+  - -0.005086050681768516
+  - -0.0151883961466587
+  - 0.01902707721866443
+  - -0.09220522107316502
+  - -0.18102288021349727
+  - 0.022102437107766545
+  - -0.11084649340607652
+  - -0.000729936011892141
+  - -0.0005226557208263843
+  - 0.0028583213675431856
+  - -0.00036089363429011277
+  - -0.0001772290064486825
+  - 2.5486665119979427e-05
+  - 0.0012473767286615585
+  - -0.00025123473364840925
+  - 0.0012537348635791995
+  - 0.003557046210587629
+  - -0.0021539709516452295
+  - 0.0020880335207787352
+  - -0.013795949403584482
+  - 0.01285455061069551
+  - -0.001982408776860016
+  - -0.006402356969211647
+  - 0.0048892169639465285
+  - -0.02021450515315043
+  - 0.1912472835787124
+  - -0.038023571648199785
+  - 0.12825571873742286
+  - 0.015331478345490882
+  - -0.01688746700247106
+  - 0.0958534266991683
+- - -0.004372068395830606
+  - 0.0016750761967920548
+  - -0.0007527789836830537
+  - 0.011235336275673776
+  - -0.01913547066659827
+  - 0.07906917496718507
+  - 0.02269510404928231
+  - -0.20714516451010723
+  - 0.1893549620015913
+  - 0.0009478416016314419
+  - 0.0015173014123036706
+  - -0.0015850500553003114
+  - 0.00022719794306853884
+  - 6.258939223823836e-05
+  - -0.0005125689942254021
+  - -0.0007761732594231804
+  - -0.0004658279134787942
+  - -0.0005393026837741175
+  - -0.003287280743854614
+  - 0.001424686729696522
+  - 0.0003080041865613451
+  - 0.013902718647382871
+  - -0.008035093378649015
+  - 0.00119928404968684
+  - -0.010392548468589264
+  - 0.024315930541072346
+  - -0.09688668776182487
+  - -0.038023571648199785
+  - 0.2184754022777171
+  - -0.21500879209290827
+  - 0.007843437290665436
+  - -0.012689352731413415
+  - 0.04535369362393479
+- - 0.0009636258430341146
+  - -0.0015278818756051344
+  - 0.002701023823076395
+  - -0.0011247197456244894
+  - 0.003747771091850931
+  - -0.013560845033566112
+  - -0.11443270985199437
+  - 0.19194198295830447
+  - -1.0502545267761232
+  - -0.0027584076232632566
+  - -0.0005459816140677196
+  - 0.0009223508786535981
+  - -0.00010994164584597739
+  - 8.343082403324991e-05
+  - -0.0003124511025112681
+  - -0.00010923795296990265
+  - -0.0002783320517548862
+  - 0.0012053472979129968
+  - -0.0007142608813033553
+  - 0.001918694085233511
+  - 0.002261936170437492
+  - -0.001280023724631023
+  - 0.002543828955034217
+  - 0.006093803087298406
+  - -0.0048652432509168455
+  - 0.011483289710369927
+  - -0.05275343185837917
+  - 0.12825574502258755
+  - -0.21500887971012395
+  - 1.1394560719851852
+  - -0.003824810445354016
+  - 0.0056419769867165044
+  - -0.0357591507082867
+- - -0.011075230051837215
+  - 0.018169326581574136
+  - -0.005453542474231536
+  - -0.06928333957499842
+  - -0.042875799909336675
+  - 0.031765260119585075
+  - -0.8478744595870313
+  - -0.3234988467687463
+  - 0.2806421123655391
+  - 0.0009522056919321782
+  - 0.00015297635579880392
+  - 7.477210403302679e-05
+  - 0.001433440784756997
+  - 0.0002883602356811023
+  - -0.00046324758647735807
+  - -0.005427888153483811
+  - -0.0020577484932810326
+  - 0.0024454756186045833
+  - 0.003368450153861271
+  - 0.0007667175136769107
+  - 0.0016828263502236284
+  - 0.002197395412749512
+  - -0.0014854796609842832
+  - -0.0024151617048060905
+  - -0.01541393928801725
+  - -0.007037994678936809
+  - 0.004421952162356247
+  - 0.015331477250275685
+  - 0.007843439481095827
+  - -0.003824808802531222
+  - 0.9257918186370389
+  - 0.34973508601605463
+  - -0.3088756736612256
+- - 0.009920269771832356
+  - -0.010019856594376321
+  - 0.0030339561000341884
+  - 0.0679793982671165
+  - 0.03452533821982581
+  - -0.03133300277651512
+  - -0.3291867811755113
+  - -0.3226967286827447
+  - 0.1355011280081888
+  - -0.00034126159387512495
+  - -0.0005669460864448906
+  - -0.0003107065958316442
+  - 0.0009923781168652169
+  - 0.0006983807401200953
+  - 0.0007807860320243257
+  - 0.004332259787695441
+  - 0.002112707760828068
+  - -0.0009521089022892444
+  - -0.002985892581164059
+  - 0.003127008868719679
+  - -0.0013292316064789217
+  - -0.003262806517480424
+  - 0.0027826493902121264
+  - 3.0760002220678384e-05
+  - -0.08029517638086911
+  - -0.03836014880132938
+  - 0.038501650604633945
+  - -0.016887470288116647
+  - -0.012689356017059004
+  - 0.0056419780819317
+  - 0.34973508601605463
+  - 0.34108702150137393
+  - -0.14956525070941534
+- - -0.0018050939842585707
+  - 0.0012832567998891894
+  - 0.0011609762970756956
+  - -0.01680374327682387
+  - -0.008745017892286277
+  - 0.0020366283634441506
+  - 0.2830791676959141
+  - 0.13434569350000417
+  - -0.283264618294598
+  - -0.0013208510198002338
+  - -0.0002522863284765425
+  - 0.0015412236502191493
+  - 0.0008455092114933649
+  - 0.0008144172157491662
+  - -0.00014803197257163832
+  - -0.00037399210000327353
+  - 0.00035399846744627896
+  - 0.0018900102623521497
+  - 0.0013013353802252805
+  - -0.0005289284631842234
+  - -0.00029769167450264237
+  - 0.000287557990550138
+  - -0.0019366907982337118
+  - 0.0011007203634886525
+  - -0.05218763054561776
+  - -0.021122964253808846
+  - 0.020686507855677987
+  - 0.09585341793744673
+  - 0.04535369362393479
+  - -0.035759148517856304
+  - -0.3088756736612256
+  - -0.14956525070941534
+  - 0.29105340325177503
+hessian_method: analytic
+modes:
+- - - 0.005631214560918017
+    - 0.012150752894011846
+    - 0.027555822898613944
+  - - -3.7800909822784024e-05
+    - -4.031045139227224e-05
+    - -0.00020780009168760096
+  - - -0.005593772669826713
+    - -0.012105753554959102
+    - -0.027377536203532574
+  - - -0.10630702607788275
+    - 0.3967786905404905
+    - 0.11715050880872656
+  - - 0.19588864016216115
+    - -0.2027445791097142
+    - 0.3211138679560063
+  - - -0.06670910369374566
+    - -0.14472642762580065
+    - -0.32630391619094307
+  - - 0.0077625735830650884
+    - -0.001057664559470316
+    - -0.0015749408083042616
+  - - -0.007927127323633208
+    - 0.0008643859531801062
+    - 0.0008348924113107298
+  - - 0.15428437855913973
+    - 0.15232272445286998
+    - -0.36976976307429743
+  - - -0.2438565686115664
+    - -0.3457994387149727
+    - -0.06991803289692304
+  - - 0.06686851135284312
+    - 0.14430643780380428
+    - 0.3288190558248184
+- - - 0.007104787623765609
+    - 0.015350679161216414
+    - 0.03472806666575176
+  - - -0.016928098570945984
+    - -0.036408987866509965
+    - -0.08245186914665859
+  - - 0.007181988962629373
+    - 0.015385213961209458
+    - 0.03487292714743741
+  - - 0.22231117980935278
+    - -0.2731102348952077
+    - -0.04176988165219262
+  - - -0.2607498633388042
+    - 0.18896581180389868
+    - -0.1478408536494534
+  - - 0.08404010457686559
+    - 0.18235728486077815
+    - 0.41192449247528834
+  - - -0.0227411808590234
+    - 0.02093524868566458
+    - -0.1852229771125306
+  - - -0.03724998222176729
+    - -0.14987579374729398
+    - -0.10683896213091003
+  - - 0.25457957223241945
+    - 0.1121343302447901
+    - -0.21686812576088094
+  - - -0.2921770566970914
+    - -0.19456855442571788
+    - 0.029101271681989147
+  - - 0.08346035978816993
+    - 0.18076065843657457
+    - 0.4106418849882745
+- - - -0.16328135218050524
+    - 0.0753512968109333
+    - 0.0001891044694761836
+  - - -0.013136432767668982
+    - -0.15433472667154519
+    - 0.07084376675850919
+  - - 0.1718490390350976
+    - 0.025411882150438433
+    - -0.046451628147527985
+  - - -0.37176878012327574
+    - 0.13000860337781617
+    - 0.026018534684150916
+  - - -0.37452670321269255
+    - 0.12441495355903595
+    - 0.014600471407928849
+  - - 0.05024408116247686
+    - 0.3084702020845817
+    - -0.14667862581612143
+  - - -0.013939467784802654
+    - -0.13993076806436622
+    - 0.049133993807090395
+  - - -0.008894702648102376
+    - -0.12873871369197498
+    - 0.07425996307748091
+  - - 0.3837137121239087
+    - 0.011941266102277057
+    - -0.09106185111460362
+  - - 0.3867299262184881
+    - 0.016519246897984133
+    - -0.07923864833791944
+  - - 0.002881623908804694
+    - 0.3156563402375164
+    - -0.13993593159627501
+- - - 0.0032113067888271747
+    - 0.006940132653728242
+    - 0.015594301001863533
+  - - 0.014025966129370735
+    - 0.030388941973155937
+    - 0.06881360227443845
+  - - 0.003213584875271284
+    - 0.006849474626079832
+    - 0.015657799427741512
+  - - -0.2415665023849816
+    - -0.19492026759245998
+    - -0.01261648788062069
+  - - 0.1923898710536964
+    - 0.08888957268720703
+    - -0.22712497446886637
+  - - -0.02171795319411242
+    - -0.0473032093615463
+    - -0.10744124449765928
+  - - -0.015453314691672078
+    - 0.30815487913687317
+    - -0.44071561012138255
+  - - -0.08653555795848908
+    - -0.5279065138021827
+    - -0.05707811693361854
+  - - -0.21234678710809782
+    - 0.14953604982652421
+    - -0.17069842230228183
+  - - 0.16317857011098458
+    - -0.2551968731340247
+    - -0.06925227222362776
+  - - -0.021634092650104422
+    - -0.04767085509903223
+    - -0.10742322393133417
+- - - 0.21117521820164714
+    - 0.020616458630460032
+    - -0.052538966468509245
+  - - -0.014525095853779311
+    - -0.17014044811141937
+    - 0.07807762441967799
+  - - -0.20246908190934806
+    - 0.08222602925939394
+    - 0.005365976340871249
+  - - 0.008751211562400092
+    - 0.11194248025152624
+    - -0.021146682082383586
+  - - -0.003417542543867757
+    - 0.08916402253208092
+    - -0.06773506649912987
+  - - 0.4767183469758315
+    - 0.30463138771613935
+    - -0.23146487242177033
+  - - -0.015341192076242328
+    - -0.16882609149891598
+    - 0.07763818523453747
+  - - -0.01301327319695154
+    - -0.16914991313874225
+    - 0.07735848746852834
+  - - 0.00888148200889443
+    - 0.08906940924230722
+    - -0.07129937743267728
+  - - 0.020882939775247893
+    - 0.10755173896080839
+    - -0.022619583676851244
+  - - -0.41412514384168264
+    - 0.437517561392357
+    - -0.108980656544314
+- - - -0.012348239234429945
+    - -0.025871559469686046
+    - -0.058600954322049134
+  - - 2.3459223576805378e-05
+    - 0.0001953994566194519
+    - -0.00011349545672916557
+  - - 0.012299104659783414
+    - 0.025795765668592322
+    - 0.05865522235143968
+  - - 0.3375538455418812
+    - 0.22263041897742894
+    - -0.02526674263106448
+  - - -0.28958546880136266
+    - -0.12116919296822277
+    - 0.2555252862139187
+  - - 0.035358944203946224
+    - 0.07863426962475412
+    - 0.1800817612740658
+  - - -0.35037620187268276
+    - 0.052213389595338146
+    - 0.04880774516673313
+  - - 0.35063017482542524
+    - -0.052074648047319434
+    - -0.048846188783378805
+  - - -0.3006256849962714
+    - 0.20922110419717801
+    - -0.17296476114512227
+  - - 0.2528574926300033
+    - -0.31078857820815037
+    - -0.05721198721808185
+  - - -0.03550716240227034
+    - -0.08009194524295024
+    - -0.17941937812532036
+- - - 0.021460209900851426
+    - -0.07746141029727176
+    - 0.02977990962101216
+  - - 0.03320895475258708
+    - -0.005010981677863945
+    - -0.004522925513839806
+  - - 0.03377890123348844
+    - 0.06930288908080913
+    - -0.0374669229101303
+  - - -0.30837963382298933
+    - 0.055964830804868734
+    - 0.07933917510286437
+  - - -0.32310765543056225
+    - 0.026114827532432945
+    - 0.01359221653822011
+  - - 0.3453525689214714
+    - 0.27938573769055347
+    - -0.19404657085362365
+  - - -0.21383687871321153
+    - 0.03186498943279984
+    - 0.029520133327029824
+  - - -0.21371108812964806
+    - 0.0314541997952603
+    - 0.029680807124908292
+  - - -0.30759250450489756
+    - 0.06707578915910213
+    - 0.07410234812734805
+  - - -0.321925966901961
+    - 0.03868495464600644
+    - 0.00766686189820563
+  - - 0.2892827861930283
+    - -0.3736218178866618
+    - 0.10563468643576972
+- - - 0.13375842446435793
+    - 0.07559500526720798
+    - -0.06066030254322449
+  - - -0.24119610129305402
+    - 0.035812494389278984
+    - 0.033361663297846435
+  - - 0.11772827539318408
+    - -0.11291606086863831
+    - 0.025886562307953317
+  - - 0.18116859380392902
+    - 0.1036029448032912
+    - -0.06273745904210636
+  - - 0.1749106825833568
+    - 0.0893448142434929
+    - -0.09537646825375085
+  - - 0.15658987592632836
+    - 0.09926558895613129
+    - -0.076254083704548
+  - - -0.5430097521607271
+    - 0.08036480894272909
+    - 0.07600840425973876
+  - - -0.5428658653370219
+    - 0.08154241509346852
+    - 0.07548794102327988
+  - - 0.16029380684876585
+    - -0.13905356912475836
+    - 0.048661271984380555
+  - - 0.1542528371868238
+    - -0.1537974370650743
+    - 0.016147738250621588
+  - - 0.13604039718221025
+    - -0.1432940413263152
+    - 0.034888504783384296
+- - - 0.024806558938812638
+    - -0.12445380850804083
+    - 0.04975248951815866
+  - - 0.014766788773082707
+    - 0.17354336113171862
+    - -0.07960558942700548
+  - - -0.045085924162330974
+    - -0.11399886760730887
+    - 0.059623558694423186
+  - - -0.34637783996157273
+    - 0.0737205766659756
+    - 0.11300295581459605
+  - - -0.37205019175621756
+    - 0.019279191487715105
+    - -0.006973044780074547
+  - - 0.3054451695749148
+    - 0.1967821245299298
+    - -0.1487145268088218
+  - - 0.01619461883249772
+    - 0.16655025418297945
+    - -0.06290302718827837
+  - - 0.011054471123778487
+    - 0.1566107652811501
+    - -0.08533866222163511
+  - - 0.3453659977536052
+    - -0.08618896913310269
+    - -0.10718191429409071
+  - - 0.3707349852054372
+    - -0.03445035803816438
+    - 0.014075690225496587
+  - - -0.26468114356392897
+    - 0.2811346910834302
+    - -0.07070257042334027
+- - - 0.021518037698776627
+    - 0.04660991880777255
+    - 0.10578536831022944
+  - - -0.032796056496685246
+    - -0.0714863120099784
+    - -0.1619375569436366
+  - - 0.02153208163943067
+    - 0.046742695034381936
+    - 0.10574128454906383
+  - - -0.2753247126858785
+    - -0.2406385872697566
+    - 0.055027146152701954
+  - - 0.2385606544205003
+    - 0.163520608591999
+    - -0.22942724089651706
+  - - -0.042613623880777135
+    - -0.09275526659242993
+    - -0.20983075653544106
+  - - -0.009816517146242586
+    - -0.29080722019800204
+    - 0.24042739486936301
+  - - 0.04617122471047407
+    - 0.36944526276078243
+    - -0.06250283944491525
+  - - -0.23480551095442592
+    - 0.23454723645414663
+    - -0.16304886231140625
+  - - 0.19808596747141174
+    - -0.3112528896863902
+    - -0.011523918781591607
+  - - -0.04244155811514257
+    - -0.09261088146736024
+    - -0.21000845384877334
+- - - -0.01350636487326524
+    - -0.029004821079466905
+    - -0.06589727526949377
+  - - 5.821818119291491e-05
+    - -3.0355683191815884e-05
+    - 1.7330553814637577e-05
+  - - 0.013480492562756562
+    - 0.029114674501432014
+    - 0.06583258930433884
+  - - 0.13773790417709855
+    - 0.12543910387525198
+    - -0.04235690602719027
+  - - -0.12340280083163184
+    - -0.09599395519392578
+    - 0.10940740240719178
+  - - 0.019295348229642774
+    - 0.042487619294217134
+    - 0.09655604881426012
+  - - 0.6275177551211105
+    - -0.09366699176527028
+    - -0.08674615099175635
+  - - -0.6278540675939449
+    - 0.09291549724596194
+    - 0.0871671866234368
+  - - -0.11577561733313534
+    - 0.13174776897328933
+    - -0.07570430182502115
+  - - 0.10142842642021867
+    - -0.16121676845620042
+    - 0.008710503317481924
+  - - -0.019332371059188048
+    - -0.04265954316023448
+    - -0.0964695106461724
+- - - 0.0020907875262319423
+    - -0.051119912753511
+    - 0.022179072875926766
+  - - -0.16435957047339134
+    - 0.024427183297236307
+    - 0.02273865220192205
+  - - 0.010616920068187147
+    - 0.04928026288297325
+    - -0.023837038522862633
+  - - 0.10953282839973096
+    - 0.1538919126397414
+    - 0.046652134786982324
+  - - 0.06449241256040242
+    - 0.055499219623808986
+    - -0.17494472662101807
+  - - 0.21356753477471144
+    - 0.17096441811067467
+    - -0.11909911123224527
+  - - 0.552816950149839
+    - -0.08237803368836501
+    - -0.076712049448493
+  - - 0.552425289803532
+    - -0.08196179335832965
+    - -0.07676203456773557
+  - - 0.08971734793375943
+    - -0.07901895896217549
+    - 0.15354808736472153
+  - - 0.04501041860239215
+    - -0.17661863677005618
+    - -0.06855743238914085
+  - - 0.1794714688067197
+    - -0.22952382599616797
+    - 0.06468453070619593
+- - - 0.1040922018762606
+    - 0.0208031159960534
+    - -0.030538475909204093
+  - - -0.08929736730667734
+    - 0.013256062247688221
+    - 0.012341170403934405
+  - - 0.09797578102939013
+    - -0.05092068246350521
+    - 0.0024076675820948394
+  - - -0.39032770497662544
+    - -0.039263495586421004
+    - 0.0014613603441266318
+  - - -0.35767039164106607
+    - 0.028871135014223087
+    - 0.1560191766194048
+  - - -0.17883252950225625
+    - -0.26513569030516926
+    - 0.15492111968926428
+  - - 0.22010759534376023
+    - -0.03282563961533227
+    - -0.030598314990878284
+  - - 0.22003853375644686
+    - -0.032620383442443626
+    - -0.03061407003724337
+  - - -0.3799752480418119
+    - 0.08089557654898485
+    - -0.05386595752051528
+  - - -0.34748055410525763
+    - 0.14901511268158946
+    - 0.10075357714140092
+  - - -0.12959766111024357
+    - 0.3119795823073276
+    - -0.10993270365106295
+- - - 0.08736452775578199
+    - 0.04371153120771786
+    - -0.03724826419593405
+  - - -0.0008970759622471437
+    - -0.010962068704001305
+    - 0.005016187473728927
+  - - -0.07783461934868116
+    - 0.06836223026194115
+    - -0.01418609668235257
+  - - -0.3750592146486679
+    - -0.1457891151800137
+    - -0.0342672015035242
+  - - -0.3162470064427792
+    - -0.020395710164413414
+    - 0.24918550596587608
+  - - -0.22932230200630765
+    - -0.2832283086806548
+    - 0.17302137027387515
+  - - -0.0013853272071562394
+    - -0.021261518361810054
+    - 0.014123954143035078
+  - - -0.0026875061483390005
+    - -0.02443551321734515
+    - 0.00689357732710196
+  - - 0.35232259716837827
+    - -0.12027873136136125
+    - 0.15649681356707923
+  - - 0.29374720495131723
+    - -0.24509525464532983
+    - -0.12729597052867145
+  - - 0.17576553201694944
+    - -0.3443298779608126
+    - 0.11494580071767091
+- - - 0.006448913131883795
+    - 0.014764124895346658
+    - 0.03229904672961332
+  - - -8.372260940764336e-05
+    - -0.0011388289721784722
+    - 0.0005035123488834809
+  - - -0.006349222655679019
+    - -0.013947716356364898
+    - -0.03269560690180354
+  - - 0.31343622616602856
+    - -0.15798819540892814
+    - -0.04049098916843087
+  - - -0.326201381106414
+    - 0.11676239286205746
+    - -0.021300504707579365
+  - - -0.08908932482326243
+    - -0.1960182292529093
+    - -0.4513712647454032
+  - - 0.05022953091122556
+    - -0.0006431648662637617
+    - -0.020059102725239294
+  - - -0.04852267084429394
+    - 0.02178612417481785
+    - 0.01038450005827757
+  - - -0.32953728601411725
+    - -0.027282466140896376
+    - 0.1255725306776829
+  - - 0.340173002794671
+    - 0.04523251017847735
+    - -0.05304411488141678
+  - - 0.0893216350113009
+    - 0.20199288542103147
+    - 0.4490345381565307
+- - - 0.011085957550192259
+    - -0.013963663688946814
+    - 0.005079496362976523
+  - - 0.0037087600369323103
+    - 0.043945969081724566
+    - -0.020154836612279476
+  - - -0.013240655034463495
+    - -0.011270312777705613
+    - 0.006515441239040051
+  - - 0.0044510342511978294
+    - 0.27859987925891183
+    - 0.0623724228040898
+  - - -0.0750136432000822
+    - 0.15163843662496534
+    - -0.24093551621317452
+  - - -0.10956573915191409
+    - -0.13021168749296527
+    - 0.06466731758900372
+  - - 0.030162925970273903
+    - -0.2549493352859977
+    - 0.4805177237274908
+  - - -0.09609409163993649
+    - -0.5217014607717274
+    - -0.12416045252078274
+  - - 0.03092839386524745
+    - 0.1328490886587292
+    - -0.2515037582596043
+  - - 0.11066650063908899
+    - 0.26889206951474653
+    - 0.04841190503481249
+  - - 0.08594691557563633
+    - -0.14808300568486824
+    - 0.06262732908049366
+- - - -0.007392875120595542
+    - 0.03247905855636397
+    - -0.013036974290650538
+  - - -0.040506451027851845
+    - 0.005875342778614686
+    - 0.0054227875512517665
+  - - -0.012707402023024322
+    - -0.02965447064236363
+    - 0.01544106724028122
+  - - -0.014529446687599824
+    - -0.4447289229164924
+    - -0.10614972894619724
+  - - 0.0902597792616559
+    - -0.22671258787847545
+    - 0.38850890716046865
+  - - 0.15119932033506808
+    - 0.18380502332916482
+    - -0.10946608801290728
+  - - 0.09570740468095232
+    - -0.01440190908124986
+    - -0.013560946396712226
+  - - 0.0958178195058926
+    - -0.01344222948545278
+    - -0.013352880055456921
+  - - 0.041037224268917184
+    - 0.20772215435129437
+    - -0.40533626660111355
+  - - 0.14598553733207303
+    - 0.4257081193162248
+    - 0.08922366681185717
+  - - 0.11669241295735298
+    - -0.2216151908383858
+    - 0.07687077483361351
+- - - 0.005944586844190587
+    - 0.013005731842936094
+    - 0.028715684764152784
+  - - 0.004997992881924332
+    - 0.011746467734638664
+    - 0.02647826384362582
+  - - 0.00591468953901961
+    - 0.012476152668882308
+    - 0.02892622616961917
+  - - 0.3223173551433123
+    - -0.14495487880382846
+    - -0.038004823513068685
+  - - -0.3338362695178204
+    - 0.11614355784527418
+    - -0.01565767518715063
+  - - -0.09018502508517104
+    - -0.19644351045197908
+    - -0.44574421065916475
+  - - 0.004448059197051981
+    - 0.039493327189351356
+    - -0.018474068326498044
+  - - -0.002349977726528282
+    - -0.040091946535623056
+    - 0.01790263720429451
+  - - 0.3360523498983407
+    - 0.01909800770482661
+    - -0.1125843304201753
+  - - -0.3471751589212418
+    - -0.040310752629402105
+    - 0.055550725132914903
+  - - -0.0901370682493828
+    - -0.196534735699766
+    - -0.44533688444079994
+- - - -0.020157947251733865
+    - 0.021647347845472634
+    - -0.005439726712673829
+  - - 0.0056180977143099825
+    - 0.06644220707312662
+    - -0.030501016718854093
+  - - 0.023298072719409115
+    - 0.01514038666812895
+    - -0.011475399426605274
+  - - 0.010417702215283691
+    - -0.3472691282322664
+    - -0.07951128255081666
+  - - 0.08744754023849098
+    - -0.1817528624019756
+    - 0.2938688932568374
+  - - 0.12966702389647924
+    - 0.1699704501612586
+    - -0.10151243708947086
+  - - 0.0272976275816222
+    - -0.18056950448931086
+    - 0.3915304300565744
+  - - -0.07716274927056162
+    - -0.4071854050488059
+    - -0.12184087507330747
+  - - -0.054343345650523796
+    - -0.16160028481550381
+    - 0.31282707119014214
+  - - -0.13008987686902618
+    - -0.32557544420284457
+    - -0.06103221872066619
+  - - -0.09759405968028098
+    - 0.20392778577727325
+    - -0.06933425183413608
+- - - 0.027298404495297062
+    - 0.019970795275790758
+    - -0.014266536243589928
+  - - -0.0018116809577393294
+    - -0.00044626714130063984
+    - 0.000557261631103206
+  - - 0.022010559076006873
+    - -0.025675786432716098
+    - 0.006889630572131288
+  - - 0.04092226544052224
+    - -0.08740522012111272
+    - 0.43724110574467984
+  - - -0.09385529761444054
+    - -0.38055287594930265
+    - -0.2210283123516556
+  - - -0.2640517258089777
+    - 0.23137661713975377
+    - -0.048558635745324666
+  - - 0.0040357760617523684
+    - 0.006387397340014941
+    - 0.0035286304305351002
+  - - 0.0016916919646346599
+    - 0.0012397324680743596
+    - -0.007872474411983616
+  - - 0.07603434544210658
+    - 0.35745757189395355
+    - 0.209737672325085
+  - - -0.05005697221502151
+    - 0.08547665090099002
+    - -0.41068128367453965
+  - - -0.28068224742883474
+    - -0.1406834813906328
+    - 0.11889395697755809
+- - - 0.00047204454715478586
+    - 0.011349539568770255
+    - -0.004920825698816616
+  - - -0.005134215667032698
+    - -0.06042110872394099
+    - 0.027532140602584763
+  - - 0.0006513062959880139
+    - 0.012010087426473822
+    - -0.005526007156908907
+  - - 0.007549206687257286
+    - -0.02020272197944237
+    - 0.11145211175923699
+  - - -0.027335234241503407
+    - -0.09714302895145255
+    - -0.057944293984877195
+  - - 0.016092327729779348
+    - -0.017208320767825025
+    - 0.0044208211907153265
+  - - 0.13325195334786571
+    - 0.5809110028896791
+    - 0.3372255763379764
+  - - -0.07196091230437873
+    - 0.13699130216085692
+    - -0.6643829796900568
+  - - -0.020235814044270307
+    - -0.1092327852628478
+    - -0.06600023208465246
+  - - 0.01880639199846955
+    - -0.0254856055653333
+    - 0.1269124456927531
+  - - -0.008375759054428214
+    - -0.007017285932981623
+    - 0.004733583172231175
+- - - 0.026819255514212836
+    - 0.01640499976459086
+    - -0.012598607352763429
+  - - 0.0010488411469574059
+    - 0.011751985924304934
+    - -0.0053954798170477054
+  - - -0.024640294225541606
+    - 0.02522625330629914
+    - -0.00616846845032139
+  - - 0.03528144931721875
+    - -0.0798086289212777
+    - 0.3948018806724835
+  - - -0.08608550590297369
+    - -0.3440028565342337
+    - -0.19843112837942312
+  - - -0.26465626265587683
+    - 0.22859563431462426
+    - -0.04717461121578515
+  - - -0.027038695119624492
+    - -0.11607208908985243
+    - -0.06956793292513072
+  - - 0.014816614971261098
+    - -0.025861862663551925
+    - 0.13463936262143159
+  - - -0.07556477816417943
+    - -0.36412579579386256
+    - -0.2124000366710274
+  - - 0.052251085576421934
+    - -0.08821711820401756
+    - 0.4170390001611304
+  - - 0.3125346484714674
+    - 0.15339541176192703
+    - -0.13099338391307191
+- - - -0.0052359998278439235
+    - -0.011107644060665901
+    - -0.025469946113212648
+  - - 0.015285487724454925
+    - 0.03288693505176805
+    - 0.07482519133870459
+  - - -0.005226673402710758
+    - -0.011219901029449262
+    - -0.02527631101096706
+  - - 0.01779201610613765
+    - -0.04858636924691761
+    - 0.2146177351865585
+  - - 0.046583294763720764
+    - 0.18742523883297052
+    - 0.1019211196404029
+  - - -0.0006522919988919131
+    - -0.003642095653904286
+    - -0.006682500376951768
+  - - -0.12175803520284062
+    - -0.5459737772409997
+    - -0.2916177792783652
+  - - -0.0630279225879889
+    - 0.14848150375755953
+    - -0.6127251113374775
+  - - 0.0378244749953272
+    - 0.18906451566884566
+    - 0.10420462931222756
+  - - 0.026231939400662433
+    - -0.050033473114890335
+    - 0.21053037839462319
+  - - -0.00046056365691627055
+    - -0.0025577977937474594
+    - -0.007165216432544128
+- - - 0.011732224821545366
+    - 0.026564063334563882
+    - 0.059064902154751936
+  - - 8.337773933107027e-05
+    - 0.00034198541548019213
+    - 0.00023422500959848318
+  - - -0.011623788065919018
+    - -0.025570083297302863
+    - -0.05872413871051584
+  - - -0.0396456105869023
+    - 0.10995173856249447
+    - -0.48584393441033097
+  - - -0.1077698096956651
+    - -0.4298029216114105
+    - -0.23413525838255167
+  - - 0.007250572071169075
+    - 0.0026983228247216325
+    - 0.01499214526135963
+  - - -0.004125396279848839
+    - -0.0036091541910615167
+    - -0.0018502788492882883
+  - - 0.0031513214903699893
+    - -0.00026313110299081314
+    - -0.0009819465302677124
+  - - 0.08470024357921806
+    - 0.4264674467502156
+    - 0.2350908986260151
+  - - 0.06045575108369794
+    - -0.11353806326874882
+    - 0.47864961983065374
+  - - -0.006302670768123745
+    - -0.007823167579167135
+    - -0.012772620862064979
+- - - 0.007333998760449023
+    - 0.027941016562640853
+    - 0.05068070101486932
+  - - 0.007671969337148403
+    - 0.016647583945309005
+    - 0.0376475586842533
+  - - 0.0070699801592810614
+    - 0.019837267890747613
+    - 0.055285438644365456
+  - - -0.030105968588596252
+    - 0.09430322235362633
+    - -0.4091441777252064
+  - - -0.10390498245654878
+    - -0.39691586399041834
+    - -0.21617230601613888
+  - - 0.04607992931286842
+    - -0.032227470965838986
+    - 0.017366243784559348
+  - - -0.059468854151437545
+    - -0.2652186142342823
+    - -0.14331400015077644
+  - - -0.03090621778206529
+    - 0.07057545342067013
+    - -0.29709953247474974
+  - - -0.07040619183892728
+    - -0.37164258961398416
+    - -0.20259574582862006
+  - - -0.06138909978383263
+    - 0.10795155530022596
+    - -0.45223990487228627
+  - - 0.04705156930305552
+    - 0.02549662386417224
+    - -0.008054674736261563
+- - - 0.03655263834341021
+    - -0.050990094457106803
+    - 0.020901269447615275
+  - - 0.0010652598569538406
+    - 0.0013422136702799206
+    - 0.0035486781135461195
+  - - 0.04338704687534521
+    - 0.04227178473585287
+    - -0.021717245016552374
+  - - -0.016312581277085316
+    - 0.047493382106102634
+    - -0.2777412513367192
+  - - 0.05183635819103236
+    - 0.16577514372530794
+    - 0.10562113320670276
+  - - -0.47438425521207117
+    - 0.3955588785530697
+    - -0.07726845427033648
+  - - -0.004004038509450581
+    - -0.023657998724085492
+    - -0.012827221645006055
+  - - -0.001796024342133061
+    - 0.006766667641280253
+    - -0.029545418632706755
+  - - -0.039564246705383666
+    - -0.23158438858980865
+    - -0.14332928106327203
+  - - 0.03367741291177756
+    - -0.03313723038818268
+    - 0.19163717382521187
+  - - -0.5146811918268692
+    - -0.23932329393851628
+    - 0.2108913256072975
+- - - 0.03457560972864757
+    - -0.05061987565943405
+    - 0.01604453467718648
+  - - -0.0009189144074847038
+    - -0.010922521337376158
+    - 0.00512138126113282
+  - - -0.04343556430815513
+    - -0.04083220803955589
+    - 0.026434697890075645
+  - - -0.011717297660573254
+    - 0.03930614647937071
+    - -0.24045587206449362
+  - - 0.06067942733405656
+    - 0.19270915428628285
+    - 0.11938245947402604
+  - - -0.455215047940437
+    - 0.37838828908741207
+    - -0.07451912029910807
+  - - 0.020592266357885705
+    - 0.09091382992479627
+    - 0.05091868081284865
+  - - -0.011091786003945147
+    - 0.02323577154094458
+    - -0.10454950359983131
+  - - 0.03307107886834924
+    - 0.20873342245716683
+    - 0.13113408327529621
+  - - -0.04202191130728089
+    - 0.04415263493959166
+    - -0.23630159593391115
+  - - 0.5222250911880205
+    - 0.2424232325262936
+    - -0.21280255695535408
+opt_xyz:
+  coords: !!python/tuple
+  - !!python/tuple
+    - -1.2586322810840838
+    - -0.023906163696375576
+    - 0.2672015616889118
+  - !!python/tuple
+    - 0.04666883668411464
+    - 0.5605609555826064
+    - -0.2581280265629718
+  - !!python/tuple
+    - 1.2210020478918608
+    - -0.393203480910381
+    - -0.07753839896164381
+  - !!python/tuple
+    - -1.1823227404845902
+    - -0.25156620114394906
+    - 1.332555469543582
+  - !!python/tuple
+    - -1.5056864468032174
+    - -0.9531226883963032
+    - -0.25066560426480194
+  - !!python/tuple
+    - -2.0927573731290074
+    - 0.6655973470750921
+    - 0.13206243006643167
+  - !!python/tuple
+    - 0.2580877250535657
+    - 1.5022085738718503
+    - 0.2551417161969452
+  - !!python/tuple
+    - -0.06360653515459037
+    - 0.808105386245578
+    - -1.3170806905103434
+  - !!python/tuple
+    - 1.0456880259067831
+    - -1.3315047764510255
+    - -0.6080690629987441
+  - !!python/tuple
+    - 1.3679397251420937
+    - -0.6345746017399848
+    - 0.977333596988847
+  - !!python/tuple
+    - 2.150469779944395
+    - 0.03494593525664683
+    - -0.4546407570172308
+  isotopes: !!python/tuple
+  - 12
+  - 12
+  - 12
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  - 1
+  symbols: !!python/tuple
+  - C
+  - C
+  - C
+  - H
+  - H
+  - H
+  - H
+  - H
+  - H
+  - H
+  - H
+reduced_masses:
+- 1.0285325886446797
+- 1.1335117979821507
+- 2.038814695050416
+- 1.0790749419146202
+- 2.447399947319763
+- 1.1016692505915027
+- 1.1823285622402133
+- 2.274850051844449
+- 1.8204096217987564
+- 1.6688999311147013
+- 1.126056411253335
+- 1.3859178167119286
+- 1.3678043557849346
+- 1.2501726578343484
+- 1.0366981113069915
+- 1.0414457096259102
+- 1.054911264655581
+- 1.0401342627810815
+- 1.0870532469405032
+- 1.0359755590409918
+- 1.060413251207966
+- 1.0365747887183323
+- 1.1015872894263457
+- 1.1022913315762943
+- 1.1032457396332378
+- 1.1018496038399699
+- 1.100583168174747
+schema_version: 2
diff --git a/arkane/ess/arc_yaml_test.py b/arkane/ess/arc_yaml_test.py
index 000239585a8..107aac16dfd 100644
--- a/arkane/ess/arc_yaml_test.py
+++ b/arkane/ess/arc_yaml_test.py
@@ -125,6 +125,30 @@ def test_load_scan_energies(self):
         assert np.all(np.diff(angle) > 0)
         assert 5e3 < max(vlist) < 2e4  # a methyl rotor barrier, J/mol
 
+    def test_a_yaml_scan_is_a_hindered_rotor_scan_log(self):
+        """StatMechJob fits a hindered rotor to an ARC YAML scan, as it does to a Gaussian one"""
+        from rmgpy.species import Species
+        from rmgpy.statmech import HinderedRotor
+        from arkane.statmech import StatMechJob
+        freq, scan = os.path.join(DATA, 'C3H8_freq_uma.yml'), os.path.join(DATA, 'C3H8_scan_uma.yml')
+        with tempfile.TemporaryDirectory() as tmp:
+            path = os.path.join(tmp, 'C3H8.py')
+            with open(path, 'w') as f:
+                f.write(f"spin_multiplicity = 1\noptical_isomers = 1\nexternal_symmetry = 2\nenergy = -119.0\n"
+                        f"geometry = Log('{freq}')\nfrequencies = Log('{freq}')\n"
+                        f"rotors = [HinderedRotor(scanLog=Log('{scan}'), pivots=[1, 2], top=[1, 4, 5, 6], "
+                        f"symmetry=3, fit='fourier')]\n")
+            species = Species(label='C3H8', smiles='CCC')
+            job = StatMechJob(species=species, path=path)
+            job.applyAtomEnergyCorrections = job.applyBondEnergyCorrections = False
+            job.load(pdep=False, plot=False)
+        rotors = [mode for mode in species.conformer.modes if isinstance(mode, HinderedRotor)]
+        assert len(rotors) == 1
+        assert rotors[0].symmetry == 3
+        # The methyl torsion leaves the harmonic modes, which keep 3N - 6 - 1 = 26 of propane's 27 frequencies.
+        oscillator = [mode for mode in species.conformer.modes if isinstance(mode, HarmonicOscillator)][0]
+        assert len(oscillator.frequencies.value_si) == 26
+
     def test_a_failed_job_raises(self):
         with tempfile.TemporaryDirectory() as tmp:
             path = os.path.join(tmp, 'output.yml')
diff --git a/arkane/statmech.py b/arkane/statmech.py
index f212e7cc1dc..f35eae7ebc9 100644
--- a/arkane/statmech.py
+++ b/arkane/statmech.py
@@ -57,7 +57,7 @@
 
 from arkane.common import ArkaneSpecies, symbol_by_number, get_principal_moments_of_inertia
 from arkane.encorr.corr import get_atom_correction, get_bac
-from arkane.ess import ESSAdapter, ess_factory, _registered_ess_adapters, GaussianLog, QChemLog, XTBLog
+from arkane.ess import ESSAdapter, ess_factory, _registered_ess_adapters, ARCYAMLLog, GaussianLog, QChemLog, XTBLog
 from arkane.encorr.isodesmic import ErrorCancelingSpecies, IsodesmicRingScheme
 from arkane.modelchem import LevelOfTheory, CompositeLevelOfTheory, standardize_name
 from arkane.output import prettify
@@ -801,7 +801,7 @@ def _fit_rotors(self, rotors, conformer, hessian, is_ts, linear, directory, plot
                                              'in the specified path {1}'.format(self.species.label, scan_log.path))
                         else:
                             scan_log.path = modified_scan_path
-                if isinstance(scan_log, (GaussianLog, QChemLog)):
+                if isinstance(scan_log, (GaussianLog, QChemLog, ARCYAMLLog)):
                     v_list, angle = scan_log.load_scan_energies()
                     try:
                         pivot_atoms = scan_log.load_scan_pivot_atoms()

From 25b714e29f88515eff8b0a5316ed7b5d6565a276 Mon Sep 17 00:00:00 2001
From: kfir4444 <kfir.k4@gmail.com>
Date: Fri, 30 Oct 2026 08:09:32 +0200
Subject: [PATCH 3/3] Move the ARC YAML adapter tests to test/arkane/ess, where
 pytest collects them

---
 arkane/ess/arc_yaml_test.py => test/arkane/ess/arcYamlTest.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)
 rename arkane/ess/arc_yaml_test.py => test/arkane/ess/arcYamlTest.py (99%)

diff --git a/arkane/ess/arc_yaml_test.py b/test/arkane/ess/arcYamlTest.py
similarity index 99%
rename from arkane/ess/arc_yaml_test.py
rename to test/arkane/ess/arcYamlTest.py
index 107aac16dfd..21912eddb93 100644
--- a/arkane/ess/arc_yaml_test.py
+++ b/test/arkane/ess/arcYamlTest.py
@@ -47,7 +47,7 @@
 from arkane.ess.arc_yaml import ARCYAMLLog
 from arkane.ess.factory import ess_factory
 
-DATA = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), 'data', 'arc_yaml')
+DATA = os.path.join(os.path.dirname(os.path.dirname(os.path.abspath(__file__))), '..', '..', 'arkane', 'data', 'arc_yaml')
 
 
 def wavenumbers(force_si, mass_amu):