===============================================================

Probing the Origins of Enantioselectivity in Chiral Cation-Directed
Enantioselective Borylation using Ion-Paired Ligands for Iridium 

Kristaps Ermanis*, David C. Gibson, Georgi R. Genov and Robert J. Phipps*

Yusuf Hamied Department of Chemistry, University of Cambridge,
Lensfield Road, Cambridge, CB2 1EW, United Kingdom

and

School of Chemistry, University of Nottingham,
University Park Nottingham, Nottingham, NG7 2RD
===============================================================

This dataset contains Gaussian DFT output files of the ground-state
and transition state DFT optimized structures for the paper
"Probing the Origins of Enantioselectivity in Chiral Cation-Directed
Enantioselective Borylation using Ion-Paired Ligands for Iridium "

The dataset contains 1693 files in total and is organised in one
archive containing 71 separate folders – the full structure of the
archive is shown below.

There are twelve top level folders, corresponding to computational data
for studies depicted in Figures 2, 3, 5, 6, 7, 8, 9, 10, 11 and S2 in the main
paper and the SI, respectively.

Folders "Fig7_amideQ_full_study", "Fig8_amideQD_full_study", 
"Fig11_phosphinamideQ_full_study", "FigS2_phosphinamideQD_full_study"
contain data for the full 260-atom system studies. Each of these folders contain
"Gas_geometries" and "Solvent_geometries" subfolders, containing the oxidative
addition transition state geometries optimized in gas phase or using 
SMD(diethylether) solvent model, respectively. The transition states in these
subfolders are organized by the diastereoisomer of the transition state - 
AR, AS, CR and CS. Please see the main paper for fuller explanation of this
nomenclature.

Each of the lower level folders contain the output of a frequency calculation
at B3LYP/6-31g*/SDD level in gas phase or with SMD(diethylether) solvent model
(*freq001.out files), as well as single point calculation at 
M06/def2-TZVP/SMD(diethylether) level (*m06tzvp001.out files). All optimized
geometries are also provided as *.sdf files for even better usability.

All of the files can be opened in any text editor. Gaussian output structures
can be viewed and the frequency modes visualised in GausView, Avogadro, jmol
and in most other molecular viewers/editors. *.sdf files can be viewed in
essentially all 3D molecular editors and viewers.

├── DataReadme.txt
├── Fig8_amideQD_full_study
│   ├── Gas_geometries
│   │   ├── AR
│   │   │   ├── AR17Cfreq001.out
│   │   │   ├── AR17Cm06tzvp001.out
│   │   │   ├── AR17Cm06tzvp001.sdf
│   │   │   ├── AR18Cfreq001.out
│   │   │   ├── AR18Cm06tzvp001.out
│   │   │   ├── AR18Cm06tzvp001.sdf
│   │   │   ├── AR19Cfreq001.out
│   │   │   ├── AR19Cm06tzvp001.out
│   │   │   ├── AR19Cm06tzvp001.sdf
│   │   │   ├── AR1Cfreq001.out
│   │   │   ├── AR1Cm06tzvp001.out
│   │   │   ├── AR1Cm06tzvp001.sdf
│   │   │   ├── AR21Cfreq001.out
│   │   │   ├── AR21Cm06tzvp001.out
│   │   │   ├── AR21Cm06tzvp001.sdf
│   │   │   ├── AR22Cfreq001.out
│   │   │   ├── AR22Cm06tzvp001.out
│   │   │   ├── AR22Cm06tzvp001.sdf
│   │   │   ├── AR23Cfreq001.out
│   │   │   ├── AR23Cm06tzvp001.out
│   │   │   ├── AR23Cm06tzvp001.sdf
│   │   │   ├── AR2Cfreq001.out
│   │   │   ├── AR2Cm06tzvp001.out
│   │   │   ├── AR2Cm06tzvp001.sdf
│   │   │   ├── AR33Cfreq001.out
│   │   │   ├── AR33Cm06tzvp001.out
│   │   │   ├── AR33Cm06tzvp001.sdf
│   │   │   ├── AR81Cfreq001.out
│   │   │   ├── AR81Cm06tzvp001.out
│   │   │   ├── AR81Cm06tzvp001.sdf
│   │   │   ├── AR82Cfreq001.out
│   │   │   ├── AR82Cm06tzvp001.out
│   │   │   ├── AR82Cm06tzvp001.sdf
│   │   │   ├── AR_AmA125Efreq001.out
│   │   │   ├── AR_AmA125Em06tzvp001.out
│   │   │   ├── AR_AmA125Em06tzvp001.sdf
│   │   │   ├── AR_AmA1Efreq001.out
│   │   │   ├── AR_AmA1Em06tzvp001.out
│   │   │   ├── AR_AmA1Em06tzvp001.sdf
│   │   │   ├── AR_AmA210Efreq001.out
│   │   │   ├── AR_AmA210Em06tzvp001.out
│   │   │   ├── AR_AmA210Em06tzvp001.sdf
│   │   │   ├── AR_AmA21Efreq001.out
│   │   │   ├── AR_AmA21Em06tzvp001.out
│   │   │   ├── AR_AmA21Em06tzvp001.sdf
│   │   │   ├── AR_AmA3Efreq001.out
│   │   │   ├── AR_AmA3Em06tzvp001.out
│   │   │   ├── AR_AmA3Em06tzvp001.sdf
│   │   │   ├── AR_AmA865Efreq001.out
│   │   │   ├── AR_AmA865Em06tzvp001.out
│   │   │   ├── AR_AmA865Em06tzvp001.sdf
│   │   │   ├── AR_AmA911Efreq001.out
│   │   │   ├── AR_AmA911Em06tzvp001.out
│   │   │   ├── AR_AmA911Em06tzvp001.sdf
│   │   │   ├── AR_AmT1Cfreq001.out
│   │   │   ├── AR_AmT1Cm06tzvp001.out
│   │   │   ├── AR_AmT1Cm06tzvp001.sdf
│   │   │   ├── AR_AmT27Cfreq001.out
│   │   │   ├── AR_AmT27Cm06tzvp001.out
│   │   │   ├── AR_AmT27Cm06tzvp001.sdf
│   │   │   ├── AR_AmT365Cfreq001.out
│   │   │   ├── AR_AmT365Cm06tzvp001.out
│   │   │   ├── AR_AmT365Cm06tzvp001.sdf
│   │   │   ├── AR_AmT417Cfreq001.out
│   │   │   ├── AR_AmT417Cm06tzvp001.out
│   │   │   ├── AR_AmT417Cm06tzvp001.sdf
│   │   │   ├── AR_AmT463Cfreq001.out
│   │   │   ├── AR_AmT463Cm06tzvp001.out
│   │   │   ├── AR_AmT463Cm06tzvp001.sdf
│   │   │   ├── AR_AmT48Cfreq001.out
│   │   │   ├── AR_AmT48Cm06tzvp001.out
│   │   │   ├── AR_AmT48Cm06tzvp001.sdf
│   │   │   ├── AR_AmT523Cfreq001.out
│   │   │   ├── AR_AmT523Cm06tzvp001.out
│   │   │   └── AR_AmT523Cm06tzvp001.sdf
│   │   ├── AS
│   │   │   ├── AS10Efreq001.out
│   │   │   ├── AS10Em06tzvp001.out
│   │   │   ├── AS10Em06tzvp001.sdf
│   │   │   ├── AS11Bfreq001.out
│   │   │   ├── AS11Bm06tzvp001.out
│   │   │   ├── AS11Bm06tzvp001.sdf
│   │   │   ├── AS14Efreq001.out
│   │   │   ├── AS14Em06tzvp001.out
│   │   │   ├── AS14Em06tzvp001.sdf
│   │   │   ├── AS164Efreq001.out
│   │   │   ├── AS164Em06tzvp001.out
│   │   │   ├── AS164Em06tzvp001.sdf
│   │   │   ├── AS165Efreq001.out
│   │   │   ├── AS165Em06tzvp001.out
│   │   │   ├── AS165Em06tzvp001.sdf
│   │   │   ├── AS1Efreq001.out
│   │   │   ├── AS1Em06tzvp001.out
│   │   │   ├── AS1Em06tzvp001.sdf
│   │   │   ├── AS2Efreq001.out
│   │   │   ├── AS2Em06tzvp001.out
│   │   │   ├── AS2Em06tzvp001.sdf
│   │   │   ├── AS59Efreq001.out
│   │   │   ├── AS59Em06tzvp001.out
│   │   │   ├── AS59Em06tzvp001.sdf
│   │   │   ├── AS5Efreq001.out
│   │   │   ├── AS5Em06tzvp001.out
│   │   │   ├── AS5Em06tzvp001.sdf
│   │   │   ├── AS60Efreq001.out
│   │   │   ├── AS60Em06tzvp001.out
│   │   │   ├── AS60Em06tzvp001.sdf
│   │   │   ├── AS_AmA11Cfreq001.out
│   │   │   ├── AS_AmA11Cm06tzvp001.out
│   │   │   ├── AS_AmA11Cm06tzvp001.sdf
│   │   │   ├── AS_AmA1Cfreq001.out
│   │   │   ├── AS_AmA1Cm06tzvp001.out
│   │   │   ├── AS_AmA1Cm06tzvp001.sdf
│   │   │   ├── AS_AmA294Cfreq001.out
│   │   │   ├── AS_AmA294Cm06tzvp001.out
│   │   │   ├── AS_AmA294Cm06tzvp001.sdf
│   │   │   ├── AS_AmA2Cfreq001.out
│   │   │   ├── AS_AmA2Cm06tzvp001.out
│   │   │   ├── AS_AmA2Cm06tzvp001.sdf
│   │   │   ├── AS_AmT1Cfreq001.out
│   │   │   ├── AS_AmT1Cm06tzvp001.out
│   │   │   ├── AS_AmT1Cm06tzvp001.sdf
│   │   │   ├── AS_AmT294Cfreq001.out
│   │   │   ├── AS_AmT294Cm06tzvp001.out
│   │   │   ├── AS_AmT294Cm06tzvp001.sdf
│   │   │   ├── AS_AmT310Cfreq001.out
│   │   │   ├── AS_AmT310Cm06tzvp001.out
│   │   │   ├── AS_AmT310Cm06tzvp001.sdf
│   │   │   ├── AS_AmT492Cfreq001.out
│   │   │   ├── AS_AmT492Cm06tzvp001.out
│   │   │   ├── AS_AmT492Cm06tzvp001.sdf
│   │   │   ├── AS_AmT76Cfreq001.out
│   │   │   ├── AS_AmT76Cm06tzvp001.out
│   │   │   ├── AS_AmT76Cm06tzvp001.sdf
│   │   │   ├── AS_AmT79Cfreq001.out
│   │   │   ├── AS_AmT79Cm06tzvp001.out
│   │   │   └── AS_AmT79Cm06tzvp001.sdf
│   │   ├── CR
│   │   │   ├── CR106Bfreq001.out
│   │   │   ├── CR106Bm06tzvp001.out
│   │   │   ├── CR106Bm06tzvp001.sdf
│   │   │   ├── CR107Bfreq001.out
│   │   │   ├── CR107Bm06tzvp001.out
│   │   │   ├── CR107Bm06tzvp001.sdf
│   │   │   ├── CR131Bfreq001.out
│   │   │   ├── CR131Bm06tzvp001.out
│   │   │   ├── CR131Bm06tzvp001.sdf
│   │   │   ├── CR132Cfreq001.out
│   │   │   ├── CR132Cm06tzvp001.out
│   │   │   ├── CR132Cm06tzvp001.sdf
│   │   │   ├── CR1Bfreq001.out
│   │   │   ├── CR1Bm06tzvp001.out
│   │   │   ├── CR1Bm06tzvp001.sdf
│   │   │   ├── CR2Bfreq001.out
│   │   │   ├── CR2Bm06tzvp001.out
│   │   │   ├── CR2Bm06tzvp001.sdf
│   │   │   ├── CR3Cfreq001.out
│   │   │   ├── CR3Cm06tzvp001.out
│   │   │   ├── CR3Cm06tzvp001.sdf
│   │   │   ├── CR4Bfreq001.out
│   │   │   ├── CR4Bm06tzvp001.out
│   │   │   ├── CR4Bm06tzvp001.sdf
│   │   │   ├── CR_AmA127Cfreq001.out
│   │   │   ├── CR_AmA127Cm06tzvp001.out
│   │   │   ├── CR_AmA127Cm06tzvp001.sdf
│   │   │   ├── CR_AmA1Cfreq001.out
│   │   │   ├── CR_AmA1Cm06tzvp001.out
│   │   │   ├── CR_AmA1Cm06tzvp001.sdf
│   │   │   ├── CR_AmA58Cfreq001.out
│   │   │   ├── CR_AmA58Cm06tzvp001.out
│   │   │   ├── CR_AmA58Cm06tzvp001.sdf
│   │   │   ├── CR_AmA5Cfreq001.out
│   │   │   ├── CR_AmA5Cm06tzvp001.out
│   │   │   ├── CR_AmA5Cm06tzvp001.sdf
│   │   │   ├── CR_AmA7Cfreq001.out
│   │   │   ├── CR_AmA7Cm06tzvp001.out
│   │   │   ├── CR_AmA7Cm06tzvp001.sdf
│   │   │   ├── CR_AmT196Bfreq001.out
│   │   │   ├── CR_AmT196Bm06tzvp001.out
│   │   │   ├── CR_AmT196Bm06tzvp001.sdf
│   │   │   ├── CR_AmT1Bfreq001.out
│   │   │   ├── CR_AmT1Bm06tzvp001.out
│   │   │   └── CR_AmT1Bm06tzvp001.sdf
│   │   ├── CS
│   │   │   ├── CS10Efreq001.out
│   │   │   ├── CS10Em06tzvp001.out
│   │   │   ├── CS10Em06tzvp001.sdf
│   │   │   ├── CS118Efreq001.out
│   │   │   ├── CS118Em06tzvp001.out
│   │   │   ├── CS118Em06tzvp001.sdf
│   │   │   ├── CS119Efreq001.out
│   │   │   ├── CS119Em06tzvp001.out
│   │   │   ├── CS119Em06tzvp001.sdf
│   │   │   ├── CS124Efreq001.out
│   │   │   ├── CS124Em06tzvp001.out
│   │   │   ├── CS124Em06tzvp001.sdf
│   │   │   ├── CS125Efreq001.out
│   │   │   ├── CS125Em06tzvp001.out
│   │   │   ├── CS125Em06tzvp001.sdf
│   │   │   ├── CS131Efreq001.out
│   │   │   ├── CS131Em06tzvp001.out
│   │   │   ├── CS131Em06tzvp001.sdf
│   │   │   ├── CS132Efreq001.out
│   │   │   ├── CS132Em06tzvp001.out
│   │   │   ├── CS132Em06tzvp001.sdf
│   │   │   ├── CS180Efreq001.out
│   │   │   ├── CS180Em06tzvp001.out
│   │   │   ├── CS180Em06tzvp001.sdf
│   │   │   ├── CS1Efreq001.out
│   │   │   ├── CS1Em06tzvp001.out
│   │   │   ├── CS1Em06tzvp001.sdf
│   │   │   ├── CS312Efreq001.out
│   │   │   ├── CS312Em06tzvp001.out
│   │   │   ├── CS312Em06tzvp001.sdf
│   │   │   ├── CS31Efreq001.out
│   │   │   ├── CS31Em06tzvp001.out
│   │   │   ├── CS31Em06tzvp001.sdf
│   │   │   ├── CS9Efreq001.out
│   │   │   ├── CS9Em06tzvp001.out
│   │   │   ├── CS9Em06tzvp001.sdf
│   │   │   ├── CS_AmA1Bfreq001.out
│   │   │   ├── CS_AmA1Bm06tzvp001.out
│   │   │   ├── CS_AmA1Bm06tzvp001.sdf
│   │   │   ├── CS_AmA214Bfreq001.out
│   │   │   ├── CS_AmA214Bm06tzvp001.out
│   │   │   ├── CS_AmA214Bm06tzvp001.sdf
│   │   │   ├── CS_AmA353Bfreq001.out
│   │   │   ├── CS_AmA353Bm06tzvp001.out
│   │   │   ├── CS_AmA353Bm06tzvp001.sdf
│   │   │   ├── CS_AmA99Bfreq001.out
│   │   │   ├── CS_AmA99Bm06tzvp001.out
│   │   │   ├── CS_AmA99Bm06tzvp001.sdf
│   │   │   ├── CS_AmT155Bfreq001.out
│   │   │   ├── CS_AmT155Bm06tzvp001.out
│   │   │   ├── CS_AmT155Bm06tzvp001.sdf
│   │   │   ├── CS_AmT1Bfreq001.out
│   │   │   ├── CS_AmT1Bm06tzvp001.out
│   │   │   ├── CS_AmT1Bm06tzvp001.sdf
│   │   │   ├── CS_AmT68Bfreq001.out
│   │   │   ├── CS_AmT68Bm06tzvp001.out
│   │   │   ├── CS_AmT68Bm06tzvp001.sdf
│   │   │   ├── CS_AmT882Bfreq001.out
│   │   │   ├── CS_AmT882Bm06tzvp001.out
│   │   │   └── CS_AmT882Bm06tzvp001.sdf
│   │   ├── LowestR_AR_AmA21Efreq001.out
│   │   ├── LowestR_AR_AmA21Em06tzvp001.out
│   │   ├── LowestR_AR_AmA21Em06tzvp001.sdf
│   │   ├── LowestS_CS_AmA1Bfreq001.out
│   │   ├── LowestS_CS_AmA1Bm06tzvp001.out
│   │   └── LowestS_CS_AmA1Bm06tzvp001.sdf
│   └── Solvent_geometries
│       ├── AR
│       │   ├── AR_AmA1Tfreq001.out
│       │   ├── AR_AmA1Tm06tzvp001.out
│       │   ├── AR_AmA1Tm06tzvp001.sdf
│       │   ├── AR_AmA21Tfreq001.out
│       │   ├── AR_AmA21Tm06tzvp001.out
│       │   ├── AR_AmA21Tm06tzvp001.sdf
│       │   ├── AR_AmA22Dfreq001.out
│       │   ├── AR_AmA22Dm06tzvp001.out
│       │   ├── AR_AmA22Dm06tzvp001.sdf
│       │   ├── AR_AmT27Tfreq001.out
│       │   ├── AR_AmT27Tm06tzvp001.out
│       │   ├── AR_AmT27Tm06tzvp001.sdf
│       │   ├── AR_AmT463Tfreq001.out
│       │   ├── AR_AmT463Tm06tzvp001.out
│       │   └── AR_AmT463Tm06tzvp001.sdf
│       ├── AS
│       │   ├── AS14Efreq001.out
│       │   ├── AS14Em06tzvp001.out
│       │   ├── AS14Em06tzvp001.sdf
│       │   ├── AS_AmA1Efreq001.out
│       │   ├── AS_AmA1Em06tzvp001.out
│       │   ├── AS_AmA1Em06tzvp001.sdf
│       │   ├── AS_AmA2Efreq001.out
│       │   ├── AS_AmA2Em06tzvp001.out
│       │   ├── AS_AmA2Em06tzvp001.sdf
│       │   ├── AS_AmT1Efreq001.out
│       │   ├── AS_AmT1Em06tzvp001.out
│       │   └── AS_AmT1Em06tzvp001.sdf
│       ├── CR
│       │   ├── CR_AmA58ACfreq001.out
│       │   ├── CR_AmA58ACm06tzvp001.out
│       │   ├── CR_AmA58ACm06tzvp001.sdf
│       │   ├── CR_AmA7ACfreq001.out
│       │   ├── CR_AmA7ACm06tzvp001.out
│       │   ├── CR_AmA7ACm06tzvp001.sdf
│       │   ├── CR_AmT1ACfreq001.out
│       │   ├── CR_AmT1ACm06tzvp001.out
│       │   └── CR_AmT1ACm06tzvp001.sdf
│       ├── CS
│       │   ├── CS_AmA1Ffreq001.out
│       │   ├── CS_AmA1Fm06tzvp001.out
│       │   ├── CS_AmA1Fm06tzvp001.sdf
│       │   ├── CS_AmA353Ffreq001.out
│       │   ├── CS_AmA353Fm06tzvp001.out
│       │   ├── CS_AmA353Fm06tzvp001.sdf
│       │   ├── CS_AmT68Ffreq001.out
│       │   ├── CS_AmT68Fm06tzvp001.out
│       │   ├── CS_AmT68Fm06tzvp001.sdf
│       │   ├── CS_AmT882Ffreq001.out
│       │   ├── CS_AmT882Fm06tzvp001.out
│       │   └── CS_AmT882Fm06tzvp001.sdf
│       ├── LowestR_CR_AmA7ACfreq001.out
│       ├── LowestR_CR_AmA7ACm06tzvp001.out
│       ├── LowestR_CR_AmA7ACm06tzvp001.sdf
│       ├── LowestS_AS_AmT1Efreq001.out
│       ├── LowestS_AS_AmT1Em06tzvp001.out
│       └── LowestS_AS_AmT1Em06tzvp001.sdf
├── Fig9
│   ├── AS_AmA1C.sdf
│   ├── AS_AmA1Cfreq001.out
│   ├── AS_AmA1Cm06tzvp001.out
│   ├── AS_AmB1C.sdf
│   ├── AS_AmB1Cfreq001.out
│   ├── AS_AmB1Cm06tzvp001.out
│   ├── AS_AmB2C.sdf
│   ├── AS_AmB2Cfreq001.out
│   ├── AS_AmB2Cm06tzvp001.out
│   ├── AS_AmT1C.sdf
│   ├── AS_AmT1Cfreq001.out
│   ├── AS_AmT1Cm06tzvp001.out
│   ├── AS_AmU1C.sdf
│   ├── AS_AmU1Cfreq001.out
│   ├── AS_AmU1Cm06tzvp001.out
│   ├── CS_AmA1C.sdf
│   ├── CS_AmA1Cfreq001.out
│   ├── CS_AmA1Cm06tzvp001.out
│   ├── CS_AmB1C.sdf
│   ├── CS_AmB1Cfreq001.out
│   ├── CS_AmB1Cm06tzvp001.out
│   ├── CS_AmB2C.sdf
│   ├── CS_AmB2Cfreq001.out
│   ├── CS_AmB2Cm06tzvp001.out
│   ├── CS_AmT1C.sdf
│   ├── CS_AmT1Cfreq001.out
│   ├── CS_AmT1Cm06tzvp001.out
│   ├── CS_AmU1C.sdf
│   ├── CS_AmU1Cfreq001.out
│   └── CS_AmU1Cm06tzvp001.out
├── Fig10
│   ├── Int1Bfreq001.out
│   ├── Int1Bm06tzvp001.out
│   ├── Int1Bm06tzvp001.sdf
│   ├── Int2Bfreq001.out
│   ├── Int2Bm06tzvp001.out
│   ├── Int2Bm06tzvp001.sdf
│   ├── Int3Bfreq001.out
│   ├── Int3Bm06tzvp001.out
│   ├── Int3Bm06tzvp001.sdf
│   ├── Int4Bfreq001.out
│   ├── Int4Bm06tzvp001.out
│   ├── Int4Bm06tzvp001.sdf
│   ├── Int5Bfreq001.out
│   ├── Int5Bm06tzvp001.out
│   ├── Int5Bm06tzvp001.sdf
│   ├── Int6Bfreq001.out
│   ├── Int6Bm06tzvp001.out
│   ├── Int6Bm06tzvp001.sdf
│   ├── Int7Bfreq001.out
│   ├── Int7Bm06tzvp001.out
│   ├── Int7Bm06tzvp001.sdf
│   ├── Int8Bfreq001.out
│   ├── Int8Bm06tzvp001.out
│   ├── Int8Bm06tzvp001.sdf
│   ├── Int9Bfreq001.out
│   ├── Int9Bm06tzvp001.out
│   ├── Int9Bm06tzvp001.sdf
│   ├── IntP10Bfreq001.out
│   ├── IntP10Bm06tzvp001.out
│   ├── IntP10Bm06tzvp001.sdf
│   ├── IntP11Bfreq001.out
│   ├── IntP11Bm06tzvp001.out
│   ├── IntP11Bm06tzvp001.sdf
│   ├── IntP12Bfreq001.out
│   ├── IntP12Bm06tzvp001.out
│   ├── IntP12Bm06tzvp001.sdf
│   ├── IntP13Bfreq001.out
│   ├── IntP13Bm06tzvp001.out
│   └── IntP13Bm06tzvp001.sdf
├── Fig11_phosphinamideQ_full_study
│   ├── Gas_geometries
│   │   ├── AR
│   │   │   ├── AR10Bfreq001.out
│   │   │   ├── AR10Bm06tzvp001.out
│   │   │   ├── AR10Bm06tzvp001.sdf
│   │   │   ├── AR2Ffreq001.out
│   │   │   ├── AR2Fm06tzvp001.out
│   │   │   ├── AR2Fm06tzvp001.sdf
│   │   │   ├── AR384Ffreq001.out
│   │   │   ├── AR384Fm06tzvp001.out
│   │   │   ├── AR384Fm06tzvp001.sdf
│   │   │   ├── AR3Bfreq001.out
│   │   │   ├── AR3Bm06tzvp001.out
│   │   │   ├── AR3Bm06tzvp001.sdf
│   │   │   ├── AR98Ffreq001.out
│   │   │   ├── AR98Fm06tzvp001.out
│   │   │   ├── AR98Fm06tzvp001.sdf
│   │   │   ├── AR99Bfreq001.out
│   │   │   ├── AR99Bm06tzvp001.out
│   │   │   ├── AR99Bm06tzvp001.sdf
│   │   │   ├── AR9Ffreq001.out
│   │   │   ├── AR9Fm06tzvp001.out
│   │   │   ├── AR9Fm06tzvp001.sdf
│   │   │   ├── AR_AmA124Bfreq001.out
│   │   │   ├── AR_AmA124Bm06tzvp001.out
│   │   │   ├── AR_AmA124Bm06tzvp001.sdf
│   │   │   ├── AR_AmA126Bfreq001.out
│   │   │   ├── AR_AmA126Bm06tzvp001.out
│   │   │   ├── AR_AmA126Bm06tzvp001.sdf
│   │   │   ├── AR_AmA1Cfreq001.out
│   │   │   ├── AR_AmA1Cm06tzvp001.out
│   │   │   ├── AR_AmA1Cm06tzvp001.sdf
│   │   │   ├── AR_AmA72Bfreq001.out
│   │   │   ├── AR_AmA72Bm06tzvp001.out
│   │   │   ├── AR_AmA72Bm06tzvp001.sdf
│   │   │   ├── AR_AmA86Bfreq001.out
│   │   │   ├── AR_AmA86Bm06tzvp001.out
│   │   │   ├── AR_AmA86Bm06tzvp001.sdf
│   │   │   ├── AR_AmAb14Cfreq001.out
│   │   │   ├── AR_AmAb14Cm06tzvp001.out
│   │   │   ├── AR_AmAb14Cm06tzvp001.sdf
│   │   │   ├── AR_AmAb1Cfreq001.out
│   │   │   ├── AR_AmAb1Cm06tzvp001.out
│   │   │   ├── AR_AmAb1Cm06tzvp001.sdf
│   │   │   ├── AR_AmAb265Cfreq001.out
│   │   │   ├── AR_AmAb265Cm06tzvp001.out
│   │   │   ├── AR_AmAb265Cm06tzvp001.sdf
│   │   │   ├── AR_AmAb492Cfreq001.out
│   │   │   ├── AR_AmAb492Cm06tzvp001.out
│   │   │   ├── AR_AmAb492Cm06tzvp001.sdf
│   │   │   ├── AR_AmAd101Bfreq001.out
│   │   │   ├── AR_AmAd101Bm06tzvp001.out
│   │   │   ├── AR_AmAd101Bm06tzvp001.sdf
│   │   │   ├── AR_AmAd1Bfreq001.out
│   │   │   ├── AR_AmAd1Bm06tzvp001.out
│   │   │   ├── AR_AmAd1Bm06tzvp001.sdf
│   │   │   ├── AR_AmAd5Bfreq001.out
│   │   │   ├── AR_AmAd5Bm06tzvp001.out
│   │   │   ├── AR_AmAd5Bm06tzvp001.sdf
│   │   │   ├── AR_AmT17Cfreq001.out
│   │   │   ├── AR_AmT17Cm06tzvp001.out
│   │   │   ├── AR_AmT17Cm06tzvp001.sdf
│   │   │   ├── AR_AmT1Cfreq001.out
│   │   │   ├── AR_AmT1Cm06tzvp001.out
│   │   │   ├── AR_AmT1Cm06tzvp001.sdf
│   │   │   ├── AR_AmT2483Cfreq001.out
│   │   │   ├── AR_AmT2483Cm06tzvp001.out
│   │   │   ├── AR_AmT2483Cm06tzvp001.sdf
│   │   │   ├── AR_AmT304Cfreq001.out
│   │   │   ├── AR_AmT304Cm06tzvp001.out
│   │   │   ├── AR_AmT304Cm06tzvp001.sdf
│   │   │   ├── AR_AmT46Cfreq001.out
│   │   │   ├── AR_AmT46Cm06tzvp001.out
│   │   │   ├── AR_AmT46Cm06tzvp001.sdf
│   │   │   ├── AR_AmT4Cfreq001.out
│   │   │   ├── AR_AmT4Cm06tzvp001.out
│   │   │   ├── AR_AmT4Cm06tzvp001.sdf
│   │   │   ├── AR_AmT50Cfreq001.out
│   │   │   ├── AR_AmT50Cm06tzvp001.out
│   │   │   ├── AR_AmT50Cm06tzvp001.sdf
│   │   │   ├── AR_AmTa1Cfreq001.out
│   │   │   ├── AR_AmTa1Cm06tzvp001.out
│   │   │   ├── AR_AmTa1Cm06tzvp001.sdf
│   │   │   ├── AR_AmTd1003Bfreq001.out
│   │   │   ├── AR_AmTd1003Bm06tzvp001.out
│   │   │   ├── AR_AmTd1003Bm06tzvp001.sdf
│   │   │   ├── AR_AmTd1Bfreq001.out
│   │   │   ├── AR_AmTd1Bm06tzvp001.out
│   │   │   ├── AR_AmTd1Bm06tzvp001.sdf
│   │   │   ├── AR_AmTd37Bfreq001.out
│   │   │   ├── AR_AmTd37Bm06tzvp001.out
│   │   │   ├── AR_AmTd37Bm06tzvp001.sdf
│   │   │   ├── AR_AmTd3Bfreq001.out
│   │   │   ├── AR_AmTd3Bm06tzvp001.out
│   │   │   ├── AR_AmTd3Bm06tzvp001.sdf
│   │   │   ├── ARb737Ffreq001.out
│   │   │   ├── ARb737Fm06tzvp001.out
│   │   │   └── ARb737Fm06tzvp001.sdf
│   │   ├── AS
│   │   │   ├── AS1Dfreq001.out
│   │   │   ├── AS1Dm06tzvp001.out
│   │   │   ├── AS1Dm06tzvp001.sdf
│   │   │   ├── AS307Dfreq001.out
│   │   │   ├── AS307Dm06tzvp001.out
│   │   │   ├── AS307Dm06tzvp001.sdf
│   │   │   ├── AS379Dfreq001.out
│   │   │   ├── AS379Dm06tzvp001.out
│   │   │   ├── AS379Dm06tzvp001.sdf
│   │   │   ├── AS406Dfreq001.out
│   │   │   ├── AS406Dm06tzvp001.out
│   │   │   ├── AS406Dm06tzvp001.sdf
│   │   │   ├── AS407Dfreq001.out
│   │   │   ├── AS407Dm06tzvp001.out
│   │   │   ├── AS407Dm06tzvp001.sdf
│   │   │   ├── AS448Dfreq001.out
│   │   │   ├── AS448Dm06tzvp001.out
│   │   │   ├── AS448Dm06tzvp001.sdf
│   │   │   ├── AS449Dfreq001.out
│   │   │   ├── AS449Dm06tzvp001.out
│   │   │   ├── AS449Dm06tzvp001.sdf
│   │   │   ├── AS5Dfreq001.out
│   │   │   ├── AS5Dm06tzvp001.out
│   │   │   ├── AS5Dm06tzvp001.sdf
│   │   │   ├── AS6Dfreq001.out
│   │   │   ├── AS6Dm06tzvp001.out
│   │   │   ├── AS6Dm06tzvp001.sdf
│   │   │   ├── AS787Dfreq001.out
│   │   │   ├── AS787Dm06tzvp001.out
│   │   │   ├── AS787Dm06tzvp001.sdf
│   │   │   ├── AS788Dfreq001.out
│   │   │   ├── AS788Dm06tzvp001.out
│   │   │   ├── AS788Dm06tzvp001.sdf
│   │   │   ├── AS_AmA117Cfreq001.out
│   │   │   ├── AS_AmA117Cm06tzvp001.out
│   │   │   ├── AS_AmA117Cm06tzvp001.sdf
│   │   │   ├── AS_AmA1Cfreq001.out
│   │   │   ├── AS_AmA1Cm06tzvp001.out
│   │   │   ├── AS_AmA1Cm06tzvp001.sdf
│   │   │   ├── AS_AmA28Cfreq001.out
│   │   │   ├── AS_AmA28Cm06tzvp001.out
│   │   │   ├── AS_AmA28Cm06tzvp001.sdf
│   │   │   ├── AS_AmA987Cfreq001.out
│   │   │   ├── AS_AmA987Cm06tzvp001.out
│   │   │   ├── AS_AmA987Cm06tzvp001.sdf
│   │   │   ├── AS_AmAb19Cfreq001.out
│   │   │   ├── AS_AmAb19Cm06tzvp001.out
│   │   │   ├── AS_AmAb19Cm06tzvp001.sdf
│   │   │   ├── AS_AmAb1Cfreq001.out
│   │   │   ├── AS_AmAb1Cm06tzvp001.out
│   │   │   ├── AS_AmAb1Cm06tzvp001.sdf
│   │   │   ├── AS_AmAb55Cfreq001.out
│   │   │   ├── AS_AmAb55Cm06tzvp001.out
│   │   │   ├── AS_AmAb55Cm06tzvp001.sdf
│   │   │   ├── AS_AmAd1Bfreq001.out
│   │   │   ├── AS_AmAd1Bm06tzvp001.out
│   │   │   ├── AS_AmAd1Bm06tzvp001.sdf
│   │   │   ├── AS_AmAd36Bfreq001.out
│   │   │   ├── AS_AmAd36Bm06tzvp001.out
│   │   │   ├── AS_AmAd36Bm06tzvp001.sdf
│   │   │   ├── AS_AmT125Efreq001.out
│   │   │   ├── AS_AmT125Em06tzvp001.out
│   │   │   ├── AS_AmT125Em06tzvp001.sdf
│   │   │   ├── AS_AmT128Efreq001.out
│   │   │   ├── AS_AmT128Em06tzvp001.out
│   │   │   ├── AS_AmT128Em06tzvp001.sdf
│   │   │   ├── AS_AmT16Efreq001.out
│   │   │   ├── AS_AmT16Em06tzvp001.out
│   │   │   ├── AS_AmT16Em06tzvp001.sdf
│   │   │   ├── AS_AmT1Cfreq001.out
│   │   │   ├── AS_AmT1Cm06tzvp001.out
│   │   │   ├── AS_AmT1Cm06tzvp001.sdf
│   │   │   ├── AS_AmT282Efreq001.out
│   │   │   ├── AS_AmT282Em06tzvp001.out
│   │   │   ├── AS_AmT282Em06tzvp001.sdf
│   │   │   ├── AS_AmTb11Cfreq001.out
│   │   │   ├── AS_AmTb11Cm06tzvp001.out
│   │   │   ├── AS_AmTb11Cm06tzvp001.sdf
│   │   │   ├── AS_AmTb1Cfreq001.out
│   │   │   ├── AS_AmTb1Cm06tzvp001.out
│   │   │   ├── AS_AmTb1Cm06tzvp001.sdf
│   │   │   ├── AS_AmTb273Cfreq001.out
│   │   │   ├── AS_AmTb273Cm06tzvp001.out
│   │   │   ├── AS_AmTb273Cm06tzvp001.sdf
│   │   │   ├── AS_AmTb2Cfreq001.out
│   │   │   ├── AS_AmTb2Cm06tzvp001.out
│   │   │   ├── AS_AmTb2Cm06tzvp001.sdf
│   │   │   ├── AS_AmTb504Cfreq001.out
│   │   │   ├── AS_AmTb504Cm06tzvp001.out
│   │   │   ├── AS_AmTb504Cm06tzvp001.sdf
│   │   │   ├── AS_AmTd1Bfreq001.out
│   │   │   ├── AS_AmTd1Bm06tzvp001.out
│   │   │   └── AS_AmTd1Bm06tzvp001.sdf
│   │   ├── CR
│   │   │   ├── CR2Ffreq001.out
│   │   │   ├── CR2Fm06tzvp001.out
│   │   │   ├── CR2Fm06tzvp001.sdf
│   │   │   ├── CR507Ffreq001.out
│   │   │   ├── CR507Fm06tzvp001.out
│   │   │   ├── CR507Fm06tzvp001.sdf
│   │   │   ├── CR508Bfreq001.out
│   │   │   ├── CR508Bm06tzvp001.out
│   │   │   ├── CR508Bm06tzvp001.sdf
│   │   │   ├── CR_AmA12Cfreq001.out
│   │   │   ├── CR_AmA12Cm06tzvp001.out
│   │   │   ├── CR_AmA12Cm06tzvp001.sdf
│   │   │   ├── CR_AmA195Cfreq001.out
│   │   │   ├── CR_AmA195Cm06tzvp001.out
│   │   │   ├── CR_AmA195Cm06tzvp001.sdf
│   │   │   ├── CR_AmA1Bfreq001.out
│   │   │   ├── CR_AmA1Bm06tzvp001.out
│   │   │   ├── CR_AmA1Bm06tzvp001.sdf
│   │   │   ├── CR_AmA253Cfreq001.out
│   │   │   ├── CR_AmA253Cm06tzvp001.out
│   │   │   ├── CR_AmA253Cm06tzvp001.sdf
│   │   │   ├── CR_AmA28Cfreq001.out
│   │   │   ├── CR_AmA28Cm06tzvp001.out
│   │   │   ├── CR_AmA28Cm06tzvp001.sdf
│   │   │   ├── CR_AmA7Cfreq001.out
│   │   │   ├── CR_AmA7Cm06tzvp001.out
│   │   │   ├── CR_AmA7Cm06tzvp001.sdf
│   │   │   ├── CR_AmAb1Bfreq001.out
│   │   │   ├── CR_AmAb1Bm06tzvp001.out
│   │   │   ├── CR_AmAb1Bm06tzvp001.sdf
│   │   │   ├── CR_AmAb24Bfreq001.out
│   │   │   ├── CR_AmAb24Bm06tzvp001.out
│   │   │   ├── CR_AmAb24Bm06tzvp001.sdf
│   │   │   ├── CR_AmAd1102Cfreq001.out
│   │   │   ├── CR_AmAd1102Cm06tzvp001.out
│   │   │   ├── CR_AmAd1102Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd1Cfreq001.out
│   │   │   ├── CR_AmAd1Cm06tzvp001.out
│   │   │   ├── CR_AmAd1Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd3Cfreq001.out
│   │   │   ├── CR_AmAd3Cm06tzvp001.out
│   │   │   ├── CR_AmAd3Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd716Cfreq001.out
│   │   │   ├── CR_AmAd716Cm06tzvp001.out
│   │   │   ├── CR_AmAd716Cm06tzvp001.sdf
│   │   │   ├── CR_AmT152Cfreq001.out
│   │   │   ├── CR_AmT152Cm06tzvp001.out
│   │   │   ├── CR_AmT152Cm06tzvp001.sdf
│   │   │   ├── CR_AmT16Cfreq001.out
│   │   │   ├── CR_AmT16Cm06tzvp001.out
│   │   │   ├── CR_AmT16Cm06tzvp001.sdf
│   │   │   ├── CR_AmT1Bfreq001.out
│   │   │   ├── CR_AmT1Bm06tzvp001.out
│   │   │   ├── CR_AmT1Bm06tzvp001.sdf
│   │   │   ├── CR_AmT28Cfreq001.out
│   │   │   ├── CR_AmT28Cm06tzvp001.out
│   │   │   ├── CR_AmT28Cm06tzvp001.sdf
│   │   │   ├── CR_AmT78Cfreq001.out
│   │   │   ├── CR_AmT78Cm06tzvp001.out
│   │   │   ├── CR_AmT78Cm06tzvp001.sdf
│   │   │   ├── CR_AmTb1Bfreq001.out
│   │   │   ├── CR_AmTb1Bm06tzvp001.out
│   │   │   ├── CR_AmTb1Bm06tzvp001.sdf
│   │   │   ├── CR_AmTc137Bfreq001.out
│   │   │   ├── CR_AmTc137Bm06tzvp001.out
│   │   │   ├── CR_AmTc137Bm06tzvp001.sdf
│   │   │   ├── CR_AmTc1Bfreq001.out
│   │   │   ├── CR_AmTc1Bm06tzvp001.out
│   │   │   ├── CR_AmTc1Bm06tzvp001.sdf
│   │   │   ├── CR_AmTc539Bfreq001.out
│   │   │   ├── CR_AmTc539Bm06tzvp001.out
│   │   │   ├── CR_AmTc539Bm06tzvp001.sdf
│   │   │   ├── CR_AmTd14Cfreq001.out
│   │   │   ├── CR_AmTd14Cm06tzvp001.out
│   │   │   ├── CR_AmTd14Cm06tzvp001.sdf
│   │   │   ├── CR_AmTd1Cfreq001.out
│   │   │   ├── CR_AmTd1Cm06tzvp001.out
│   │   │   ├── CR_AmTd1Cm06tzvp001.sdf
│   │   │   ├── CR_AmTd38Cfreq001.out
│   │   │   ├── CR_AmTd38Cm06tzvp001.out
│   │   │   └── CR_AmTd38Cm06tzvp001.sdf
│   │   ├── CS
│   │   │   ├── CS10Ffreq001.out
│   │   │   ├── CS10Fm06tzvp001.out
│   │   │   ├── CS10Fm06tzvp001.sdf
│   │   │   ├── CS11Ffreq001.out
│   │   │   ├── CS11Fm06tzvp001.out
│   │   │   ├── CS11Fm06tzvp001.sdf
│   │   │   ├── CS1Ffreq001.out
│   │   │   ├── CS1Fm06tzvp001.out
│   │   │   ├── CS1Fm06tzvp001.sdf
│   │   │   ├── CS2Ffreq001.out
│   │   │   ├── CS2Fm06tzvp001.out
│   │   │   ├── CS2Fm06tzvp001.sdf
│   │   │   ├── CS301Ffreq001.out
│   │   │   ├── CS301Fm06tzvp001.out
│   │   │   ├── CS301Fm06tzvp001.sdf
│   │   │   ├── CS302Ffreq001.out
│   │   │   ├── CS302Fm06tzvp001.out
│   │   │   ├── CS302Fm06tzvp001.sdf
│   │   │   ├── CS414Ffreq001.out
│   │   │   ├── CS414Fm06tzvp001.out
│   │   │   ├── CS414Fm06tzvp001.sdf
│   │   │   ├── CS415Ffreq001.out
│   │   │   ├── CS415Fm06tzvp001.out
│   │   │   ├── CS415Fm06tzvp001.sdf
│   │   │   ├── CS51Ffreq001.out
│   │   │   ├── CS51Fm06tzvp001.out
│   │   │   ├── CS51Fm06tzvp001.sdf
│   │   │   ├── CS52Ffreq001.out
│   │   │   ├── CS52Fm06tzvp001.out
│   │   │   ├── CS52Fm06tzvp001.sdf
│   │   │   ├── CS_AmA1Bfreq001.out
│   │   │   ├── CS_AmA1Bm06tzvp001.out
│   │   │   ├── CS_AmA1Bm06tzvp001.sdf
│   │   │   ├── CS_AmA23Bfreq001.out
│   │   │   ├── CS_AmA23Bm06tzvp001.out
│   │   │   ├── CS_AmA23Bm06tzvp001.sdf
│   │   │   ├── CS_AmA52Bfreq001.out
│   │   │   ├── CS_AmA52Bm06tzvp001.out
│   │   │   ├── CS_AmA52Bm06tzvp001.sdf
│   │   │   ├── CS_AmA91Bfreq001.out
│   │   │   ├── CS_AmA91Bm06tzvp001.out
│   │   │   ├── CS_AmA91Bm06tzvp001.sdf
│   │   │   ├── CS_AmAb169Bfreq001.out
│   │   │   ├── CS_AmAb169Bm06tzvp001.out
│   │   │   ├── CS_AmAb169Bm06tzvp001.sdf
│   │   │   ├── CS_AmAb1Bfreq001.out
│   │   │   ├── CS_AmAb1Bm06tzvp001.out
│   │   │   ├── CS_AmAb1Bm06tzvp001.sdf
│   │   │   ├── CS_AmAd12Bfreq001.out
│   │   │   ├── CS_AmAd12Bm06tzvp001.out
│   │   │   ├── CS_AmAd12Bm06tzvp001.sdf
│   │   │   ├── CS_AmAd142Bfreq001.out
│   │   │   ├── CS_AmAd142Bm06tzvp001.out
│   │   │   ├── CS_AmAd142Bm06tzvp001.sdf
│   │   │   ├── CS_AmAd1Bfreq001.out
│   │   │   ├── CS_AmAd1Bm06tzvp001.out
│   │   │   ├── CS_AmAd1Bm06tzvp001.sdf
│   │   │   ├── CS_AmT138Cfreq001.out
│   │   │   ├── CS_AmT138Cm06tzvp001.out
│   │   │   ├── CS_AmT138Cm06tzvp001.sdf
│   │   │   ├── CS_AmT144Cfreq001.out
│   │   │   ├── CS_AmT144Cm06tzvp001.out
│   │   │   ├── CS_AmT144Cm06tzvp001.sdf
│   │   │   ├── CS_AmT145Bfreq001.out
│   │   │   ├── CS_AmT145Bm06tzvp001.out
│   │   │   ├── CS_AmT145Bm06tzvp001.sdf
│   │   │   ├── CS_AmT146Bfreq001.out
│   │   │   ├── CS_AmT146Bm06tzvp001.out
│   │   │   ├── CS_AmT146Bm06tzvp001.sdf
│   │   │   ├── CS_AmT18Cfreq001.out
│   │   │   ├── CS_AmT18Cm06tzvp001.out
│   │   │   ├── CS_AmT18Cm06tzvp001.sdf
│   │   │   ├── CS_AmT1Bfreq001.out
│   │   │   ├── CS_AmT1Bm06tzvp001.out
│   │   │   ├── CS_AmT1Bm06tzvp001.sdf
│   │   │   ├── CS_AmT240Cfreq001.out
│   │   │   ├── CS_AmT240Cm06tzvp001.out
│   │   │   ├── CS_AmT240Cm06tzvp001.sdf
│   │   │   ├── CS_AmT96Cfreq001.out
│   │   │   ├── CS_AmT96Cm06tzvp001.out
│   │   │   ├── CS_AmT96Cm06tzvp001.sdf
│   │   │   ├── CS_AmTb1Bfreq001.out
│   │   │   ├── CS_AmTb1Bm06tzvp001.out
│   │   │   ├── CS_AmTb1Bm06tzvp001.sdf
│   │   │   ├── CS_AmTb22Bfreq001.out
│   │   │   ├── CS_AmTb22Bm06tzvp001.out
│   │   │   ├── CS_AmTb22Bm06tzvp001.sdf
│   │   │   ├── CS_AmTb287Bfreq001.out
│   │   │   ├── CS_AmTb287Bm06tzvp001.out
│   │   │   ├── CS_AmTb287Bm06tzvp001.sdf
│   │   │   ├── CS_AmTb37Bfreq001.out
│   │   │   ├── CS_AmTb37Bm06tzvp001.out
│   │   │   ├── CS_AmTb37Bm06tzvp001.sdf
│   │   │   ├── CS_AmTb42Bfreq001.out
│   │   │   ├── CS_AmTb42Bm06tzvp001.out
│   │   │   ├── CS_AmTb42Bm06tzvp001.sdf
│   │   │   ├── CS_AmTd19Bfreq001.out
│   │   │   ├── CS_AmTd19Bm06tzvp001.out
│   │   │   ├── CS_AmTd19Bm06tzvp001.sdf
│   │   │   ├── CS_AmTd1Bfreq001.out
│   │   │   ├── CS_AmTd1Bm06tzvp001.out
│   │   │   ├── CS_AmTd1Bm06tzvp001.sdf
│   │   │   ├── CS_AmTd76Bfreq001.out
│   │   │   ├── CS_AmTd76Bm06tzvp001.out
│   │   │   └── CS_AmTd76Bm06tzvp001.sdf
│   │   ├── LowestR_AR_AmAd1Bfreq001.out
│   │   ├── LowestR_AR_AmAd1Bm06tzvp001.out
│   │   ├── LowestR_AR_AmAd1Bm06tzvp001.sdf
│   │   ├── LowestS_CS_AmT145Bfreq001.out
│   │   ├── LowestS_CS_AmT145Bm06tzvp001.out
│   │   └── LowestS_CS_AmT145Bm06tzvp001.sdf
│   └── Solvent_geometries
│       ├── AR
│       │   ├── AR_AmAd101Jfreq001.out
│       │   ├── AR_AmAd101Jm06tzvp001.out
│       │   ├── AR_AmAd101Jm06tzvp001.sdf
│       │   ├── AR_AmAd1Jfreq001.out
│       │   ├── AR_AmAd1Jm06tzvp001.out
│       │   ├── AR_AmAd1Jm06tzvp001.sdf
│       │   ├── AR_AmAd5Jfreq001.out
│       │   ├── AR_AmAd5Jm06tzvp001.out
│       │   ├── AR_AmAd5Jm06tzvp001.sdf
│       │   ├── AR_AmT1Jfreq001.out
│       │   ├── AR_AmT1Jm06tzvp001.out
│       │   ├── AR_AmT1Jm06tzvp001.sdf
│       │   ├── AR_AmTd3Jfreq001.out
│       │   ├── AR_AmTd3Jm06tzvp001.out
│       │   └── AR_AmTd3Jm06tzvp001.sdf
│       ├── AS
│       │   ├── AS_AmAb55Ffreq001.out
│       │   ├── AS_AmAb55Fm06tzvp001.out
│       │   ├── AS_AmAb55Fm06tzvp001.sdf
│       │   ├── AS_AmTb1Ffreq001.out
│       │   ├── AS_AmTb1Fm06tzvp001.out
│       │   └── AS_AmTb1Fm06tzvp001.sdf
│       ├── CR
│       │   ├── CR_AmTb1Cfreq001.out
│       │   ├── CR_AmTb1Cm06tzvp001.out
│       │   └── CR_AmTb1Cm06tzvp001.sdf
│       ├── CS
│       │   ├── CS_AmAb1Dfreq001.out
│       │   ├── CS_AmAb1Dm06tzvp001.out
│       │   ├── CS_AmAb1Dm06tzvp001.sdf
│       │   ├── CS_AmAd142Dfreq001.out
│       │   ├── CS_AmAd142Dm06tzvp001.out
│       │   ├── CS_AmAd142Dm06tzvp001.sdf
│       │   ├── CS_AmT145Dfreq001.out
│       │   ├── CS_AmT145Dm06tzvp001.out
│       │   ├── CS_AmT145Dm06tzvp001.sdf
│       │   ├── CS_AmTd76Dfreq001.out
│       │   ├── CS_AmTd76Dm06tzvp001.out
│       │   └── CS_AmTd76Dm06tzvp001.sdf
│       ├── LowestR_AR_AmAd1Jfreq001.out
│       ├── LowestR_AR_AmAd1Jm06tzvp001.out
│       ├── LowestR_AR_AmAd1Jm06tzvp001.sdf
│       ├── LowestS_CS_AmT145Dfreq001.out
│       ├── LowestS_CS_AmT145Dm06tzvp001.out
│       └── LowestS_CS_AmT145Dm06tzvp001.sdf
├── FigS2_phosphinamideQD_full_study
│   ├── Gas_geometries
│   │   ├── AR
│   │   │   ├── AR10Efreq001.out
│   │   │   ├── AR10Em06tzvp001.out
│   │   │   ├── AR10Em06tzvp001.sdf
│   │   │   ├── AR1Efreq001.out
│   │   │   ├── AR1Em06tzvp001.out
│   │   │   ├── AR1Em06tzvp001.sdf
│   │   │   ├── AR2Efreq001.out
│   │   │   ├── AR2Em06tzvp001.out
│   │   │   ├── AR2Em06tzvp001.sdf
│   │   │   ├── AR44Efreq001.out
│   │   │   ├── AR44Em06tzvp001.out
│   │   │   ├── AR44Em06tzvp001.sdf
│   │   │   ├── AR45Efreq001.out
│   │   │   ├── AR45Em06tzvp001.out
│   │   │   ├── AR45Em06tzvp001.sdf
│   │   │   ├── AR58Efreq001.out
│   │   │   ├── AR58Em06tzvp001.out
│   │   │   ├── AR58Em06tzvp001.sdf
│   │   │   ├── AR59Efreq001.out
│   │   │   ├── AR59Em06tzvp001.out
│   │   │   ├── AR59Em06tzvp001.sdf
│   │   │   ├── AR9Efreq001.out
│   │   │   ├── AR9Em06tzvp001.out
│   │   │   ├── AR9Em06tzvp001.sdf
│   │   │   ├── AR_AmA1Bfreq001.out
│   │   │   ├── AR_AmA1Bm06tzvp001.out
│   │   │   ├── AR_AmA1Bm06tzvp001.sdf
│   │   │   ├── AR_AmA3Bfreq001.out
│   │   │   ├── AR_AmA3Bm06tzvp001.out
│   │   │   ├── AR_AmA3Bm06tzvp001.sdf
│   │   │   ├── AR_AmA45Bfreq001.out
│   │   │   ├── AR_AmA45Bm06tzvp001.out
│   │   │   ├── AR_AmA45Bm06tzvp001.sdf
│   │   │   ├── AR_AmA48Bfreq001.out
│   │   │   ├── AR_AmA48Bm06tzvp001.out
│   │   │   ├── AR_AmA48Bm06tzvp001.sdf
│   │   │   ├── AR_AmA81Bfreq001.out
│   │   │   ├── AR_AmA81Bm06tzvp001.out
│   │   │   ├── AR_AmA81Bm06tzvp001.sdf
│   │   │   ├── AR_AmA8Bfreq001.out
│   │   │   ├── AR_AmA8Bm06tzvp001.out
│   │   │   ├── AR_AmA8Bm06tzvp001.sdf
│   │   │   ├── AR_AmAb139Bfreq001.out
│   │   │   ├── AR_AmAb139Bm06tzvp001.out
│   │   │   ├── AR_AmAb139Bm06tzvp001.sdf
│   │   │   ├── AR_AmAb1Bfreq001.out
│   │   │   ├── AR_AmAb1Bm06tzvp001.out
│   │   │   ├── AR_AmAb1Bm06tzvp001.sdf
│   │   │   ├── AR_AmAd1Dfreq001.out
│   │   │   ├── AR_AmAd1Dm06tzvp001.out
│   │   │   ├── AR_AmAd1Dm06tzvp001.sdf
│   │   │   ├── AR_AmAd3820Dfreq001.out
│   │   │   ├── AR_AmAd3820Dm06tzvp001.out
│   │   │   ├── AR_AmAd3820Dm06tzvp001.sdf
│   │   │   ├── AR_AmAd4259Dfreq001.out
│   │   │   ├── AR_AmAd4259Dm06tzvp001.out
│   │   │   ├── AR_AmAd4259Dm06tzvp001.sdf
│   │   │   ├── AR_AmT117Cfreq001.out
│   │   │   ├── AR_AmT117Cm06tzvp001.out
│   │   │   ├── AR_AmT117Cm06tzvp001.sdf
│   │   │   ├── AR_AmT14Cfreq001.out
│   │   │   ├── AR_AmT14Cm06tzvp001.out
│   │   │   ├── AR_AmT14Cm06tzvp001.sdf
│   │   │   ├── AR_AmT1Dfreq001.out
│   │   │   ├── AR_AmT1Dm06tzvp001.out
│   │   │   ├── AR_AmT1Dm06tzvp001.sdf
│   │   │   ├── AR_AmT33Cfreq001.out
│   │   │   ├── AR_AmT33Cm06tzvp001.out
│   │   │   ├── AR_AmT33Cm06tzvp001.sdf
│   │   │   ├── AR_AmTb16Dfreq001.out
│   │   │   ├── AR_AmTb16Dm06tzvp001.out
│   │   │   ├── AR_AmTb16Dm06tzvp001.sdf
│   │   │   ├── AR_AmTb1Dfreq001.out
│   │   │   ├── AR_AmTb1Dm06tzvp001.out
│   │   │   ├── AR_AmTb1Dm06tzvp001.sdf
│   │   │   ├── AR_AmTb20Dfreq001.out
│   │   │   ├── AR_AmTb20Dm06tzvp001.out
│   │   │   ├── AR_AmTb20Dm06tzvp001.sdf
│   │   │   ├── AR_AmTd19Dfreq001.out
│   │   │   ├── AR_AmTd19Dm06tzvp001.out
│   │   │   ├── AR_AmTd19Dm06tzvp001.sdf
│   │   │   ├── AR_AmTd1Dfreq001.out
│   │   │   ├── AR_AmTd1Dm06tzvp001.out
│   │   │   ├── AR_AmTd1Dm06tzvp001.sdf
│   │   │   ├── AR_AmTd3Dfreq001.out
│   │   │   ├── AR_AmTd3Dm06tzvp001.out
│   │   │   ├── AR_AmTd3Dm06tzvp001.sdf
│   │   │   ├── AR_AmTd45Dfreq001.out
│   │   │   ├── AR_AmTd45Dm06tzvp001.out
│   │   │   ├── AR_AmTd45Dm06tzvp001.sdf
│   │   │   ├── AR_AmTd487Dfreq001.out
│   │   │   ├── AR_AmTd487Dm06tzvp001.out
│   │   │   ├── AR_AmTd487Dm06tzvp001.sdf
│   │   │   ├── AR_AmTe1Bfreq001.out
│   │   │   ├── AR_AmTe1Bm06tzvp001.out
│   │   │   ├── AR_AmTe1Bm06tzvp001.sdf
│   │   │   ├── AR_AmTe2Bfreq001.out
│   │   │   ├── AR_AmTe2Bm06tzvp001.out
│   │   │   ├── AR_AmTe2Bm06tzvp001.sdf
│   │   │   ├── AR_AmTe3Bfreq001.out
│   │   │   ├── AR_AmTe3Bm06tzvp001.out
│   │   │   └── AR_AmTe3Bm06tzvp001.sdf
│   │   ├── AS
│   │   │   ├── AS109Cfreq001.out
│   │   │   ├── AS109Cm06tzvp001.out
│   │   │   ├── AS109Cm06tzvp001.sdf
│   │   │   ├── AS110Cfreq001.out
│   │   │   ├── AS110Cm06tzvp001.out
│   │   │   ├── AS110Cm06tzvp001.sdf
│   │   │   ├── AS1288Cfreq001.out
│   │   │   ├── AS1288Cm06tzvp001.out
│   │   │   ├── AS1288Cm06tzvp001.sdf
│   │   │   ├── AS1289Cfreq001.out
│   │   │   ├── AS1289Cm06tzvp001.out
│   │   │   ├── AS1289Cm06tzvp001.sdf
│   │   │   ├── AS1Cfreq001.out
│   │   │   ├── AS1Cm06tzvp001.out
│   │   │   ├── AS1Cm06tzvp001.sdf
│   │   │   ├── AS2Cfreq001.out
│   │   │   ├── AS2Cm06tzvp001.out
│   │   │   ├── AS2Cm06tzvp001.sdf
│   │   │   ├── AS306Cfreq001.out
│   │   │   ├── AS306Cm06tzvp001.out
│   │   │   ├── AS306Cm06tzvp001.sdf
│   │   │   ├── AS307Cfreq001.out
│   │   │   ├── AS307Cm06tzvp001.out
│   │   │   ├── AS307Cm06tzvp001.sdf
│   │   │   ├── AS706Cfreq001.out
│   │   │   ├── AS706Cm06tzvp001.out
│   │   │   ├── AS706Cm06tzvp001.sdf
│   │   │   ├── AS707Cfreq001.out
│   │   │   ├── AS707Cm06tzvp001.out
│   │   │   ├── AS707Cm06tzvp001.sdf
│   │   │   ├── AS_AmA161Bfreq001.out
│   │   │   ├── AS_AmA161Bm06tzvp001.out
│   │   │   ├── AS_AmA161Bm06tzvp001.sdf
│   │   │   ├── AS_AmA1Cfreq001.out
│   │   │   ├── AS_AmA1Cm06tzvp001.out
│   │   │   ├── AS_AmA1Cm06tzvp001.sdf
│   │   │   ├── AS_AmA241Bfreq001.out
│   │   │   ├── AS_AmA241Bm06tzvp001.out
│   │   │   ├── AS_AmA241Bm06tzvp001.sdf
│   │   │   ├── AS_AmA31Bfreq001.out
│   │   │   ├── AS_AmA31Bm06tzvp001.out
│   │   │   ├── AS_AmA31Bm06tzvp001.sdf
│   │   │   ├── AS_AmA3Bfreq001.out
│   │   │   ├── AS_AmA3Bm06tzvp001.out
│   │   │   ├── AS_AmA3Bm06tzvp001.sdf
│   │   │   ├── AS_AmA83Bfreq001.out
│   │   │   ├── AS_AmA83Bm06tzvp001.out
│   │   │   ├── AS_AmA83Bm06tzvp001.sdf
│   │   │   ├── AS_AmAb130Cfreq001.out
│   │   │   ├── AS_AmAb130Cm06tzvp001.out
│   │   │   ├── AS_AmAb130Cm06tzvp001.sdf
│   │   │   ├── AS_AmAb150Cfreq001.out
│   │   │   ├── AS_AmAb150Cm06tzvp001.out
│   │   │   ├── AS_AmAb150Cm06tzvp001.sdf
│   │   │   ├── AS_AmAb1Cfreq001.out
│   │   │   ├── AS_AmAb1Cm06tzvp001.out
│   │   │   ├── AS_AmAb1Cm06tzvp001.sdf
│   │   │   ├── AS_AmAb22Cfreq001.out
│   │   │   ├── AS_AmAb22Cm06tzvp001.out
│   │   │   ├── AS_AmAb22Cm06tzvp001.sdf
│   │   │   ├── AS_AmAd1758Dfreq001.out
│   │   │   ├── AS_AmAd1758Dm06tzvp001.out
│   │   │   ├── AS_AmAd1758Dm06tzvp001.sdf
│   │   │   ├── AS_AmAd1Dfreq001.out
│   │   │   ├── AS_AmAd1Dm06tzvp001.out
│   │   │   ├── AS_AmAd1Dm06tzvp001.sdf
│   │   │   ├── AS_AmAd2Dfreq001.out
│   │   │   ├── AS_AmAd2Dm06tzvp001.out
│   │   │   ├── AS_AmAd2Dm06tzvp001.sdf
│   │   │   ├── AS_AmAd7077Dfreq001.out
│   │   │   ├── AS_AmAd7077Dm06tzvp001.out
│   │   │   ├── AS_AmAd7077Dm06tzvp001.sdf
│   │   │   ├── AS_AmT186Bfreq001.out
│   │   │   ├── AS_AmT186Bm06tzvp001.out
│   │   │   ├── AS_AmT186Bm06tzvp001.sdf
│   │   │   ├── AS_AmT1Bfreq001.out
│   │   │   ├── AS_AmT1Bm06tzvp001.out
│   │   │   ├── AS_AmT1Bm06tzvp001.sdf
│   │   │   ├── AS_AmT522Bfreq001.out
│   │   │   ├── AS_AmT522Bm06tzvp001.out
│   │   │   ├── AS_AmT522Bm06tzvp001.sdf
│   │   │   ├── AS_AmT5Bfreq001.out
│   │   │   ├── AS_AmT5Bm06tzvp001.out
│   │   │   ├── AS_AmT5Bm06tzvp001.sdf
│   │   │   ├── AS_AmT725Bfreq001.out
│   │   │   ├── AS_AmT725Bm06tzvp001.out
│   │   │   ├── AS_AmT725Bm06tzvp001.sdf
│   │   │   ├── AS_AmT86Bfreq001.out
│   │   │   ├── AS_AmT86Bm06tzvp001.out
│   │   │   ├── AS_AmT86Bm06tzvp001.sdf
│   │   │   ├── AS_AmTb136Bfreq001.out
│   │   │   ├── AS_AmTb136Bm06tzvp001.out
│   │   │   ├── AS_AmTb136Bm06tzvp001.sdf
│   │   │   ├── AS_AmTb13Bfreq001.out
│   │   │   ├── AS_AmTb13Bm06tzvp001.out
│   │   │   ├── AS_AmTb13Bm06tzvp001.sdf
│   │   │   ├── AS_AmTb1Bfreq001.out
│   │   │   ├── AS_AmTb1Bm06tzvp001.out
│   │   │   ├── AS_AmTb1Bm06tzvp001.sdf
│   │   │   ├── AS_AmTd1Dfreq001.out
│   │   │   ├── AS_AmTd1Dm06tzvp001.out
│   │   │   ├── AS_AmTd1Dm06tzvp001.sdf
│   │   │   ├── AS_AmTd240Dfreq001.out
│   │   │   ├── AS_AmTd240Dm06tzvp001.out
│   │   │   ├── AS_AmTd240Dm06tzvp001.sdf
│   │   │   ├── AS_AmTd35Dfreq001.out
│   │   │   ├── AS_AmTd35Dm06tzvp001.out
│   │   │   ├── AS_AmTd35Dm06tzvp001.sdf
│   │   │   ├── AS_AmTd49Dfreq001.out
│   │   │   ├── AS_AmTd49Dm06tzvp001.out
│   │   │   └── AS_AmTd49Dm06tzvp001.sdf
│   │   ├── CR
│   │   │   ├── CR10Dfreq001.out
│   │   │   ├── CR10Dm06tzvp001.out
│   │   │   ├── CR10Dm06tzvp001.sdf
│   │   │   ├── CR11Dfreq001.out
│   │   │   ├── CR11Dm06tzvp001.out
│   │   │   ├── CR11Dm06tzvp001.sdf
│   │   │   ├── CR1344Dfreq001.out
│   │   │   ├── CR1344Dm06tzvp001.out
│   │   │   ├── CR1344Dm06tzvp001.sdf
│   │   │   ├── CR1345Dfreq001.out
│   │   │   ├── CR1345Dm06tzvp001.out
│   │   │   ├── CR1345Dm06tzvp001.sdf
│   │   │   ├── CR155Dfreq001.out
│   │   │   ├── CR155Dm06tzvp001.out
│   │   │   ├── CR155Dm06tzvp001.sdf
│   │   │   ├── CR156Dfreq001.out
│   │   │   ├── CR156Dm06tzvp001.out
│   │   │   ├── CR156Dm06tzvp001.sdf
│   │   │   ├── CR19Dfreq001.out
│   │   │   ├── CR19Dm06tzvp001.out
│   │   │   ├── CR19Dm06tzvp001.sdf
│   │   │   ├── CR1Dfreq001.out
│   │   │   ├── CR1Dm06tzvp001.out
│   │   │   ├── CR1Dm06tzvp001.sdf
│   │   │   ├── CR20Dfreq001.out
│   │   │   ├── CR20Dm06tzvp001.out
│   │   │   ├── CR20Dm06tzvp001.sdf
│   │   │   ├── CR2Dfreq001.out
│   │   │   ├── CR2Dm06tzvp001.out
│   │   │   ├── CR2Dm06tzvp001.sdf
│   │   │   ├── CR692Dfreq001.out
│   │   │   ├── CR692Dm06tzvp001.out
│   │   │   ├── CR692Dm06tzvp001.sdf
│   │   │   ├── CR693Dfreq001.out
│   │   │   ├── CR693Dm06tzvp001.out
│   │   │   ├── CR693Dm06tzvp001.sdf
│   │   │   ├── CR_AmA17Bfreq001.out
│   │   │   ├── CR_AmA17Bm06tzvp001.out
│   │   │   ├── CR_AmA17Bm06tzvp001.sdf
│   │   │   ├── CR_AmA1Cfreq001.out
│   │   │   ├── CR_AmA1Cm06tzvp001.out
│   │   │   ├── CR_AmA1Cm06tzvp001.sdf
│   │   │   ├── CR_AmA70Bfreq001.out
│   │   │   ├── CR_AmA70Bm06tzvp001.out
│   │   │   ├── CR_AmA70Bm06tzvp001.sdf
│   │   │   ├── CR_AmAb1527Cfreq001.out
│   │   │   ├── CR_AmAb1527Cm06tzvp001.out
│   │   │   ├── CR_AmAb1527Cm06tzvp001.sdf
│   │   │   ├── CR_AmAb28Cfreq001.out
│   │   │   ├── CR_AmAb28Cm06tzvp001.out
│   │   │   ├── CR_AmAb28Cm06tzvp001.sdf
│   │   │   ├── CR_AmAb39Cfreq001.out
│   │   │   ├── CR_AmAb39Cm06tzvp001.out
│   │   │   ├── CR_AmAb39Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd159Cfreq001.out
│   │   │   ├── CR_AmAd159Cm06tzvp001.out
│   │   │   ├── CR_AmAd159Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd161Cfreq001.out
│   │   │   ├── CR_AmAd161Cm06tzvp001.out
│   │   │   ├── CR_AmAd161Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd1Cfreq001.out
│   │   │   ├── CR_AmAd1Cm06tzvp001.out
│   │   │   ├── CR_AmAd1Cm06tzvp001.sdf
│   │   │   ├── CR_AmAd63Cfreq001.out
│   │   │   ├── CR_AmAd63Cm06tzvp001.out
│   │   │   ├── CR_AmAd63Cm06tzvp001.sdf
│   │   │   ├── CR_AmT132Cfreq001.out
│   │   │   ├── CR_AmT132Cm06tzvp001.out
│   │   │   ├── CR_AmT132Cm06tzvp001.sdf
│   │   │   ├── CR_AmT191Cfreq001.out
│   │   │   ├── CR_AmT191Cm06tzvp001.out
│   │   │   ├── CR_AmT191Cm06tzvp001.sdf
│   │   │   ├── CR_AmT1Cfreq001.out
│   │   │   ├── CR_AmT1Cm06tzvp001.out
│   │   │   ├── CR_AmT1Cm06tzvp001.sdf
│   │   │   ├── CR_AmT208Cfreq001.out
│   │   │   ├── CR_AmT208Cm06tzvp001.out
│   │   │   ├── CR_AmT208Cm06tzvp001.sdf
│   │   │   ├── CR_AmT257Cfreq001.out
│   │   │   ├── CR_AmT257Cm06tzvp001.out
│   │   │   ├── CR_AmT257Cm06tzvp001.sdf
│   │   │   ├── CR_AmT98Cfreq001.out
│   │   │   ├── CR_AmT98Cm06tzvp001.out
│   │   │   ├── CR_AmT98Cm06tzvp001.sdf
│   │   │   ├── CR_AmTb1Cfreq001.out
│   │   │   ├── CR_AmTb1Cm06tzvp001.out
│   │   │   ├── CR_AmTb1Cm06tzvp001.sdf
│   │   │   ├── CR_AmTb74Cfreq001.out
│   │   │   ├── CR_AmTb74Cm06tzvp001.out
│   │   │   ├── CR_AmTb74Cm06tzvp001.sdf
│   │   │   ├── CR_AmTd1Cfreq001.out
│   │   │   ├── CR_AmTd1Cm06tzvp001.out
│   │   │   ├── CR_AmTd1Cm06tzvp001.sdf
│   │   │   ├── CR_AmTd24Cfreq001.out
│   │   │   ├── CR_AmTd24Cm06tzvp001.out
│   │   │   └── CR_AmTd24Cm06tzvp001.sdf
│   │   ├── CS
│   │   │   ├── CS1484Gfreq001.out
│   │   │   ├── CS1484Gm06tzvp001.out
│   │   │   ├── CS1484Gm06tzvp001.sdf
│   │   │   ├── CS1485Gfreq001.out
│   │   │   ├── CS1485Gm06tzvp001.out
│   │   │   ├── CS1485Gm06tzvp001.sdf
│   │   │   ├── CS1486Gfreq001.out
│   │   │   ├── CS1486Gm06tzvp001.out
│   │   │   ├── CS1486Gm06tzvp001.sdf
│   │   │   ├── CS1Gfreq001.out
│   │   │   ├── CS1Gm06tzvp001.out
│   │   │   ├── CS1Gm06tzvp001.sdf
│   │   │   ├── CS2Gfreq001.out
│   │   │   ├── CS2Gm06tzvp001.out
│   │   │   ├── CS2Gm06tzvp001.sdf
│   │   │   ├── CS320Gfreq001.out
│   │   │   ├── CS320Gm06tzvp001.out
│   │   │   ├── CS320Gm06tzvp001.sdf
│   │   │   ├── CS321Gfreq001.out
│   │   │   ├── CS321Gm06tzvp001.out
│   │   │   ├── CS321Gm06tzvp001.sdf
│   │   │   ├── CS424Gfreq001.out
│   │   │   ├── CS424Gm06tzvp001.out
│   │   │   ├── CS424Gm06tzvp001.sdf
│   │   │   ├── CS425Gfreq001.out
│   │   │   ├── CS425Gm06tzvp001.out
│   │   │   ├── CS425Gm06tzvp001.sdf
│   │   │   ├── CS557Gfreq001.out
│   │   │   ├── CS557Gm06tzvp001.out
│   │   │   ├── CS557Gm06tzvp001.sdf
│   │   │   ├── CS558Gfreq001.out
│   │   │   ├── CS558Gm06tzvp001.out
│   │   │   ├── CS558Gm06tzvp001.sdf
│   │   │   ├── CS65Gfreq001.out
│   │   │   ├── CS65Gm06tzvp001.out
│   │   │   ├── CS65Gm06tzvp001.sdf
│   │   │   ├── CS66Gfreq001.out
│   │   │   ├── CS66Gm06tzvp001.out
│   │   │   ├── CS66Gm06tzvp001.sdf
│   │   │   ├── CS_AmA1Cfreq001.out
│   │   │   ├── CS_AmA1Cm06tzvp001.out
│   │   │   ├── CS_AmA1Cm06tzvp001.sdf
│   │   │   ├── CS_AmA26Cfreq001.out
│   │   │   ├── CS_AmA26Cm06tzvp001.out
│   │   │   ├── CS_AmA26Cm06tzvp001.sdf
│   │   │   ├── CS_AmA271Cfreq001.out
│   │   │   ├── CS_AmA271Cm06tzvp001.out
│   │   │   ├── CS_AmA271Cm06tzvp001.sdf
│   │   │   ├── CS_AmA800Cfreq001.out
│   │   │   ├── CS_AmA800Cm06tzvp001.out
│   │   │   ├── CS_AmA800Cm06tzvp001.sdf
│   │   │   ├── CS_AmA88Cfreq001.out
│   │   │   ├── CS_AmA88Cm06tzvp001.out
│   │   │   ├── CS_AmA88Cm06tzvp001.sdf
│   │   │   ├── CS_AmAb14Cfreq001.out
│   │   │   ├── CS_AmAb14Cm06tzvp001.out
│   │   │   ├── CS_AmAb14Cm06tzvp001.sdf
│   │   │   ├── CS_AmAb1Cfreq001.out
│   │   │   ├── CS_AmAb1Cm06tzvp001.out
│   │   │   ├── CS_AmAb1Cm06tzvp001.sdf
│   │   │   ├── CS_AmAb20Cfreq001.out
│   │   │   ├── CS_AmAb20Cm06tzvp001.out
│   │   │   ├── CS_AmAb20Cm06tzvp001.sdf
│   │   │   ├── CS_AmAb40Cfreq001.out
│   │   │   ├── CS_AmAb40Cm06tzvp001.out
│   │   │   ├── CS_AmAb40Cm06tzvp001.sdf
│   │   │   ├── CS_AmAd12Dfreq001.out
│   │   │   ├── CS_AmAd12Dm06tzvp001.out
│   │   │   ├── CS_AmAd12Dm06tzvp001.sdf
│   │   │   ├── CS_AmAd1Dfreq001.out
│   │   │   ├── CS_AmAd1Dm06tzvp001.out
│   │   │   ├── CS_AmAd1Dm06tzvp001.sdf
│   │   │   ├── CS_AmT148Cfreq001.out
│   │   │   ├── CS_AmT148Cm06tzvp001.out
│   │   │   ├── CS_AmT148Cm06tzvp001.sdf
│   │   │   ├── CS_AmT1Cfreq001.out
│   │   │   ├── CS_AmT1Cm06tzvp001.out
│   │   │   ├── CS_AmT1Cm06tzvp001.sdf
│   │   │   ├── CS_AmT2Bfreq001.out
│   │   │   ├── CS_AmT2Bm06tzvp001.out
│   │   │   ├── CS_AmT2Bm06tzvp001.sdf
│   │   │   ├── CS_AmT4Cfreq001.out
│   │   │   ├── CS_AmT4Cm06tzvp001.out
│   │   │   ├── CS_AmT4Cm06tzvp001.sdf
│   │   │   ├── CS_AmT5Bfreq001.out
│   │   │   ├── CS_AmT5Bm06tzvp001.out
│   │   │   ├── CS_AmT5Bm06tzvp001.sdf
│   │   │   ├── CS_AmTb1374Cfreq001.out
│   │   │   ├── CS_AmTb1374Cm06tzvp001.out
│   │   │   ├── CS_AmTb1374Cm06tzvp001.sdf
│   │   │   ├── CS_AmTb58Cfreq001.out
│   │   │   ├── CS_AmTb58Cm06tzvp001.out
│   │   │   ├── CS_AmTb58Cm06tzvp001.sdf
│   │   │   ├── CS_AmTb77Cfreq001.out
│   │   │   ├── CS_AmTb77Cm06tzvp001.out
│   │   │   ├── CS_AmTb77Cm06tzvp001.sdf
│   │   │   ├── CS_AmTd189Dfreq001.out
│   │   │   ├── CS_AmTd189Dm06tzvp001.out
│   │   │   ├── CS_AmTd189Dm06tzvp001.sdf
│   │   │   ├── CS_AmTd192Dfreq001.out
│   │   │   ├── CS_AmTd192Dm06tzvp001.out
│   │   │   ├── CS_AmTd192Dm06tzvp001.sdf
│   │   │   ├── CS_AmTd1Dfreq001.out
│   │   │   ├── CS_AmTd1Dm06tzvp001.out
│   │   │   ├── CS_AmTd1Dm06tzvp001.sdf
│   │   │   ├── CS_AmTd790Dfreq001.out
│   │   │   ├── CS_AmTd790Dm06tzvp001.out
│   │   │   ├── CS_AmTd790Dm06tzvp001.sdf
│   │   │   ├── CS_AmTd9Dfreq001.out
│   │   │   ├── CS_AmTd9Dm06tzvp001.out
│   │   │   └── CS_AmTd9Dm06tzvp001.sdf
│   │   ├── LowestR_AR_AmAb1Bfreq001.out
│   │   ├── LowestR_AR_AmAb1Bm06tzvp001.out
│   │   ├── LowestR_AR_AmAb1Bm06tzvp001.sdf
│   │   ├── LowestS_CS_AmTd1Dfreq001.out
│   │   ├── LowestS_CS_AmTd1Dm06tzvp001.out
│   │   └── LowestS_CS_AmTd1Dm06tzvp001.sdf
│   └── Solvent_geometries
│       ├── AR
│       │   ├── AR_AmAb1Nfreq001.out
│       │   ├── AR_AmAb1Nm06tzvp001.out
│       │   ├── AR_AmAb1Nm06tzvp001.sdf
│       │   ├── AR_AmTe1Nfreq001.out
│       │   ├── AR_AmTe1Nm06tzvp001.out
│       │   └── AR_AmTe1Nm06tzvp001.sdf
│       ├── AS
│       │   ├── AS_AmAb1Bfreq001.out
│       │   ├── AS_AmAb1Bm06tzvp001.out
│       │   ├── AS_AmAb1Bm06tzvp001.sdf
│       │   ├── AS_AmT1Bfreq001.out
│       │   ├── AS_AmT1Bm06tzvp001.out
│       │   ├── AS_AmT1Bm06tzvp001.sdf
│       │   ├── AS_AmTd240Bfreq001.out
│       │   ├── AS_AmTd240Bm06tzvp001.out
│       │   └── AS_AmTd240Bm06tzvp001.sdf
│       ├── CR
│       │   ├── CR_AmAd161Mfreq001.out
│       │   ├── CR_AmAd161Mm06tzvp001.out
│       │   ├── CR_AmAd161Mm06tzvp001.sdf
│       │   ├── CR_AmT132Mfreq001.out
│       │   ├── CR_AmT132Mm06tzvp001.out
│       │   ├── CR_AmT132Mm06tzvp001.sdf
│       │   ├── CR_AmTb1Mfreq001.out
│       │   ├── CR_AmTb1Mm06tzvp001.out
│       │   └── CR_AmTb1Mm06tzvp001.sdf
│       ├── CS
│       │   ├── CS_AmA88Lfreq001.out
│       │   ├── CS_AmA88Lm06tzvp001.out
│       │   ├── CS_AmA88Lm06tzvp001.sdf
│       │   ├── CS_AmAb1Lfreq001.out
│       │   ├── CS_AmAb1Lm06tzvp001.out
│       │   ├── CS_AmAb1Lm06tzvp001.sdf
│       │   ├── CS_AmTd1Lfreq001.out
│       │   ├── CS_AmTd1Lm06tzvp001.out
│       │   └── CS_AmTd1Lm06tzvp001.sdf
│       ├── LowestR_AR_AmTe1Nfreq001.out
│       ├── LowestR_AR_AmTe1Nm06tzvp001.out
│       ├── LowestR_AR_AmTe1Nm06tzvp001.sdf
│       ├── LowestS_CS_AmTd1Lfreq001.out
│       ├── LowestS_CS_AmTd1Lm06tzvp001.out
│       └── LowestS_CS_AmTd1Lm06tzvp001.sdf
├── Fig2_amide
│   ├── I
│   │   ├── CatAfreq001.out
│   │   ├── CatAm06tzvp001.out
│   │   └── CatAm06tzvp001.sdf
│   ├── II
│   │   ├── 1Bfreq001.out
│   │   ├── 1Bm06tzvp001.out
│   │   └── 1Bm06tzvp001.sdf
│   ├── II-III
│   │   ├── TSCHCfreq001.out
│   │   ├── TSCHCm06tzvp001.out
│   │   └── TSCHCm06tzvp001.sdf
│   ├── III
│   │   ├── 2Bfreq001.out
│   │   ├── 2Bm06tzvp001.out
│   │   └── 2Bm06tzvp001.sdf
│   ├── III-IV
│   │   ├── TSCBGfreq001.out
│   │   ├── TSCBGm06tzvp001.out
│   │   └── TSCBGm06tzvp001.sdf
│   ├── IV
│   │   ├── 3Cfreq001.out
│   │   ├── 3Cm06tzvp001.out
│   │   └── 3Cm06tzvp001.sdf
│   ├── V
│   │   ├── 4aCfreq001.out
│   │   ├── 4aCm06tzvp001.out
│   │   └── 4aCm06tzvp001.sdf
│   ├── V-VI
│   │   ├── TSBBDfreq001.out
│   │   ├── TSBBDm06tzvp001.out
│   │   └── TSBBDm06tzvp001.sdf
│   ├── VI
│   │   ├── 5Bfreq001.out
│   │   ├── 5Bm06tzvp001.out
│   │   └── 5Bm06tzvp001.sdf
│   └── VI-I
│       ├── 5-1Afreq001.out
│       ├── 5-1Am06tzvp001.out
│       └── 5-1Am06tzvp001.sdf
├── Fig2_phosphinamide
│   ├── I
│   │   ├── CatAfreq001.out
│   │   ├── CatAm06tzvp001.out
│   │   └── CatAm06tzvp001.sdf
│   ├── II
│   │   ├── 1Bfreq001.out
│   │   ├── 1Bm06tzvp001.out
│   │   └── 1Bm06tzvp001.sdf
│   ├── II-III
│   │   ├── TS1-2Cfreq001.out
│   │   ├── TS1-2Cm06tzvp001.out
│   │   └── TS1-2Cm06tzvp001.sdf
│   ├── III
│   │   ├── 2Bfreq001.out
│   │   ├── 2Bm06tzvp001.out
│   │   └── 2Bm06tzvp001.sdf
│   ├── III-IV
│   │   ├── TS2-3Cfreq001.out
│   │   ├── TS2-3Cm06tzvp001.out
│   │   └── TS2-3Cm06tzvp001.sdf
│   ├── IV
│   │   ├── 3Bfreq001.out
│   │   ├── 3Bm06tzvp001.out
│   │   └── 3Bm06tzvp001.sdf
│   ├── V
│   │   ├── 4aCfreq001.out
│   │   ├── 4aCm06tzvp001.out
│   │   └── 4aCm06tzvp001.sdf
│   ├── V-VI
│   │   ├── TSBBDfreq001.out
│   │   ├── TSBBDm06tzvp001.out
│   │   └── TSBBDm06tzvp001.sdf
│   ├── VI
│   │   ├── 5Bfreq001.out
│   │   ├── 5Bm06tzvp001.out
│   │   └── 5Bm06tzvp001.sdf
│   └── VI-I
│       ├── 5-1Afreq001.out
│       ├── 5-1Am06tzvp001.out
│       └── 5-1Am06tzvp001.sdf
├── Fig3
│   ├── Cation1Bfreq001.out
│   ├── Cation1Bfreq001_tz.sdf
│   ├── Cation1Bm06tzvp001.out
│   ├── Cation2Bfreq001.out
│   ├── Cation2Bfreq001_tz.sdf
│   ├── Cation2Bm06tzvp001.out
│   ├── Cation3Bfreq001.out
│   ├── Cation3Bfreq001_tz.sdf
│   ├── Cation3Bm06tzvp001.out
│   ├── Cation4Bfreq001.out
│   ├── Cation4Bfreq001_tz.sdf
│   ├── Cation4Bm06tzvp001.out
│   ├── Cation5Bfreq001.out
│   ├── Cation5Bfreq001_tz.sdf
│   └── Cation5Bm06tzvp001.out
├── Fig5
│   ├── AS_AmA1Ffreq001.out
│   ├── AS_AmA1Ffreq001_tz.sdf
│   ├── AS_AmA1Fm06tzvp001.out
│   ├── AS_AmB1Ffreq001.out
│   ├── AS_AmB1Ffreq001_tz.sdf
│   ├── AS_AmB1Fm06tzvp001.out
│   ├── AS_AmB2Ffreq001.out
│   ├── AS_AmB2Ffreq001_tz.sdf
│   ├── AS_AmB2Fm06tzvp001.out
│   ├── AS_AmT1Ffreq001.out
│   ├── AS_AmT1Ffreq001_tz.sdf
│   ├── AS_AmT1Fm06tzvp001.out
│   ├── AS_AmU1Ffreq001.out
│   ├── AS_AmU1Ffreq001_tz.sdf
│   ├── AS_AmU1Fm06tzvp001.out
│   ├── CS_AmA1Ffreq001.out
│   ├── CS_AmA1Ffreq001_tz.sdf
│   ├── CS_AmA1Fm06tzvp001.out
│   ├── CS_AmB1Ffreq001.out
│   ├── CS_AmB1Ffreq001_tz.sdf
│   ├── CS_AmB1Fm06tzvp001.out
│   ├── CS_AmB2Ffreq001.out
│   ├── CS_AmB2Ffreq001_tz.sdf
│   ├── CS_AmB2Fm06tzvp001.out
│   ├── CS_AmT1Ffreq001.out
│   ├── CS_AmT1Ffreq001_tz.sdf
│   ├── CS_AmT1Fm06tzvp001.out
│   ├── CS_AmU1Ffreq001.out
│   ├── CS_AmU1Ffreq001_tz.sdf
│   └── CS_AmU1Fm06tzvp001.out
├── Fig6
│   ├── Int10Bfreq001.out
│   ├── Int10Bm06tzvp001.out
│   ├── Int10Bm06tzvp001.sdf
│   ├── Int11Bfreq001.out
│   ├── Int11Bm06tzvp001.out
│   ├── Int11Bm06tzvp001.sdf
│   ├── Int1Afreq001.out
│   ├── Int1Am06tzvp001.out
│   ├── Int1Am06tzvp001.sdf
│   ├── Int2Afreq001.out
│   ├── Int2Am06tzvp001.out
│   ├── Int2Am06tzvp001.sdf
│   ├── Int3Afreq001.out
│   ├── Int3Am06tzvp001.out
│   ├── Int3Am06tzvp001.sdf
│   ├── Int4Afreq001.out
│   ├── Int4Am06tzvp001.out
│   ├── Int4Am06tzvp001.sdf
│   ├── Int5Afreq001.out
│   ├── Int5Am06tzvp001.out
│   ├── Int5Am06tzvp001.sdf
│   ├── Int6Afreq001.out
│   ├── Int6Am06tzvp001.out
│   ├── Int6Am06tzvp001.sdf
│   ├── Int7Bfreq001.out
│   ├── Int7Bm06tzvp001.out
│   ├── Int7Bm06tzvp001.sdf
│   ├── Int8Bfreq001.out
│   ├── Int8Bm06tzvp001.out
│   ├── Int8Bm06tzvp001.sdf
│   ├── Int9Bfreq001.out
│   ├── Int9Bm06tzvp001.out
│   └── Int9Bm06tzvp001.sdf
└── Fig7_amideQ_full_study
    ├── Gas_geometries
    │   ├── AR
    │   │   ├── AR1Dfreq001.out
    │   │   ├── AR1Dm06tzvp001.out
    │   │   ├── AR1Dm06tzvp001.sdf
    │   │   ├── AR2Dfreq001.out
    │   │   ├── AR2Dm06tzvp001.out
    │   │   ├── AR2Dm06tzvp001.sdf
    │   │   ├── AR3Dfreq001.out
    │   │   ├── AR3Dm06tzvp001.out
    │   │   ├── AR3Dm06tzvp001.sdf
    │   │   ├── AR4Dfreq001.out
    │   │   ├── AR4Dm06tzvp001.out
    │   │   ├── AR4Dm06tzvp001.sdf
    │   │   ├── AR5Dfreq001.out
    │   │   ├── AR5Dm06tzvp001.out
    │   │   ├── AR5Dm06tzvp001.sdf
    │   │   ├── AR6Dfreq001.out
    │   │   ├── AR6Dm06tzvp001.out
    │   │   ├── AR6Dm06tzvp001.sdf
    │   │   ├── AR7Bfreq001.out
    │   │   ├── AR7Bm06tzvp001.out
    │   │   ├── AR7Bm06tzvp001.sdf
    │   │   ├── AR8Bfreq001.out
    │   │   ├── AR8Bm06tzvp001.out
    │   │   ├── AR8Bm06tzvp001.sdf
    │   │   ├── AR9Bfreq001.out
    │   │   ├── AR9Bm06tzvp001.out
    │   │   ├── AR9Bm06tzvp001.sdf
    │   │   ├── AR_AmA1132Bfreq001.out
    │   │   ├── AR_AmA1132Bm06tzvp001.out
    │   │   ├── AR_AmA1132Bm06tzvp001.sdf
    │   │   ├── AR_AmA1Bfreq001.out
    │   │   ├── AR_AmA1Bm06tzvp001.out
    │   │   ├── AR_AmA1Bm06tzvp001.sdf
    │   │   ├── AR_AmA56Bfreq001.out
    │   │   ├── AR_AmA56Bm06tzvp001.out
    │   │   ├── AR_AmA56Bm06tzvp001.sdf
    │   │   ├── AR_AmA928Bfreq001.out
    │   │   ├── AR_AmA928Bm06tzvp001.out
    │   │   ├── AR_AmA928Bm06tzvp001.sdf
    │   │   ├── AR_AmT111Bfreq001.out
    │   │   ├── AR_AmT111Bm06tzvp001.out
    │   │   ├── AR_AmT111Bm06tzvp001.sdf
    │   │   ├── AR_AmT117Bfreq001.out
    │   │   ├── AR_AmT117Bm06tzvp001.out
    │   │   ├── AR_AmT117Bm06tzvp001.sdf
    │   │   ├── AR_AmT185Bfreq001.out
    │   │   ├── AR_AmT185Bm06tzvp001.out
    │   │   ├── AR_AmT185Bm06tzvp001.sdf
    │   │   ├── AR_AmT1Bfreq001.out
    │   │   ├── AR_AmT1Bm06tzvp001.out
    │   │   └── AR_AmT1Bm06tzvp001.sdf
    │   ├── AS
    │   │   ├── AS1Efreq001.out
    │   │   ├── AS1Em06tzvp001.out
    │   │   ├── AS1Em06tzvp001.sdf
    │   │   ├── AS2Efreq001.out
    │   │   ├── AS2Em06tzvp001.out
    │   │   ├── AS2Em06tzvp001.sdf
    │   │   ├── AS3Efreq001.out
    │   │   ├── AS3Em06tzvp001.out
    │   │   ├── AS3Em06tzvp001.sdf
    │   │   ├── AS4Efreq001.out
    │   │   ├── AS4Em06tzvp001.out
    │   │   ├── AS4Em06tzvp001.sdf
    │   │   ├── AS5Efreq001.out
    │   │   ├── AS5Em06tzvp001.out
    │   │   ├── AS5Em06tzvp001.sdf
    │   │   ├── AS6Efreq001.out
    │   │   ├── AS6Em06tzvp001.out
    │   │   ├── AS6Em06tzvp001.sdf
    │   │   ├── AS_AmA120Bfreq001.out
    │   │   ├── AS_AmA120Bm06tzvp001.out
    │   │   ├── AS_AmA120Bm06tzvp001.sdf
    │   │   ├── AS_AmA14Bfreq001.out
    │   │   ├── AS_AmA14Bm06tzvp001.out
    │   │   ├── AS_AmA14Bm06tzvp001.sdf
    │   │   ├── AS_AmA1Bfreq001.out
    │   │   ├── AS_AmA1Bm06tzvp001.out
    │   │   ├── AS_AmA1Bm06tzvp001.sdf
    │   │   ├── AS_AmA2Bfreq001.out
    │   │   ├── AS_AmA2Bm06tzvp001.out
    │   │   ├── AS_AmA2Bm06tzvp001.sdf
    │   │   ├── AS_AmA78Bfreq001.out
    │   │   ├── AS_AmA78Bm06tzvp001.out
    │   │   ├── AS_AmA78Bm06tzvp001.sdf
    │   │   ├── AS_AmA90Bfreq001.out
    │   │   ├── AS_AmA90Bm06tzvp001.out
    │   │   ├── AS_AmA90Bm06tzvp001.sdf
    │   │   ├── AS_AmT11Bfreq001.out
    │   │   ├── AS_AmT11Bm06tzvp001.out
    │   │   ├── AS_AmT11Bm06tzvp001.sdf
    │   │   ├── AS_AmT186Bfreq001.out
    │   │   ├── AS_AmT186Bm06tzvp001.out
    │   │   ├── AS_AmT186Bm06tzvp001.sdf
    │   │   ├── AS_AmT1Bfreq001.out
    │   │   ├── AS_AmT1Bm06tzvp001.out
    │   │   ├── AS_AmT1Bm06tzvp001.sdf
    │   │   ├── AS_AmT2316Bfreq001.out
    │   │   ├── AS_AmT2316Bm06tzvp001.out
    │   │   ├── AS_AmT2316Bm06tzvp001.sdf
    │   │   ├── AS_AmT332Bfreq001.out
    │   │   ├── AS_AmT332Bm06tzvp001.out
    │   │   ├── AS_AmT332Bm06tzvp001.sdf
    │   │   ├── AS_AmT94Bfreq001.out
    │   │   ├── AS_AmT94Bm06tzvp001.out
    │   │   ├── AS_AmT94Bm06tzvp001.sdf
    │   │   ├── AS_AmT968Bfreq001.out
    │   │   ├── AS_AmT968Bm06tzvp001.out
    │   │   └── AS_AmT968Bm06tzvp001.sdf
    │   ├── CR
    │   │   ├── CR10Bfreq001.out
    │   │   ├── CR10Bm06tzvp001.out
    │   │   ├── CR10Bm06tzvp001.sdf
    │   │   ├── CR11Bfreq001.out
    │   │   ├── CR11Bm06tzvp001.out
    │   │   ├── CR11Bm06tzvp001.sdf
    │   │   ├── CR1Cfreq001.out
    │   │   ├── CR1Cm06tzvp001.out
    │   │   ├── CR1Cm06tzvp001.sdf
    │   │   ├── CR2Cfreq001.out
    │   │   ├── CR2Cm06tzvp001.out
    │   │   ├── CR2Cm06tzvp001.sdf
    │   │   ├── CR3Cfreq001.out
    │   │   ├── CR3Cm06tzvp001.out
    │   │   ├── CR3Cm06tzvp001.sdf
    │   │   ├── CR4Cfreq001.out
    │   │   ├── CR4Cm06tzvp001.out
    │   │   ├── CR4Cm06tzvp001.sdf
    │   │   ├── CR5Cfreq001.out
    │   │   ├── CR5Cm06tzvp001.out
    │   │   ├── CR5Cm06tzvp001.sdf
    │   │   ├── CR6Cfreq001.out
    │   │   ├── CR6Cm06tzvp001.out
    │   │   ├── CR6Cm06tzvp001.sdf
    │   │   ├── CR7Cfreq001.out
    │   │   ├── CR7Cm06tzvp001.out
    │   │   ├── CR7Cm06tzvp001.sdf
    │   │   ├── CR8Cfreq001.out
    │   │   ├── CR8Cm06tzvp001.out
    │   │   ├── CR8Cm06tzvp001.sdf
    │   │   ├── CR9Bfreq001.out
    │   │   ├── CR9Bm06tzvp001.out
    │   │   ├── CR9Bm06tzvp001.sdf
    │   │   ├── CR_AmA1Efreq001.out
    │   │   ├── CR_AmA1Em06tzvp001.out
    │   │   ├── CR_AmA1Em06tzvp001.sdf
    │   │   ├── CR_AmA31Efreq001.out
    │   │   ├── CR_AmA31Em06tzvp001.out
    │   │   ├── CR_AmA31Em06tzvp001.sdf
    │   │   ├── CR_AmA38Efreq001.out
    │   │   ├── CR_AmA38Em06tzvp001.out
    │   │   ├── CR_AmA38Em06tzvp001.sdf
    │   │   ├── CR_AmA44Efreq001.out
    │   │   ├── CR_AmA44Em06tzvp001.out
    │   │   ├── CR_AmA44Em06tzvp001.sdf
    │   │   ├── CR_AmA522Efreq001.out
    │   │   ├── CR_AmA522Em06tzvp001.out
    │   │   ├── CR_AmA522Em06tzvp001.sdf
    │   │   ├── CR_AmA77Efreq001.out
    │   │   ├── CR_AmA77Em06tzvp001.out
    │   │   ├── CR_AmA77Em06tzvp001.sdf
    │   │   ├── CR_AmT118Cfreq001.out
    │   │   ├── CR_AmT118Cm06tzvp001.out
    │   │   ├── CR_AmT118Cm06tzvp001.sdf
    │   │   ├── CR_AmT128Cfreq001.out
    │   │   ├── CR_AmT128Cm06tzvp001.out
    │   │   ├── CR_AmT128Cm06tzvp001.sdf
    │   │   ├── CR_AmT132Cfreq001.out
    │   │   ├── CR_AmT132Cm06tzvp001.out
    │   │   ├── CR_AmT132Cm06tzvp001.sdf
    │   │   ├── CR_AmT1Cfreq001.out
    │   │   ├── CR_AmT1Cm06tzvp001.out
    │   │   ├── CR_AmT1Cm06tzvp001.sdf
    │   │   ├── CR_AmT313Cfreq001.out
    │   │   ├── CR_AmT313Cm06tzvp001.out
    │   │   ├── CR_AmT313Cm06tzvp001.sdf
    │   │   ├── CR_AmT43Cfreq001.out
    │   │   ├── CR_AmT43Cm06tzvp001.out
    │   │   ├── CR_AmT43Cm06tzvp001.sdf
    │   │   ├── CR_AmT99Cfreq001.out
    │   │   ├── CR_AmT99Cm06tzvp001.out
    │   │   └── CR_AmT99Cm06tzvp001.sdf
    │   ├── CS
    │   │   ├── CS10Dfreq001.out
    │   │   ├── CS10Dm06tzvp001.out
    │   │   ├── CS10Dm06tzvp001.sdf
    │   │   ├── CS11Dfreq001.out
    │   │   ├── CS11Dm06tzvp001.out
    │   │   ├── CS11Dm06tzvp001.sdf
    │   │   ├── CS12Dfreq001.out
    │   │   ├── CS12Dm06tzvp001.out
    │   │   ├── CS12Dm06tzvp001.sdf
    │   │   ├── CS13Dfreq001.out
    │   │   ├── CS13Dm06tzvp001.out
    │   │   ├── CS13Dm06tzvp001.sdf
    │   │   ├── CS1Dfreq001.out
    │   │   ├── CS1Dm06tzvp001.out
    │   │   ├── CS1Dm06tzvp001.sdf
    │   │   ├── CS2Dfreq001.out
    │   │   ├── CS2Dm06tzvp001.out
    │   │   ├── CS2Dm06tzvp001.sdf
    │   │   ├── CS3Dfreq001.out
    │   │   ├── CS3Dm06tzvp001.out
    │   │   ├── CS3Dm06tzvp001.sdf
    │   │   ├── CS4Dfreq001.out
    │   │   ├── CS4Dm06tzvp001.out
    │   │   ├── CS4Dm06tzvp001.sdf
    │   │   ├── CS5Dfreq001.out
    │   │   ├── CS5Dm06tzvp001.out
    │   │   ├── CS5Dm06tzvp001.sdf
    │   │   ├── CS6Dfreq001.out
    │   │   ├── CS6Dm06tzvp001.out
    │   │   ├── CS6Dm06tzvp001.sdf
    │   │   ├── CS7Dfreq001.out
    │   │   ├── CS7Dm06tzvp001.out
    │   │   ├── CS7Dm06tzvp001.sdf
    │   │   ├── CS8Dfreq001.out
    │   │   ├── CS8Dm06tzvp001.out
    │   │   ├── CS8Dm06tzvp001.sdf
    │   │   ├── CS9Dfreq001.out
    │   │   ├── CS9Dm06tzvp001.out
    │   │   ├── CS9Dm06tzvp001.sdf
    │   │   ├── CS_AmA145Dfreq001.out
    │   │   ├── CS_AmA145Dm06tzvp001.out
    │   │   ├── CS_AmA145Dm06tzvp001.sdf
    │   │   ├── CS_AmA185Dfreq001.out
    │   │   ├── CS_AmA185Dm06tzvp001.out
    │   │   ├── CS_AmA185Dm06tzvp001.sdf
    │   │   ├── CS_AmA1Dfreq001.out
    │   │   ├── CS_AmA1Dm06tzvp001.out
    │   │   ├── CS_AmA1Dm06tzvp001.sdf
    │   │   ├── CS_AmA3Dfreq001.out
    │   │   ├── CS_AmA3Dm06tzvp001.out
    │   │   ├── CS_AmA3Dm06tzvp001.sdf
    │   │   ├── CS_AmA98Dfreq001.out
    │   │   ├── CS_AmA98Dm06tzvp001.out
    │   │   ├── CS_AmA98Dm06tzvp001.sdf
    │   │   ├── CS_AmT14Cfreq001.out
    │   │   ├── CS_AmT14Cm06tzvp001.out
    │   │   ├── CS_AmT14Cm06tzvp001.sdf
    │   │   ├── CS_AmT236Cfreq001.out
    │   │   ├── CS_AmT236Cm06tzvp001.out
    │   │   ├── CS_AmT236Cm06tzvp001.sdf
    │   │   ├── CS_AmT4Cfreq001.out
    │   │   ├── CS_AmT4Cm06tzvp001.out
    │   │   ├── CS_AmT4Cm06tzvp001.sdf
    │   │   ├── CS_AmT530Cfreq001.out
    │   │   ├── CS_AmT530Cm06tzvp001.out
    │   │   ├── CS_AmT530Cm06tzvp001.sdf
    │   │   ├── CS_AmT549Cfreq001.out
    │   │   ├── CS_AmT549Cm06tzvp001.out
    │   │   ├── CS_AmT549Cm06tzvp001.sdf
    │   │   ├── CS_AmT914Cfreq001.out
    │   │   ├── CS_AmT914Cm06tzvp001.out
    │   │   └── CS_AmT914Cm06tzvp001.sdf
    │   ├── LowestR_AR7Bfreq001.out
    │   ├── LowestR_AR7Bm06tzvp001.out
    │   ├── LowestR_AR7Bm06tzvp001.sdf
    │   ├── LowestS_CS1Dfreq001.out
    │   ├── LowestS_CS1Dm06tzvp001.out
    │   └── LowestS_CS1Dm06tzvp001.sdf
    └── Solvent_geometries
        ├── AR
        │   ├── AR7Mfreq001.out
        │   ├── AR7Mm06tzvp001.out
        │   ├── AR7Mm06tzvp001.sdf
        │   ├── AR9Mfreq001.out
        │   ├── AR9Mm06tzvp001.out
        │   ├── AR9Mm06tzvp001.sdf
        │   ├── AR_AmA1Mfreq001.out
        │   ├── AR_AmA1Mm06tzvp001.out
        │   ├── AR_AmA1Mm06tzvp001.sdf
        │   ├── AR_AmT1Mfreq001.out
        │   ├── AR_AmT1Mm06tzvp001.out
        │   └── AR_AmT1Mm06tzvp001.sdf
        ├── AS
        │   ├── AS_AmA2Dfreq001.out
        │   ├── AS_AmA2Dm06tzvp001.out
        │   ├── AS_AmA2Dm06tzvp001.sdf
        │   ├── AS_AmT1Dfreq001.out
        │   ├── AS_AmT1Dm06tzvp001.out
        │   └── AS_AmT1Dm06tzvp001.sdf
        ├── CR
        │   ├── CR_AmA44Efreq001.out
        │   ├── CR_AmA44Em06tzvp001.out
        │   ├── CR_AmA44Em06tzvp001.sdf
        │   ├── CR_AmT1AIfreq001.out
        │   ├── CR_AmT1AIm06tzvp001.out
        │   └── CR_AmT1AIm06tzvp001.sdf
        ├── CS
        │   ├── CS1Dfreq001.out
        │   ├── CS1Dm06tzvp001.out
        │   ├── CS1Dm06tzvp001.sdf
        │   ├── CS_AmA14Ffreq001.out
        │   ├── CS_AmA14Fm06tzvp001.out
        │   ├── CS_AmA14Fm06tzvp001.sdf
        │   ├── CS_AmA3Ffreq001.out
        │   ├── CS_AmA3Fm06tzvp001.out
        │   └── CS_AmA3Fm06tzvp001.sdf
        ├── LowestR_AR7Mfreq001.out
        ├── LowestR_AR7Mm06tzvp001.out
        ├── LowestR_AR7Mm06tzvp001.sdf
        ├── LowestS_CS1Dfreq001.out
        ├── LowestS_CS1Dm06tzvp001.out
        └── LowestS_CS1Dm06tzvp001.sdf