diff --git a/README.md b/README.md index 27fba2b..b209b23 100644 --- a/README.md +++ b/README.md @@ -17,16 +17,21 @@ benchmarks/ │ ├── results/*.json # 100 optimizer runs (L-BFGS-B, Nelder-Mead, Optax, …) — full-matrix CLI output │ └── forcefields/ # Optimized force fields per run from the matrix output ├── rh-enamide/ # Rh-enamide TS (Donoghue 2008), 9 molecules -│ └── convergence/ # Ratio-gated end-to-end optimization +│ ├── convergence/ # Canonical: QFUERZA-start (starting_point="qfuerza", current default) +│ └── from-published/ # Opt-out baseline: published-FF-start (starting_point="published") ├── heck-relay/ # Heck relay (Rosales 2020), 23 molecules -│ ├── convergence/ # Ratio-gated end-to-end optimization +│ ├── convergence/ # Canonical: QFUERZA-start +│ ├── from-published/ # Opt-out baseline: published-FF-start │ └── diagnostic/ # Three-baseline diagnostic (q2mm#277 loader bug) ├── pd-allyl-amination/ # Pd allyl amination (Wahlers 2021), 21 molecules -│ └── convergence/ +│ ├── convergence/ # Canonical: QFUERZA-start +│ └── from-published/ # Opt-out baseline: published-FF-start ├── pd-1,4-conjugate-addition/ # Pd 1,4-conjugate addition (Wahlers 2021), 10 molecules -│ └── convergence/ +│ ├── convergence/ # Canonical: QFUERZA-start +│ └── from-published/ # Opt-out baseline: published-FF-start └── rh-1,4-conjugate-addition/ # Rh 1,4-conjugate addition (Wahlers 2022), 10 molecules - └── convergence/ + ├── convergence/ # Canonical: QFUERZA-start + └── from-published/ # Opt-out baseline: published-FF-start qfuerza-zenodo/ # QFUERZA paper validation data (Farrugia 2025) ├── README.md @@ -38,9 +43,17 @@ Two standard directory layouts: - `convergence/` — output of `scripts/regenerate_convergence_results.py` in q2mm, the canonical end-to-end ratio-gated optimization pipeline. + As of q2mm PR #290, the canonical default is `starting_point="qfuerza"` + (Hessian-derived bond/angle scalars on the chemist-provided OPT + topology — see the [QFUERZA-recovery doc](https://github.com/ericchansen/q2mm/blob/master/docs/benchmarks/qfuerza-recovery.md)). Every published-FF system has exactly one of these. Contains - `validation_results.json`, `paper_metrics.json`, and the optimized - `.fld` force field. + `validation_results.json`, `paper_metrics.json`, the optimized + `.fld` force field, and `per_param_comparison.md`. +- `from-published/` — same script, opt-out baseline produced with + `--starting-point published`. These are the legacy + literature-start runs preserved for backend-vs-literature + comparisons and side-by-side with the canonical QFUERZA-start + results. Same file layout as `convergence/`. - `results/` + `forcefields/` — output of the legacy full-matrix `q2mm-benchmark` CLI. Currently kept only for `ch3f/`, which is the source of the optimizer-matrix table in diff --git a/benchmarks/CONVERGENCE_README.md b/benchmarks/CONVERGENCE_README.md index 608bb1a..fd4a033 100644 --- a/benchmarks/CONVERGENCE_README.md +++ b/benchmarks/CONVERGENCE_README.md @@ -3,13 +3,29 @@ This directory and its sibling `/convergence/` directories hold the canonical baseline data for the published-FF benchmark systems. -## What's in each `/convergence/` directory +As of q2mm PR #290, the canonical layout is: + +- `/convergence/` — **canonical default**: QFUERZA-start + (`starting_point="qfuerza"`). Bond/angle force constants and + equilibria are derived from the QM Hessian via QFUERZA (Farrugia + 2025) on top of the chemist-provided OPT substructure topology. +- `/from-published/` — opt-out baseline: published-FF-start + (`starting_point="published"`). Literature OPT values are used as + the initial parameters. Preserved for backend-vs-literature + comparison. + +Both subdirectories follow the same file layout (see below). See +[`docs/benchmarks/qfuerza-recovery.md`](https://github.com/ericchansen/q2mm/blob/master/docs/benchmarks/qfuerza-recovery.md) +for the framing. + +## What's in each `/convergence/` (or `from-published/`) directory | File | Purpose | |------|---------| | `validation_results.json` | Top-level per-system summary: param counts, initial objective score, initial JaxLoss, ratio, ratio status, per-category Seminario fit, optimization result (when run). | | `paper_metrics.json` | Per-category Seminario + post-optimization fit (R², RMSD, MAE, n_refs for bond_length, bond_angle, eig_diagonal). | | `_optimized.fld` | (Optional) Optimized force field, written only when the ratio gate passes and L-BFGS-B optimization actually ran. | +| `per_param_comparison.md` | (QFUERZA-start runs) per-parameter comparison of published vs QFUERZA-optimized OPT-row scalars, bucketed by chemical motif. | Every JSON file is **strict JSON** (no `Infinity`/`NaN` — diverged values are encoded as structured `ratio_status: "diverged"` with `ratio: null`), @@ -32,18 +48,16 @@ From a checkout of `ericchansen/q2mm`, with the supporting-info data extracted (or `Q2MM_SUPPORTING_INFO` pointing at it): ```bash -# Regenerate baseline only (~60-90 min for all 5 systems on a single GPU) +# Canonical: QFUERZA-start (default since q2mm PR #290) — writes to convergence/ python scripts/regenerate_convergence_results.py \ - --skip-optimization \ --output-dir ../q2mm-data/benchmarks -# Add optimization to systems that pass the ratio gate +# Opt-out: published-FF-start baseline — writes to from-published/ python scripts/regenerate_convergence_results.py \ - --system rh-enamide \ - --system pd-allyl \ + --starting-point published \ --output-dir ../q2mm-data/benchmarks -# Experimental: bypass the ratio gate for borderline systems +# Single system, ratio-gate bypass for borderline systems python scripts/regenerate_convergence_results.py \ --system pd-conjugate \ --ratio-tol none \ diff --git a/benchmarks/CROSS_SYSTEM_R2_RMSD.md b/benchmarks/CROSS_SYSTEM_R2_RMSD.md new file mode 100644 index 0000000..d5f3aa7 --- /dev/null +++ b/benchmarks/CROSS_SYSTEM_R2_RMSD.md @@ -0,0 +1,63 @@ +## R² / RMSD comparison: published paper vs q2mm @ published vs q2mm @ QFUERZA + +Per-system, per-category goodness of fit between MM predictions and the QM training data. _Same reference data is used for both q2mm columns_ (the published TSFF papers use the same training set, evaluated through MacroModel/MM3* instead of q2mm/JaxEngine). + +### rh-enamide + +| Metric | Published paper R²/RMSD | q2mm @ published start | q2mm @ QFUERZA start | +|---|---:|---:|---:| +| Bond length | R²=— / RMSD=0.03 Å | R²=0.9892 / RMSD=0.03859 Å | R²=0.9791 / RMSD=0.05371 Å | +| Bond angle | R²=— / RMSD=2 deg | R²=0.9545 / RMSD=3.206 deg | R²=0.9503 / RMSD=3.349 deg | +| Hessian eig (diag) | R²=— / RMSD=— mdyn/Å | R²=0.9683 / RMSD=0.06762 mdyn/Å | R²=0.9689 / RMSD=0.067 mdyn/Å | +| Final OF | — | 2.699e+05 | 2.943e+05 | +| Optimizer L-BFGS-B iters | — | 13 | 20 | + +_Paper note: Donoghue 2008 is paywalled. Bond RMSD ≤ 0.03 Å and angle RMSD < 2° are upper bounds from Tables 5–6. Energy RMSD ~0.4 kcal/mol from Table 7. Eigenvalue R² not reported by the paper. External-selectivity MUE = 0.6 kcal/mol over 18 test cases._ + +### pd-allyl + +| Metric | Published paper R²/RMSD | q2mm @ published start | q2mm @ QFUERZA start | +|---|---:|---:|---:| +| Bond length | R²=0.988 / RMSD=— Å | R²=0.04612 / RMSD=0.37 Å | R²=0.4155 / RMSD=0.2896 Å | +| Bond angle | R²=0.988 / RMSD=— deg | R²=0.3311 / RMSD=14.26 deg | R²=0.4905 / RMSD=12.45 deg | +| Hessian eig (diag) | R²=0.998 / RMSD=— mdyn/Å | R²=-2.822 / RMSD=0.2789 mdyn/Å | R²=-2.594 / RMSD=0.2705 mdyn/Å | +| Final OF | — | 7.991e+06 | 6.140e+06 | +| Optimizer L-BFGS-B iters | — | 2 | 3 | + +_Paper note: Main text: 'R² values for the internal validation range from 0.988 to 0.998 for geometric and Hessian eigenvalues.' The 0.988 is the AGGREGATE geometric R² (bonds+angles+torsions combined) — not per-category. The 0.998 is Hessian eigenvalue R². Charges R² = 0.822. Energy values are EXTERNAL: 77 selectivity predictions, R² = 0.41, MUE = 4.4 kJ/mol = 1.05 kcal/mol._ + +### pd-conjugate + +| Metric | Published paper R²/RMSD | q2mm @ published start | q2mm @ QFUERZA start | +|---|---:|---:|---:| +| Bond length | R²=0.99 / RMSD=— Å | R²=0.9495 / RMSD=0.07567 Å | R²=0.4048 / RMSD=0.2598 Å | +| Bond angle | R²=0.99 / RMSD=— deg | R²=0.03686 / RMSD=17.9 deg | R²=0.1546 / RMSD=16.77 deg | +| Hessian eig (diag) | R²=— / RMSD=— mdyn/Å | R²=-9.642 / RMSD=0.4119 mdyn/Å | R²=-4.641 / RMSD=0.2999 mdyn/Å | +| Final OF | — | 7.235e+06 | 6.220e+06 | +| Optimizer L-BFGS-B iters | — | 3 | 5 | + +_Paper note: Internal R² > 0.99 (aggregate, slopes ~1.01) per docs citing paper. No per-category or eigenvalue R² accessible. DOI correction: 10.1021/acs.joc.1c00136 is correct (the joc.0c02918 in some README files is wrong, 404s). Wahlers dissertation Ch. 5 (not Ch. 4). Energy: 82 external predictions, R² = 0.877, MUE = 1.8 kJ/mol = 0.43 kcal/mol._ + +### rh-conjugate + +| Metric | Published paper R²/RMSD | q2mm @ published start | q2mm @ QFUERZA start | +|---|---:|---:|---:| +| Bond length | R²=0.95 / RMSD=— Å | R²=0.8219 / RMSD=0.1651 Å | R²=0.777 / RMSD=0.1847 Å | +| Bond angle | R²=0.95 / RMSD=— deg | R²=0.5398 / RMSD=15.2 deg | R²=0.3374 / RMSD=18.24 deg | +| Hessian eig (diag) | R²=— / RMSD=— mdyn/Å | R²=-12.85 / RMSD=0.4639 mdyn/Å | R²=-4.746 / RMSD=0.2988 mdyn/Å | +| Final OF | — | 5.095e+06 | 7.668e+06 | +| Optimizer L-BFGS-B iters | — | 4 | 2 | + +_Paper note: No published paper. Internal aggregate (all categories pooled): bisphosphine slopes 0.94–1.01, R² 0.91–0.99; diene slopes 1.0–1.07, R² 0.92–0.99. No per-category breakdown. R² 0.95 cells are midpoint of those ranges. Energy values are bisphosphine 67-structure EXTERNAL validation: R² = 0.64, MUE = 4.1 kJ/mol = 0.98 kcal/mol. Diene class: R² = 0.37, MUE = 5.3 kJ/mol. Wahlers dissertation Ch. 6 (not Ch. 5)._ + +### heck-relay + +| Metric | Published paper R²/RMSD | q2mm @ published start | q2mm @ QFUERZA start | +|---|---:|---:|---:| +| Bond length | R²=— / RMSD=— Å | R²=0.983 / RMSD=0.04261 Å | R²=-6228 / RMSD=25.77 Å | +| Bond angle | R²=— / RMSD=— deg | R²=0.9088 / RMSD=5.19 deg | R²=-8.348 / RMSD=52.56 deg | +| Hessian eig (diag) | R²=— / RMSD=— mdyn/Å | R²=-14.28 / RMSD=0.5056 mdyn/Å | R²=-4.662 / RMSD=0.3078 mdyn/Å | +| Final OF | — | 1.454e+06 | 1.317e+08 | +| Optimizer L-BFGS-B iters | — | 7 | 0 | + +_Paper note: Main text says slope/R² 'near unity' for bonds/angles/torsions/eigenvalues — numeric values are in SI Figs S3–S6 (not accessible). Training-set geometry mean RMSD = 0.25 Å. Energy values are EXTERNAL selectivity validation against 151 corrected experimental points: R² = 0.89, MUE = 1.8 kJ/mol = 0.43 kcal/mol, RMSD = 2.3 kJ/mol = 0.55 kcal/mol._ diff --git a/benchmarks/heck-relay/convergence/heck-relay_optimized.fld b/benchmarks/heck-relay/convergence/heck-relay_optimized.fld index a6c51a7..e16283b 100644 --- a/benchmarks/heck-relay/convergence/heck-relay_optimized.fld +++ b/benchmarks/heck-relay/convergence/heck-relay_optimized.fld @@ -1028,25 +1028,25 @@ C Radius Eps Offset Charge Atm1 Lp(not used in MM3) C (ang) (kcal/mole) (ang) -6 - C1 2.1127 0.1671 0.0000 0000 O 2 - C2 2.0883 0.0544 0.0000 O200 O 1 + C1 1.9400 0.0560 0.0000 0000 O 2 + C2 1.9400 0.0560 0.0000 O200 O 1 C2 1.9600 0.0560 0.0000 0000 O 1 MM3 (JCC,1164,87) - C3 2.1954 0.1122 0.0000 0000 O 1 + C3 2.0400 0.0270 0.0000 0000 O 1 CP 1.9400 0.0560 0.0000 1.0000 0000 O 2 CR 1.9600 0.0560 0.0000 0000 O 2 O2 1.8200 0.0590 0.0000 0000 O 1 - O3 1.7477 0.0543 0.0000 0000 O 1 + O3 1.8200 0.0590 0.0000 0000 O 1 OM 1.8200 0.0590 0.0000 -1.0000 0000 O 2 OP 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp2 Oxonium, WCS (CU) OQ 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp3 Oxonium, WCS (CU) - H1 1.7611 0.0011 0.0000 SX00 O 3 + H1 1.6200 0.0200 0.0000 SX00 O 3 H1 1.6200 0.0200 -0.0770 0000 O 1 MM3 (JCC,1164,87) H2 1.6000 0.0160 0.0000 0000 O 1 H3 1.6000 0.0150 0.0000 N200 O 2 H3 1.6000 0.0180 0.0000 0000 O 1 H4 1.6000 0.0340 0.0000 0000 O 2 N1 1.9300 0.0430 0.0000 0000 O 2 - N2 2.0793 0.0936 0.0000 0000 O 2 + N2 1.9300 0.0430 0.0000 0000 O 2 N3 1.9300 0.0430 0.0000 0000 O 1 N4 1.9300 0.0430 0.0000 1.0000 0000 O 2 N5 1.9300 0.0430 0.0000 1.0000 0000 O 2 @@ -1054,13 +1054,13 @@ B3 2.1500 0.0140 0.0000 -1.0000 0000 O 2 SX 2.1500 0.2020 0.0000 0000 O 2 PX 2.2200 0.1680 0.0000 0000 O 2 - F0 1.8880 0.1792 0.0000 0000 O 2 + F0 1.7100 0.0750 0.0000 0000 O 2 Cl 2.0700 0.2400 0.0000 0000 O 2 Br 2.2200 0.3200 0.0000 0000 O 2 I0 2.3600 0.4240 0.0000 0000 O 2 Si 2.2900 0.1400 0.0000 0000 O 2 Z0 2.0000 0.6300 0.0000 2.0000 0000 A 2 WCS (CU) Barium - PD 1.6338 0.3917 0.0000 1.0000 0000 O 2 + PD 1.7000 0.4140 0.0000 1.0000 0000 O 2 END OF NONBONDED INTERACTIONS C C @@ -1864,41 +1864,41 @@ -2 aA 1 2 3 180.0000 45.0000 1 AA 3 1.3927 4.4976 0.7339 - 1 H1 3 1.0637 4.4977 0.7698 - 1 C3 4 1.4532 4.3772 1.3883 - 1 H1 4 1.0651 5.4198 0.4272 - 1 C3 5 1.5864 4.2256 -0.0536 - 1 H1 5 1.2147 5.2437 0.6075 - 1 2 3 2.0030 4.1462 -3.5269 - 1 2 5 2.0095 2.3841 -1.6173 - 1 3 4 2.1101 2.3558 -1.5079 - 1 4 5 1.4179 6.3611 0.0000 - 2 1 2 3 90.2967 1.9406 -a2 1 2 3 169.5275 0.0000 - 2 1 2 5 173.7132 0.0000 -a2 1 2 5 98.4584 0.8361 + 1 H1 3 1.0896 1.4105 0.7698 + 1 C3 4 1.5050 0.1943 1.3883 + 1 H1 4 1.0896 1.4105 0.4272 + 1 C3 5 1.5050 0.1943 -0.0536 + 1 H1 5 1.0896 1.4105 0.6075 + 1 2 3 2.2381 0.3348 -3.5269 + 1 2 5 2.2381 0.3348 -1.6173 + 1 3 4 1.4023 0.2460 -1.5079 + 1 4 5 1.4023 0.2460 0.0000 + 2 1 2 3 138.8479 0.1440 +a2 1 2 3 138.8479 0.1440 + 2 1 2 5 138.8479 0.1440 +a2 1 2 5 138.8479 0.1440 2 1 2 6 76.3339 0.9927 - 2 3 2 5 88.0613 -0.0880 + 2 3 2 5 36.0745 1.1349 2 2 3 AA 116.6215 0.7557 - 2 2 3 H1 113.5758 0.9988 + 2 2 3 H1 110.3979 0.5000 2 4 3 AA 111.7267 0.5083 - 2 4 3 H1 107.2035 0.5083 - 2 2 3 4 67.3452 -0.2159 - 2 H1 4 H1 114.6116 0.6350 + 2 4 3 H1 119.9359 0.5000 + 2 2 3 4 71.9628 -7.5615 + 2 H1 4 H1 115.1743 0.5000 2 H1 4 C0 114.9351 0.8771 2 C0 4 C0 111.4190 1.2871 - 2 3 4 5 114.0270 0.0109 - 2 3 4 H1 89.4623 0.4790 + 2 3 4 5 119.8743 0.1789 + 2 3 4 H1 119.9359 0.5000 2 3 4 C0 100.5922 0.0302 - 2 5 4 H1 118.3145 0.5492 + 2 5 4 H1 119.9359 0.5000 2 5 4 C0 119.6851 1.0231 - 2 H1 5 H1 115.9226 0.2123 + 2 H1 5 H1 115.1743 0.5000 2 H1 5 C0 116.1208 0.6083 2 C0 5 C0 113.2840 0.5994 - 2 2 5 4 83.5143 0.0408 - 2 2 5 H1 105.0032 0.3563 + 2 2 5 4 71.9628 -7.5615 + 2 2 5 H1 110.3979 0.5000 2 2 5 C0 109.5826 0.0867 - 2 4 5 H1 118.4793 0.5976 + 2 4 5 H1 119.9359 0.5000 2 4 5 C0 120.0459 0.9143 4 00 00 3 2 0.0000 0.0000 0.0000 4 00 00 3 4 0.0000 0.0000 0.0000 @@ -1909,61 +1909,61 @@ a4 00 1 2 5 0.0000 0.0000 0.0000 4 00 1 2 6 0.0000 0.0000 0.0000 4 1 2 3 00 0.0000 0.0000 0.0000 a4 1 2 3 00 0.0000 0.0000 0.0000 - 4 1 2 3 4 -2.1659 2.1667 2.1638 -a4 1 2 3 4 -2.1659 2.1667 2.1638 + 4 1 2 3 4 0.0000 0.0000 0.0000 +a4 1 2 3 4 0.0000 0.0000 0.0000 4 5 2 3 00 0.0000 0.0000 0.0000 - 4 5 2 3 4 2.1668 2.1684 -2.1653 - 4 1 2 5 4 -2.1659 2.1667 2.1638 -a4 1 2 5 4 -2.1659 2.1667 2.1638 - 4 1 2 5 H1 -2.1636 2.1642 2.1602 -a4 1 2 5 H1 -2.1636 2.1642 2.1602 - 4 1 2 5 C0 -2.1657 -2.1626 2.1645 -a4 1 2 5 C0 -2.1657 -2.1626 2.1645 - 4 3 2 5 4 2.1668 2.1684 -2.1653 - 4 3 2 5 H1 2.1633 2.1638 -2.1592 - 4 3 2 5 C0 2.1668 2.1684 -2.1653 + 4 5 2 3 4 0.0000 0.0000 0.0000 + 4 1 2 5 4 0.0000 0.0000 0.0000 +a4 1 2 5 4 0.0000 0.0000 0.0000 + 4 1 2 5 H1 0.0000 0.0000 0.0000 +a4 1 2 5 H1 0.0000 0.0000 0.0000 + 4 1 2 5 C0 0.0000 0.0000 0.0000 +a4 1 2 5 C0 0.0000 0.0000 0.0000 + 4 3 2 5 4 0.0000 0.0000 0.0000 + 4 3 2 5 H1 0.0000 0.0000 0.0000 + 4 3 2 5 C0 0.0000 0.0000 0.0000 4 00 3 4 5 0.0000 0.0000 0.0000 4 00 3 4 H1 0.0000 0.0000 0.0000 4 00 3 4 C0 0.0000 0.0000 0.0000 - 4 2 3 4 5 -2.1649 -2.1662 -2.1675 - 4 2 3 4 H1 2.1652 -2.1648 2.1639 - 4 2 3 4 C0 -2.1649 -2.1662 -2.1675 - 4 C0 4 5 C0 1.1862 -1.2178 2.1644 - 4 C0 4 5 H1 -1.5134 -1.2179 -2.1645 - 4 H1 4 5 C0 -1.5134 -1.2186 -2.1645 - 4 H1 4 5 H1 -2.1648 -1.2188 -2.1655 - 4 3 4 5 2 -2.1649 -2.1662 -2.1675 - 4 3 4 5 H1 -2.1695 -2.1593 -2.1647 - 4 3 4 5 C0 1.1862 -2.1645 2.1644 - 4 H1 4 5 2 2.1652 -2.1648 2.1639 - 4 C0 4 5 2 -2.1649 -2.1662 -2.1675 + 4 2 3 4 5 0.0000 0.0000 0.0000 + 4 2 3 4 H1 0.0000 0.0000 0.0000 + 4 2 3 4 C0 0.0000 0.0000 0.0000 + 4 C0 4 5 C0 0.0000 0.0000 0.0000 + 4 C0 4 5 H1 0.0000 0.0000 0.0000 + 4 H1 4 5 C0 0.0000 0.0000 0.0000 + 4 H1 4 5 H1 0.0000 0.0000 0.0000 + 4 3 4 5 2 0.0000 0.0000 0.0000 + 4 3 4 5 H1 0.0000 0.0000 0.0000 + 4 3 4 5 C0 0.0000 0.0000 0.0000 + 4 H1 4 5 2 0.0000 0.0000 0.0000 + 4 C0 4 5 2 0.0000 0.0000 0.0000 4 00 4 C2 00 0.0000 0.0000 0.0000 - 4 C0 4 C3 C0 1.1862 -2.1645 2.1646 - 4 C0 4 C3 03 1.1862 -2.1645 2.1644 - 4 C0 4 C3 H1 -1.5134 -2.1646 -2.1645 - 4 H1 4 C3 C0 -1.5130 -2.1646 -2.1641 - 4 H1 4 C3 O3 -2.1645 2.1645 2.1644 - 4 H1 4 C3 H1 2.1642 -2.1638 2.1643 - 4 3 4 C3 C0 1.1862 -2.1645 2.1644 - 4 3 4 C3 O3 2.1644 -2.1646 -2.1638 - 4 3 4 C3 H1 -2.1638 -2.1637 -2.1596 - 4 5 4 C3 C0 1.1871 -2.1645 2.1638 - 4 5 4 C3 O3 2.1644 -2.1646 -2.1638 - 4 5 4 C3 H1 -2.1638 -2.1637 -2.1596 + 4 C0 4 C3 C0 0.0000 0.0000 0.0000 + 4 C0 4 C3 03 0.0000 0.0000 0.0000 + 4 C0 4 C3 H1 0.0000 0.0000 0.0000 + 4 H1 4 C3 C0 0.0000 0.0000 0.0000 + 4 H1 4 C3 O3 0.0000 0.0000 0.0000 + 4 H1 4 C3 H1 0.0000 0.0000 0.0000 + 4 3 4 C3 C0 0.0000 0.0000 0.0000 + 4 3 4 C3 O3 0.0000 0.0000 0.0000 + 4 3 4 C3 H1 0.0000 0.0000 0.0000 + 4 5 4 C3 C0 0.0000 0.0000 0.0000 + 4 5 4 C3 O3 0.0000 0.0000 0.0000 + 4 5 4 C3 H1 0.0000 0.0000 0.0000 4 00 5 C2 00 0.0000 0.0000 0.0000 - 4 C0 5 C3 C0 1.1862 -2.1645 2.1644 + 4 C0 5 C3 C0 0.0000 0.0000 0.0000 4 C0 5 C3 O3 0.0000 0.0000 0.0000 - 4 C0 5 C3 H1 -1.5134 -2.1646 -2.1637 - 4 H1 5 C3 C0 -1.5134 -2.1646 -2.1641 - 4 H1 5 C3 O3 -2.1645 2.1645 2.1651 - 4 H1 5 C3 H1 2.1642 -2.1638 2.1642 + 4 C0 5 C3 H1 0.0000 0.0000 0.0000 + 4 H1 5 C3 C0 0.0000 0.0000 0.0000 + 4 H1 5 C3 O3 0.0000 0.0000 0.0000 + 4 H1 5 C3 H1 0.0000 0.0000 0.0000 4 2 5 C3 00 0.0000 0.0000 0.0000 - 4 2 5 C3 C0 -2.1649 -2.1662 -2.1675 - 4 2 5 C3 O3 2.1646 2.1646 2.1646 - 4 2 5 C3 H1 2.1650 -2.1660 -2.1621 - 4 4 5 C3 C0 1.1862 -2.1645 2.1648 - 4 4 5 C3 O3 2.1644 -2.1646 -2.1640 - 4 4 5 C3 H1 -2.1638 -2.1637 -2.1596 + 4 2 5 C3 C0 0.0000 0.0000 0.0000 + 4 2 5 C3 O3 0.0000 0.0000 0.0000 + 4 2 5 C3 H1 0.0000 0.0000 0.0000 + 4 4 5 C3 C0 0.0000 0.0000 0.0000 + 4 4 5 C3 O3 0.0000 0.0000 0.0000 + 4 4 5 C3 H1 0.0000 0.0000 0.0000 5 3 2 00 00 0.0000 0.0000 5 5 4 00 00 0.0000 0.0000 5 4 5 00 00 0.0000 0.0000 @@ -1971,31 +1971,31 @@ a4 1 2 5 C0 -2.1657 -2.1626 2.1645 C Palladium pyridine OPT 9 PD.N2*AA -2 - 1 1 2 2.1454 1.6314 -3.5972 + 1 1 2 2.2018 0.0352 -3.5972 1 2 3 1.3408 3.7931 -2.9786 1 H1 3 1.0896 5.4813 0.1467 2 1 2 3 120.7554 1.6895 - 4 AA 2 3 00 0.0000 10.4169 0.0000 - 4 1 2 3 00 0.0000 0.7573 0.0000 - 4 1 2 3 H1 0.0000 4.9174 0.0000 + 4 AA 2 3 00 0.0000 0.0000 0.0000 + 4 1 2 3 00 0.0000 0.0000 0.0000 + 4 1 2 3 H1 0.0000 0.0000 0.0000 -3 C Palladium oxazoline OPT 9 PD.N2=C2-O3-C3-C3-2 -2 - 1 1 2 2.0635 3.7680 -2.7750 - 1 2 3 1.2513 9.8141 -1.8078 - 1 2 6 1.5512 3.9395 -1.9370 - 1 3 4 1.2866 7.3321 0.1915 - 1 4 5 1.5393 3.8522 -2.1837 - 2 1 2 3 116.1201 1.4534 - 2 1 2 6 142.0778 1.3313 - 2 3 2 6 107.2357 1.5212 - 2 2 3 4 121.5598 1.1185 - 2 2 3 C2 122.6663 0.0183 - 2 4 3 C2 119.1109 0.7761 - 2 3 4 5 105.7675 1.6705 - 4 1 2 3 4 2.1646 7.7249 2.1645 - 4 1 2 3 C2 2.1634 4.5185 2.1665 + 1 1 2 2.2018 0.0352 -2.7750 + 1 2 3 1.3219 0.4744 -1.8078 + 1 2 6 1.4710 0.2026 -1.9370 + 1 3 4 1.3269 0.3685 0.1915 + 1 4 5 1.4422 0.1952 -2.1837 + 2 1 2 3 118.0822 0.0391 + 2 1 2 6 139.6833 0.0579 + 2 3 2 6 107.2882 0.1377 + 2 2 3 4 118.2360 0.1291 + 2 2 3 C2 120.6244 0.1682 + 2 4 3 C2 119.1274 0.1411 + 2 3 4 5 105.8783 0.1490 + 4 1 2 3 4 0.0000 0.0000 0.0000 + 4 1 2 3 C2 0.0000 0.0000 0.0000 4 1 2 6 00 0.0000 0.0000 0.0000 5 2 00 00 00 0.0000 0.0000 -3 @@ -2003,16 +2003,16 @@ a4 1 2 5 C0 -2.1657 -2.1626 2.1645 9 N2.PD(-C2.C2=C2.2)(.N2) -2 aA 1 2 3 180.0000 45.0000 - 4 1 3 5 6 0.0000 40.0000 0.0000 -a4 1 3 5 6 0.0000 40.0000 0.0000 - 4 3 5 6 1 -2.1659 2.1667 2.1638 -a4 3 5 6 1 -2.1659 2.1667 2.1638 - 4 3 1 6 5 -2.1646 2.1646 2.1619 -a4 3 1 6 5 -2.1646 2.1646 2.1619 - 4 6 1 3 5 2.1634 2.1621 2.1665 -a4 6 1 3 5 2.1634 2.1621 2.1665 - 4 1 3 5 2 0.0000 40.0000 0.0000 -a4 1 3 5 2 0.0000 40.0000 0.0000 + 4 1 3 5 6 0.0000 0.0000 0.0000 +a4 1 3 5 6 0.0000 0.0000 0.0000 + 4 3 5 6 1 0.0000 0.0000 0.0000 +a4 3 5 6 1 0.0000 0.0000 0.0000 + 4 3 1 6 5 0.0000 0.0000 0.0000 +a4 3 1 6 5 0.0000 0.0000 0.0000 + 4 6 1 3 5 0.0000 0.0000 0.0000 +a4 6 1 3 5 0.0000 0.0000 0.0000 + 4 1 3 5 2 0.0000 0.0000 0.0000 +a4 1 3 5 2 0.0000 0.0000 0.0000 4 1 6 5 2 0.0000 0.0000 0.0000 a4 1 6 5 2 0.0000 0.0000 0.0000 4 3 5 6 2 0.0000 0.0000 0.0000 @@ -2021,8 +2021,8 @@ a4 3 5 6 2 0.0000 0.0000 0.0000 a4 3 1 6 2 0.0000 0.0000 0.0000 4 5 6 1 2 0.0000 0.0000 0.0000 a4 5 6 1 2 0.0000 0.0000 0.0000 - 4 5 3 1 2 2.1634 2.1621 2.1665 -a4 5 3 1 2 2.1634 2.1621 2.1665 + 4 5 3 1 2 0.0000 0.0000 0.0000 +a4 5 3 1 2 0.0000 0.0000 0.0000 4 6 1 3 2 0.0000 0.0000 0.0000 a4 6 1 3 2 0.0000 0.0000 0.0000 4 6 5 3 2 0.0000 0.0000 0.0000 diff --git a/benchmarks/heck-relay/convergence/paper_metrics.json b/benchmarks/heck-relay/convergence/paper_metrics.json index 5edbe00..0db3bb6 100644 --- a/benchmarks/heck-relay/convergence/paper_metrics.json +++ b/benchmarks/heck-relay/convergence/paper_metrics.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T05:22:13.045666+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --n-evals 10 --ratio-tol none --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T18:09:33.497806+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.05 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", + "git_dirty": true + }, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", "git_dirty": true }, - "q2mm_data": {}, "ratio_tol": null, "maxiter": 500, - "n_evals": 10, + "ftol": 1e-12, + "fc_fraction": 0.05, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,45 +34,45 @@ "seminario": { "bond_length": { "n_refs": 1140, - "r2": 0.981038111369397, - "rmsd": 0.044962219041832396, - "mae": 0.026791195009444716 + "r2": -623.5775460374263, + "rmsd": 8.16018725495794, + "mae": 3.002440985255435 }, "bond_angle": { "n_refs": 2157, - "r2": 0.8093155299739117, - "rmsd": 7.506418655976105, - "mae": 4.923241345978376 + "r2": -6.8283941354260795, + "rmsd": 48.09627721652009, + "mae": 35.347474672128676 }, "eig_diagonal": { "n_refs": 3121, - "r2": -12.61826783986958, - "rmsd": 0.47733708251347673, - "mae": 0.3415968177674508 + "r2": -4.662423095633235, + "rmsd": 0.30779771892061625, + "mae": 0.2343079974796942 }, - "_objective_score": 3134582.5069351243, + "_objective_score": 120526205.12679562, "_total_refs": 6418 }, "optimized": { "bond_length": { "n_refs": 1140, - "r2": 0.9829738647681238, - "rmsd": 0.04260543271806141, - "mae": 0.03131348044650616 + "r2": -6227.8095750005, + "rmsd": 25.769706264057543, + "mae": 7.163604475715153 }, "bond_angle": { "n_refs": 2157, - "r2": 0.9088473814705358, - "rmsd": 5.189908428716197, - "mae": 3.8950710311777827 + "r2": -8.347998529558874, + "rmsd": 52.557468457510886, + "mae": 39.96724347507855 }, "eig_diagonal": { "n_refs": 3121, - "r2": -14.279594658062587, - "rmsd": 0.5056152394338148, - "mae": 0.36250216811886293 + "r2": -4.662423095633235, + "rmsd": 0.30779771892061625, + "mae": 0.23430799747969416 }, - "_objective_score": 1453747.6150394878, + "_objective_score": 131687228.91986284, "_total_refs": 6418 } } diff --git a/benchmarks/heck-relay/convergence/per_param_comparison.md b/benchmarks/heck-relay/convergence/per_param_comparison.md new file mode 100644 index 0000000..e06adea --- /dev/null +++ b/benchmarks/heck-relay/convergence/per_param_comparison.md @@ -0,0 +1,48 @@ +## Per-parameter comparison: heck-relay + +Published FF: `pub-heck-relay-3hpvf1xk.fld` +Optimized FF: `heck-relay_optimized.fld` + +Matched **373** OPT rows (746 parameter cells: eq + fc per row). + +### Summary by category + +| Category | N | Mean abs dev | Max abs dev | Median rel dev | Max rel dev | +|---|---:|---:|---:|---:|---:| +| bond eq (Å) | 92 | 0.0125 | 0.7078 | 0.00% | 33.54% | +| bond fc (mdyn/Å) | 92 | 0.6763 | 9.3305 | 0.00% | 99.07% | +| angle eq (°) | 281 | 0.7717 | 55.3081 | 0.00% | 60.52% | +| angle fc (mdyn·Å/rad²) | 281 | 0.0931 | 7.9058 | 0.00% | 18633.09% | + +### Summary by chemical motif + +| Motif | Param | N | Mean abs dev | Max abs dev | Median rel dev | +|---|---|---:|---:|---:|---:| +| X-H bond | eq | 19 | 0.0006 | 0.0063 | 0.00% | +| X-H bond | fc | 19 | 0.5749 | 4.0040 | 0.00% | +| X-H-Y angle | eq | 124 | 0.4324 | 30.4736 | 0.00% | +| X-H-Y angle | fc | 124 | 0.0080 | 0.2877 | 0.00% | +| ligand angle | eq | 157 | 1.0397 | 55.3081 | 0.00% | +| ligand angle | fc | 157 | 0.1602 | 7.9058 | 0.00% | +| ligand bond | eq | 73 | 0.0155 | 0.7078 | 0.00% | +| ligand bond | fc | 73 | 0.7027 | 9.3305 | 0.00% | + +### Top 15 largest relative deviations + +| Rank | Kind | Param | Atoms | Pub | Optimized | Abs Δ | Rel Δ | Motif | +|---:|---|---|---|---:|---:|---:|---:|---| +| 1 | angle | fc | 2–5–4 | 0.0408 | -7.5615 | -7.6023 | -18633.09% | ligand angle | +| 2 | angle | fc | 2–3–4 | 0.3443 | -7.5615 | -7.9058 | -2296.20% | ligand angle | +| 3 | angle | fc | 3–4–5 | 0.0109 | 0.1789 | +0.1680 | +1541.28% | ligand angle | +| 4 | angle | fc | 2–3–C2 | 0.0183 | 0.1682 | +0.1499 | +819.13% | ligand angle | +| 5 | angle | fc | 3–2–5 | 0.4796 | 1.1349 | +0.6553 | +136.63% | ligand angle | +| 6 | angle | fc | H1–5–H1 | 0.2123 | 0.5000 | +0.2877 | +135.52% | X-H-Y angle | +| 7 | bond | fc | 1–2 | 3.7847 | 0.0352 | -3.7495 | -99.07% | ligand bond | +| 8 | bond | fc | 1–2 | 1.6738 | 0.0352 | -1.6386 | -97.90% | ligand bond | +| 9 | angle | fc | 1–2–3 | 1.6204 | 0.0391 | -1.5813 | -97.59% | ligand angle | +| 10 | bond | fc | 4–5 | 6.2700 | 0.2460 | -6.0240 | -96.08% | ligand bond | +| 11 | bond | fc | C3–4 | 4.3748 | 0.1943 | -4.1805 | -95.56% | ligand bond | +| 12 | angle | fc | 1–2–6 | 1.2907 | 0.0579 | -1.2328 | -95.51% | ligand angle | +| 13 | bond | fc | C3–5 | 4.2280 | 0.1943 | -4.0337 | -95.40% | ligand bond | +| 14 | bond | fc | 2–3 | 9.8049 | 0.4744 | -9.3305 | -95.16% | ligand bond | +| 15 | bond | fc | 3–4 | 7.3324 | 0.3685 | -6.9639 | -94.97% | ligand bond | diff --git a/benchmarks/heck-relay/convergence/validation_results.json b/benchmarks/heck-relay/convergence/validation_results.json index faae050..2ed30a3 100644 --- a/benchmarks/heck-relay/convergence/validation_results.json +++ b/benchmarks/heck-relay/convergence/validation_results.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T05:22:13.045666+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --n-evals 10 --ratio-tol none --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T18:09:33.497806+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system heck-relay --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.05 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", + "git_dirty": true + }, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", "git_dirty": true }, - "q2mm_data": {}, "ratio_tol": null, "maxiter": 500, - "n_evals": 10, + "ftol": 1e-12, + "fc_fraction": 0.05, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,66 +34,114 @@ "system": "heck-relay", "n_molecules": 23, "n_active_params": 462, - "initial_obj_score": 3134582.5069351243, - "initial_jaxloss": 3402502.36069364, - "ratio": 1.0854722608723029, - "ratio_status": "ok_bypassed", - "ratio_passes": true, + "starting_point": "qfuerza", + "starting_point_audit": { + "starting_point": "qfuerza", + "n_active": 462, + "n_frozen": 2562, + "by_type": { + "bond_fc": { + "qfuerza_overwritten": 15, + "retained_published": 3, + "frozen": 179 + }, + "bond_eq": { + "qfuerza_overwritten": 15, + "retained_published": 3, + "frozen": 179 + }, + "angle_fc": { + "qfuerza_overwritten": 23, + "retained_published": 12, + "frozen": 258 + }, + "angle_eq": { + "qfuerza_overwritten": 23, + "retained_published": 12, + "frozen": 258 + }, + "torsion_fc": { + "qfuerza_overwritten": 25, + "retained_published": 265, + "frozen": 1685 + }, + "stretch_bend_fc": { + "qfuerza_overwritten": 0, + "retained_published": 0, + "frozen": 3 + }, + "vdw_radius": { + "qfuerza_overwritten": 0, + "retained_published": 33, + "frozen": 0 + }, + "vdw_epsilon": { + "qfuerza_overwritten": 0, + "retained_published": 33, + "frozen": 0 + } + } + }, + "initial_obj_score": 120526205.12679562, + "initial_jaxloss": "Infinity", + "ratio": null, + "ratio_status": "diverged", + "ratio_passes": false, "seminario": { "bond_length": { "n_refs": 1140, - "r2": 0.981038111369397, - "rmsd": 0.044962219041832396, - "mae": 0.026791195009444716 + "r2": -623.5775460374263, + "rmsd": 8.16018725495794, + "mae": 3.002440985255435 }, "bond_angle": { "n_refs": 2157, - "r2": 0.8093155299739117, - "rmsd": 7.506418655976105, - "mae": 4.923241345978376 + "r2": -6.8283941354260795, + "rmsd": 48.09627721652009, + "mae": 35.347474672128676 }, "eig_diagonal": { "n_refs": 3121, - "r2": -12.61826783986958, - "rmsd": 0.47733708251347673, - "mae": 0.3415968177674508 + "r2": -4.662423095633235, + "rmsd": 0.30779771892061625, + "mae": 0.2343079974796942 } }, - "final_obj_score": 1453747.6150394878, - "initial_obj_score_mean": 3097708.570933946, - "initial_obj_score_ci95": 30715.15481001242, - "final_obj_score_mean": 1461406.2565446524, - "final_obj_score_ci95": 16931.661246669355, - "improvement_pct_mean": 52.822990830798375, + "final_obj_score": 131687228.91986284, + "initial_obj_score_mean": 230934871.32877648, + "initial_obj_score_ci95": 0.0, + "final_obj_score_mean": 131687228.91986284, + "final_obj_score_ci95": 0.0, + "improvement_pct_mean": 42.976464246327325, "improvement_significant": true, - "final_optimizer_score": 1459362.5431772685, - "initial_optimizer_score": 3131718.4086131174, - "n_iterations": 7, + "final_optimizer_score": 103987177.48063745, + "initial_optimizer_score": 103987177.48063745, + "n_iterations": 0, "n_evaluations": 2, "converged": true, - "message": "CONVERGENCE: RELATIVE REDUCTION OF F <= FACTR*EPSMCH", + "message": "CONVERGENCE: NORM OF PROJECTED GRADIENT <= PGTOL", "jac_mode": "jax_loss", - "opt_time_s": 1825.4319417949882, - "improvement_pct": 53.62228903456406, - "surrogate_improvement_pct": 53.40058227573699, + "opt_time_s": 1513.6638632640243, + "improvement_pct": -9.260246583990295, + "surrogate_improvement_pct": 0.0, "optimized": { "bond_length": { "n_refs": 1140, - "r2": 0.9829738647681238, - "rmsd": 0.04260543271806141, - "mae": 0.03131348044650616 + "r2": -6227.8095750005, + "rmsd": 25.769706264057543, + "mae": 7.163604475715153 }, "bond_angle": { "n_refs": 2157, - "r2": 0.9088473814705358, - "rmsd": 5.189908428716197, - "mae": 3.8950710311777827 + "r2": -8.347998529558874, + "rmsd": 52.557468457510886, + "mae": 39.96724347507855 }, "eig_diagonal": { "n_refs": 3121, - "r2": -14.279594658062587, - "rmsd": 0.5056152394338148, - "mae": 0.36250216811886293 + "r2": -4.662423095633235, + "rmsd": 0.30779771892061625, + "mae": 0.23430799747969416 } } } diff --git a/benchmarks/heck-relay/from-published/heck-relay_optimized.fld b/benchmarks/heck-relay/from-published/heck-relay_optimized.fld new file mode 100644 index 0000000..a6c51a7 --- /dev/null +++ b/benchmarks/heck-relay/from-published/heck-relay_optimized.fld @@ -0,0 +1,2030 @@ + Allinger MM3 Force Field $Date: 2006/06/08 11:41:50 $ $ $Revision: 1.6 $ + N.L. Allinger, JACS, 111, 8551 (1989) + C + C Copyright Columbia University 1990 + C All rights reserved + C + C Energy Functions and Conversion Factors in Use + C ------ --------- --- ---------- ------- -- --- +-1 + 0 STR 3 601.99392 + 0 BND 3 601.99392 + 0 TOR 1 2.09200 + 0 IMP 1 60.19939 + 0 S-B 1 601.99392 + 0 B-B 1 4.18400 + 0 T-S 1 4.18400 + 0 VDW 3 4.18400 + 0 ELE 1 1389.50000 + 0 HBD 1 418.40000 + 0 V14 4 1.00000 + 0 FIX 1 4.18400 + 0 BCI 2 1.00000 + 0 FCH 2 1.00000 + 0 SEL 1 O Original MM3 Parameters + 0 SEL 1 M Modified MM3 Parameters + 0 SEL 1 A Added parameters + 0 SEL 2 1 High quality parameters + 0 SEL 2 2 Tentative value parameters + 0 SEL 2 3 Low quality parameters + C + C Field 1 (Origin): O = Original MM2, M = Modified Parameter, A = Additional Parmeter + C Field 2 (Quality): 1 = Final Values, 2 = Tentative Values, 3 = Low Quality Value + C Field 3 + C Field 4 + C Field 5 + C + C Interaction Template: + C XX - XX - XX - XX 0.0000 0.0000 0.0000 0000 0000 0000 0000 1 2 3 4 5 Alt a Comments + C Substructure Interaction Template: + C XX XX XX XX 0.0000 0.0000 0.0000 1 2 3 4 5 Alt a Comments + C Substructure Charge Template: + C 1 2 3 4 5 6 7 8 9 10 1 2 3 4 5 Alt a Comments + C + C + C New Defined as New Atom Type Equivalencies + C -- -- -- -- -- -- -- -- -- -- +-5 + 1 CU C1 C2 + 2 BB C3 H1 + 3 AA C2 CD N2 N4 O3 S1 + 4 PX P0 P3 P4 P5 + 5 SX S1 S4 S6 ST + C + C Stretching Interactions (STR) Opt. Descriptor Parameter Referencing + C ---------- ------------ ---- ---------- --------- ----- ----------------------- + C Bond Length Constant Bond Moment Atm1 Atm2 Select Altrn + C (ang) (mdyn/ang) (debye) 1 2 3 4 5 S A Comment +-2 + 1 C3 - C3 1.5177 4.4900 0.0000 1C200 0000 O 3 (O=C-)C(sp3)-C(sp3) + 1 O200 0000 + 1 C3 - C3 1.5177 4.4900 0.0000 O300 0000 O 2 (O-)C(sp3)-C(sp3) + 1 C3 - C3 1.5197 4.4900 0.0000 N300 0000 O 1 (Nsp3-)C(sp3)-C(sp3) + 1 C3 - C3 1.5097 4.4900 0.0000 N200 0000 O 3 (Nsp2-)C(sp3)-C(sp3) + 1 C3 - C3 1.5027 4.4900 0.0000 F000 0000 O 2 (F-)C(sp3)-C(sp3) + 1 C3 - C3 1.5167 4.4900 0.0000 Cl00 0000 O 3 (Cl-)C(sp3)-C(sp3) + 1 C3 - C3 1.5127 4.4900 0.0000 Br00 0000 O 3 (Br-)C(sp3)-C(sp3) + 1 C3 - C3 1.5197 4.4900 0.0000 I000 0000 O 3 (I-)C(sp3)-C(sp3) + 1 C3 - C3 1.5237 4.4900 0.0000 SX00 0000 O 3 (S-)C(sp3)-C(sp3) + 1 C3 - C3 1.5337 4.4900 0.0000 Si00 0000 O 2 (Si-)C(sp3)-C(sp3) + 1 C3 - C3 1.5187 4.4900 0.0000 N400 0000 O 2 (N+:-)C(sp3)-C(sp3) + 1 C3 - C3 1.5247 4.4900 0.0000 0000 0000 O 1 C(sp3)-C(sp3) + 1 C2 - C3 1.5090 4.8000 -1.0100 O200 0000 O 2 C(=O)-C(sp3) + 1 C2 - C3 1.5220 6.3000 -0.9000 0000 Si00 O 2 C(sp2)-(Si-)C(sp3) + 1 C2 - C3 1.4990 6.3000 -0.9000 0000 0000 O 1 C(sp2)-C(sp3) + 1 C3 - H1 1.1100 4.7400 0.0000 O300 0000 O 3 H-(O-)C(sp3) + 1 C3 - H1 1.1090 4.7400 0.0000 N300 0000 O 1 H-(Nsp3-)C(sp3) + 1 C3 - H1 1.1020 4.7400 0.0000 F000 0000 O 2 H-(F-)C(sp3) + 1 C3 - H1 1.1070 4.7400 0.0000 Cl00 0000 O 3 H-(Cl-)C(sp3) + 1 C3 - H1 1.1060 4.7400 0.0000 N400 0000 O 2 H-(N+:-)C(sp3) + 1 C3 - H1 1.1120 4.7400 0.0000 0000 0000 O 1 H-C(sp3) + 1 C2 - H1 1.1180 4.3700 -0.6000 O200 0000 O 2 H-C(=O) + 1 C2 - H1 1.1010 5.1500 -0.6000 0000 0000 O 1 H-C(sp2) + 1 C1 - H1 1.0800 5.9700 -0.9200 0000 0000 O 2 H-C(sp) + 1 O3 - C3 1.4130 5.7000 -1.1700 0000 0000 O 1 O-C(sp3) + 1 O3 - C2 1.3380 5.0500 0.2000 0000 O200 O 3 O-C(=O) + 1 O3 - C2 1.3550 6.0000 -0.0010 0000 0000 O 3 O-C(sp2) + 1 O3 - O3 1.4540 3.9500 0.0000 H200 0000 O 3 (H-)O-O + 1 O3 - O3 1.4480 3.9500 0.0000 0000 0000 O 2 O-O + 1 O3 - H2 0.9720 7.2000 -0.7000 C200 0000 O 2 H-O(-csp2) + 1 O3 - H2 0.9640 7.6300 -1.6700 O300 0000 O 3 (O-)O-H + 1 O3 - H2 0.9470 7.6300 -1.6700 0000 0000 O 1 O-H + 1 OM - C2 1.2500 7.5700 -1.9000 0000 O200 O 2 O=C(-OM) + 1 O2 = C2 1.2500 7.5700 -1.9000 0000 OM00 O 2 O=C(-OM) + 1 O2 = C2 1.2080 10.1000 -1.8600 0000 0000 O 1 O=C + 1 C2 - C2 1.4700 6.0000 -0.5000 O200 0000 O 1 C(=O)-C(sp2) + 1 C2 = C2 1.3430 7.5000 0.0000 Si00 0000 O 2 (Si-)C=C + 1 C2 = C2 1.3320 7.5000 0.0000 0000 0000 O 1 C=C + 1 C2 - C2 1.5100 5.0000 0.0000 O200 O200 A 2 C(=O)-C(=O), WCS (CU) + 1 C2 - C2 1.4600 5.0000 0.0000 C200 C200 A 2 C(=C)-C(=C) (fg) + 1 C2 - C2 1.4800 5.0000 0.0000 0000 0000 O 2 C(sp2)-C(sp2) + 1 C2 - SX 1.7650 4.0000 1.1500 0000 0000 A 2 C(sp2)-S (fg) + 1 C1 - C3 1.4700 5.5000 -1.6400 0000 0000 O 2 C(sp)-C(sp3) + 1 C1 = C2 1.3100 11.2000 -0.3000 0000 0000 O 3 C(sp)=C(sp2) + 1 C1 - C2 1.3130 9.9000 0.0000 0000 0000 A 2 C(sp)-C(sp2) (fg) + 1 C1 % C1 1.2100 15.2500 0.0000 0000 0000 O 2 C%C + 1 N3 - C3 1.4480 5.3000 -0.6800 0000 0000 O 1 N(sp3)-C(sp3) + 1 N3 - H3 1.0150 6.4200 -1.3400 0000 0000 O 1 N(sp3)-H + 1 N3 - C2 1.3780 6.3200 0.6300 0000 0000 O 1 N(sp3)-C(sp2) + 1 N3 - N3 1.3810 5.6000 0.0000 0000 0000 O 3 N(sp3)-N(sp3) + 1 N2 - C3 1.4460 5.2100 -1.6500 0000 0000 O 1 N(sp2)-C(sp3) + 1 N2 - C2 1.3770 6.7000 0.7200 0000 O200 O 1 N(sp2)-C(=O) + 1 N2 - C2 1.3300 6.3000 -1.0000 0000 0000 A 2 N(sp2)-C(sp2) + 1 N2 - H3 1.0280 6.7700 -1.5800 1C200 0000 O 1 N(-C=O)-H + 1 O200 0000 + 1 N2 - H3 1.0280 6.7700 -1.5800 0000 0000 O 3 N(sp2)-H + 1 N2 = C2 1.3450 10.0000 -1.3000 0000 0000 O 3 N(sp2)=C(sp2) + 1 N1 % C1 1.1580 17.3300 -2.5000 0000 0000 O 2 N%C + 1 F0 - C3 1.3460 5.1000 -1.8200 0000 F000 O 3 F-(F-)C(sp3) + 1 F0 - C3 1.3600 5.1000 -1.8200 0000 Cl00 O 3 F-(Cl-)C(sp3) + 1 F0 - C3 1.3760 5.1000 -1.8200 0000 Br00 O 3 F-(Br-)C(sp3) + 1 F0 - C3 1.3800 5.1000 -1.8200 0000 0000 O 3 F-C(sp3) + 1 F0 - C2 1.3200 5.4000 -1.4800 0000 0000 A 2 F-C(sp2) + 1 Cl - C3 1.7530 3.2300 -1.9400 0000 F000 O 3 Cl-(F-)C(sp3) + 1 Cl - C3 1.7630 3.2300 -1.9400 0000 Cl00 O 3 Cl-(Cl-)C(sp3) + 1 Cl - C3 1.7830 3.2300 -1.9400 0000 0000 O 3 Cl-C(sp3) + 1 Cl - C2 1.7190 3.4000 -1.5800 0000 0000 O 3 Cl-C(sp2) + 1 Br - C3 1.9440 2.3000 -1.7900 0000 0000 O 3 Br-C(sp3) + 1 Br - C2 1.8800 2.5000 -1.5600 0000 0000 A 2 Br-C(sp2) + 1 I0 - C3 2.1390 2.2000 -1.3000 0000 0000 O 3 I-C(sp3) + 1 I0 - C2 2.0800 2.2000 -1.4000 0000 0000 A 2 I-C(sp2) + 1 SX - C3 1.7840 3.2130 -1.2000 O2O2 0000 O 3 S(=O,=O)-C(sp3) + 1 SX - H1 1.3460 3.8000 0.0000 O2O2 0000 O 3 S(=O)-C(sp3) + 1 SX = O2 1.4500 8.4120 2.9300 O200 0000 O 3 S=O + 1 SX - C3 1.8050 3.2130 -1.2000 O200 0000 O 3 S(=O)-C(sp3) + 1 SX - H1 1.3460 3.8000 0.0000 O200 0000 O 3 S(=O)-C(sp3) + 1 SX = O2 1.4800 5.0000 3.0300 0000 0000 O 3 S=O + 1 SX - C3 1.8050 3.0000 -1.2000 0000 0000 O 2 S-C(sp3) + 1 SX - H1 1.3390 3.8700 -0.9000 SX00 0000 O 3 (S-)S-H + 1 SX - H1 1.3420 3.8700 -0.9000 0000 0000 O 3 S-H + 1 SX - SX 2.0370 2.6200 0.0000 H100 0000 O 2 (H-)S-S + 1 SX - SX 2.0150 2.6200 0.0000 0000 0000 O 2 S-S + 1 PX - C3 1.8490 2.9100 -0.8500 0000 0000 O 3 P-C(sp3) + 1 PX - C2 1.8280 2.9100 -1.0400 0000 0000 O 3 P-C(sp2) + 1 PX - H1 1.4300 3.3300 -0.6400 0000 0000 O 3 P-H + 1 PX - O3 1.6150 2.9000 0.9700 0000 0000 O 3 P-O + 1 Si - C3 1.8720 3.0500 0.7000 0000 Si00 O 2 Si-(Si-)C(sp3) + 1 Si - C3 1.8760 3.0500 0.7000 0000 0000 O 2 Si-C(sp3) + 1 Si - H1 1.4830 2.6500 0.0000 0000 0000 O 2 Si-H + 1 O3 - Si 1.6260 5.5000 -0.4000 0000 0000 A 2 O-Si (fg) + 1 Si - C2 1.8560 3.0000 1.2000 0000 0000 O 2 Si-C(sp2) + 1 Si - Si 2.3260 1.6500 0.0000 H100 0000 O 2 (H-)Si-Si + 1 Si - Si 2.3200 1.6500 0.0000 Si00 0000 O 2 (Si-)Si-Si + 1 Si - Si 2.3220 1.6500 0.0000 0000 0000 O 2 Si-Si + 1 CR - C3 1.4970 4.4000 0.0000 0000 0000 O 3 C(sp3)-C(radical) + 1 CR - H1 1.1010 4.6000 0.0000 0000 0000 O 3 H-C(radical) + 1 CP - C3 1.4800 7.4000 0.0000 0000 0000 A 3 C-C(+), TL, 1703 (84) + 1 CP - H1 1.0857 7.4000 0.0000 0000 0000 A 3 H-C(+), TL, 1703 (84) + 1 N4 = C2 1.3250 6.8300 -0.7200 0000 0000 O 2 C=N(+) + 1 N4 - C3 1.4950 5.5000 -1.3300 O2OM 0000 O 2 C(sp3)-N(O2) + 1 N4 - C2 1.4730 5.0500 -0.9000 O2OM 0000 O 2 C(sp2)-N(O2) + 1 N4 = O2 1.2225 7.5000 -0.4110 OM00 0000 O 2 N=O (nitro) + 1 N4 - OM 1.2225 7.5000 -0.4110 O200 0000 O 2 N-OM (nitro) + 1 N5 - C3 1.4730 3.9500 -1.8000 0000 0000 O 3 C(sp3)-N(+,sp3) + 1 N5 - C2 1.2600 11.0900 -0.5830 0000 0000 O 3 C(sp2)-N(+,sp3) + 1 N5 - H4 1.0220 5.2400 -0.6000 0000 0000 O 2 H-N(+,sp3) + C + C Bending Interactions (BND) Opt. Descriptors + C ------- ------------ ---- ----------- + C Angle Bend FC Bend-Bend Atm1 Atm2 Atm3 + C (deg) (mdyn/rad**2) FC +-2 + 2 H1 - C3 - H1 109.4700 0.5500 0.0000 0000 H1H1 0000 O 1 H-C(H2)-H + 2 H1 - C3 - H1 107.8000 0.5500 0.0000 0000 H100 0000 O 1 H-C(H)-H + 2 H1 - C3 - H1 107.6000 0.5500 0.0000 0000 0000 0000 O 1 H-C-H + 2 C3 - C3 - C3 111.0000 0.6700 0.2400 0000 H1H1 0000 O 1 C-C(H2)-C + 2 C3 - C3 - C3 110.2000 0.6700 0.2400 0000 H100 0000 O 1 C-C(H)-C + 2 C3 - C3 - C3 109.5000 0.7000 0.2400 0000 0000 0000 O 1 C-C-C + 2 C3 - C3 - H1 110.7000 0.5900 0.3000 0000 H1H1 0000 O 1 C-C(H2)-H + 2 C3 - C3 - H1 109.3100 0.5900 0.3000 0000 H100 0000 O 1 C-C(H)-H + 2 C3 - C3 - H1 109.8000 0.5900 0.3000 0000 0000 0000 O 1 C-C-H + 2 C2 - C3 - C3 110.6000 0.8000 0.2400 O200 0000 0000 O 2 C-C-C(=O) + 2 C2 - C3 - C3 110.6000 0.5400 0.2400 0000 H1H1 0000 O 1 C-C(H2)-C(sp2) + 2 C2 - C3 - C3 109.8000 0.5400 0.2400 0000 H100 0000 O 1 C-C(H)-C(sp2) + 2 C2 - C3 - C3 110.6000 0.5400 0.2400 0000 0000 0000 O 1 C-C-C(sp2) + 2 C3 - C2 - C3 116.8000 1.2500 0.2400 0000 O200 0000 O 2 C-C(=O)-C + 2 C3 - C2 - C3 117.0000 0.5400 0.2400 0000 0000 0000 O 1 C-C(sp2)-C + 2 C2 - C2 - C3 117.0000 0.5000 0.2400 O200 0000 0000 O 1 C(=O)-C(sp2)-C + 2 C2 - C2 - C3 116.0000 0.5000 0.2400 0000 O200 0000 O 1 C(sp2)-C(=O)-C + 2 C2 = C2 - C3 122.3000 0.4700 0.2400 0000 0000 0000 O 1 C=C-C + 2 C2 - C3 - C2 110.2000 0.4700 0.2400 O200 H1H1 0000 O 3 C(=O)-C(H2)-C(sp2) + 2 C2 - C3 - C2 110.5100 0.4700 0.2400 O200 H100 0000 O 3 C(=O)-C(H)-C(sp2) + 2 C2 - C3 - C2 109.4700 0.4700 0.2400 O200 0000 0000 O 3 C(=O)-C-C(sp2) + 2 C2 - C3 - C2 113.0000 0.4500 0.2400 0000 H1H1 0000 O 1 C(sp2)-C(H2)-C(sp2) + 2 C2 - C3 - C2 115.5000 0.4500 0.2400 0000 H100 0000 O 1 C(sp2)-C(H)-C(sp2) + 2 C2 - C3 - C2 113.2000 0.4500 0.2400 0000 0000 0000 O 1 C(sp2)-C-C(sp2) + 2 C2 = C2 - C2 116.0000 0.5000 0.2400 0000 0000 O200 O 1 C=C-C(=O) + 2 C2 = C2 - C2 122.3000 0.7600 0.2400 0000 0000 C200 A 2 C=C-C(=C) (fg) + 2 C2 = C2 - C2 121.7000 0.7600 0.2400 0000 H100 0000 O 1 C=C-C(sp2) + 2 C2 = C2 - C2 122.0000 0.7600 0.2400 0000 0000 0000 O 1 C=C-C(sp2) + 2 C2 - C2 - C2 115.0000 0.6000 0.2400 0000 O200 0000 O 3 C(sp2)-C(=O)-C(sp2) + 2 C1 - C3 - C3 110.0000 0.9600 0.2400 0000 H1H1 0000 O 2 C(sp)-C(H2)-C + 2 C1 - C3 - C3 109.7000 0.9600 0.2400 0000 H100 0000 O 2 C(sp)-C(H)-C + 2 C1 - C3 - C3 108.8000 0.9600 0.2400 0000 0000 0000 O 2 C(sp)-C-C + 2 C1 = C2 - C3 116.6000 0.4700 0.2400 0000 0000 0000 O 3 C(sp)=C-C + 2 C2 = C1 = C2 180.0000 0.4000 0.2400 0000 0000 0000 O 3 C=C=C + 2 C1 - C3 - CU 110.2000 0.4700 0.2400 0000 H1H1 0000 O 3 C(sp)-C(H2)-C(sp2) + 2 C1 - C3 - CU 110.5100 0.4700 0.2400 0000 H100 0000 O 3 C(sp)-C(H)-C(sp2) + 2 C1 - C3 - CU 109.4700 0.4700 0.2400 0000 0000 0000 O 3 C(sp)-C-C(sp2) + 2 C1 % C1 - C3 180.0000 0.3150 0.2400 0000 0000 0000 O 2 C%C-C + 2 C1 % C1 - CU 180.0000 0.4700 0.2400 0000 0000 0000 O 2 C%C-C(sp2) + 2 C3 - C2 - H1 117.3000 0.4640 0.3000 0000 O200 0000 O 3 C-C(=O)-H + 2 C3 - C2 - H1 117.5000 0.4900 0.3000 0000 0000 0000 O 1 C-C(sp2)-H + 2 C2 - C3 - H1 109.4900 0.5400 0.3000 O200 0000 0000 O 1 C(=O)-C-H + 2 C2 - C3 - H1 110.4000 0.5500 0.3000 0000 H1H1 0000 O 1 C(sp2)-C(H2)-H + 2 C2 - C3 - H1 109.3100 0.5500 0.3000 0000 H100 0000 O 1 C(sp2)-C(H)-H + 2 C2 - C3 - H1 109.5000 0.5500 0.3000 0000 0000 0000 O 1 C(sp2)-C-H + 2 C2 - C2 - H1 112.0000 0.3000 0.3000 0000 O200 0000 O 1 C(sp2)-C(=O)-H + 2 C2 - C2 - H1 117.0000 0.5000 0.3000 O200 0000 0000 O 1 C(=O)-C(sp2)-H + 2 C1 - C3 - H1 108.8000 0.6800 0.3000 0000 H1H1 0000 O 2 C(sp)-C(H2)-H + 2 C1 - C3 - H1 109.4100 0.6800 0.3000 0000 H100 0000 O 2 C(sp)-C(H)-H + 2 C1 - C3 - H1 109.3900 0.6800 0.3000 0000 0000 0000 O 2 C(sp)-C-H + 2 C1 * C2 - H1 119.5000 0.3000 0.3000 0000 0000 0000 O 3 C(sp)-C(sp2)-H + 2 C1 % C1 - H1 180.0000 0.2500 0.3000 0000 0000 0000 O 2 C%C-H + 2 C2 * C2 - H1 120.5000 0.4900 0.3000 0000 H100 0000 O 1 C(sp2)*C(sp2)-H + 2 C2 * C2 - H1 120.0000 0.4900 0.3000 0000 0000 0000 O 1 C(sp2)*C(sp2)-H + 2 H1 - C2 - H1 114.5000 0.6500 0.0000 0000 O200 0000 O 2 H-C(=O)-H + 2 H1 - C2 - H1 119.0000 0.4500 0.0000 0000 0000 0000 O 1 H-C(sp2)-H + 2 C3 - C3 - CR 110.0000 0.4500 0.2400 0000 0000 0000 O 3 C-C-C(radical) + 2 H1 - C3 - CR 110.0000 0.3600 0.3000 0000 0000 0000 O 3 H-C-C(radical) + 2 C3 - CR - C3 120.0000 0.4500 0.2400 0000 0000 0000 O 3 C-C(radical)-C + 2 C3 - CR - H1 120.0000 0.3600 0.3000 0000 0000 0000 O 3 C-C(radical)-H + 2 H1 - CR - H1 120.0000 0.3200 0.0000 0000 0000 0000 O 3 H-C(radical)-H + 2 C3 - C3 - CP 109.5000 0.5200 0.0000 0000 0000 0000 A 3 C-C-C(+), TL, 1403 (84) + 2 H1 - C3 - CP 109.5000 0.5200 0.0000 0000 0000 0000 A 3 H-C-C(+), TL, 1403 (84) + 2 C3 - C3 - O3 107.9000 0.8300 0.2400 0000 H1H1 0000 O 1 C-C(H2)-O + 2 C3 - C3 - O3 107.0000 0.8300 0.2400 0000 H100 0000 O 1 C-C(H)-O + 2 C3 - C3 - O3 107.5000 0.8300 0.2400 0000 0000 0000 O 1 C-C-O + 2 H1 - C3 - O3 108.7000 0.8200 0.3000 0000 H1H1 0000 O 1 H-C(H2)-O + 2 H1 - C3 - O3 108.9000 0.8200 0.3000 0000 H100 0000 O 1 H-C(H)-O + 2 H1 - C3 - O3 110.0000 0.8200 0.3000 0000 0000 0000 O 1 H-C-O + 2 C3 - O3 - C3 107.2000 0.8200 0.2400 0000 0000 0000 O 1 C-O-C + 2 C3 - O3 - H2 106.8000 0.7500 0.3000 0000 0000 0000 O 1 C(sp3)-O-H + 2 H2 - O3 - H2 105.0000 0.6300 0.0000 0000 0000 0000 O 3 H-O-H + 2 C3 - C2 - O3 117.1000 0.6500 0.2400 0000 O200 0000 O 3 C-C(=O)-O + 2 C3 - C2 - O3 120.0000 0.5000 0.2400 0000 0000 0000 O 3 C-C(sp2)-O + 2 H1 - C2 - O3 105.9000 0.6500 0.2400 0000 O200 0000 O 3 C-C(=O)-O + 2 H1 - C2 - O3 116.4000 0.5400 0.3000 0000 0000 0000 O 3 H-C(sp2)-O + 2 C2 - C3 - O3 109.5000 0.7000 0.2400 O200 0000 0000 O 3 C(=O)-C-O + 2 C2 - C3 - O3 107.0000 0.7000 0.2400 0000 0000 0000 O 2 C(sp2)-C-O + 2 C2 - C2 - O3 124.3000 0.7000 0.2400 0000 O200 0000 O 3 C(sp2)-C(=O)-O + 2 C2 * C2 - O3 120.0000 0.6000 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-O + 2 C3 - O3 - C2 109.9000 0.6000 0.2400 0000 0000 O200 O 3 C-O-C(=O) + 2 C3 - O3 - C2 110.8000 0.7700 0.2400 0000 0000 0000 O 3 C-O-C(sp2) + 2 C2 - O3 - H2 106.1000 0.3000 0.3000 O200 0000 0000 O 2 C(=O)-O-H + 2 C2 - O3 - H2 109.0000 0.3600 0.3000 0000 0000 0000 O 2 C(sp2)-O-H + 2 C2 - O3 - C2 106.8000 0.7700 0.2400 O200 0000 O200 O 3 C(=O)-O-C(=O) + 2 O3 - C3 - O3 108.6000 0.5400 0.2400 0000 0000 0000 O 1 O-C-O + 2 C3 - O3 - O3 103.3000 1.0580 0.3000 0000 0000 0000 O 2 C-O-O + 2 O3 - O3 - H2 99.5000 0.8520 0.3000 0000 0000 0000 O 2 O-O-H + 2 C3 - C2 = O2 123.5000 0.8500 0.2400 0000 0000 0000 O 1 C-C=O + 2 H1 - C2 = O2 119.2000 0.8500 0.3000 0000 0000 0000 O 2 H-C=O + 2 C2 - C2 = O2 123.0000 1.2000 0.2400 0000 H100 0000 O 1 C(sp2)-C(H)=O + 2 C2 - C2 = O2 122.0000 1.2000 0.2400 0000 0000 0000 O 1 C(sp2)-C=O + 2 O3 - C2 = O2 122.0000 0.8000 0.2400 0000 0000 0000 O 3 O-C=O + 2 C3 - C3 - N3 111.0000 0.7800 0.2400 0000 H1H1 0000 O 1 C-C(H2)-N(sp3) + 2 C3 - C3 - N3 108.0000 0.7800 0.2400 0000 H100 0000 O 1 C-C(H)-N(sp3) + 2 C3 - C3 - N3 109.4700 0.7800 0.2400 0000 0000 0000 O 1 C-C-N(sp3) + 2 H1 - C3 - N3 109.3000 0.8200 0.3000 0000 0000 0000 O 1 H-C-N(sp3) + 2 C2 - C3 - N3 110.7400 1.0450 0.2400 0000 0000 0000 O 3 C(sp2)-C-N(sp3) + 2 C3 - C3 - N2 111.8000 0.7500 0.2400 0000 H1H1 0000 O 2 C-C(H2)-N(sp2) + 2 C3 - C3 - N2 111.3000 0.7500 0.2400 0000 H100 0000 O 2 C-C(H)-N(sp2) + 2 C3 - C3 - N2 109.4800 0.7500 0.2400 0000 0000 0000 O 2 C-C-N(sp2) + 2 H1 - C3 - N2 111.0000 0.7600 0.3000 0000 0000 0000 O 2 H-C-N(sp2) + 2 C2 - C3 - N2 112.3000 0.8500 0.2400 O200 H1H1 0000 O 2 C(=O)-C(H2)-N(sp2) + 2 C2 - C3 - N2 110.6000 0.8500 0.2400 O200 H100 0000 O 2 C(=O)-C(H)-N(sp2) + 2 C2 - C3 - N2 109.5000 0.8500 0.2400 O200 0000 0000 O 2 C(=O)-C-N(sp2) + 2 C2 - C2 - N2 120.0000 9.0000 0.2400 0000 O200 0000 O 2 C(sp2)-C(=O)-N(sp2) + 2 C2 * C2 - N2 125.0000 0.6000 0.2400 0000 H100 0000 O 2 C(sp2)*C(sp2,H)-N + 2 C2 * C2 - N2 123.0000 0.6000 0.2400 0000 0000 0000 O 2 C(sp2)*C(sp2)-N + 2 C3 - C2 - N2 114.4000 0.5700 0.2400 0000 O200 0000 O 2 C-C(=O)-N(sp2) + 2 C3 - C2 * N2 117.0000 0.5000 0.2400 0000 0000 0000 A 3 C-C(sp2)-N + 2 H1 - C2 - N2 109.3000 0.4400 0.3000 0000 O200 0000 O 2 H-C(=O)-N + 2 H1 - C2 * N2 117.0000 0.5400 0.3000 0000 0000 0000 O 2 H-C(sp2)-N + 2 O2 = C2 - N2 124.8000 1.0700 0.2400 0000 0000 0000 O 2 O=C-N + 2 C3 - C1 % N1 180.0000 0.3350 0.2400 0000 0000 0000 O 2 C-C%N + 2 C3 - N3 - C3 108.2000 0.7200 0.2400 0000 H300 0000 O 1 C-N(sp3,H)-C + 2 C3 - N3 - C3 107.2000 0.7200 0.2400 0000 0000 0000 O 1 C-N(sp3)-C + 2 C3 - N3 - H3 110.9000 0.6000 0.3000 0000 H300 0000 O 1 C-N(sp3,H)-H + 2 C3 - N3 - H3 108.1000 0.6000 0.3000 0000 0000 0000 O 1 C-N(sp3)-H + 2 C3 - N2 - C3 122.5000 0.7600 0.2400 0000 0000 0000 O 2 C-N(sp2)-C + 2 C3 - N2 - H3 122.4000 0.1900 0.3000 0000 0000 0000 O 2 C-N(sp2)-H + 2 C2 - N2 - H3 118.5000 0.5800 0.3000 O200 0000 0000 O 2 C(=O)-N-H + 2 C2 - N2 - H3 110.0000 0.5000 0.3000 0000 0000 0000 O 3 C(sp2)-N(sp2)-H + 2 H3 - N2 - H3 123.0000 0.4100 0.0000 0000 0000 0000 O 2 H-N(sp2)-H + 2 C2 - N3 - H3 109.5000 0.5870 0.3000 0000 H300 0000 O 2 C(sp2)-N(sp3,H)-H + 2 C2 - N3 - H3 109.0000 0.5870 0.3000 0000 0000 0000 O 2 C(sp2)-N(sp3)-H + 2 C2 - N3 - C3 103.0000 0.5980 0.2400 0000 H300 0000 O 2 C(sp2)-N(H)-C + 2 C2 - N3 - C3 102.5000 0.5980 0.2400 0000 0000 0000 O 2 C(sp2)-N-C + 2 H3 - N3 - H3 107.1000 0.6050 0.0000 0000 H300 0000 O 1 H-N(H)-H + 2 H3 - N3 - H3 106.4000 0.6050 0.0000 0000 0000 0000 O 1 H-N(sp3)-H + 2 C2 - N2 - C3 121.1000 1.6200 0.2400 O200 0000 0000 O 2 C(=O)-N(sp2)-C + 2 C2 * N2 - C3 119.9000 0.6300 0.2400 0000 0000 0000 O 2 C(sp2)-N-C + 2 C2 * N2 * C2 125.0000 0.5000 0.2400 0000 0000 0000 O 3 C(sp2)-N(sp2)-C(sp2) + 2 C3 - N3 - N3 105.5000 0.7400 0.2400 0000 0000 0000 O 3 C-N(sp3)-N(sp3) + 2 N3 - N3 - H3 103.2000 0.4300 0.3000 0000 0000 0000 O 3 N(sp3)-N(sp3)-H + 2 N3 - C3 - N3 110.7400 1.0450 0.2400 0000 0000 0000 O 3 N(sp3)-C-N(sp3) + 2 N2 - C2 - N2 120.0000 0.5000 0.2400 0000 O200 0000 O 3 N(sp2)-C(=O)-N(sp2) + 2 N2 * C2 * N2 120.0000 0.4000 0.2400 0000 0000 0000 O 3 N(sp2)-C(sp2)-N(sp2) + 2 C3 - C3 - SX 102.0000 0.4200 0.2400 0000 0000 O2O2 O 3 C-C-S(=O2) + 2 H1 - C3 - SX 108.6000 0.3840 0.3000 0000 0000 O2O2 O 3 H-C-S(=O2) + 2 C3 - SX - C3 102.0000 0.7200 0.2400 0000 O2O2 0000 O 3 C-S(=O2)-C + 2 C3 - SX = O2 107.7000 0.5970 0.2400 0000 O200 0000 O 3 C-S(=O)=O + 2 O2 = SX = O2 116.6000 0.9000 0.2400 0000 0000 0000 O 3 O=S=O + 2 C3 - C3 - SX 106.0000 0.4200 0.2400 0000 0000 O200 O 3 C-C-S(=O) + 2 H1 - C3 - SX 108.6000 0.3840 0.3000 0000 0000 O200 O 3 H-C-S(=O) + 2 C3 - SX - C3 93.0000 0.7200 0.2400 0000 O200 0000 O 3 C-S(=O)-C + 2 C3 - SX = O2 106.0000 0.5970 0.2400 0000 0000 0000 O 3 C-S=O + 2 C3 - C3 - SX 110.1000 0.7400 0.2400 0000 H1H1 0000 O 2 C-C(H2)-S + 2 C3 - C3 - SX 109.5000 0.7400 0.2400 0000 H100 0000 O 2 C-C(H)-S + 2 C3 - C3 - SX 108.0000 0.7400 0.2400 0000 0000 0000 O 2 C-C-S + 2 H1 - C3 - SX 108.0000 0.7400 0.3000 0000 H1H1 0000 O 2 H-C(H2)-S + 2 H1 - C3 - SX 110.8000 0.7400 0.3000 0000 0000 0000 O 2 H-C-S + 2 C3 - SX - C3 95.9000 0.8400 0.2400 0000 0000 0000 O 2 C-S-C + 2 C2 - C3 - SX 107.8000 0.4200 0.2400 O200 0000 0000 O 3 C(=O)-C-S + 2 C2 - C3 - SX 109.5000 0.4200 0.2400 0000 H1H1 0000 O 3 C(sp2)-C(H2)-S + 2 C2 - C3 - SX 107.8000 0.4200 0.2400 0000 0000 0000 O 3 C(sp2)-C-S + 2 C3 - SX - SX 102.0000 1.0000 0.2400 0000 0000 0000 O 2 C-S-S + 2 SX - C3 - SX 110.0000 0.4200 0.2400 0000 0000 0000 O 3 S-C-S + 2 C3 - C3 - PX 111.5000 0.4800 0.2400 0000 0000 0000 O 3 C-C-P + 2 C2 * C2 - PX 120.0000 0.3800 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-P + 2 H1 - C3 - PX 109.6000 0.3600 0.3000 0000 0000 0000 O 3 H-C-P + 2 C3 - O3 - PX 116.0000 0.7700 0.2400 0000 0000 0000 O 3 C-O-P + 2 C2 - O3 - PX 118.0000 0.8000 0.2400 0000 0000 0000 O 3 C(sp2)-O-P + 2 C3 - PX - C3 95.6000 0.5760 0.2400 0000 0000 0000 O 3 C-P-C + 2 C2 - PX - C3 92.5000 0.4800 0.2400 0000 0000 0000 O 3 C-P-C(sp2) + 2 C2 - PX - C2 95.0000 0.4800 0.2400 0000 0000 0000 O 3 C(sp2)-P-C(sp2) + 2 C3 - PX - H1 95.0000 0.4800 0.2400 0000 0000 0000 O 3 C-P-H + 2 H1 - PX - H1 92.0000 0.4380 0.0000 0000 0000 0000 O 3 H-P-H + 2 O3 - PX - O3 99.5000 0.4500 0.2400 0000 0000 0000 O 3 O-P-O + 2 C3 - C3 - F0 109.5000 0.7600 0.2400 0000 0000 0000 O 3 C-C-F + 2 H1 - C3 - F0 109.5000 0.5700 0.3000 0000 0000 0000 O 3 H-C-F + 2 C3 - C2 - F0 120.0000 0.4500 0.2400 0000 0000 0000 A 3 C-C(sp2)-F, WCS(CU) + 2 H1 - C2 - F0 120.0000 0.4500 0.3000 0000 0000 0000 O 3 H-C(sp2)-F + 2 C2 - C3 - F0 109.2000 0.6500 0.2400 O200 0000 0000 O 3 C(=O)-C-F + 2 C2 - C3 - F0 109.0000 0.6500 0.2400 0000 0000 0000 O 3 C(sp2)-C-F + 2 C2 * C2 - F0 121.0000 0.6500 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-F + 2 F0 - C3 - F0 109.1000 0.7500 0.2400 0000 0000 0000 O 3 F-C-F + 2 C3 - C3 - Cl 108.2000 0.6500 0.2400 0000 0000 0000 O 3 C-C-Cl + 2 H1 - C3 - Cl 107.5000 0.6000 0.3000 0000 0000 0000 O 3 H-C-Cl + 2 C3 - C2 - Cl 112.6000 0.4500 0.2400 0000 0000 0000 A 3 C-C(sp2)-Cl, WCS(CU) + 2 H1 - C2 - Cl 112.6000 0.4500 0.3000 0000 0000 0000 O 3 H-C(sp2)-Cl + 2 C2 - C3 - Cl 109.8000 0.5600 0.2400 O200 0000 0000 O 3 C(=O)-C-Cl + 2 C2 - C3 - Cl 109.5000 0.5600 0.2400 0000 0000 0000 O 3 C(sp2)-C-Cl + 2 C2 * C2 - Cl 118.8000 0.5500 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-Cl + 2 Cl - C3 - O3 108.5000 0.5600 0.2400 0000 0000 0000 O 3 Cl-C-O + 2 Cl - C3 - F0 110.4000 0.7500 0.2400 0000 0000 0000 O 3 Cl-C-F + 2 Cl - C3 - Cl 111.7000 0.7600 0.2400 0000 0000 0000 O 3 Cl-C-Cl + 2 C3 - C3 - Br 108.2000 0.7400 0.2400 0000 0000 0000 O 3 C-C-Br + 2 H1 - C3 - Br 106.5000 0.5100 0.3000 0000 0000 0000 O 3 H-C-Br + 2 C2 - C3 - Br 109.1000 0.6300 0.2400 0000 0000 0000 O 3 C(sp2)-C-Br + 2 C3 - C2 - Br 120.0000 0.4600 0.2400 0000 0000 0000 A 3 C-C(sp2)-Br, WCS(CU) + 2 H1 - C2 - Br 112.1000 0.4600 0.3000 0000 0000 0000 O 3 H-C(sp2)-Br + 2 C2 * C2 - Br 118.1000 0.4500 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-Br + 2 Br - C3 - F0 109.4000 0.7200 0.2400 0000 0000 0000 O 3 Br-C-F + 2 Br - C3 - Cl 110.7000 0.7200 0.2400 0000 0000 0000 O 3 Br-C-Cl + 2 Br - C3 - Br 109.7000 0.6900 0.2400 0000 0000 0000 O 3 Br-C-Br + 2 C3 - C3 - I0 108.9000 0.5700 0.2400 0000 0000 0000 O 3 C-C-I + 2 C2 - C3 - I0 108.9000 0.4900 0.2400 0000 0000 0000 O 3 C(sp2)-C-I + 2 H1 - C3 - I0 106.4000 0.6300 0.3000 0000 0000 0000 O 3 H-C-I + 2 C3 - C2 - I0 120.0000 0.4000 0.2400 0000 0000 0000 A 3 C-C(sp2)-I, WCS(CU) + 2 H1 - C2 - I0 112.0000 0.4000 0.3000 0000 0000 0000 A 3 H-C(sp2)-I, WCS(CU) + 2 C3 - C3 - Si 111.5000 0.4000 0.2400 0000 H1H1 0000 O 2 C-C(H2)-Si + 2 C3 - C3 - Si 112.7000 0.4000 0.2400 0000 H100 0000 O 2 C-C(H)-Si + 2 C3 - C3 - Si 109.0000 0.4000 0.2400 0000 0000 0000 O 2 C-C-Si + 2 H1 - C3 - Si 108.9000 0.5400 0.3000 0000 H1H1 0000 O 2 H-C(H2)-Si + 2 H1 - C3 - Si 110.0000 0.5400 0.3000 0000 H100 0000 O 2 H-C(H)-Si + 2 H1 - C3 - Si 109.5000 0.5400 0.3000 0000 0000 0000 O 2 H-C-Si + 2 C3 - C2 - Si 120.0000 0.4000 0.2400 0000 0000 0000 O 3 C-C(sp2)-Si + 2 H1 - C2 - Si 119.5000 0.5250 0.3000 0000 0000 0000 O 2 H-C(sp2)-Si + 2 C2 - C3 - Si 109.5000 0.5000 0.2400 0000 H1H1 0000 O 2 C(sp2)-C(H2)-Si + 2 C2 - C3 - Si 105.0000 0.5000 0.2400 0000 H100 0000 O 2 C(sp2)-C(H)-Si + 2 C2 - C3 - Si 109.5000 0.5000 0.2400 0000 0000 0000 O 2 C(sp2)-C-Si + 2 C2 * C2 - Si 122.0000 0.3200 0.2400 0000 0000 0000 O 2 C(sp2)*C(sp2)-Si + 2 C3 - O3 - Si 114.6000 0.4000 0.2400 0000 0000 0000 O 3 C-O-Si + 2 Si - O3 - Si 145.7000 0.1500 0.2400 0000 0000 0000 O 3 Si-O-Si + 2 Si - C3 - Si 117.0000 0.3500 0.2400 0000 H1H1 0000 O 2 Si-C(H2)-Si + 2 Si - C3 - Si 119.5000 0.3500 0.2400 0000 H100 0000 O 2 Si-C(H)-Si + 2 Si - C3 - Si 109.5000 0.3500 0.2400 0000 0000 0000 O 2 Si-C-Si + 2 Si - C2 - Si 120.0000 0.4000 0.2400 0000 0000 0000 O 3 Si-C(sp2)-Si + 2 C3 - Si - C3 109.2000 0.4800 0.2400 0000 H1H1 0000 O 2 C-Si(H2)-C + 2 C3 - Si - C3 110.4000 0.4800 0.2400 0000 H100 0000 O 2 C-Si(H)-C + 2 C3 - Si - C3 109.5000 0.4800 0.2400 0000 0000 0000 O 2 C-Si-C + 2 H1 - Si - C3 111.0000 0.4000 0.3000 0000 H1H1 0000 O 2 H-Si(H2)-C + 2 H1 - Si - C3 107.0000 0.4000 0.3000 0000 H100 0000 O 2 H-Si(H)-C + 2 H1 - Si - C3 109.3000 0.4000 0.3000 0000 0000 0000 O 2 H-Si-C + 2 H1 - Si - H1 109.5000 0.4600 0.0000 0000 H1H1 0000 O 2 H-Si(H2)-H + 2 H1 - Si - H1 108.7000 0.4600 0.0000 0000 H100 0000 O 2 H-Si(H)-H + 2 H1 - Si - H1 106.5000 0.4600 0.0000 0000 0000 0000 O 2 H-Si-H + 2 C2 - Si - C3 110.2000 0.4000 0.2400 0000 0000 0000 O 3 C(sp2)-Si-C + 2 C2 - Si - H1 109.5000 0.5500 0.3000 0000 0000 0000 O 2 C(sp2)-Si-H + 2 C2 - Si - C2 104.5000 0.6000 0.2400 0000 0000 0000 O 3 C(sp2)-Si-C(sp2) + 2 C3 - Si - O3 108.5000 0.3500 0.2400 0000 0000 0000 O 3 C-Si-O + 2 H1 - Si - O3 109.5000 0.3500 0.2400 0000 0000 0000 O 3 H-Si-O + 2 O3 - Si - O3 113.5000 0.4500 0.2400 0000 0000 0000 O 3 O-Si-O + 2 C3 - Si - Si 109.0000 0.4500 0.2400 0000 0000 0000 O 2 C-Si-Si + 2 H1 - Si - Si 109.4000 0.4200 0.3000 0000 0000 0000 O 2 H-Si-Si + 2 C2 - Si - Si 110.2000 0.4000 0.2400 0000 0000 0000 O 3 C(sp2)-Si-Si + 2 Si - Si - Si 111.2000 0.2500 0.2400 0000 H1H1 0000 O 2 Si-Si(H2)-Si + 2 Si - Si - Si 110.8000 0.2500 0.2400 0000 H100 0000 O 2 Si-Si(H)-Si + 2 Si - Si - Si 118.0000 0.2500 0.2400 0000 0000 0000 O 2 Si-Si-Si + 2 00 * C3 * 00 110.0000 0.6000 0.0000 0000 0000 0000 A 3 -C(sp3)-, WCS (CU) + 2 00 * C2 * 00 120.0000 0.5000 0.0000 0000 0000 0000 A 3 -C(sp2)-, WCS (CU) + 2 00 * C1 * 00 180.0000 0.3000 0.0000 0000 0000 0000 A 3 -C(sp)-, WCS (CU) + 2 00 * CR * 00 120.0000 0.4000 0.0000 0000 0000 0000 A 3 -C(radical)-, WCS (CU) + 2 00 * CP * 00 120.0000 2.0000 0.0000 0000 0000 0000 A 3 -C(+)-, TL, 1703 (84) + 2 00 * O2 * 00 120.0000 0.3000 0.0000 0000 0000 0000 A 3 *O(sp2)*, WCS (CU) + 2 00 * O3 * 00 106.0000 0.7000 0.0000 0000 0000 0000 A 3 -O(sp3)-, WCS (CU) + 2 00 * N2 * 00 120.0000 0.7000 0.0000 0000 0000 0000 A 3 *N(sp2)*, WCS (CU) + 2 00 * N3 * 00 108.0000 0.7000 0.0000 0000 0000 0000 A 3 -N(sp3)-, WCS (CU) + 2 00 * N4 * 00 120.0000 0.7000 0.0000 0000 0000 0000 A 3 *N+(sp2)*, WCS (CU) + 2 00 * N5 * 00 110.0000 0.7000 0.0000 0000 0000 0000 A 3 -N+(sp3)-, WCS (CU) + 2 00 * SX * 00 96.0000 0.9000 0.0000 0000 0000 0000 A 3 -S-, WCS (CU) + 2 00 * PX * 00 110.0000 0.6000 0.0000 0000 O200 0000 A 3 -P=O, WCS (CU) + 2 00 * PX * 00 100.0000 0.6000 0.0000 0000 0000 0000 A 3 -P-, WCS (CU) + 2 00 * Si * 00 109.5000 0.5500 0.0000 0000 0000 0000 A 3 -Si-, WCS (CU) + 2 00 * Z0 * 00 109.5000 0.6000 0.0000 0000 0000 0000 A 3 -Z- (Tetrahedral), WCS (CU) + 2 00 * Cl * 00 109.5000 0.5000 0000 0000 0000 A 3 *Cl*, WCS (CU) + 2 00 * Br * 00 109.5000 0.4000 0000 0000 0000 A 3 *Br*, WCS (CU) + 2 00 * I0 * 00 109.5000 0.3000 0000 0000 0000 A 3 *I*, WCS (CU) + C + C Stretch Bend Interactions (S-B) Opt. Descriptor + C ------- ---- ------------ ---- ---------- + C Str Bend Const Atm1 Atm2 Atm3 +-2 + 3 H1 * C0 * H1 0.0000 0000 0000 0000 O 1 H-C-H + 3 00 * C0 * H1 0.0800 0000 0000 0000 O 1 H-C- + 3 00 * C0 * 00 0.1300 0000 0000 0000 O 1 -C- + C + C + C Torsional Interactions (TOR) Opt. Descriptor + C --------- ------------ ---- ---------- + C V1 V2 V3 Atm1 Atm2 Atm3 Atm4 + C (V1, V2 & V3 in kcal/mole) +-2 + 4 H1 - C3 - C3 - H1 0.0000 0.0000 0.2380 0000 0000 0000 0000 O 1 H-C-C-H + 4 C3 - C3 - C3 - H1 0.0000 0.0000 0.2800 0000 0000 0000 0000 O 1 C-C-C-H + 4 C3 - C3 - C3 - C3 0.1850 0.1700 0.5200 0000 0000 0000 0000 O 1 C-C-C-C + 4 C3 - C3 - C3 - C2 0.0000 0.4000 0.0100 0000 0000 0000 O200 O 2 C-C-C-C(=O) + 4 C3 - C3 - C3 - C2 0.2000 -0.2000 1.3000 0000 0000 0000 0000 O 1 C-C-C-C(sp2) + 4 C3 - C3 - C3 - C1 0.2000 -0.2600 0.0930 0000 0000 0000 0000 O 3 C-C-C-C(sp) + 4 C2 - C3 - C3 - H1 0.0000 0.0000 0.1800 O200 0000 0000 0000 O 1 C(=O)-C-C-H + 4 H1 - C3 - C3 - C2 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 1 H-C-C-C(sp2) + 4 C3 - C3 - C2 - C3 0.6060 0.2920 0.0140 0000 0000 O200 0000 O 2 C-C-C(=O)-C + 4 C3 - C3 - C2 - C3 0.0600 0.0300 1.2500 0000 0000 0000 0000 O 2 C-C-C(sp2)-C + 4 H1 - C3 - C2 - C3 0.0000 0.0000 0.1300 0000 0000 O200 0000 O 2 H-C-C(=O)-C + 4 H1 - C3 - C2 - C3 0.0000 0.0000 0.5400 0000 0000 0000 0000 O 1 H-C-C(sp2)-C + 4 H1 - C3 - C2 - H1 0.1150 0.0270 0.2690 0000 0000 O200 0000 O 2 H-C-C(=O)-H + 4 H1 - C3 - C2 - H1 0.0000 0.0000 0.5800 0000 0000 0000 0000 O 1 H-C-C(sp2)-H + 4 H1 - C2 - C2 - H1 0.0000 1.6000 0.0000 0000 C200 O200 0000 A 2 H-C(=C)-C(=O)-H (fg) + 4 H1 - C2 - C2 - H1 2.7500 12.0000 0.0000 0000 0000 O200 0000 O 1 H-C(sp2)-C(=O)-H + 4 H1 - C1 % C1 - H1 0.0400 0.0000 0.0000 0000 0000 0000 0000 O 2 H-C%C-H + 4 C3 - C3 - C2 - H1 0.6550 0.2660 0.4740 0000 0000 O200 0000 O 2 C-C-C(=O)-H + 4 C3 - C3 - C2 - H1 0.0000 0.0000 0.0100 0000 0000 0000 0000 O 1 C-C-C(sp2)-H + 4 C3 - C3 - C2 - C2 0.0000 0.0000 0.4570 0000 0000 0000 O200 O 3 C-C-C(sp2)-C(=O) + 4 C3 - C3 - C2 - C2 0.0000 0.0000 -0.1100 0000 0000 O200 0000 O 3 C-C-C(=O)-C(sp2) + 4 C3 - C3 - C2 * C2 -0.7000 -0.2000 -0.5500 0000 0000 0000 0000 O 1 C-C-C(sp2)*C(sp2) + 4 C3 - C3 - C2 - C1 -0.4400 0.2400 0.0600 0000 0000 0000 0000 O 3 C-C-C(sp2)-C(sp) + 4 C3 - C3 - C1 % C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C-C-C%C + 4 H1 - C3 - C2 - C2 0.0000 0.0000 0.2740 0000 0000 0000 O200 O 1 H-C-C(sp2)-C(=O) + 4 H1 - C3 - C2 - C2 0.0000 0.0000 -0.1400 0000 0000 O200 0000 O 1 H-C-C(=O)-C(sp2) + 4 H1 - C3 - C2 * C2 0.0000 0.0000 -0.0900 0000 0000 0000 0000 O 1 H-C-C(sp2)*C(sp2) + 4 C3 - C2 - C2 - C3 0.0000 1.8000 0.0000 0000 C200 O200 0000 O 1 C-C(=C)-C(=O)-C (fg) + 4 C3 - C2 - C2 - C3 0.9800 10.3790 0.0000 0000 0000 O200 0000 O 1 C-C(sp2)-C(=O)-C + 4 C3 - C2 = C2 - C3 -0.3000 8.0000 0.0000 0000 0000 0000 0000 O 1 C-C=C-C + 4 C3 - C2 - C2 - H1 0.0000 2.0000 0.0000 0000 C200 O200 0000 O 1 C-C(=C)-C(=O)-H (fg) + 4 C3 - C2 - C2 - H1 3.2500 15.0000 0.0000 0000 0000 O200 0000 O 1 C-C(sp2)-C(=O)-H + 4 C3 - C2 = C2 - H1 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 1 C-C=C-H + 4 H1 - C2 = C2 - H1 0.0000 11.5000 0.0000 0000 0000 0000 0000 O 1 H-C=C-H + 4 C2 - C3 - C3 - C2 0.0000 0.0000 0.1000 O200 0000 0000 O200 O 3 C(=O)-C-C-C(=O) + 4 C2 - C3 - C3 - C2 1.1000 0.0000 1.5000 0000 0000 0000 0000 O 1 C(sp2)-C-C-C(sp2) + 4 C2 - C3 - C3 - C1 0.0000 0.0000 0.0930 0000 0000 0000 0000 O 3 C(sp2)-C-C-C(sp) + 4 C2 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 C(sp2)-C-C(=O)-C + 4 C2 - C3 - C2 - C3 0.0000 0.0000 0.0000 O200 0000 O200 0000 O 3 C(=O)-C-C(=O)-C + 4 C2 - C3 - C2 - C3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-C(sp2)-C + 4 C2 - C3 - C2 - C3 -0.9000 0.0000 -0.3000 0000 0000 0000 0000 O 2 C(sp2)-C-C(sp2)-C + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 C(sp2)-C-C(=O)-H + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-C(sp2)-H + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.0000 O200 0000 O200 0000 O 3 C(=O)-C-C(=O)-H + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.8000 0000 0000 0000 0000 O 1 C(sp2)-C-C(sp2)-H + 4 C2 - C2 = C2 - H1 0.0000 10.4000 0.0000 O200 0000 0000 0000 O 1 C(=O)-C=C-H + 4 C3 - C2 = C2 - C2 0.0000 15.0000 0.0000 0000 0000 0000 O200 O 3 C-C=C-C(=O) + 4 C3 - C2 - C2 - C2 0.0000 9.8200 0.0000 0000 0000 O200 0000 O 3 C-C(sp2)-C(=O)-C(sp2) + 4 C3 - C2 = C2 - C2 -0.6100 7.0000 0.0000 0000 0000 0000 0000 O 1 C-C=C-C(sp2) + 4 C3 - C1 % C1 - C2 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C-C%C-C(sp2) + 4 C3 - C1 % C1 - C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C-C%C-C(sp) + 4 C2 - C1 % C1 - C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C%C-C(sp) + 4 C2 - C1 % C1 - H1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C%C-H + 4 C1 - C1 % C1 - C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp)-C%C-C(sp) + 4 H1 - C2 - C2 - C3 0.0000 1.7000 0.0000 0000 C200 O200 0000 A 2 H-C(=C)-C(=O)-C (fg) + 4 H1 - C2 - C2 - C3 0.0000 8.0000 0.0000 0000 0000 O200 0000 O 1 H-C(sp2)-C(=O)-C + 4 H1 - C2 - C2 - C2 0.4000 9.8200 0.0000 0000 0000 O200 0000 O 3 H-C(sp2)-C(=O)-C(sp2) + 4 H1 - C2 = C2 - C2 0.2500 9.0000 -0.5500 0000 0000 0000 0000 O 1 H-C=C-C(sp2) + 4 H1 - C3 - C2 - C1 0.0000 0.0000 -0.2400 0000 0000 0000 0000 O 3 H-C-C(sp2)-C(sp) + 4 H1 - C3 - C1 % C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 H-C-C%C + 4 C2 - C2 = C2 - C2 0.0000 15.0000 0.0000 0000 0000 0000 O200 O 3 C(sp2)-C=C-C(=O) + 4 C2 = C2 - C2 - C2 0.0000 9.8200 0.0000 0000 0000 O200 0000 O 3 C=C-C(=O)-C(sp2) + 4 C2 - C2 = C2 - C2 0.0000 15.0000 0.0000 O200 0000 0000 O200 O 3 C(=O)-C=C-C(=O) + 4 C2 - C2 = C2 - C2 -0.6700 10.0000 0.0000 0000 0000 0000 0000 O 1 C(sp2)-C=C-C(sp2) + 4 C2 * C2 - C2 = C2 0.0000 3.6000 0.0000 0000 C200 0000 0000 A 2 C*C(=C)-C=C (fg) + 4 C2 * C2 - C2 - H1 0.0000 0.0000 0.0000 0000 C200 0000 0000 A 3 C*C(=C)-C-H (fg) + 4 C2 = C2 - C2 = C2 0.6000 2.0000 0.0000 0000 C300 0000 0000 A 2 C=C(-C)-C=C (fg) + 4 C2 = C2 - C2 - C3 0.0000 1.8000 0.0000 0000 C300 O200 0000 A 2 C=C(-C)-C(=O)-C (fg) + 4 C2 = C2 - C2 - C3 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 2 C=C-C(sp2)-C (fg) + 4 H1 - C2 - C2 - C3 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 2 H-C(sp2)-C(sp2)-C (fg) + 4 C2 = C2 - C2 = C2 0.0000 1.5500 0.0000 0000 0000 0000 0000 A 2 C=C-C=C (fg) + 4 H1 - C2 - C2 = C2 0.0000 1.5500 0.0000 0000 C200 0000 0000 A 2 H-C(=C)-C=C (fg) + 4 H1 - C2 - C2 - H1 0.0000 1.5500 0.0000 0000 C200 C200 0000 A 2 H-C(=C)-C(=C)-H (fg) + 4 C2 * C2 - C2 - C3 0.0000 1.8000 0.0000 C200 C200 O200 0000 A 2 C(=C)*C(=C)-C(=O)-C (fg) + 4 C2 = C2 - C2 - C3 0.0000 1.7000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-C (fg) + 4 C2 * C2 - C2 - H1 0.0000 0.0000 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-H (fg) + 4 C2 = C2 - C2 - H1 0.0000 2.0000 0.0000 0000 C300 O200 0000 M 2 C=C-C(=O)-H (fg) + 4 C2 = C2 - C2 - H1 0.0000 1.6000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-H (fg) + 4 C2 = C2 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 C200 0000 A 1 C=C-C(sp2)-H (fg) + 4 C2 - C2 = C2 - C1 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-C(sp) + 4 C2 - C3 - C2 = C2 0.0000 0.0000 0.1000 O200 0000 0000 0000 O 3 C(=O)-C-C=C + 4 C2 - C3 - C2 * C2 0.2500 -0.6500 0.6000 0000 0000 0000 0000 O 1 C(sp2)-C-C(sp2)*C(sp2) + 4 C2 = C2 - C1 % C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C=C-C%C + 4 C2 - C1 % C1 - C2 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C%C-C(sp2) + 4 C1 - C3 - C3 - H1 0.0000 0.0000 0.5600 0000 0000 0000 0000 O 2 C(sp)-C-C-H + 4 C1 - C3 - C2 - H1 0.0000 0.0000 0.7800 0000 0000 0000 0000 O 3 C(sp)-C-C(sp2)-H + 4 C1 - C2 = C2 - H1 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp)-C=C-H + 4 C1 - C3 - C2 - C3 0.0000 0.0000 0.7800 0000 0000 0000 0000 O 3 C(sp)-C-C(sp2)-C + 4 C1 - C3 - C2 = C2 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 C(sp)-C-C=C + 4 C1 - C3 - C3 - C1 1.0000 0.0000 0.0930 0000 0000 0000 0000 O 3 C(sp)-C-C-C(sp) + 4 C3 - C3 - C3 - O3 0.2000 0.0000 0.3000 0000 0000 0000 0000 O 1 C-C-C-O + 4 C3 - C3 - O3 - C3 0.4500 0.0500 0.7570 0000 0000 0000 0000 O 1 C-C-O-C + 4 C3 - C3 - C2 - O3 0.4000 -0.3000 -0.0700 0000 0000 O200 0000 O 3 C-C-C(=O)-O + 4 C3 - C3 - C2 - O3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C-C-C(sp2)-O + 4 C3 - C3 - O3 - C2 -2.0300 1.2100 -0.6700 0000 0000 0000 O200 O 3 C-C-O-C(=O) + 4 C3 - C3 - O3 - C2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-C-O-C(sp2) + 4 C3 - C2 - O3 - C3 4.7000 6.0000 0.0000 0000 O200 0000 0000 A 3 C-C(=O)-O-C (fg) + 4 C3 - C2 - O3 - C3 2.3000 4.0000 0.0000 0000 0000 0000 0000 O 3 C-C(sp2)-O-C + 4 C2 - C3 - C3 - O3 0.0000 0.0000 0.1800 O200 0000 0000 0000 O 3 C(=O)-C-C-O + 4 C2 - C3 - C3 - O3 0.0000 0.0000 0.1800 0000 0000 0000 0000 O 3 C(sp2)-C-C-O + 4 C2 - C3 - O3 - C3 0.0000 0.0000 0.4030 O200 0000 0000 0000 O 3 C(=O)-C-O-C + 4 C2 - C3 - O3 - C3 0.0000 0.0000 0.4030 0000 0000 0000 0000 O 3 C(sp2)-C-O-C + 4 O3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 O-C-C(=O)-C + 4 O3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C(sp2)-C + 4 C3 - C2 = C2 - O3 -1.2000 16.2500 0.0000 0000 0000 0000 0000 O 3 C-C=C-O + 4 C3 - C2 - O3 - C2 -2.5000 1.3900 0.0000 0000 O200 0000 O200 O 3 C-C(=O)-O-C(=O) + 4 C3 - C2 - O3 - C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C-C(sp2)-O-C(sp2) + 4 C3 - C2 - C2 - O3 0.0000 1.6000 0.0000 0000 0000 O200 0000 A 2 C-C(sp2)-C(=O)-O (fg) + 4 C2 - C3 - C2 - O3 0.0000 0.0000 -0.4170 0000 0000 O200 0000 O 3 C(sp2)-C-C(=O)-O + 4 C2 - C3 - C2 - O3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-C(sp2)-O + 4 C2 - C2 - O3 - C3 0.0000 0.0000 0.0000 C2C2 O200 0000 0000 A 2 2(Csp2*)C-C(=O)-O-C (fg) + 4 C2 - C2 - O3 - C3 0.0000 1.4000 0.0000 C200 O200 0000 0000 A 2 C(=C)-C(=O)-O-C (fg) + 4 C2 - C2 - O3 - C3 3.5300 2.3000 -3.5300 0000 O200 0000 0000 O 3 C(sp2)-C(=O)-O-C + 4 C2 * C2 - O3 - C3 0.0000 2.7000 0.0000 C200 C200 0000 0000 A 2 Ph-O-C (fg) + 4 C2 = C2 - O3 - C3 3.5300 2.3000 -3.5300 0000 0000 0000 0000 O 3 C(sp2)-C(sp2)-O-C + 4 O3 - C3 - C2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C=C + 4 C2 * C2 - C2 - O3 0.0000 1.6000 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-O (fg) + 4 C2 = C2 - C2 - O3 0.0000 1.6000 0.0000 0000 C300 O200 0000 M 2 C=C(-C)-C(=O)-O (fg) + 4 C2 = C2 - C2 - O3 0.0000 1.4000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-O (fg) + 4 C2 - C2 = C2 - O3 0.0000 16.2500 0.3000 0000 0000 0000 0000 O 3 C-C=C-O + 4 C2 = C2 - O3 - C2 0.0000 2.3000 0.0000 0000 0000 0000 O200 O 3 C=C-O-C(=O) + 4 C2 = C2 - O3 - C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C=C-O-C + 4 C1 - C3 - C3 - O3 0.0000 -0.4000 0.1800 0000 0000 0000 0000 O 3 C(sp)-C-C-O + 4 H1 - C3 - C3 - O3 0.0000 0.0000 0.3000 0000 0000 0000 0000 O 1 H-C-C-O + 4 H1 - C3 - C2 - O3 0.0000 0.0000 -0.0160 0000 0000 O200 0000 O 3 H-C-C(=O)-O + 4 H1 - C3 - C2 - O3 0.0000 0.0000 0.5400 0000 0000 0000 0000 O 3 H-C-C(sp2)-O + 4 H1 - C3 - O3 - C3 0.0000 0.0000 0.6800 0000 0000 0000 0000 O 1 H-C-O-C + 4 H1 - C3 - O3 - C2 0.0000 0.0000 -0.1320 0000 0000 0000 O200 O 3 H-C-O-C(=O) + 4 H1 - C3 - O3 - C2 0.0000 0.0000 0.5300 0000 0000 0000 0000 O 3 H-C-O-C(sp2) + 4 H1 - C2 - O3 - C3 0.0000 0.8800 0.0000 0000 O200 0000 0000 O 3 H-C(=O)-O-C + 4 H1 - C2 - O3 - C3 3.0000 3.1000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-C + 4 O3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 O-C-C(=O)-H + 4 O3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C(sp2)-H + 4 H1 - C2 = C2 - O3 0.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 H-C=C-O + 4 H1 - C2 - O3 - C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-C(sp2) + 4 C3 - C3 - O3 - O3 0.0000 0.0000 0.3550 0000 0000 0000 0000 O 2 C-C-O-O + 4 C3 - O3 - O3 - C3 2.6100 -2.5500 0.8450 0000 0000 0000 0000 O 2 C-O-O-C + 4 O3 - C3 - C3 - O3 1.0000 -2.0000 0.3000 0000 0000 0000 0000 O 1 O-C-C-O + 4 O3 - C3 - O3 - C3 -2.5000 0.0000 0.8500 0000 0000 0000 0000 M 2 O-C-O-C (fg) + 4 O3 - C3 - O3 - C3 1.2500 -3.0000 0.8500 0000 0000 0000 0000 O 1 O-C-O-C + 4 O3 - C2 = C2 - O3 -2.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 O-C=C-O + 4 O3 - C3 - C2 - O3 3.5500 -0.0200 -2.0900 0000 0000 O200 0000 O 3 O-C-C(=O)-O + 4 O3 - C3 - O3 - H1 0.7000 -2.3500 0.2000 0000 0000 0000 0000 O 3 O-C-O-H + 4 O3 - C3 - O3 - O3 0.0000 0.0000 0.4030 0000 0000 0000 0000 O 3 O-C-O-O + 4 H1 - C3 - O3 - O3 0.5000 0.0000 0.7750 0000 0000 0000 0000 O 2 H-C-O-O + 4 C0 - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 OM00 0000 A 3 C0-C-C(O-)=O (fg) + 4 C3 - C3 - C2 = O2 -0.4570 1.1060 -0.1600 0000 0000 0000 0000 O 2 C-C-C=O + 4 C3 - C2 - C2 = O2 0.0000 1.8000 0.0000 0000 C200 C300 0000 A 2 C-C(=C)-C(-C)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 2.0000 0.0000 0000 C200 H100 0000 A 2 C-C(=C)-C(-H)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 1.6000 0.0000 0000 0000 O300 0000 A 2 C-C(sp2)-C(-O)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 1.7000 0.0000 0000 0000 OM00 0000 A 2 C-C(sp2)-C(-O-)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 2.5000 0.0000 0000 0000 N200 0000 A 2 C-C(sp2)-C(-N)=O (fg) + 4 C3 - C2 - C2 = O2 2.1200 15.0000 0.0000 0000 0000 0000 0000 O 1 C-C(sp2)-C=O + 4 C3 - C2 - C2 - OM 0.0000 1.7000 0.0000 0000 0000 O200 0000 A 2 C-C(sp2)-C(=O)-O- (fg) + 4 C2 - C3 - C2 = O2 0.0000 0.0000 -0.3500 O200 0000 0000 0000 O 3 C(=O)-C-C=O + 4 C2 - C3 - C2 = O2 0.0000 0.0000 -0.3500 0000 0000 0000 0000 O 2 C(sp2)-C-C=O + 4 C2 * C2 - C2 = O2 0.0000 3.0000 0.0000 C200 C200 H100 0000 A 2 (C=)C*C(=C)-C(-H)=O (fg) + 4 C2 * C2 - C2 = O2 0.0000 1.6000 0.0000 C200 C200 O300 0000 A 2 (C=)C*C(=C)-C(-O)=O (fg) + 4 C2 * C2 - C2 = O2 0.0000 2.9000 0.0000 C200 C200 N200 0000 A 2 (C=)C*C(=C)-C(-N)=O (fg) + 4 C2 * C2 - C2 = O2 0.0000 1.3500 0.0000 C200 C200 0000 0000 A 2 (C=)C*C(=C)-C=O (fg) + 4 C2 = C2 - C2 = O2 0.9500 1.8000 0.0000 0000 C300 C300 0000 A 2 C=C(-C)-C(-C)=O (fg) + 4 C2 = C2 - C2 = O2 0.4000 1.7000 0.0000 0000 0000 C300 0000 M 2 C=C-C(-C)=O (fg) + 4 C2 = C2 - C2 = O2 0.5000 1.6000 0.0000 0000 C300 O300 0000 M 2 C=C(-C)-C(-O)=O (fg) + 4 C2 = C2 - C2 = O2 0.4000 1.4000 0.0000 0000 0000 O300 0000 M 2 C=C-C(-O)=O (fg) + 4 C2 = C2 - C2 = O2 2.3000 2.0000 0.0000 0000 C300 H100 0000 M 2 C=C(-C)-C(-H)=O (fg) + 4 C2 = C2 - C2 = O2 0.8000 1.6000 0.0000 0000 0000 H100 0000 M 2 C=C-C(-H)=O (fg) + 4 C2 = C2 - C2 = O2 0.0000 -2.3000 0.0000 0000 0000 O300 0000 M 2 C=C-C(-O)=O (fg) + 4 C2 = C2 - C2 = O2 0.8000 2.5000 0.0000 0000 C300 N200 0000 A 2 C=C(-C)-C(-N)=O (fg) + 4 C2 = C2 - C2 = O2 1.4000 1.8000 0.0000 0000 0000 N200 0000 M 2 C=C-C(-N)=O (fg) + 4 C2 = C2 - C2 = O2 0.0000 1.6500 0.0000 0000 0000 OM00 0000 M 2 C=C-C(O-)=O (fg) + 4 C2 * C2 - C2 - OM 0.0000 1.3500 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-O- (fg) + 4 C2 = C2 - C2 - OM -0.2000 1.6500 0.0000 0000 0000 O200 0000 A 2 C=C-C(=O)-O- (fg) + 4 H1 - C3 - C2 - OM 0.0000 0.0000 0.0000 0000 0000 O200 0000 A 3 H-C-C(=O)-O- (fg) + 4 C0 - C3 - C2 - OM 0.0000 0.0000 0.0000 0000 0000 O200 0000 A 3 C0-C-C(=O)-O- (fg) + 4 H1 - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 OM00 0000 A 3 H-C-C(O-)=O (fg) + 4 H1 - C3 - C2 = O2 -0.1540 0.0440 -0.0860 0000 0000 0000 0000 O 2 H-C-C=O + 4 H1 - C2 - C2 = O2 0.0000 1.7000 0.0000 0000 C200 C300 0000 A 2 H-C(=C)-C(-C)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.4000 0.0000 0000 C200 O300 0000 M 2 H-C(=C)-C(-O)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.8000 0.0000 0000 C200 N200 0000 A 2 H-C(=C)-C(Nsp2)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.6000 0.0000 0000 C200 H100 0000 A 2 H-C(=C)-C(-H)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.7000 0.0000 0000 C200 0000 0000 M 2 H-C(=C)-C=O (fg) + 4 H1 - C2 - C2 - O3 0.0000 1.4000 0.0000 0000 C200 O200 0000 A 2 H-C(=C)-C(-O)=O (fg) + 4 H1 - C2 - C2 - N2 0.0000 1.8000 0.0000 0000 0000 0000 0000 A 2 H-C(sp2)-C(sp2)-N(sp2) (fg) + 4 O3 - C3 - C2 = O2 -0.4200 2.3300 0.6400 0000 0000 0000 0000 O 3 O-C-C=O + 4 O2 = C2 - O3 - C3 0.0000 6.0000 0.0000 0000 0000 0000 0000 M 2 O=C-O-C (fg) + 4 O2 = C2 - O3 - C2 -1.6600 8.9800 0.0000 0000 0000 0000 O200 O 3 O=C-O-C(=O) + 4 C3 - C3 - C3 - N3 -0.3020 0.6960 0.4990 0000 0000 0000 0000 O 1 C-C-C-N(sp3) + 4 C3 - C3 - N3 - C3 0.9580 -0.1550 0.7660 0000 0000 0000 0000 O 1 C-C-N(sp3)-C + 4 C3 - C3 - N3 - C2 0.0000 0.0000 0.4500 0000 0000 0000 0000 O 2 C-C-N(sp3)-C(sp2) + 4 C2 - C3 - C3 - N3 0.0000 0.4000 0.5000 O200 0000 0000 0000 O 3 C(=O)-C-C-N(sp3) + 4 C2 - C3 - C3 - N3 0.0000 0.0000 0.1800 0000 0000 0000 0000 O 3 C(sp2)-C-C-N(sp3) + 4 C2 - C3 - N3 - C3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-N(sp3)-C + 4 C2 - C3 - N3 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N(sp3)-C + 4 N3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp3)-C-C(=O)-C + 4 N3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C(sp2)-C + 4 N3 - C3 - C2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C=C + 4 C2 = C2 - N3 - C3 -1.6500 3.2000 0.0000 0000 0000 0000 0000 O 2 C=C-N(sp3)-C + 4 C2 - C2 = C2 - N3 0.0000 15.0000 0.0000 O200 0000 0000 0000 O 2 C(=O)-C=C-N(sp3) + 4 C2 - C2 = C2 - N3 0.0000 9.0000 0.0000 0000 0000 0000 0000 O 2 C(sp2)-C=C-N(sp3) + 4 H1 - C3 - C3 - N3 0.0000 0.0000 0.3740 0000 0000 0000 0000 O 1 H-C-C-N(sp3) + 4 H1 - C3 - N3 - C3 0.0720 -0.0120 0.5630 0000 0000 0000 0000 O 1 H-C-N(sp3)-C + 4 H1 - C3 - N3 - C2 0.0000 0.0000 0.6500 0000 0000 0000 0000 O 2 H-C-N(sp3)-C(sp2) + 4 H1 - C2 - N3 - C3 1.6700 1.6000 0.0000 0000 0000 0000 0000 O 2 H-C(sp2)-N(sp3)-C + 4 N3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp3)-C-C(=O)-H + 4 N3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C(sp2)-H + 4 H1 - C2 = C2 - N3 0.0000 9.0000 0.0000 0000 0000 0000 0000 O 2 H-C=C-N(sp3) + 4 O3 - C3 - C3 - N3 0.0000 -3.2200 1.0000 0000 0000 0000 0000 O 1 O-C-C-N(sp3) + 4 N3 - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C=O + 4 C3 - C3 - N3 - N3 -0.2000 0.7300 0.8000 0000 0000 0000 0000 O 3 C-C-N(sp3)-N(sp3) + 4 C3 - N3 - N3 - C3 0.9000 -6.8000 0.2100 0000 0000 0000 0000 O 3 C-N(sp3)-N(sp3)-C + 4 N3 - C3 - C3 - N3 -0.0690 -1.2670 1.3800 0000 0000 0000 0000 O 1 N(sp3)-C-C-N(sp3) + 4 N3 - C3 - N3 - C3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 N(sp3)-C-N(sp3)-C + 4 C2 - C3 - N3 - N3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N(sp3)-N(sp3) + 4 H1 - C3 - N3 - N3 0.0000 0.0000 0.5200 0000 0000 0000 0000 O 3 H-C-N(sp3)-N(sp3) + 4 N3 - C3 - N3 - N3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 N(sp3)-C-N(sp3)-N(sp3) + 4 C3 - C3 - C3 - N2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-C-C-N(sp2) + 4 C3 - C3 - N2 - C3 0.0000 0.0000 0.9100 0000 0000 0000 0000 O 3 C-C-N(sp2)-C + 4 C3 - C3 - N2 - C2 -0.3000 0.0000 0.3000 0000 0000 0000 O200 O 2 C-C-N-C(=O) + 4 C3 - C3 - N2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C-C-N=C + 4 C2 - C3 - C3 - N2 0.0000 0.0000 0.1800 O200 0000 0000 0000 O 2 C(=O)-C-C-N(sp2) + 4 C2 - C3 - C3 - N2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-C-N(sp2) + 4 C3 - C3 - C2 - N2 0.7000 -1.1000 0.3000 0000 0000 O200 0000 O 2 C-C-C(=O)-N + 4 C3 - C2 - N2 - C3 1.1000 3.8000 0.0000 0000 O200 0000 0000 O 1 C-C(=O)-N-C + 4 C3 - C2 - N2 - H3 0.0000 5.0000 0.0000 0000 O200 0000 0000 A 2 C-C(=O)-N-H (fg) + 4 C3 - C2 - C2 - N2 0.0000 2.5000 0.0000 0000 0000 O200 0000 A 2 C-C(sp2)-C(=O)-N (fg) + 4 C2 - C3 - N2 - C3 0.0000 0.0000 0.4570 O200 0000 0000 0000 O 2 C(=O)-C-N(sp2)-C + 4 C2 - C2 - N2 - C3 0.0000 5.0000 0.0000 0000 O200 0000 0000 O 3 C(sp2)-C(=O)-N-C + 4 C2 * C2 - C2 - N2 0.0000 2.9000 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-N (fg) + 4 C2 = C2 - C2 - N2 0.0000 2.5000 0.0000 0000 C300 O200 0000 M 2 C=C(-C)-C(=O)-N (fg) + 4 C2 = C2 - C2 - N2 0.0000 1.8000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-N (fg) + 4 C2 - C3 - N2 - C2 2.3000 -1.2000 0.8000 O200 0000 0000 O200 O 2 C(=O)-C-N-C(=O) + 4 H1 - C3 - C3 - N2 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 1 H-C-C-N(sp2) + 4 H1 - C3 - N2 - C3 0.0000 0.0000 0.4600 0000 0000 0000 0000 O 2 H-C-N(sp2)-C + 4 H1 - C3 - N2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 H-C-N=C + 4 H1 - C3 - C2 - N2 0.0000 0.0000 0.2300 0000 0000 O200 0000 O 2 H-C-C(=O)-N(sp2) + 4 H1 - C3 - N2 - C2 0.0000 0.0000 0.0100 0000 0000 0000 O200 O 2 H-C-N(sp2)-C(=O) + 4 H1 - C2 - N2 - C3 1.0000 3.9000 0.0000 0000 O200 0000 0000 O 2 H-C(=O)-N(sp2)-C + 4 O3 - C3 - C3 - N2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C-N(sp2) + 4 N2 - C3 - C2 - O3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp2)-C-C(=O)-O + 4 O2 = C2 - N2 - C3 -0.9000 12.0000 0.0000 0000 0000 0000 0000 M 2 O=C-N(sp2)-C (fg) + 4 N2 - C3 - C2 = O2 0.1000 0.7000 2.1000 0000 0000 0000 0000 O 2 N(sp2)-C-C=O + 4 O2 = C2 - N2 - C2 0.6000 1.3000 0.0000 0000 0000 0000 O200 O 3 O=C-N(sp2)-C(=O) + 4 N3 - C3 - C2 - N2 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp3)-C-C(=O)-N(sp2) + 4 N2 - C2 - N2 - C3 0.0000 0.0000 0.0100 0000 O200 0000 0000 O 3 N(sp2)-C-N(sp2)-C(=O) + 4 N2 - C2 = N2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp2)-C=N-C + 4 N2 - C3 - C2 - N2 -0.7000 0.7000 0.2000 0000 0000 O200 0000 O 2 N(sp2)-C-C(=O)-N(sp2) + 4 N2 - C2 - N2 - C2 0.8000 1.3000 0.0000 0000 O200 0000 O200 O 3 N(sp2)-C(=O)-N(sp2)-C(=O) + 4 C3 - C3 - C3 - F0 0.0000 -0.0860 0.9300 0000 0000 0000 0000 O 3 C-C-C-F + 4 F0 - C3 - C2 = C2 1.2430 1.4450 -1.2430 0000 0000 0000 0000 O 3 F-C-C=C + 4 C2 - C2 = C2 - F0 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-F + 4 F0 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 F-C-C(=O)-C + 4 H1 - C3 - C3 - F0 0.0000 0.0000 0.3510 0000 0000 0000 0000 O 3 H-C-C-F + 4 F0 - C3 - C2 - H1 0.8480 0.0000 0.0000 0000 0000 0000 0000 O 3 F-C-C(sp2)-H + 4 H1 - C2 = C2 - F0 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-F + 4 O3 - C3 - C3 - F0 0.0000 -1.4000 0.1800 0000 0000 0000 0000 O 3 O-C-C-F + 4 F0 - C3 - C2 = O2 0.0000 4.0000 0.0000 0000 0000 0000 0000 O 3 F-C-C=O + 4 F0 - C3 - C3 - F0 -0.1000 -2.0000 0.2000 0000 0000 0000 0000 O 3 F-C-C-F + 4 F0 - C2 = C2 - F0 -2.3000 15.5000 0.0000 0000 0000 0000 0000 O 3 F-C=C-F + 4 C3 - C3 - C3 - Cl 0.0000 -0.2500 0.5500 0000 0000 0000 0000 O 3 C-C-C-Cl + 4 C3 - C2 = C2 - Cl 0.3200 15.5000 0.0000 0000 0000 0000 0000 O 3 C-C=C-Cl + 4 Cl - C3 - C2 = C2 0.5000 0.3000 -0.5000 0000 0000 0000 0000 O 3 Cl-C-C=C + 4 C2 - C2 = C2 - Cl 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-Cl + 4 Cl - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 Cl-C-C(=O)-C + 4 H1 - C3 - C3 - Cl 0.0000 0.0000 0.4060 0000 0000 0000 0000 O 3 H-C-C-Cl + 4 Cl - C3 - C2 - H1 1.5000 0.0000 0.0000 0000 0000 0000 0000 O 3 Cl-C-C(sp2)-H + 4 H1 - C2 = C2 - Cl 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-Cl + 4 O3 - C3 - C3 - Cl 0.0000 0.2000 0.1800 0000 0000 0000 0000 O 3 O-C-C-Cl + 4 Cl - C3 - O3 - C3 0.5000 -0.4200 0.0000 0000 0000 0000 0000 O 3 Cl-C-O-C + 4 O3 - C2 = C2 - Cl -0.5000 15.5000 0.0000 0000 0000 0000 0000 O 3 O-C=C-Cl + 4 Cl - C3 - C2 = O2 0.0000 2.6000 0.0000 0000 0000 0000 0000 O 3 Cl-C-C=O + 4 F0 - C3 - C3 - Cl 0.0000 0.0000 0.2530 0000 0000 0000 0000 O 3 F-C-C-Cl + 4 Cl - C3 - C3 - Cl -0.2400 0.6200 0.5400 0000 0000 0000 0000 O 3 Cl-C-C-Cl + 4 Cl - C2 = C2 - Cl -1.6000 15.5000 0.0000 0000 0000 0000 0000 O 3 Cl-C=C-Cl + 4 C3 - C3 - C3 - Br 0.0000 -0.4100 1.0600 0000 0000 0000 0000 O 3 C-C-C-Br + 4 C2 - C2 = C2 - Br 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-Br + 4 Br - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 Br-C-C(=O)-C + 4 H1 - C3 - C3 - Br 0.0000 0.0000 0.3850 0000 0000 0000 0000 O 3 H-C-C-Br + 4 H1 - C2 = C2 - Br 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-Br + 4 O3 - C3 - C3 - Br 0.0000 -1.4000 0.1800 0000 0000 0000 0000 O 3 O-C-C-Br + 4 O3 - C2 = C2 - Br 0.0000 15.5000 0.0000 0000 0000 0000 0000 O 3 O-C=C-Br + 4 Br - C3 - C2 = O2 0.0000 0.7800 0.0000 0000 0000 0000 0000 O 3 Br-C-C=O + 4 F0 - C3 - C3 - Cl 0.0000 0.0000 0.2530 0000 0000 0000 0000 O 3 F-C-C-Cl + 4 F0 - C3 - C3 - Br 0.0000 0.0000 0.2530 0000 0000 0000 0000 O 3 F-C-C-Br + 4 Cl - C3 - C3 - Br 0.0000 0.0000 0.2670 0000 0000 0000 0000 O 3 Cl-C-C-Br + 4 Br - C3 - C3 - Br 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 Br-C-C-Br + 4 Br - C2 = C2 - Br -0.8000 15.5000 0.0000 0000 0000 0000 0000 O 3 Br-C=C-Br + 4 C3 - C3 - C3 - I0 0.0000 -0.5000 0.2670 0000 0000 0000 0000 O 3 C-C-C-I + 4 I0 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 I-C-C(=O)-C + 4 H1 - C3 - C3 - I0 0.0000 0.0000 0.2670 0000 0000 0000 0000 O 3 H-C-C-I + 4 O3 - C3 - C3 - I0 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C-I + 4 I0 - C1 - C2 = O2 0.0000 0.0000 -0.0170 0000 0000 0000 0000 O 3 I-C-C=O + 4 C3 - C3 - C3 - SX 0.2000 0.2700 0.0930 0000 0000 0000 O2O2 O 3 C-C-C-S(=O)2 + 4 C3 - C3 - C3 - SX 0.0000 0.0000 0.0000 0000 0000 0000 O200 O 3 C-C-C-S(=O) + 4 C3 - C3 - C3 - SX 0.0000 0.2000 0.4000 0000 0000 0000 0000 O 2 C-C-C-S + 4 C3 - C3 - SX - C3 0.0000 0.0000 0.5000 0000 0000 O2O2 0000 O 3 C-C-S(-O)2-C + 4 C3 - C3 - SX - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 C-C-S(=O)-C + 4 C3 - C3 - SX - C3 -0.4400 -0.2600 0.6000 0000 0000 0000 0000 O 2 C-C-S-C + 4 C2 - C3 - C3 - SX 0.0000 0.0000 0.4830 O200 0000 0000 0000 O 3 C(=O)-C-C-S + 4 C2 - C3 - C3 - SX 0.0000 0.0000 0.4830 0000 0000 0000 0000 O 3 C(sp2)-C-C-S + 4 C2 - C3 - SX - C3 0.0000 0.0000 0.4830 O200 0000 0000 0000 O 3 C(=O)-C-S-C + 4 C2 - C3 - SX - C3 0.0000 0.0000 0.4830 0000 0000 0000 0000 O 3 C(sp2)-C-S-C + 4 SX - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 S-C-C(=O)-C + 4 SX - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 S-C-C(sp2)-C + 4 SX - C3 - C2 = C2 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 S-C-C=C + 4 H1 - C3 - C3 - SX 0.0000 0.0000 0.1250 0000 0000 0000 O2O2 O 3 H-C-C-S(-O)2 + 4 H1 - C3 - C3 - SX 0.0000 0.0000 0.0000 0000 0000 0000 O200 O 3 H-C-C-S(=O) + 4 H1 - C3 - C3 - SX 0.0000 0.0000 0.5400 0000 0000 0000 0000 O 2 H-C-C-S + 4 H1 - C3 - SX - C3 0.0000 0.0000 0.5500 0000 0000 O2O2 0000 O 3 H-C-S(-O)2-C + 4 H1 - C3 - SX - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 H-C-S(=O)-C + 4 H1 - C3 - SX - C3 0.0000 0.0000 0.6600 0000 0000 0000 0000 O 2 H-C-S-C + 4 SX - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 S-C-C(=O)-H + 4 SX - C3 - C2 - H1 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 S-C-C(sp2)-H + 4 O3 - C3 - C3 - SX -0.8000 0.0000 -0.3000 0000 0000 0000 O2O2 O 3 O-C-C-S(-O)2 + 4 O3 - C3 - C3 - SX -0.8000 0.9000 -0.3000 0000 0000 0000 O200 O 3 O-C-C-S(=O) + 4 O3 - C3 - C3 - SX -0.7000 0.8000 -0.1000 0000 0000 0000 0000 O 2 O-C-C-S + 4 SX - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 S-C-C=O + 4 N2 - C3 - C3 - SX 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 N(sp2)-C-C-S + 4 C3 - C3 - SX - SX -0.2000 0.0000 0.0000 0000 0000 0000 0000 O 2 C-C-S-S + 4 C3 - SX - SX - C3 1.8500 -7.5550 2.3400 0000 0000 0000 0000 O 2 C-S-S-C + 4 H1 - SX - SX - C3 0.8500 -6.6850 0.7500 0000 0000 0000 0000 O 2 H-S-S-C + 4 SX - C3 - C3 - SX 0.0000 0.0000 0.0000 O200 0000 0000 O200 O 3 S(=O)-C-C-S(=O) + 4 SX - C3 - C3 - SX 0.0000 0.0000 0.0000 0000 0000 0000 O200 O 3 S-C-C-S(=O) + 4 SX - C3 - C3 - SX 1.2500 -0.3000 0.0000 0000 0000 0000 0000 O 2 S-C-C-S + 4 SX - C3 - SX - C3 0.0000 0.0000 0.0000 O200 0000 O200 0000 O 3 S(=O)-C-S(=O)-C + 4 SX - C3 - SX - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 S-C-S(=O)-C + 4 SX - C3 - SX - C3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 S(=O)-C-S-C + 4 SX - C3 - SX - C3 0.0000 -0.9000 0.3000 0000 0000 0000 0000 O 2 S-C-S-C + 4 C2 - C3 - SX - SX -0.3000 0.0000 0.1000 0000 0000 0000 0000 O 2 C(sp2)-C-S-S + 4 H1 - C3 - SX - SX 0.3000 0.0000 0.6000 0000 0000 0000 0000 O 2 H-C-S-S + 4 SX - C3 - SX - SX 0.2000 0.0000 0.1000 0000 0000 0000 0000 O 2 S-C-S-S + 4 C3 - C3 - SX = O2 -0.2350 -0.1500 0.1750 0000 0000 O200 0000 O 3 C-C-S(-O)2=O + 4 C3 - C3 - SX = O2 -0.2350 -0.1500 0.1750 0000 0000 0000 0000 O 3 C-C-S=O + 4 H1 - C3 - SX = O2 0.0000 0.0000 0.1750 0000 0000 O200 0000 O 3 H-C-S(-O)2=O + 4 H1 - C3 - SX = O2 0.0000 0.0000 0.1750 0000 0000 0000 0000 O 3 H-C-S=O + 4 SX - C3 - SX = O2 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 S(=O)-C-S=O + 4 SX - C3 - SX = O2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 S-C-S=O + 4 C3 - C3 - C3 - Si 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 2 C-C-C-Si + 4 C3 - C3 - Si - C3 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C-C-Si-C + 4 C3 - C3 - C2 - Si 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 C-C-C(sp2)-Si + 4 C3 - C3 - Si - C2 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C-C-Si-C(sp2) + 4 C3 - C2 - Si - C3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 2 C-C(sp2)-Si-C + 4 C2 - C3 - C3 - Si 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C(sp2)-C-C-Si + 4 C2 - C3 - Si - C3 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C(sp2)-C-Si-C + 4 C3 - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 C-C=C-Si + 4 C3 - C2 - Si - C2 -0.4400 -0.2400 0.0600 0000 0000 0000 0000 O 2 C-C(sp2)-Si-C(sp2) + 4 C2 - C3 - Si - C2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 2 C(sp2)-C-Si-C(sp2) + 4 C2 = C2 - Si - C3 -0.3000 0.3000 0.0000 0000 0000 0000 0000 O 2 C=C-Si-C + 4 Si - C3 - C2 = C2 -0.7500 0.0000 0.5050 0000 0000 0000 0000 O 2 Si-C-C=C + 4 C2 - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 C(sp2)-C=C-Si + 4 C2 = C2 - Si - C2 0.0000 0.0000 0.2320 0000 0000 0000 0000 O 2 C=C-Si-C(sp2) + 4 C3 - C3 - Si - H1 0.0000 0.0000 0.2720 0000 0000 0000 0000 O 2 C-C-Si-H + 4 H1 - C3 - C3 - Si 0.0000 0.0000 0.2250 0000 0000 0000 0000 O 2 H-C-C-Si + 4 H1 - C3 - Si - C3 0.0000 0.0000 0.1950 0000 0000 0000 0000 O 2 H-C-Si-C + 4 C2 - C3 - Si - H1 0.0000 0.0000 0.3000 0000 0000 0000 0000 O 2 C(sp2)-C-Si-H + 4 H1 - C3 - Si - C2 0.0000 0.0000 0.1170 0000 0000 0000 0000 O 2 H-C-Si-C(sp2) + 4 H1 - C2 - Si - C3 0.0000 0.0000 0.7170 0000 0000 0000 0000 O 2 H-C(sp2)-Si-C + 4 Si - C3 - C2 - H1 0.0000 0.0000 0.7170 0000 0000 0000 0000 O 2 Si-C-C(sp2)-H + 4 C2 = C2 - Si - H1 0.3000 0.0000 0.0000 0000 0000 0000 0000 O 2 C=C-Si-H + 4 H1 - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 H-C=C-Si + 4 H1 - C2 - Si - C2 0.0000 0.0000 0.6000 0000 0000 0000 0000 O 2 H-C(sp2)-Si-C(sp2) + 4 H1 - C3 - Si - H1 0.0000 0.0000 0.1760 0000 0000 0000 0000 O 2 H-C-Si-H + 4 H1 - C2 - Si - H1 0.0000 0.0000 0.5200 0000 0000 0000 0000 O 2 H-C(sp2)-Si-H + 4 C3 - C3 - O3 - Si 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-C-O-Si + 4 C3 - C3 - Si - O3 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 3 C-C-Si-O + 4 C3 - O3 - Si - C3 0.0000 0.0000 0.2300 0000 0000 0000 0000 O 3 C-O-Si-C + 4 C3 - O3 - Si - H1 0.0000 0.0000 0.3200 0000 0000 0000 0000 O 3 C-O-Si-H + 4 H1 - C3 - O3 - Si 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 H-C-O-Si + 4 H1 - C3 - Si - O3 0.0000 0.0000 0.2100 0000 0000 0000 0000 O 3 H-C-Si-O + 4 C3 - O3 - Si - O3 0.0000 0.0000 0.1500 0000 0000 0000 0000 O 3 C-O-Si-O + 4 C3 - C3 - Si - Si 0.0000 0.0000 0.3000 0000 0000 0000 0000 O 2 C-C-Si-Si + 4 C3 - Si - Si - C3 0.0000 0.0000 0.1070 0000 0000 0000 0000 O 2 C-Si-Si-C + 4 Si - C3 - C3 - Si 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 Si-C-C-Si + 4 Si - C3 - Si - C3 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 Si-C-Si-C + 4 C3 - Si - Si - C2 0.0070 0.2700 0.0930 0000 0000 0000 0000 O 2 C-Si-Si-C(sp2) + 4 C2 = C2 - Si - Si -0.4400 -0.2400 0.0600 0000 0000 0000 0000 O 2 C=C-Si-Si + 4 C2 - Si - Si - C2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 2 C(sp2)-Si-Si-C(sp2) + 4 Si - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 Si-C=C-Si + 4 C3 - Si - Si - H1 0.0200 0.0000 0.1270 0000 0000 0000 0000 O 2 C-Si-Si-H + 4 H1 - C3 - Si - Si 0.0000 0.0000 0.2700 0000 0000 0000 0000 O 2 H-C-Si-Si + 4 Si - C3 - Si - H1 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 Si-C-Si-H + 4 C2 - Si - Si - H1 0.0000 0.0000 0.4500 0000 0000 0000 0000 O 2 C(sp2)-Si-Si-H + 4 H1 - Si - Si - H1 0.0000 0.0000 0.1320 0000 0000 0000 0000 O 2 H-Si-Si-H + 4 Si - O3 - Si - C3 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 Si-O-Si-C + 4 Si - O3 - Si - H1 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 Si-O-Si-H + 4 Si - O3 - Si - O3 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 Si-O-Si-O + 4 C3 - Si - Si - Si 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 2 C-Si-Si-Si + 4 H1 - Si - Si - Si 0.0000 0.0000 0.0700 0000 0000 0000 0000 O 2 H-Si-Si-Si + 4 Si - Si - Si - Si 0.0000 0.0000 0.1250 0000 0000 0000 0000 O 2 Si-Si-Si-Si + 4 C3 - C3 - O3 - H2 0.4000 0.0000 0.1000 0000 0000 0000 0000 O 1 C-C-O-H + 4 C2 - C3 - O3 - H2 0.0000 0.0000 0.0900 O200 0000 0000 0000 O 3 C(=O)-C-O-H + 4 C2 - C3 - O3 - H2 0.8000 0.0000 0.0900 0000 0000 0000 0000 O 3 C(sp2)-C-O-H + 4 C2 * C2 - O3 - H2 0.0000 2.4000 0.0000 C200 C200 0000 0000 A 2 Ph-OH (fg) + 4 C2 = C2 - O3 - H2 0.0000 2.3000 0.0000 0000 0000 0000 0000 O 2 C=C-O-H + 4 H1 - C3 - O3 - H2 0.0000 0.0000 0.2000 0000 0000 0000 0000 O 1 H-C-O-H + 4 C3 - O3 - O3 - H2 1.6550 -2.0050 0.5450 0000 0000 0000 0000 O 2 C-O-O-H + 4 O3 - C3 - O3 - H2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-O-H + 4 H2 - O3 - O3 - H2 -0.8000 -1.9450 -0.1000 0000 0000 0000 0000 O 2 C-O-O-H + 4 C3 - C3 - N3 - H3 0.0730 -0.4220 0.3270 0000 0000 0000 0000 O 1 C-C-N(sp3)-H + 4 C2 - C3 - N3 - H3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-N(sp3)-H + 4 C2 - C3 - N3 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N(sp3)-H + 4 C2 = C2 - N3 - H3 0.0000 2.5000 0.0000 0000 0000 0000 0000 O 2 C=C-N(sp3)-H + 4 H1 - C3 - N3 - H3 0.1210 -0.6480 0.1990 0000 0000 0000 0000 O 1 H-C-N(sp3)-H + 4 H1 - C2 - N3 - H3 0.0000 3.3000 0.0000 0000 0000 0000 0000 O 2 H-C(sp2)-N(sp3)-H + 4 C3 - N3 - N3 - H3 2.0000 -8.5000 0.8000 0000 0000 0000 0000 O 3 C-N(sp3)-N(sp3)-H + 4 N3 - C3 - N3 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-N(sp3)-H + 4 N3 - N3 - N3 - H3 0.0250 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-N(sp3)-N(sp3)-H + 4 H3 - N3 - N3 - H3 1.8000 -9.6800 0.2100 0000 0000 0000 0000 O 3 H-N(sp3)-N(sp3)-H + 4 C3 - C2 - O3 - H2 0.0000 0.5000 0.0000 0000 O200 0000 0000 O 3 C-C(=O)-O-H + 4 H1 - C2 - O3 - H2 -0.7700 0.8500 0.0000 0000 O200 0000 0000 O 3 H-C(=O)-O-H + 4 O2 = C2 - O3 - H2 -3.2850 5.6000 0.0000 0000 0000 0000 0000 O 3 O=C-O-H + 4 C3 - C3 - C3 - PX 0.2000 0.0000 0.5000 0000 0000 0000 0000 O 3 C-C-C-P + 4 C3 - C3 - PX - C3 -0.1750 0.0000 0.6900 0000 0000 0000 0000 O 3 C-C-P-C + 4 C3 - C3 - PX - C2 -0.1200 -0.2500 0.3000 0000 0000 0000 0000 O 3 C-C-P-C(sp2) + 4 C2 = C2 - PX - C3 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C=C-P-C + 4 C2 - C2 = C2 - PX 0.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 C-C=C-P + 4 C2 = C2 - PX - C2 0.0000 0.2000 0.0000 0000 0000 0000 0000 O 3 C=C-P-C + 4 C2 - C3 - C3 - PX 0.0000 0.0000 0.4000 O200 0000 0000 0000 O 3 C(=O)-C-C-P + 4 C3 - C3 - PX - H1 -0.5200 -0.4000 0.6640 0000 0000 0000 0000 O 3 C-C-P-H + 4 H1 - C3 - C3 - PX 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 3 H-C-C-P + 4 H1 - C3 - PX - C3 0.0500 0.0000 0.4800 0000 0000 0000 0000 O 3 H-C-P-C + 4 H1 - C3 - PX - C2 0.0500 0.0000 0.2000 0000 0000 0000 0000 O 3 H-C-P-C(sp2) + 4 H1 - C2 = C2 - PX 0.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 H-C=C-P + 4 H1 - C3 - PX - H1 0.0000 0.0000 0.4840 0000 0000 0000 0000 O 3 H-C-P-H + 4 C3 - C3 - O3 - PX -0.2000 4.6000 0.4500 0000 0000 0000 0000 O 3 C-C-O-P + 4 C2 = C2 - O3 - PX 0.1000 4.6000 0.0000 0000 0000 0000 0000 O 3 C=C-O-P + 4 H1 - C3 - O3 - PX 0.0000 0.0000 0.5300 0000 0000 0000 0000 O 3 H-C-O-P + 4 H1 - C2 - O3 - PX -0.1000 2.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-P + 4 C3 - O3 - PX - O3 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-O-P-O + 4 C2 - O3 - PX - O3 0.2000 0.0000 -0.3000 0000 0000 0000 0000 O 3 C(sp2)-O-P-O + 4 C2 = C2 - O3 - H2 2.0000 1.7000 -2.0000 0000 0000 0000 0000 O 3 C=C-O-H + 4 H1 - C2 - O3 - H2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-H + 4 C3 - C3 - N2 - H3 0.0000 0.0000 0.0100 0000 0000 0000 0000 O 2 C-C-N(sp2)-H + 4 C3 - C2 - N2 - H3 0.0000 3.8000 0.0000 0000 O200 0000 0000 O 2 C-C(=O)-N(sp2)-H + 4 C2 - C3 - N2 - H3 0.0000 0.0000 0.3000 O200 0000 0000 0000 O 2 C(=O)-C-N(sp2)-H + 4 H1 - C3 - N2 - H3 0.0000 0.0000 0.0800 0000 0000 0000 0000 O 2 H-C-N(sp2)-H + 4 H1 - C2 - N2 - H3 0.0000 4.6000 0.0000 0000 0000 0000 0000 O 2 H-C(sp2)-N(sp2)-H + 4 O2 = C2 - N2 - H3 1.0000 4.1000 0.0000 0000 0000 0000 0000 O 2 O=C-N(sp2)-H + 4 N2 - C2 - N2 - H3 0.0000 1.0000 0.0000 0000 O200 0000 0000 O 3 N(sp2)-C(=O)-N(sp2)-H + 4 N2 - C2 - N2 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp2)-C(sp2)-N(sp2)-H + 4 C3 - C3 - C3 - CR 0.1700 0.2700 0.0930 0000 0000 0000 0000 O 3 C-C-C-C* + 4 C3 - C3 - CR - C3 0.4000 0.0300 0.5000 0000 0000 0000 0000 O 3 C-C-C*-C + 4 C3 - C3 - CR - H1 0.0000 0.2000 0.2000 0000 0000 0000 0000 O 3 C-C-C*-H + 4 H1 - C3 - C3 - CR 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 H-C-C-C* + 4 H1 - C3 - CR - C3 0.0000 0.0000 0.3400 0000 0000 0000 0000 O 3 H-C-C*-C + 4 H1 - C3 - CR - H1 0.0000 0.0000 0.2500 0000 0000 0000 0000 O 3 H-C-C*-H + 4 CR - C3 - C3 - CR 0.2000 0.2700 0.0900 0000 0000 0000 0000 O 3 C*-C-C-C* + 4 C3 - C3 - N2 - CP 0.0000 0.0000 0.6000 0000 0000 0000 0000 O 2 C-C-N(sp2)-C+ + 4 H1 - C3 - N2 - CP 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 H-C-N(sp2)-C+ + 4 C3 - N2 - CP - N2 0.0000 4.5000 0.0000 0000 0000 0000 0000 O 2 C-N(sp2)-C+-N(sp2) + 4 H3 - N2 - CP - N2 0.0000 4.5000 0.0000 0000 0000 0000 0000 O 2 H-N(sp2)-C+-N(sp2) + 4 C3 - C3 - C3 - N5 0.1000 0.4000 0.5000 0000 0000 0000 0000 O 3 C-C-C-N+ + 4 C3 - C3 - N5 - C3 -0.2000 0.7300 0.8000 0000 0000 0000 0000 O 3 C-C-N+-C + 4 C2 - C3 - C3 - N5 0.0000 0.4000 0.5000 O200 0000 0000 0000 O 3 C(=O)-C-C-N+ + 4 C2 - C3 - C3 - N5 0.0000 0.0000 0.1800 0000 0000 0000 0000 O 3 C(sp2)-C-C-N+ + 4 C2 - C3 - N5 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N+-C + 4 C3 - C2 = C2 - N5 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C-C=C-N+ + 4 C3 - C2 - N5 - C2 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 C-C-N+-C(sp2) + 4 N5 - C3 - C2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N+-C-C=C + 4 C2 - C2 = C2 - N5 1.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-N+ + 4 C2 = C2 - N5 - C2 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 C=C-N+-C(sp2) + 4 H1 - C3 - C3 - N5 -0.1500 0.0000 0.1500 0000 0000 0000 0000 O 3 H-C-C-N+ + 4 H1 - C3 - N5 - C3 0.0000 0.0000 0.5200 0000 0000 0000 0000 O 3 H-C-N+-C + 4 H1 - C3 - C2 - N5 0.0000 0.0000 -0.2400 0000 0000 0000 0000 O 3 H-C-C(sp2)-N+ + 4 H1 - C3 - N5 - C2 0.0000 0.0000 -0.2400 0000 0000 0000 0000 O 3 H-C-N+-C(sp2) + 4 H1 - C2 - N5 - C3 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-N+-C + 4 H1 - C2 = C2 - N5 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-N+ + 4 H1 - C2 - N5 - C2 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-N+-C(sp2) + 4 O3 - C3 - C3 - N5 0.0000 -0.6000 0.3000 0000 0000 0000 0000 O 3 O-C-C-N+ + 4 N5 - C3 - C2 = O2 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 N+-C-C=O + 4 N3 - C3 - N5 - C3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 N(sp3)-C-N+-C + 4 N5 - C3 - C2 - N2 0.0000 0.0000 0.1000 0000 0000 O200 0000 O 2 N+-C-C(=O)-N(sp2) + 4 SX - C3 - C3 - N5 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 S-C-C-N+ + 4 C3 - C3 - N5 - H4 0.0000 0.1200 0.1000 0000 0000 0000 0000 O 3 C-C-N+-H + 4 C2 - C3 - N5 - H4 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N+-H + 4 H1 - C3 - N5 - H4 0.0000 0.0000 0.2500 0000 0000 0000 0000 O 3 H-C-N+-H + 4 C3 - C3 - C3 - N4 0.0000 0.0000 0.8000 0000 0000 0000 O2OM O 2 C-C-C-N(=O,O-) + 4 C2 - C2 = C2 - N4 0.0000 8.0000 0.0000 0000 0000 0000 O2OM O 2 C(sp2)-C=C-N(=O,O-) + 4 H1 - C3 - C3 - N4 0.0000 0.0000 0.3000 0000 0000 0000 O2OM O 2 H-C-C-N(=O,O-) + 4 H1 - C2 = C2 - N4 0.0000 8.5000 0.0000 0000 0000 0000 O2OM O 2 H-C=C-N(=O,O-) + 4 C3 - C3 - N4 = O2 0.0000 0.6100 0.0000 0000 0000 OM00 0000 O 2 C-C-N(O-)=O + 4 C2 = C2 - N4 = O2 0.0000 1.3000 0.0000 0000 0000 OM00 0000 O 2 C=C-N(O-)=O + 4 H1 - C3 - N4 = O2 0.0000 0.0000 0.0600 0000 0000 OM00 0000 O 2 H-C-N(O-)=O + 4 H1 - C2 - N4 = O2 0.0000 1.3000 0.0000 0000 0000 OM00 0000 O 2 H-C(sp2)-N(O-)=O + 4 C3 - C3 - N4 - OM 0.0000 0.6100 0.0000 0000 0000 O200 0000 O 2 C-C-N(=O)-O + 4 C2 = C2 - N4 - OM 0.0000 1.3000 0.0000 0000 0000 O200 0000 O 2 C=C-N(=O)-O + 4 H1 - C3 - N4 - OM 0.0000 0.0000 0.0600 0000 0000 O200 0000 O 2 H-C-N(=O)-O + 4 H1 - C2 - N4 - OM 0.0000 1.3000 0.0000 0000 0000 O200 0000 O 2 H-C(sp2)-N(=O)-O + 4 N4 - C2 = C2 - N4 0.0000 10.0000 0.0000 O2OM 0000 0000 O2OM O 2 N(=O,O-)-C=C-N(=O,O-) + 4 N2 = C2 - N2 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N=C-N(sp2)-H + 4 C3 - C3 - C2 - O3 -0.4000 1.0000 0.0000 0000 0000 O200 0000 O 2 C-C-C(=O)-O + 4 H1 - C3 - C2 - O3 0.0000 0.0000 0.2000 0000 0000 O200 0000 O 2 H-C-C(=O)-O + 4 N2 - C3 - C2 - O3 0.0000 0.8000 1.5000 0000 0000 O200 0000 O 2 N(sp2)-C-C(=O)-O + 4 C3 - C3 - N5 - H4 0.0000 0.1200 0.1000 0000 0000 0000 0000 O 2 C-C-N+-H + 4 C2 - C3 - N5 - H4 0.0000 0.0000 0.2000 O200 0000 0000 0000 O 2 C(=O)-C-N+-H + 4 H1 - C3 - N5 - H4 0.0000 0.0000 0.2500 O200 0000 0000 0000 O 2 H-C-N+-H + 4 O2 = C2 - C2 = O2 0.0000 0.1000 0.0000 0000 0000 0000 0000 A 3 O=C-C=O, WCS(CU) + 4 C2 = C2 - C2 - OM 0.0000 3.0000 0.0000 0000 0000 O200 0000 A 2 C=C-C(=O)-O- (fg) + 4 C2 * C2 - SX - C3 0.0000 1.8000 0.0000 C200 C200 0000 0000 A 2 (C=)C*C(=C)-S-C (fg) + 4 C2 * C2 - N4 = O2 0.0000 1.0000 0.0000 C200 C200 OM00 0000 A 2 (C=)C*C(=C)-N+(sp2)=O (fg) + 4 O2 = C2 - C2 - 00 0.0000 0.1000 0.0000 0000 0000 O200 0000 A 3 O=C-C(=O)-X, WCS(CU) + 4 00 - C2 - C2 - 00 0.0000 0.1000 0.0000 0000 O200 O200 0000 A 3 X-C(=O)-C(=O)-X, WCS(CU) + 4 00 - C2 - C2 - 00 0.0000 1.0000 0.0000 0000 0000 0000 0000 M 3 -C(sp2)-C(sp2)-, WCS (CU) + 4 00 * C2 - C2 * 00 0.0000 1.2500 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-C(sp2)* (fg) + 4 00 * C2 - N3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp3)- (fg) + 4 O2 = C2 - N2 - 00 0.0000 4.5000 0.0000 0000 0000 0000 0000 A 3 O=C-N(sp2)- (fg) + 4 00 - C2 - N2 - 00 0.0000 4.5000 0.0000 0000 O200 0000 0000 A 3 -C(=O)-N(sp2-) + 4 00 * C2 - N2 * 00 0.0000 1.2500 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp2)* (fg) + 4 00 - C3 - SX - 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 *C-S* (fg) + 4 00 * C2 - N4 * 00 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N+(sp2) (fg) + 4 00 * C2 = C2 * 00 0.0000 15.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)=C(sp2)* (fg) + 4 00 * C2 - Si - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-Si- + 4 00 * C2 . C3 - Br 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 Br-C.C(sp2)*XX, WCS (CU) + 4 00 * C3 - C3 . Br 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 Br.C-C*XX, WCS (CU) + 4 00 * 00 - C3 . Br 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 2 Br.C-XX*XX, WCS (CU) + 4 00 * C2 . C3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 -C(sp2).C-, WCS (CU) + 4 C3 . C2 - C3 - H1 0.7500 -0.2500 0.0000 0000 0000 0000 0000 A 2 C.C(sp2)-C-H, WCS (CU) + 4 C3 . C2 - C3 - C3 1.5000 -0.5000 0.5000 0000 0000 0000 0000 A 2 C.C(sp2)-C-C, WCS (CU) + 4 C3 . C2 = C2 * 00 0.0000 -0.5000 0.0000 0000 0000 0000 0000 A 2 C.C=C-, WCS (CU) + 4 O2 = C2 - O3 - 00 -1.7000 9.0000 0.0000 0000 0000 0000 0000 A 3 O=C-O- + 4 OM - C2 - C3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 OM-C(sp2)-C-, WCS (CU) + 4 00 - C3 - C3 - 00 0.0000 0.0000 0.3500 0000 0000 0000 0000 A 3 -C(sp3)-C(sp3)- + 4 00 - C2 - C3 - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -C(sp2)-C(sp3)- + 4 00 = C2 - C3 - 00 0.0000 0.0000 -0.2000 0000 0000 0000 0000 A 3 =C(sp2)-C(sp3)- + 4 00 * C2 - C2 * 00 0.0000 1.2500 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-C(sp2)* + 4 00 * C2 = C2 * 00 0.0000 15.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)=C(sp2)* + 4 00 - C2 = O2 - 00 0.0000 15.0000 0.0000 0000 0000 0000 0000 A 2 *C(sp2)=O(sp2)*, WCS (CU) + 4 00 - C2 - O3 - 00 -2.5000 1.4000 0.0000 0000 O200 0000 0000 A 3 -C(=O)-O- + 4 00 * C2 - O3 - 00 0.0000 1.5000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-O- + 4 00 - C3 - O3 - 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 -C(sp3)-O- + 4 N2 = C2 - N2 - 00 0.0000 4.0000 0.0000 0000 0000 0000 0000 A 3 N=C-N- + 4 O2 = C2 - N2 - 00 0.0000 4.5000 0.0000 0000 0000 0000 0000 A 3 -C(=O)-N(sp2)- + 4 00 - C2 - N2 - 00 0.0000 4.5000 0.0000 0000 O200 0000 0000 A 3 -C(=O)-N(sp2)- + 4 00 * C2 - N2 * 00 0.0000 2.5000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp2)* + 4 00 - C2 = N2 - 00 0.0000 10.0000 0.0000 0000 0000 0000 0000 A 3 -C(sp2)=N(sp2)- + 4 00 - C3 - N3 - 00 0.0000 0.0000 0.3500 0000 0000 0000 0000 A 3 -C(sp3)-N(sp3)- + 4 00 - C3 - N2 = 00 0.0000 0.0000 -0.4000 0000 0000 0000 0000 A 3 -C(sp3)-N(sp2)= + 4 00 - C3 - N2 - 00 0.0000 0.0000 0.4000 0000 0000 0000 0000 A 3 -C(sp3)-N(sp2)- + 4 00 * C2 - N3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp3)- + 4 00 - N3 - N3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 -N(sp3)-N(sp3)- + 4 00 * N2 = N2 * 00 0.0000 10.0000 0.0000 0000 0000 0000 0000 A 2 *N=N* + 4 00 * C2 = N4 * 00 0.0000 5.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)=N+(sp2)* + 4 00 * C2 - N4 * 00 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N+(sp2)* + 4 00 - C3 - N4 * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 -C(sp3)-N+(sp2)* + 4 00 - C3 - N5 - 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 -C(sp3)-N+(sp3)- + 4 00 - C3 - PX * 00 0.0000 0.0000 0.3500 0000 0000 0000 0000 A 3 -C(sp3)-P* + 4 00 * C2 - PX * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-P* + 4 00 - O3 - PX * 00 0.0000 0.0000 1.0000 0000 0000 0000 0000 A 3 -O-P* + 4 00 - O3 - Si - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -O-Si- + 4 00 - N3 - Si - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -N(sp3)-Si- + 4 00 - N2 - Si - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -N(sp2)-Si- + 4 00 - Si - Si - 00 0.0000 0.0000 0.1000 0000 0000 0000 0000 A 2 -Si-Si- + 4 00 - C3 - SX * 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 -C(sp3)-S* + 4 00 * C2 - SX * 00 0.0000 0.6000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-S* + 4 00 - O3 - SX * 00 0.0000 0.0000 0.2500 0000 0000 0000 0000 A 3 -O-S* + 4 00 - N3 - SX * 00 0.0000 0.0000 0.2500 0000 0000 0000 0000 A 3 -N(sp3)-S* + 4 00 * N2 - SX * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 -N(sp2)-S* + 4 00 - SX - SX - H1 0.0000 -7.0000 0.0000 0000 0000 0000 0000 A 3 -S-S-H + 4 00 - SX - SX - 00 0.0000 -4.0000 0.0000 0000 0000 0000 0000 A 3 -S-S- + 4 00 * C1 * 00 * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 Any C(sp) torsion + C + C Torsion-Stretch Interactions (TS) Opt. Descriptor + C -------------- ------------ ---- ---------- + C FC Atm1 Atm2 Atm3 Atm4 + C (kcal/mole) +-2 + 8 00 - C3 - C3 - 00 0.0590 0.0000 0.0000 0000 0000 0000 0000 O 1 -C-C- + 8 00 - C2 - C3 - 00 0.1000 0.0000 0.0000 0000 O200 0000 0000 O 2 -C(=O)-C- + 8 CU - C2 - C3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 1 C(sp2)-C(sp2)-C- no tor-str + 8 00 - C2 - C3 - 00 0.2700 0.0000 0.0000 0000 0000 0000 0000 O 1 -C(sp2)-C- + 8 00 - O3 - C3 - 00 0.1000 0.0000 0.0000 0000 0000 0000 0000 O 1 -O-C- + 8 00 - O3 - O3 - 00 0.2200 0.0000 0.0000 0000 0000 0000 0000 O 3 -O-O- + C + C Out of Plane Bending Opt. Descriptor + C --- -- ----- ------- ---- ---------- + C Angle Const. Atm1 Atm2 Atm3 Atm4 +-2 + 5 C2 * O2 * 00 * 00 0.0000 0.8000 0000 0000 0000 0000 O 1 + 5 C2 * 00 * 00 * 00 0.0000 0.0500 0000 0000 0000 0000 O 1 + 5 CP * 00 * 00 * 00 0.0000 0.8000 0000 0000 0000 0000 A 3 C(+), TL, 1403 (84) + 5 N2 * 00 * 00 * 00 0.0000 0.0500 0000 0000 0000 0000 O 1 + C + C Van der Waals Interactions Opt. Descriptor + C --- --- ----- ------------ ---- -- + C Radius Eps Offset Charge Atm1 Lp(not used in MM3) + C (ang) (kcal/mole) (ang) +-6 + C1 2.1127 0.1671 0.0000 0000 O 2 + C2 2.0883 0.0544 0.0000 O200 O 1 + C2 1.9600 0.0560 0.0000 0000 O 1 MM3 (JCC,1164,87) + C3 2.1954 0.1122 0.0000 0000 O 1 + CP 1.9400 0.0560 0.0000 1.0000 0000 O 2 + CR 1.9600 0.0560 0.0000 0000 O 2 + O2 1.8200 0.0590 0.0000 0000 O 1 + O3 1.7477 0.0543 0.0000 0000 O 1 + OM 1.8200 0.0590 0.0000 -1.0000 0000 O 2 + OP 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp2 Oxonium, WCS (CU) + OQ 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp3 Oxonium, WCS (CU) + H1 1.7611 0.0011 0.0000 SX00 O 3 + H1 1.6200 0.0200 -0.0770 0000 O 1 MM3 (JCC,1164,87) + H2 1.6000 0.0160 0.0000 0000 O 1 + H3 1.6000 0.0150 0.0000 N200 O 2 + H3 1.6000 0.0180 0.0000 0000 O 1 + H4 1.6000 0.0340 0.0000 0000 O 2 + N1 1.9300 0.0430 0.0000 0000 O 2 + N2 2.0793 0.0936 0.0000 0000 O 2 + N3 1.9300 0.0430 0.0000 0000 O 1 + N4 1.9300 0.0430 0.0000 1.0000 0000 O 2 + N5 1.9300 0.0430 0.0000 1.0000 0000 O 2 + B2 2.1500 0.0140 0.0000 0000 O 2 + B3 2.1500 0.0140 0.0000 -1.0000 0000 O 2 + SX 2.1500 0.2020 0.0000 0000 O 2 + PX 2.2200 0.1680 0.0000 0000 O 2 + F0 1.8880 0.1792 0.0000 0000 O 2 + Cl 2.0700 0.2400 0.0000 0000 O 2 + Br 2.2200 0.3200 0.0000 0000 O 2 + I0 2.3600 0.4240 0.0000 0000 O 2 + Si 2.2900 0.1400 0.0000 0000 O 2 + Z0 2.0000 0.6300 0.0000 2.0000 0000 A 2 WCS (CU) Barium + PD 1.6338 0.3917 0.0000 1.0000 0000 O 2 + END OF NONBONDED INTERACTIONS + C + C + C + C Special Van der Waals Interactions Opt. Descriptor + C ------- --- --- ----- ------------ ---- ---------- + C Radius Eps Atm1 Atm2 + C (ang) (kcal/mole) +-2 + 6 C3 H1 3.5600 0.0230 0000 0000 O 1 Special C3-H1 part of MM3 + C + C Hydrogen Bond Interactions (function and params from AMBER + C modified for Lp-containing oxygens) + C ----------------------------------------------------------- + C Acceptor Donor C/100 D/100 Atm1 Atm2 Atm3 Atm4 +-2 + 7 H1 O3 90.0000 40.0000 SX00 0000 + 7 H3 OM 72.0000 24.0000 0000 0000 + 7 H3 O3 30.0000 12.5000 0000 0000 + 7 H3 O2 42.5000 10.0000 0000 0000 + 7 H3 F0 75.0000 24.0000 0000 0000 + 7 H2 OM 66.0000 24.0000 0000 0000 + 7 H2 O3 0.0000 0.0000 0000 H2H2 + 7 H2 O3 35.0000 12.5000 0000 0000 + 7 H2 O2 37.5000 10.0000 0000 0000 + 7 H2 F0 75.0000 24.0000 0000 0000 + 7 H4 OM 75.0000 24.0000 0000 0000 + 7 H4 O3 30.0000 10.0000 0000 0000 + 7 H4 O2 46.7500 11.0000 0000 0000 + 7 O2 H2 - O3 180.0000 0.0480 0000 0000 Lp00 + 7 O2 H2 - O3 180.0000 0.0480 C200 0000 0000 + 7 O2 H2 - O3 180.0000 0.0480 0000 0000 0000 + 7 N2 H2 - O3 180.0000 0.0480 0000 0000 Lp00 + 7 N2 H2 - O3 180.0000 0.0480 C200 0000 0000 + 7 N2 H2 - O3 180.0000 0.0480 0000 0000 0000 + 7 O3 H2 - O3 180.0000 0.0480 Lp00 0000 0000 + 7 O3 H2 - O3 180.0000 0.0480 0000 0000 0000 + 7 O2 H3 - N3 180.0000 0.0400 0000 0000 Lp00 + 7 O2 H3 - N3 180.0000 0.0400 0000 0000 0000 + 7 O2 H3 - N2 180.0000 0.0600 C200 0000 C200 + 7 O2 H3 - N2 180.0000 0.0600 C200 0000 0000 + 7 O2 H3 - N3 180.0000 0.0600 0000 0000 0000 + 7 O3 H3 - N3 180.0000 0.0450 Lp00 0000 Lp00 + 7 O3 H3 - N3 180.0000 0.0450 Lp00 0000 0000 + 7 O3 H3 - N3 180.0000 0.0450 0000 0000 0000 + 7 O3 H3 - N2 180.0000 0.0550 Lp00 0000 C200 + 7 O3 H3 - N2 180.0000 0.0550 0000 0000 0000 + 7 C2 = O2 H2 120.0000 0.0100 0000 0000 0000 + 7 C2 = O2 H3 120.0000 0.0100 0000 0000 0000 + 7 00 - O3 H2 109.4000 0.0100 0000 Lp00 0000 + 7 00 - O3 H3 109.4000 0.0100 0000 0000 0000 + 7 00 - C2 = O2 H2 0.0000 2.0000 0.0000 0000 0000 0000 0000 + 7 00 - C2 = O2 H3 0.0000 2.0000 0.0000 0000 0000 0000 0000 + C + C + C Special Substructures + C ------- ------------- +-3 + C Benzenoid + 9 C2*C2*AA*AA*AA*AA*1 +-2 + 1 1 2 1.3887 6.5600 + 1 1 H1 1.1010 5.1600 -0.6000 + 1 1 C3 1.4990 6.3000 -0.9000 + 1 1 C2 1.4575 5.4177 0.0000 0000 C2C2 + 1 1 N2 1.3780 6.3200 -0.6300 + 2 1 2 3 121.7000 0.7600 + 2 1 2 C2 121.7000 0.7600 + 2 1 2 C3 122.3000 0.4700 + 2 1 2 H1 120.0000 0.4900 0000 0000 0000 + 2 1 2 N2 123.0000 0.6000 + 2 1 C3 C3 110.6000 0.5400 + 2 1 C3 H1 109.5000 0.5500 0000 0000 0000 + 2 1 C3 H1 109.3100 0.5500 0000 H100 0000 + 2 1 C3 H1 110.4000 0.5500 0000 H1H1 0000 + 2 1 C2 H1 120.0000 0.4900 0000 0000 0000 + 2 1 C2 H1 120.5000 0.4900 0000 H100 0000 + 2 1 C3 O3 107.0000 0.7000 + 2 1 N2 C3 102.5000 0.5980 0000 0000 0000 + 2 1 N2 C3 103.0000 0.5980 0000 H100 0000 + 2 1 N2 H3 109.0000 0.5870 0000 0000 0000 + 2 1 N2 H3 108.5000 0.5870 0000 H100 0000 + 4 00 2 3 00 0.0000 36.8000 0.0000 + 4 1 2 N2 00 0.0000 3.5000 0.0000 + 4 1 2 C3 C2 0.3000 -0.6500 0.5000 + 4 1 2 C2 C2 0.0000 1.6000 0.0000 + 4 1 2 C2 H1 0.0000 1.6000 0.0000 + 4 1 2 C2 C2 0.0000 1.4500 0.0000 0000 C200 C200 0000 + 4 1 2 N2 H3 0.0000 1.7000 0.0000 + 4 1 2 N2 C2 0.0000 1.7000 0.0000 + 4 1 2 N2 C3 -1.6500 3.2000 0.0000 + 4 1 2 N2 O3 0.0000 0.0000 0.0000 + 4 1 2 C3 H1 0.0000 0.0000 -0.0900 + 4 1 2 C3 C3 -0.8000 -0.1000 -0.5500 + 4 C3 C3 C3 1 0.2250 0.4100 0.4360 + 4 H1 C3 C3 1 0.0000 0.0000 0.5000 + 4 C3 O3 C3 1 0.0000 0.0000 0.4030 + 4 H1 C3 N2 1 0.0000 0.0000 0.5800 + 4 1 C3 C3 C2 0.8000 0.8000 2.5600 +-3 + C Cyclopropane + 9 C3-C3-00-1 +-2 + 6 1 00 1.9400 0.0450 + 1 1 C3 1.5140 5.0000 -0.1500 + 1 1 C2 1.4670 4.4000 0.1500 + 1 1 C2 1.4470 4.4000 -0.3000 0000 O200 0000 + 1 1 H1 1.0860 5.1300 0.0000 + 1 1 Si 1.8410 3.5000 0.8900 + 1 1 2 1.5030 5.0000 0.0000 + 2 2 1 3 55.0000 0.4500 + 2 1 2 3 60.0000 0.4500 0000 H100 0000 + 2 1 2 3 60.0000 0.4500 0000 H1H1 0000 + 2 1 2 C3 112.0000 0.7700 0000 H100 0000 + 2 1 2 C3 115.0000 0.7700 0000 0000 0000 + 2 1 2 C2 121.2000 0.6000 + 2 1 2 H1 114.2000 0.6000 0000 H100 0000 + 2 1 2 H1 119.5000 0.6000 0000 0000 0000 + 2 1 2 Si 117.0000 0.5300 + 2 1 C3 C3 112.4000 0.3500 + 2 1 C3 C2 112.4000 0.4500 + 2 1 C3 H1 109.4100 0.5900 + 2 1 C2 H1 118.2000 0.3600 + 2 1 C2 O2 112.5000 0.4600 + 2 1 C3 N3 109.5000 0.6000 + 2 1 Si C3 110.2000 0.5300 + 2 1 Si H1 110.2000 0.4600 + 2 C3 1 C3 120.0000 0.6700 + 2 C2 1 C2 120.0000 0.4500 + 2 C3 1 H1 117.1000 0.6000 + 2 C2 1 H1 123.5000 0.3600 + 2 H1 1 H1 116.5000 0.2000 + 2 H1 1 Si 124.5000 0.2400 + 4 1 C3 C3 C3 0.2000 -0.2000 0.6000 + 4 C3 C3 1 C3 0.0000 0.0000 0.3000 + 4 1 C3 C2 C3 0.4000 0.0300 0.5000 + 4 1 C2 C2 C3 0.0000 15.0000 0.0000 + 4 1 C3 C2 C2 -0.4400 0.2400 0.0600 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 + 4 C2 C2 1 C2 0.1000 0.0000 0.5000 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 0000 0000 0000 O200 + 4 C3 C3 1 H1 0.0000 0.0000 0.1700 + 4 1 C3 C3 H1 0.0000 0.0000 0.1670 + 4 H1 C3 1 C3 0.0000 0.0000 0.6900 + 4 C2 C3 1 H1 0.0000 0.0000 0.2670 + 4 1 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C2 C2 1 H1 -0.3000 1.6000 -0.5000 + 4 1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 H1 C2 1 C2 0.0000 0.0000 0.6000 + 4 H1 C3 1 H1 0.0000 0.0000 0.2700 + 4 H1 C2 1 H1 0.0000 0.0000 0.5200 + 4 O2 C2 1 H1 -0.1670 0.0000 -0.1000 + 4 1 C3 N3 C2 0.0000 0.0000 0.5000 + 4 1 C2 N3 C3 0.0000 2.0000 0.0000 + 4 N3 C2 1 C2 0.0000 0.0000 0.5000 + 4 N3 C3 1 H1 0.0000 0.0000 0.5000 + 4 C3 Si 1 H1 0.0000 0.0000 0.4000 + 4 1 Si C3 H1 0.0000 0.0000 0.3000 + 4 H1 Si 1 H1 0.0000 0.0000 0.3000 + 4 1 2 C3 C3 0.0000 0.0000 0.2500 + 4 C3 1 2 C3 0.2000 0.2700 0.0930 + 4 C3 1 2 C2 0.2000 0.3000 0.1000 + 4 1 2 C3 C2 0.3000 0.0000 0.4500 + 4 1 2 C2 C2 -0.4400 0.2400 0.0600 + 4 C2 1 2 C2 0.2000 0.2700 0.0930 + 4 C3 1 2 C2 0.2000 0.2000 0.0000 0000 0000 0000 O200 + 4 C3 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C3 H1 0.0000 0.0000 0.3500 + 4 C2 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C2 H1 0.0000 0.0000 0.0100 + 4 H1 1 2 C2 0.0000 0.0000 0.1200 0000 0000 0000 O200 + 4 H1 1 2 H1 0.0000 0.0000 0.1370 + 4 1 2 C2 O2 -0.3000 1.2000 -0.3500 + 4 1 2 C3 N3 0.3000 0.0000 0.5000 + 4 1 2 C2 N3 0.0000 0.0000 0.1000 + 4 1 2 Si C3 0.0000 0.0000 0.5000 + 4 C3 1 2 Si 0.2200 0.2700 0.0930 + 4 1 2 Si H1 0.0000 0.0000 1.5050 + 4 H1 1 2 Si 0.0000 0.0000 0.1200 + 4 C3 1 2 3 0.2000 0.0000 0.0930 + 4 C2 1 2 3 0.1700 0.2700 0.0930 + 4 1 2 3 C2 0.2000 0.2000 0.0000 0000 0000 0000 O200 + 4 H1 1 2 3 0.0000 0.0000 0.1670 + 4 Si 1 2 3 0.2200 0.2700 0.0930 + 4 1 C3 N3 H3 0.0000 0.0000 0.5000 + 4 1 C2 N3 H3 0.0000 0.2000 0.0000 +-3 + C Oxirane + 9 O3-C3-C3-1 +-2 + 2 1 2 3 60.0000 0.4500 + 2 2 1 3 60.0000 0.4500 + 2 1 2 H1 114.2000 0.6000 0000 H100 0000 + 2 1 2 H1 119.5000 0.6000 0000 0000 0000 +-3 + C Cyclopropene + 9 C3-C2=C2-1 +-2 + 6 1 00 1.9400 0.0450 + 1 1 2 1.4970 4.4000 -0.3000 + 1 2 3 1.3030 9.6000 + 1 1 C3 1.5140 5.0000 -0.1500 + 1 1 C2 1.4670 4.4000 0.1500 + 1 1 C2 1.4470 4.4000 -0.3000 0000 O200 0000 + 1 1 H1 1.0860 5.1300 0.0000 + 1 1 Si 1.8410 3.5000 0.8900 + 1 2 C3 1.4970 4.4000 -0.3000 + 1 2 C2 1.3360 9.6000 + 1 2 H1 1.0720 4.6000 + 2 1 2 3 80.0000 0.5500 + 2 3 1 2 53.0000 0.4500 + 2 2 1 H1 119.7000 0.3600 0000 H100 0000 + 2 2 1 H1 124.5000 0.3600 0000 0000 0000 + 2 1 2 H1 146.0000 0.3600 + 2 1 2 C3 117.2000 0.4500 + 2 1 2 C2 137.0000 0.5500 + 2 1 C3 C3 112.4000 0.3500 + 2 1 C3 C2 112.4000 0.4500 + 2 1 C3 H1 109.4100 0.5900 + 2 1 C2 H1 118.2000 0.3600 + 2 1 C2 O2 112.5000 0.4600 + 2 1 C3 N3 109.5000 0.6000 + 2 1 Si C3 110.2000 0.5300 + 2 1 Si H1 110.2000 0.4600 + 2 C3 1 C3 120.0000 0.6700 + 2 C2 1 C2 120.0000 0.4500 + 2 C3 1 H1 117.1000 0.6000 + 2 C2 1 H1 123.5000 0.3600 + 2 H1 1 H1 116.5000 0.2000 + 2 H1 1 Si 124.5000 0.2400 + 4 1 C3 C3 C3 0.2000 -0.2000 0.6000 + 4 C3 C3 1 C3 0.0000 0.0000 0.3000 + 4 1 C3 C2 C3 0.4000 0.0300 0.5000 + 4 1 C2 C2 C3 0.0000 15.0000 0.0000 + 4 1 C3 C2 C2 -0.4400 0.2400 0.0600 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 + 4 C2 C2 1 C2 0.1000 0.0000 0.5000 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 0000 0000 0000 O200 + 4 C3 C3 1 H1 0.0000 0.0000 0.1700 + 4 1 C3 C3 H1 0.0000 0.0000 0.1670 + 4 H1 C3 1 C3 0.0000 0.0000 0.6900 + 4 C2 C3 1 H1 0.0000 0.0000 0.2670 + 4 1 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C2 C2 1 H1 -0.3000 1.6000 -0.5000 + 4 1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 H1 C2 1 C2 0.0000 0.0000 0.6000 + 4 H1 C3 1 H1 0.0000 0.0000 0.2700 + 4 H1 C2 1 H1 0.0000 0.0000 0.5200 + 4 O2 C2 1 H1 -0.1670 0.0000 -0.1000 + 4 1 C3 N3 C2 0.0000 0.0000 0.5000 + 4 1 C2 N3 C3 0.0000 2.0000 0.0000 + 4 N3 C2 1 C2 0.0000 0.0000 0.5000 + 4 N3 C3 1 H1 0.0000 0.0000 0.5000 + 4 C3 Si 1 H1 0.0000 0.0000 0.4000 + 4 1 Si C3 H1 0.0000 0.0000 0.3000 + 4 H1 Si 1 H1 0.0000 0.0000 0.3000 + 4 1 C3 N3 H3 0.0000 0.0000 0.5000 + 4 1 C2 N3 H3 0.0000 0.2000 0.0000 +-3 + C Cyclopropylsilane + 9 C3-C3-Si-1 +-2 + 6 1 00 1.9400 0.0450 + 1 1 C3 1.5140 5.0000 -0.1500 + 1 1 C2 1.4670 4.4000 0.1500 + 1 1 C2 1.4470 4.4000 -0.3000 0000 O200 0000 + 1 1 H1 1.0860 5.1300 0.0000 + 1 1 Si 1.8410 3.5000 0.8900 + 1 1 2 1.5030 5.0000 + 1 2 3 1.8250 6.3000 0.8900 + 2 1 2 3 65.5000 0.7000 + 2 1 3 2 50.2000 0.1250 + 2 1 2 C3 112.0000 0.7700 0000 H100 0000 + 2 1 2 C3 110.5000 0.7700 0000 0000 0000 + 2 1 2 C2 118.2000 0.6000 + 2 1 2 H1 114.2000 0.6000 0000 H100 0000 + 2 1 2 H1 116.5000 0.6000 0000 0000 0000 + 2 1 2 Si 117.0000 0.5300 + 2 1 C3 C3 112.4000 0.3500 + 2 1 C3 C2 112.4000 0.4500 + 2 1 C3 H1 109.4100 0.5900 + 2 1 C2 H1 118.2000 0.3600 + 2 1 C2 O2 112.5000 0.4600 + 2 1 C3 N3 109.5000 0.6000 + 2 1 Si C3 110.2000 0.5300 + 2 1 Si H1 110.2000 0.4600 + 2 C3 1 C3 120.0000 0.6700 + 2 C2 1 C2 120.0000 0.4500 + 2 C3 1 H1 117.1000 0.6000 + 2 C2 1 H1 123.5000 0.3600 + 2 H1 1 H1 116.5000 0.2000 + 2 H1 1 Si 124.5000 0.2400 + 4 1 C3 C3 C3 0.2000 -0.2000 0.6000 + 4 C3 C3 1 C3 0.0000 0.0000 0.3000 + 4 1 C3 C2 C3 0.4000 0.0300 0.5000 + 4 1 C2 C2 C3 0.0000 15.0000 0.0000 + 4 1 C3 C2 C2 -0.4400 0.2400 0.0600 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 + 4 C2 C2 1 C2 0.1000 0.0000 0.5000 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 0000 0000 0000 O200 + 4 C3 C3 1 H1 0.0000 0.0000 0.1700 + 4 1 C3 C3 H1 0.0000 0.0000 0.1670 + 4 H1 C3 1 C3 0.0000 0.0000 0.6900 + 4 C2 C3 1 H1 0.0000 0.0000 0.2670 + 4 1 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C2 C2 1 H1 -0.3000 1.6000 -0.5000 + 4 1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 H1 C2 1 C2 0.0000 0.0000 0.6000 + 4 H1 C3 1 H1 0.0000 0.0000 0.2700 + 4 H1 C2 1 H1 0.0000 0.0000 0.5200 + 4 O2 C2 1 H1 -0.1670 0.0000 -0.1000 + 4 1 C3 N3 C2 0.0000 0.0000 0.5000 + 4 1 C2 N3 C3 0.0000 2.0000 0.0000 + 4 N3 C2 1 C2 0.0000 0.0000 0.5000 + 4 N3 C3 1 H1 0.0000 0.0000 0.5000 + 4 C3 Si 1 H1 0.0000 0.0000 0.4000 + 4 1 Si C3 H1 0.0000 0.0000 0.3000 + 4 H1 Si 1 H1 0.0000 0.0000 0.3000 + 4 1 2 C3 C3 0.0000 0.0000 0.2500 + 4 C3 1 2 C3 0.2000 0.2700 0.9300 + 4 C3 1 2 C2 0.2000 0.3000 0.1000 + 4 1 2 C3 C2 0.3000 0.0000 0.4500 + 4 1 2 C2 C2 -0.4400 0.2400 0.0600 + 4 C2 1 2 C2 0.2000 0.2700 0.0930 + 4 C3 1 2 C2 0.2000 0.2000 0.0000 0000 0000 0000 O200 + 4 C3 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C3 H1 0.0000 0.0000 0.3500 + 4 C2 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C2 H1 0.0000 0.0000 0.0100 + 4 H1 1 2 C2 0.0000 0.0000 0.1200 0000 0000 0000 O200 + 4 H1 1 2 H1 0.0000 0.0000 0.1370 + 4 1 2 C2 O2 -0.3000 1.2000 -0.3500 + 4 1 2 C3 N3 0.3000 0.0000 0.5000 + 4 1 2 C2 N3 0.0000 0.0000 0.1000 + 4 1 2 Si C3 0.0000 0.0000 0.5000 + 4 C3 1 2 Si 0.2200 0.2700 0.0930 + 4 1 2 Si H1 0.0000 0.0000 1.5050 + 4 H1 1 2 Si 0.0000 0.0000 0.1200 + 4 1 C3 N3 H3 0.0000 0.0000 0.5000 + 4 1 C2 N3 H3 0.0000 0.2000 0.0000 +-3 + C Cyclobutane + 9 C3-C3*00*00-1 +-2 + 6 1 00 2.0400 0.0270 + 1 1 2 1.5371 4.4900 + 1 1 C3 1.5247 4.4900 + 1 1 C2 1.4990 6.3000 + 1 1 H1 1.1120 4.7400 + 1 1 Si 1.8790 1.3000 -0.8500 + 2 2 1 4 109.5000 0.2180 0000 0000 0000 + 2 2 1 4 110.3000 0.2180 0000 H100 0000 + 2 2 1 4 110.6000 0.1920 0000 H1H1 0000 + 2 1 2 H1 110.8000 0.5900 0000 0000 0000 + 2 1 2 H1 110.0100 0.5900 0000 H100 0000 + 2 1 2 C3 113.7000 0.6700 0000 0000 0000 + 2 1 C3 C3 109.5000 0.6700 0000 0000 0000 + 2 1 C3 C3 109.9000 0.6700 0000 H100 0000 + 2 1 C3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 C3 109.5000 0.6700 0000 0000 0000 + 2 C3 1 C3 109.9000 0.6700 0000 H100 0000 + 2 C3 1 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 H1 110.1000 0.5900 0000 0000 0000 + 2 C3 1 H1 109.3100 0.5900 0000 H100 0000 + 2 C3 1 H1 110.7000 0.5900 0000 H1H1 0000 + 2 1 C3 H1 110.1000 0.5900 0000 0000 0000 + 2 1 C3 H1 109.3100 0.5900 0000 H100 0000 + 2 1 C3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 C2 1 H1 109.4900 0.5400 O200 0000 0000 + 2 H1 1 H1 107.6000 0.5500 0000 0000 0000 + 2 H1 1 H1 107.8000 0.5500 0000 H100 0000 + 2 H1 1 H1 109.4700 0.5500 0000 H1H1 0000 + 2 C3 1 O3 109.3000 0.7700 0000 0000 0000 + 2 C3 1 O3 107.6000 0.7700 0000 H100 0000 + 2 C3 1 O3 108.4000 0.7700 0000 H1H1 0000 + 2 H1 1 O3 108.7000 0.4500 + 2 1 C2 O2 123.5000 0.8500 + 2 H1 1 N3 109.3000 0.8200 + 2 H1 1 N2 111.0000 0.7600 + 2 1 Si C3 109.5000 0.5300 + 2 1 Si H1 109.3000 0.4500 0000 0000 0000 + 2 1 Si H1 107.0000 0.4500 0000 H100 0000 + 2 1 Si H1 111.0000 0.4500 0000 H1H1 0000 + 2 1 Si H1 110.0000 0.6800 + 3 2 1 4 0.0500 + 4 1 C3 C3 C3 0.1850 0.1700 0.4950 + 4 C3 C3 1 H1 0.0000 0.0000 0.2800 + 4 1 C3 C3 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 C3 0.0000 0.0000 0.2800 + 4 H1 C3 1 H1 0.0000 0.0000 0.2380 + 4 H1 C3 1 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 H1 -0.1540 0.0440 -0.0860 + 4 C3 N3 1 C3 0.9580 -0.1550 0.7660 + 4 C2 N2 1 H1 0.0000 0.0000 0.0100 O200 0000 0000 0000 + 4 H1 C2 N2 1 1.1000 3.8000 0.0000 0000 O200 0000 0000 + 4 O2 C2 N2 1 -0.5000 4.0000 0.0000 + 4 C3 Si 1 H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si 1 0.0000 0.0000 0.3300 + 4 H1 Si 1 H1 0.0000 0.0000 0.2760 + 4 H3 N3 1 H1 0.1210 -0.6480 0.1990 + 4 C3 C3 1 2 0.1850 0.1700 0.4950 + 4 C3 1 2 C3 0.1850 0.1700 0.4950 + 4 C3 1 2 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 2 0.0000 0.0000 0.2800 + 4 C2 1 2 H1 0.0000 0.0000 0.1800 + 4 H1 1 2 H1 0.0000 0.0000 0.2380 + 4 C3 1 2 O3 0.0000 0.0000 0.1500 + 4 H1 1 2 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 2 -0.4570 1.1060 -0.1600 + 4 C3 N3 1 2 0.9580 -0.1550 0.7660 + 4 C3 1 2 N3 -0.3020 0.6960 0.4990 + 4 H1 1 2 N3 0.0000 0.0000 0.3740 + 4 C3 Si 1 2 0.0000 0.0000 0.3000 + 4 H1 Si 1 2 0.0000 0.0000 0.2100 + 4 H1 1 2 Si 0.0000 0.0000 0.6000 + 4 H3 N3 1 2 0.0730 -0.4220 0.3270 + 4 C3 1 2 3 0.1850 0.1700 0.4950 + 4 H1 1 2 3 0.0000 0.0000 0.2800 + 4 N3 1 2 3 -0.3020 0.6960 0.4990 + 4 Si 1 2 3 0.0000 0.0000 0.6500 + 4 4 1 2 3 0.0000 0.0000 2.3000 +-3 + C Cyclobutylsilane + 9 C3-C3-C3-Si-1 +-2 + 6 1 00 2.0400 0.0270 + 1 1 2 1.5371 4.4900 + 1 1 C3 1.5247 4.4900 + 1 1 C2 1.4990 6.3000 + 1 1 H1 1.1120 4.7400 + 1 1 Si 1.8790 1.3000 -0.8500 + 1 3 4 1.8880 3.0000 -0.3000 + 2 1 2 3 109.5000 0.1920 0000 0000 0000 + 2 1 2 3 110.3000 0.1920 0000 H100 0000 + 2 1 2 3 110.6000 0.1920 0000 H1H1 0000 + 2 2 3 4 109.0000 0.1050 + 2 2 3 4 111.5000 0.1050 0000 H100 0000 + 2 2 3 4 111.5000 0.1050 0000 H1H1 0000 + 2 3 4 1 109.5000 0.1750 0000 0000 0000 + 2 3 4 1 110.4000 0.1750 0000 H100 0000 + 2 3 4 1 109.2000 0.1750 0000 H1H1 0000 + 2 1 C3 C3 109.5000 0.6700 0000 0000 0000 + 2 1 C3 C3 109.9000 0.6700 0000 H100 0000 + 2 1 C3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 C3 109.5000 0.6700 0000 0000 0000 + 2 C3 1 C3 109.9000 0.6700 0000 H100 0000 + 2 C3 1 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 H1 110.1000 0.5900 0000 0000 0000 + 2 C3 1 H1 109.3100 0.5900 0000 H100 0000 + 2 C3 1 H1 110.7000 0.5900 0000 H1H1 0000 + 2 1 C3 H1 110.1000 0.5900 0000 0000 0000 + 2 1 C3 H1 109.3100 0.5900 0000 H100 0000 + 2 1 C3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 C2 1 H1 109.4900 0.5400 O200 0000 0000 + 2 H1 1 H1 107.6000 0.5500 0000 0000 0000 + 2 H1 1 H1 107.8000 0.5500 0000 H100 0000 + 2 H1 1 H1 109.4700 0.5500 0000 H1H1 0000 + 2 C3 1 O3 109.3000 0.7700 0000 0000 0000 + 2 C3 1 O3 107.6000 0.7700 0000 H100 0000 + 2 C3 1 O3 108.4000 0.7700 0000 H1H1 0000 + 2 H1 1 O3 108.7000 0.4500 + 2 1 C2 O2 123.5000 0.8500 + 2 H1 1 N3 109.3000 0.8200 + 2 H1 1 N2 111.0000 0.7600 + 2 1 Si C3 109.5000 0.5300 + 2 1 Si H1 109.3000 0.4500 0000 0000 0000 + 2 1 Si H1 107.0000 0.4500 0000 H100 0000 + 2 1 Si H1 111.0000 0.4500 0000 H1H1 0000 + 2 1 Si H1 110.0000 0.6800 + 3 1 2 3 0.0500 + 4 1 2 3 4 0.0000 0.0000 1.3000 + 4 2 3 4 1 0.0000 0.0000 0.9500 + 4 2 3 4 C3 0.0000 0.0000 0.3000 + 4 2 3 4 H1 0.0000 0.0000 0.2100 + 4 H1 2 3 4 0.0000 0.0000 0.6000 + 4 3 4 1 H1 0.0000 0.0000 0.1950 + 4 H1 3 4 H1 0.0000 0.0000 0.2760 + 4 H1 3 4 C3 0.0000 0.0000 0.3000 + 4 3 4 C3 H1 0.0000 0.0000 0.3300 + 4 1 C3 C3 C3 0.1850 0.1700 0.4950 + 4 C3 C3 1 H1 0.0000 0.0000 0.2800 + 4 1 C3 C3 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 C3 0.0000 0.0000 0.2800 + 4 H1 C3 1 H1 0.0000 0.0000 0.2380 + 4 H1 C3 1 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 H1 -0.1540 0.0440 -0.0860 + 4 C3 N3 1 C3 0.9580 -0.1550 0.7660 + 4 C2 N2 1 H1 0.0000 0.0000 0.0100 O200 0000 0000 0000 + 4 H1 C2 N2 1 1.1000 3.8000 0.0000 0000 O200 0000 0000 + 4 O2 C2 N2 1 -0.5000 4.0000 0.0000 + 4 C3 Si 1 H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si 1 0.0000 0.0000 0.3300 + 4 H1 Si 1 H1 0.0000 0.0000 0.2760 + 4 H3 N3 1 H1 0.1210 -0.6480 0.1990 + 4 C3 C3 1 2 0.1850 0.1700 0.4950 + 4 C3 1 2 C3 0.1850 0.1700 0.4950 + 4 C3 1 2 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 2 0.0000 0.0000 0.2800 + 4 C2 1 2 H1 0.0000 0.0000 0.1800 + 4 H1 1 2 H1 0.0000 0.0000 0.2380 + 4 C3 1 2 O3 0.0000 0.0000 0.1500 + 4 H1 1 2 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 2 -0.4570 1.1060 -0.1600 + 4 C3 N3 1 2 0.9580 -0.1550 0.7660 + 4 C3 1 2 N3 -0.3020 0.6960 0.4990 + 4 H1 1 2 N3 0.0000 0.0000 0.3740 + 4 C3 Si 1 2 0.0000 0.0000 0.3000 + 4 H1 Si 1 2 0.0000 0.0000 0.2100 + 4 H1 1 2 Si 0.0000 0.0000 0.6000 + 4 H3 N3 1 2 0.0730 -0.4220 0.3270 + 4 C3 1 2 3 0.1850 0.1700 0.4950 + 4 H1 1 2 3 0.0000 0.0000 0.2800 + 4 N3 1 2 3 -0.3020 0.6960 0.4990 + 4 Si 1 2 3 0.0000 0.0000 0.6500 +-3 + C Cyclobutene + 9 C2=C2-C3-00-1 +-2 + 6 1 00 2.0400 0.0270 + 1 1 2 1.3380 7.5000 + 1 2 3 1.5190 6.3000 0.6000 + 1 1 C3 1.4990 6.3000 0.9000 + 1 1 C2 1.3330 7.5000 + 1 1 C2 1.3510 9.6000 0.5000 0000 O200 0000 + 1 1 H1 1.1010 5.1500 -0.6000 + 1 1 O3 1.3550 6.0000 0.0010 + 1 3 C3 1.5247 4.4900 + 1 3 C2 1.4990 6.3000 + 1 3 H1 1.1120 4.7400 + 1 3 Si 1.8790 1.3000 -0.8500 + 2 1 2 3 124.0000 0.1400 0000 0000 0000 + 2 1 2 3 123.0000 0.1400 0000 H100 0000 + 2 2 3 4 114.0000 0.2300 + 2 1 2 C3 122.3000 0.4700 + 2 1 2 C2 127.2000 0.7600 + 2 1 2 H1 120.7000 0.4900 0000 0000 0000 + 2 1 2 H1 120.5000 0.4900 0000 H100 0000 + 2 3 2 C3 115.2000 0.5400 + 2 3 2 C2 127.8000 0.7600 + 2 3 2 H1 118.2000 0.4900 + 2 4 3 H1 110.0100 0.4900 + 2 2 3 H1 110.5100 0.4900 0000 0000 0000 + 2 2 3 H1 109.8100 0.4900 0000 H100 0000 + 2 2 3 H1 110.9000 0.4900 0000 H1H1 0000 + 2 1 C3 C3 110.6000 0.5400 + 2 1 C2 C2 121.0000 0.7600 + 2 1 C3 H1 109.5000 0.4900 0000 0000 0000 + 2 1 C3 H1 109.3100 0.4900 0000 H100 0000 + 2 1 C3 H1 110.4000 0.4900 0000 H1H1 0000 + 2 1 C2 H1 120.0000 0.4900 0000 0000 0000 + 2 1 C2 H1 120.5000 0.4900 0000 H100 0000 + 3 1 2 3 0.0500 + 2 3 C3 C3 109.5000 0.6700 0000 0000 0000 + 2 3 C3 C3 109.9000 0.6700 0000 H100 0000 + 2 3 C3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 3 C3 109.5000 0.6700 0000 0000 0000 + 2 C3 3 C3 109.9000 0.6700 0000 H100 0000 + 2 C3 3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 3 H1 110.1000 0.5900 0000 0000 0000 + 2 C3 3 H1 109.3100 0.5900 0000 H100 0000 + 2 C3 3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 3 C3 H1 110.1000 0.5900 0000 0000 0000 + 2 3 C3 H1 109.3100 0.5900 0000 H100 0000 + 2 3 C3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 C2 3 H1 109.4900 0.5400 O200 0000 0000 + 2 H1 3 H1 107.6000 0.5500 0000 0000 0000 + 2 H1 3 H1 107.8000 0.5500 0000 H100 0000 + 2 H1 3 H1 109.4700 0.5500 0000 H1H1 0000 + 2 C3 3 O3 109.3000 0.7700 0000 0000 0000 + 2 C3 3 O3 107.6000 0.7700 0000 H100 0000 + 2 C3 3 O3 108.4000 0.7700 0000 H1H1 0000 + 2 H1 3 O3 108.7000 0.4500 + 2 3 C2 O2 123.5000 0.8500 + 2 H1 3 N3 109.3000 0.8200 + 2 H1 3 N2 111.0000 0.7600 + 2 3 Si C3 109.5000 0.5300 + 2 3 Si H1 109.3000 0.4500 0000 0000 0000 + 2 3 Si H1 107.0000 0.4500 0000 H100 0000 + 2 3 Si H1 111.0000 0.4500 0000 H1H1 0000 + 2 3 Si H1 110.0000 0.6800 + 4 3 4 1 2 0.0000 0.0000 -0.7000 + 4 4 1 2 3 -0.4800 8.0000 0.0000 + 4 2 3 4 1 0.0000 0.0000 0.2000 + 4 H1 1 2 3 0.0000 10.0000 0.2000 + 4 C3 1 2 3 -0.3000 10.0000 0.0000 + 4 C2 1 2 3 -0.6100 7.0000 0.0000 + 4 1 2 3 H1 0.0000 0.0000 -0.0900 + 4 4 3 2 H1 0.0000 0.0000 0.0100 + 4 4 3 2 C2 -0.8000 -0.1000 -0.5500 + 4 4 3 2 C3 0.0600 0.0300 1.2500 + 4 H1 4 3 2 0.0000 0.0000 0.4200 + 4 1 2 C2 H1 0.2500 9.0000 -0.5500 + 4 1 2 C3 H1 0.0000 0.0000 -0.0900 + 4 1 2 C2 C2 -0.6700 7.0000 0.0000 + 4 1 2 C3 C3 0.1850 0.1700 0.4950 + 4 H1 1 2 H1 0.0000 11.5000 0.0000 + 4 C2 1 2 H1 0.2500 9.0000 -0.5500 + 4 C3 1 2 H1 0.0000 10.0000 0.0000 + 4 C2 1 2 C2 -0.6700 7.0000 0.0000 + 4 C3 1 2 C3 -0.3000 8.0000 0.0000 + 4 H1 3 2 H1 0.0000 0.0000 0.5800 + 4 H1 3 2 C2 0.0000 0.0000 -0.0900 + 4 H1 3 2 C3 0.8000 0.0000 0.5400 + 4 H1 C2 2 3 0.0000 10.0000 0.0000 + 4 H1 C3 2 3 0.0000 0.0000 0.5400 + 4 1 C2 C2 H1 0.2500 9.0000 -0.5500 + 4 1 C3 C3 H1 0.0000 0.0000 0.2800 + 4 1 C3 C3 C3 0.1850 0.1700 0.4950 + 4 1 C2 C2 C2 -0.6700 7.0000 0.0000 + 4 C3 C3 1 H1 0.0000 0.0000 0.2800 + 4 3 C3 C3 C3 0.1850 0.1700 0.4950 + 4 C3 C3 3 H1 0.0000 0.0000 0.2800 + 4 3 C3 C3 H1 0.0000 0.0000 0.2800 + 4 H1 C3 3 C3 0.0000 0.0000 0.2800 + 4 H1 C3 3 H1 0.0000 0.0000 0.2380 + 4 H1 C3 3 O3 0.0000 0.0000 0.3000 + 4 O2 C2 3 H1 -0.1540 0.0440 -0.0860 + 4 C3 N3 3 C3 0.9580 -0.1550 0.7660 + 4 C2 N2 3 H1 0.0000 0.0000 0.0100 O200 0000 0000 0000 + 4 H1 C2 N2 3 1.1000 3.8000 0.0000 0000 O200 0000 0000 + 4 O2 C2 N2 3 -0.5000 4.0000 0.0000 + 4 C3 Si 3 H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si 3 0.0000 0.0000 0.3300 + 4 H1 Si 3 H1 0.0000 0.0000 0.2760 + 4 H3 N3 3 H1 0.1210 -0.6480 0.1990 + 4 C3 C3 3 4 0.1850 0.1700 0.4950 + 4 C3 3 4 C3 0.1850 0.1700 0.4950 + 4 C3 3 4 H1 0.0000 0.0000 0.2800 + 4 H1 C3 3 4 0.0000 0.0000 0.2800 + 4 C2 3 4 H1 0.0000 0.0000 0.1800 O200 0000 0000 0000 + 4 C2 3 4 H1 0.0000 0.0000 0.1800 O200 0000 0000 0000 + 4 H1 3 4 H1 0.0000 0.0000 0.2380 + 4 C3 3 4 O3 0.0000 0.0000 0.1500 + 4 H1 3 4 O3 0.0000 0.0000 0.3000 + 4 O2 C2 3 4 -0.4570 1.1060 -0.1600 + 4 C3 N3 3 4 0.9580 -0.1550 0.7660 + 4 C3 3 4 N3 -0.3020 0.6960 0.4990 + 4 H1 3 4 N3 0.0000 0.0000 0.3740 + 4 C3 Si 3 4 0.0000 0.0000 0.3000 + 4 H1 Si 3 4 0.0000 0.0000 0.2100 + 4 H1 3 4 Si 0.0000 0.0000 0.6000 + 4 H3 N3 3 4 0.0730 -0.4220 0.3270 +-3 + C Cyclopentane + 9 C3-C3-C3-00-00-1 +-2 + 1 1 2 1.5258 4.4900 + 2 1 2 3 109.5000 0.6700 0000 0000 0000 + 2 1 2 3 109.9000 0.6700 0000 H100 0000 + 2 1 2 3 111.0000 0.6700 0000 H1H1 0000 + 4 1 2 3 4 0.1850 0.1700 1.1600 +-3 + C Cyclopentene + 9 C3-C2*C2-00-C3-1 +-2 + 1 1 2 1.5120 6.3000 0.7500 + 1 1 5 1.5258 4.4900 + 1 2 3 1.3340 7.7000 + 2 1 2 3 122.5000 0.4700 0000 0000 0000 + 2 1 5 4 109.5000 0.6700 0000 0000 0000 + 2 1 5 4 109.9000 0.6700 0000 H100 0000 + 2 1 5 4 111.0000 0.6700 0000 H1H1 0000 + 2 3 4 5 110.2000 0.5400 0000 0000 0000 + 2 3 4 5 110.6000 0.5400 0000 H1H1 0000 + 4 3 4 5 1 0.2250 0.4100 1.1500 + 4 2 3 4 5 -0.9000 -0.9000 0.3000 + 4 1 2 3 4 0.5500 10.0000 0.0000 +-3 + C Cyclopentanone + 9 C3-C2(=O)-00-00-C3-1 +-2 + 1 1 2 1.5080 4.8000 1.1800 + 1 1 6 1.5258 4.4900 + 2 1 6 5 109.5000 0.6700 0000 0000 0000 + 2 1 6 5 109.9000 0.6700 0000 H100 0000 + 2 1 6 5 111.0000 0.6700 0000 H1H1 0000 + 2 6 1 2 110.8000 0.8000 + 2 1 2 4 113.0000 1.2500 + 4 4 5 6 1 0.1850 0.1700 1.1600 + 4 2 4 5 6 0.0000 0.4000 1.6200 + 4 1 2 4 5 0.6060 0.2920 1.2200 +-3 + C Furan + 9 C2*00*C2*C2*O3*1 +-2 + 1 1 2 1.3580 7.7000 + 1 2 3 1.4260 7.7000 + 1 1 5 1.3600 10.0000 1.0700 + 1 1 H1 1.1010 5.1500 -0.9000 + 1 2 H1 1.1010 5.1500 -0.9000 + 2 3 4 5 118.1000 0.6000 + 2 1 2 3 121.5000 0.5500 + 2 2 3 4 121.5000 0.5500 + 2 1 5 4 113.9500 0.8700 + 2 1 2 H1 120.0000 0.4900 + 2 2 3 H1 120.0000 0.4900 + 2 2 1 H1 120.0000 0.4900 + 2 3 4 H1 120.0000 0.4900 + 2 5 1 H1 108.0000 0.4500 + 4 00 2 3 00 0.0000 31.2000 0.0000 + 4 00 3 4 00 0.0000 60.0000 0.0000 + 4 00 4 5 00 0.0000 40.0000 0.0000 + 4 1 2 3 4 -0.9900 7.8000 0.0000 + 4 4 5 1 2 0.0000 10.0000 0.6000 + 4 2 3 4 5 0.0000 15.0000 0.6000 + 4 1 2 3 H1 0.2500 9.0000 -0.5500 + 4 2 3 4 H1 0.2500 9.0000 -0.5500 + 4 1 5 4 H1 -0.1000 2.7000 0.8000 + 4 5 1 2 H1 0.0000 15.0000 0.0000 + 4 H1 1 2 H1 0.0000 11.5000 0.0000 +-3 + C Pyrrole + 9 C2*C2*C2*C2*N2*1 +-2 + 1 1 2 1.3700 7.7000 + 1 3 2 1.4100 7.7000 + 1 4 5 1.3707 11.0900 -0.8700 + 1 H3 5 1.0500 6.1000 -0.5500 + 1 H1 1 1.1010 5.1500 0.6000 + 1 H1 2 1.1010 5.1500 0.6000 + 2 1 2 3 121.2000 0.5500 0000 0000 0000 + 2 1 2 3 121.5000 0.5500 0000 H100 0000 + 2 3 4 5 119.0000 0.4300 + 2 4 5 1 124.0000 0.4300 + 2 5 1 H1 113.5000 0.4000 + 2 1 5 H3 118.0000 0.3600 + 2 1 2 H1 120.0000 0.4900 + 2 2 3 H1 120.0000 0.4900 + 2 3 4 H1 120.0000 0.4900 + 4 00 2 3 00 0.0000 36.0000 0.0000 + 4 00 3 4 00 0.0000 36.0000 0.0000 + 4 00 4 5 00 0.0000 60.0000 0.0000 + 4 1 2 3 4 -0.9900 7.8000 0.0000 + 4 4 5 1 2 0.0000 15.0000 0.6000 + 4 2 3 4 5 0.0000 15.0000 0.6000 + 4 4 5 1 H1 0.0000 15.0000 0.0000 + 4 1 2 3 H1 0.2500 9.0000 -0.5500 + 4 2 3 4 H1 0.2500 9.0000 -0.5500 + 4 5 4 3 H1 0.0000 15.0000 -1.0600 + 4 3 4 5 H3 0.0000 15.0000 0.0000 + 4 H1 4 5 H3 0.0000 15.0000 0.0000 + 4 H1 3 4 H1 0.0000 11.5000 0.0000 + 4 H1 1 2 H1 0.0000 11.5000 0.0000 + 4 H1 2 3 H1 0.0000 11.5000 0.0000 + 4 H1 C2 5 H3 0.0000 15.0000 0.0000 + 4 C3 3 4 5 0.0000 15.0000 0.0000 + 4 C3 C3 5 4 0.0000 -0.4500 0.0000 +-3 + C Pyridinoid + 9 N2*AA*AA*AA*AA*AA*1 +-2 + 1 1 2 1.3430 9.0000 -1.5616 + 2 2 1 6 115.0000 0.5000 + 2 1 2 3 124.0000 0.5000 + 4 00 1 2 00 0.0000 20.0000 0.0000 +-3 + C Thiophene + 9 C2*C2*C2*C2*SX*1 +-2 + 1 1 2 1.3680 7.7000 + 1 2 3 1.4180 7.7000 + 1 4 5 1.7140 6.4710 -1.9250 + 1 1 H1 1.1010 5.1500 + 1 2 H1 1.1010 5.1500 + 2 1 2 3 121.2000 0.5500 0000 0000 0000 + 2 1 2 3 121.5000 0.5500 0000 H100 0000 + 2 3 4 5 119.0000 0.3800 + 2 4 5 1 98.5000 0.6800 + 2 1 2 H1 120.0000 0.4900 + 2 2 3 H1 120.0000 0.4900 + 2 3 4 H1 120.0000 0.4900 + 2 5 1 H1 120.0000 0.4000 + 4 00 2 3 00 0.0000 32.0000 0.0000 + 4 00 3 4 00 0.0000 31.2000 0.0000 + 4 00 4 5 00 0.0000 6.8000 0.0000 + 4 1 2 1 3 4 -0.9900 7.8000 0.0000 + 4 2 3 4 5 0.0000 15.0000 3.2000 + 4 3 4 5 1 0.0000 1.7000 1.0000 + 4 H1 4 5 1 0.0000 1.7000 0.0000 + 4 H1 3 4 5 0.0000 15.0000 0.0000 + 4 H1 1 2 3 0.2500 9.0000 -0.5500 + 4 H1 2 3 4 0.2500 9.0000 -0.5500 +-3 + C 1,5 hexadiene + 9 BB-C2-C3-C3-C2-BB +-2 + 4 2 3 4 5 0.0000 -0.2350 0.2058 +-3 + C Extra_bond_for_arylations + 9 N2-ST +-2 + 1 1 2 1.6351 4.5608 -0.0278 +-3 + C Extra_torsion_for_arylations + 9 Si-C3-O0 +-2 + 4 00 1 2 3 0.0000 0.0000 0.0000 +-3 + C Heck Palladium OPT + 9 N2.PD(-C2.C2=C2.2)(.N2) +-2 +aA 1 2 3 180.0000 45.0000 + 1 AA 3 1.3927 4.4976 0.7339 + 1 H1 3 1.0637 4.4977 0.7698 + 1 C3 4 1.4532 4.3772 1.3883 + 1 H1 4 1.0651 5.4198 0.4272 + 1 C3 5 1.5864 4.2256 -0.0536 + 1 H1 5 1.2147 5.2437 0.6075 + 1 2 3 2.0030 4.1462 -3.5269 + 1 2 5 2.0095 2.3841 -1.6173 + 1 3 4 2.1101 2.3558 -1.5079 + 1 4 5 1.4179 6.3611 0.0000 + 2 1 2 3 90.2967 1.9406 +a2 1 2 3 169.5275 0.0000 + 2 1 2 5 173.7132 0.0000 +a2 1 2 5 98.4584 0.8361 + 2 1 2 6 76.3339 0.9927 + 2 3 2 5 88.0613 -0.0880 + 2 2 3 AA 116.6215 0.7557 + 2 2 3 H1 113.5758 0.9988 + 2 4 3 AA 111.7267 0.5083 + 2 4 3 H1 107.2035 0.5083 + 2 2 3 4 67.3452 -0.2159 + 2 H1 4 H1 114.6116 0.6350 + 2 H1 4 C0 114.9351 0.8771 + 2 C0 4 C0 111.4190 1.2871 + 2 3 4 5 114.0270 0.0109 + 2 3 4 H1 89.4623 0.4790 + 2 3 4 C0 100.5922 0.0302 + 2 5 4 H1 118.3145 0.5492 + 2 5 4 C0 119.6851 1.0231 + 2 H1 5 H1 115.9226 0.2123 + 2 H1 5 C0 116.1208 0.6083 + 2 C0 5 C0 113.2840 0.5994 + 2 2 5 4 83.5143 0.0408 + 2 2 5 H1 105.0032 0.3563 + 2 2 5 C0 109.5826 0.0867 + 2 4 5 H1 118.4793 0.5976 + 2 4 5 C0 120.0459 0.9143 + 4 00 00 3 2 0.0000 0.0000 0.0000 + 4 00 00 3 4 0.0000 0.0000 0.0000 + 4 00 1 2 3 0.0000 0.0000 0.0000 +a4 00 1 2 3 0.0000 0.0000 0.0000 + 4 00 1 2 5 0.0000 0.0000 0.0000 +a4 00 1 2 5 0.0000 0.0000 0.0000 + 4 00 1 2 6 0.0000 0.0000 0.0000 + 4 1 2 3 00 0.0000 0.0000 0.0000 +a4 1 2 3 00 0.0000 0.0000 0.0000 + 4 1 2 3 4 -2.1659 2.1667 2.1638 +a4 1 2 3 4 -2.1659 2.1667 2.1638 + 4 5 2 3 00 0.0000 0.0000 0.0000 + 4 5 2 3 4 2.1668 2.1684 -2.1653 + 4 1 2 5 4 -2.1659 2.1667 2.1638 +a4 1 2 5 4 -2.1659 2.1667 2.1638 + 4 1 2 5 H1 -2.1636 2.1642 2.1602 +a4 1 2 5 H1 -2.1636 2.1642 2.1602 + 4 1 2 5 C0 -2.1657 -2.1626 2.1645 +a4 1 2 5 C0 -2.1657 -2.1626 2.1645 + 4 3 2 5 4 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Palladium oxazoline OPT + 9 PD.N2=C2-O3-C3-C3-2 +-2 + 1 1 2 2.0635 3.7680 -2.7750 + 1 2 3 1.2513 9.8141 -1.8078 + 1 2 6 1.5512 3.9395 -1.9370 + 1 3 4 1.2866 7.3321 0.1915 + 1 4 5 1.5393 3.8522 -2.1837 + 2 1 2 3 116.1201 1.4534 + 2 1 2 6 142.0778 1.3313 + 2 3 2 6 107.2357 1.5212 + 2 2 3 4 121.5598 1.1185 + 2 2 3 C2 122.6663 0.0183 + 2 4 3 C2 119.1109 0.7761 + 2 3 4 5 105.7675 1.6705 + 4 1 2 3 4 2.1646 7.7249 2.1645 + 4 1 2 3 C2 2.1634 4.5185 2.1665 + 4 1 2 6 00 0.0000 0.0000 0.0000 + 5 2 00 00 00 0.0000 0.0000 +-3 + C Sqr Plane OPT + 9 N2.PD(-C2.C2=C2.2)(.N2) +-2 +aA 1 2 3 180.0000 45.0000 + 4 1 3 5 6 0.0000 40.0000 0.0000 +a4 1 3 5 6 0.0000 40.0000 0.0000 + 4 3 5 6 1 -2.1659 2.1667 2.1638 +a4 3 5 6 1 -2.1659 2.1667 2.1638 + 4 3 1 6 5 -2.1646 2.1646 2.1619 +a4 3 1 6 5 -2.1646 2.1646 2.1619 + 4 6 1 3 5 2.1634 2.1621 2.1665 +a4 6 1 3 5 2.1634 2.1621 2.1665 + 4 1 3 5 2 0.0000 40.0000 0.0000 +a4 1 3 5 2 0.0000 40.0000 0.0000 + 4 1 6 5 2 0.0000 0.0000 0.0000 +a4 1 6 5 2 0.0000 0.0000 0.0000 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b/benchmarks/paper_r2_reference.json new file mode 100644 index 0000000..388f74e --- /dev/null +++ b/benchmarks/paper_r2_reference.json @@ -0,0 +1,52 @@ +{ + "rh-enamide": { + "source": "Donoghue 2008 JCTC 4:1313, doi:10.1021/ct800132a", + "n_molecules": 9, + "bond_length": {"r2": null, "rmsd": 0.03, "mae": null, "units": "Å"}, + "bond_angle": {"r2": null, "rmsd": 2.0, "mae": null, "units": "deg"}, + "torsion": {"r2": null, "rmsd": null, "mae": null, "units": "deg"}, + "eigenvalue": {"r2": null, "rmsd": null, "mae": null, "units": "mdyn/Å"}, + "energy": {"r2": null, "rmsd": 0.4, "mae": null, "units": "kcal/mol"}, + "notes": "Donoghue 2008 is paywalled. Bond RMSD ≤ 0.03 Å and angle RMSD < 2° are upper bounds from Tables 5–6. Energy RMSD ~0.4 kcal/mol from Table 7. Eigenvalue R² not reported by the paper. External-selectivity MUE = 0.6 kcal/mol over 18 test cases." + }, + "heck-relay": { + "source": "Rosales 2020 JACS 142:9700, doi:10.1021/jacs.0c01979", + "n_molecules": 24, + "bond_length": {"r2": null, "rmsd": null, "mae": null, "units": "Å"}, + "bond_angle": {"r2": null, "rmsd": null, "mae": null, "units": "deg"}, + "torsion": {"r2": null, "rmsd": null, "mae": null, "units": "deg"}, + "eigenvalue": {"r2": null, "rmsd": null, "mae": null, "units": "mdyn/Å"}, + "energy": {"r2": 0.89, "rmsd": 0.55, "mae": 0.43, "units": "kcal/mol"}, + "notes": "Main text says slope/R² 'near unity' for bonds/angles/torsions/eigenvalues — numeric values are in SI Figs S3–S6 (not accessible). Training-set geometry mean RMSD = 0.25 Å. Energy values are EXTERNAL selectivity validation against 151 corrected experimental points: R² = 0.89, MUE = 1.8 kJ/mol = 0.43 kcal/mol, RMSD = 2.3 kJ/mol = 0.55 kcal/mol." + }, + "pd-allyl": { + "source": "Wahlers 2021 Nat. Commun. 12:6508, doi:10.1038/s41467-021-27065-2", + "n_molecules": 21, + "bond_length": {"r2": 0.988, "rmsd": null, "mae": null, "units": "Å"}, + "bond_angle": {"r2": 0.988, "rmsd": null, "mae": null, "units": "deg"}, + "torsion": {"r2": 0.988, "rmsd": null, "mae": null, "units": "deg"}, + "eigenvalue": {"r2": 0.998, "rmsd": null, "mae": null, "units": "mdyn/Å"}, + "energy": {"r2": 0.41, "rmsd": null, "mae": 1.05, "units": "kcal/mol"}, + "notes": "Main text: 'R² values for the internal validation range from 0.988 to 0.998 for geometric and Hessian eigenvalues.' The 0.988 is the AGGREGATE geometric R² (bonds+angles+torsions combined) — not per-category. The 0.998 is Hessian eigenvalue R². Charges R² = 0.822. Energy values are EXTERNAL: 77 selectivity predictions, R² = 0.41, MUE = 4.4 kJ/mol = 1.05 kcal/mol." + }, + "pd-conjugate": { + "source": "Wahlers 2021 J. Org. Chem. 86:5660, doi:10.1021/acs.joc.1c00136; dissertation Ch. 5", + "n_molecules": 10, + "bond_length": {"r2": 0.99, "rmsd": null, "mae": null, "units": "Å"}, + "bond_angle": {"r2": 0.99, "rmsd": null, "mae": null, "units": "deg"}, + "torsion": {"r2": 0.99, "rmsd": null, "mae": null, "units": "deg"}, + "eigenvalue": {"r2": null, "rmsd": null, "mae": null, "units": "mdyn/Å"}, + "energy": {"r2": 0.877, "rmsd": null, "mae": 0.43, "units": "kcal/mol"}, + "notes": "Internal R² > 0.99 (aggregate, slopes ~1.01) per docs citing paper. No per-category or eigenvalue R² accessible. DOI correction: 10.1021/acs.joc.1c00136 is correct (the joc.0c02918 in some README files is wrong, 404s). Wahlers dissertation Ch. 5 (not Ch. 4). Energy: 82 external predictions, R² = 0.877, MUE = 1.8 kJ/mol = 0.43 kcal/mol." + }, + "rh-conjugate": { + "source": "Wahlers 2022 PhD Dissertation, U. Notre Dame, Ch. 6 (no published paper)", + "n_molecules": 10, + "bond_length": {"r2": 0.95, "rmsd": null, "mae": null, "units": "Å"}, + "bond_angle": {"r2": 0.95, "rmsd": null, "mae": null, "units": "deg"}, + "torsion": {"r2": 0.95, "rmsd": null, "mae": null, "units": "deg"}, + "eigenvalue": {"r2": null, "rmsd": null, "mae": null, "units": "mdyn/Å"}, + "energy": {"r2": 0.64, "rmsd": null, "mae": 0.98, "units": "kcal/mol"}, + "notes": "No published paper. Internal aggregate (all categories pooled): bisphosphine slopes 0.94–1.01, R² 0.91–0.99; diene slopes 1.0–1.07, R² 0.92–0.99. No per-category breakdown. R² 0.95 cells are midpoint of those ranges. Energy values are bisphosphine 67-structure EXTERNAL validation: R² = 0.64, MUE = 4.1 kJ/mol = 0.98 kcal/mol. Diene class: R² = 0.37, MUE = 5.3 kJ/mol. Wahlers dissertation Ch. 6 (not Ch. 5)." + } +} diff --git a/benchmarks/pd-1,4-conjugate-addition/convergence/paper_metrics.json b/benchmarks/pd-1,4-conjugate-addition/convergence/paper_metrics.json index 134bbf3..8d3f35c 100644 --- a/benchmarks/pd-1,4-conjugate-addition/convergence/paper_metrics.json +++ b/benchmarks/pd-1,4-conjugate-addition/convergence/paper_metrics.json @@ -1,19 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-26T20:04:20.101990+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system pd-conjugate --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-31T17:20:08.236438+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-conjugate --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "8c7f898f0ea3a3de4db3ecc55f95c95942c8f396", - "git_dirty": false + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", + "git_dirty": true }, "q2mm_data": { - "git_sha": "65faf9591f54d86de83792f9ca6d98e04e460162", - "git_dirty": false + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", + "git_dirty": true }, "ratio_tol": null, "maxiter": 500, + "ftol": 1e-12, + "fc_fraction": 0.2, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -29,45 +34,45 @@ "seminario": { "bond_length": { "n_refs": 473, - "r2": 0.9393358623032324, - "rmsd": 0.08295877696502742, - "mae": 0.04071429959369658 + "r2": 0.442680656292205, + "rmsd": 0.251448115375909, + "mae": 0.12509540699806884 }, "bond_angle": { "n_refs": 892, - "r2": -0.18164307970855154, - "rmsd": 19.830907333530153, - "mae": 13.418560577119468 + "r2": -0.11377168955590555, + "rmsd": 19.252960264480254, + 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"_objective_score": 7234668.170990493, + "_objective_score": 6219880.208034287, "_total_refs": 2651 } } diff --git a/benchmarks/pd-1,4-conjugate-addition/convergence/pd-conjugate_optimized.fld b/benchmarks/pd-1,4-conjugate-addition/convergence/pd-conjugate_optimized.fld index fcc1f9d..f887954 100644 --- a/benchmarks/pd-1,4-conjugate-addition/convergence/pd-conjugate_optimized.fld +++ b/benchmarks/pd-1,4-conjugate-addition/convergence/pd-conjugate_optimized.fld @@ -1,25 +1,25 @@ C OPT OPT Generated 9 AUTO - 1 C2 O2 1.2284 12.5120 - 1 C2 C2 1.5194 4.6492 + 1 C2 O2 1.1549 0.6017 + 1 C2 C2 1.4810 0.2844 1 AA C2 1.4008 4.0520 1 C0 C2 1.4986 4.6388 - 1 C2 H1 1.0376 5.6203 - 1 C2 C3 1.5124 5.4065 - 1 C2 H1 1.0901 5.3908 - 1 C2 PD 2.1002 2.0577 - 1 C2 PD 2.1319 1.9242 - 1 C2 C2 2.1200 2.2151 - 1 C2 C2 1.3538 5.8320 - 1 N2 PD 2.2324 2.8270 + 1 C2 H1 1.0647 1.3526 + 1 C2 C3 1.4872 0.2444 + 1 C2 H1 1.0909 1.3498 + 1 C2 PD 2.1836 0.2409 + 1 C2 PD 2.2985 0.2396 + 1 C2 C2 1.4104 0.2829 + 1 C2 C2 1.4104 0.2829 + 1 N2 PD 2.2091 0.0397 1 AA N2 1.3367 4.5093 1 AA H1 1.1010 4.9903 - 1 N2 PD 2.1231 2.7179 - 1 C2 N2 1.2984 3.1778 - 1 C3 N2 1.4569 3.5267 - 1 C2 O3 1.3132 3.3790 - 1 C2 C2 1.4504 3.5703 - 1 C3 O3 1.4601 4.9152 + 1 N2 PD 2.1800 0.0393 + 1 C2 N2 1.3893 0.4499 + 1 C3 N2 1.3922 0.2031 + 1 C2 O3 1.3703 0.3863 + 1 C2 C2 1.4104 0.2829 + 1 C3 O3 1.4543 0.1830 1 C3 C3 1.5177 4.4900 1 C3 C3 1.5177 4.4900 1 C3 C3 1.5197 4.4900 @@ -206,38 +206,38 @@ 1 C2 RH 2.2091 1.7138 1 C2 HX 1.7492 21.9463 1 C2 C2 1.4281 4.1874 - 2 H1 C2 H1 115.5893 0.2472 + 2 H1 C2 H1 114.5923 0.5026 2 C0 C2 H1 116.4597 0.7008 - 2 C0 C2 C0 112.4918 1.7941 - 2 H1 C2 H1 116.1335 0.4271 + 2 C0 C2 C0 111.7353 1.6901 + 2 H1 C2 H1 114.4425 0.5000 2 C0 C2 H1 116.4352 0.6303 2 C0 C2 C0 113.6399 1.1304 - 2 C2 PD N2 94.6610 0.1730 - 2 C2 PD N2 171.7862 0.6146 - 2 C2 PD N2 174.5624 0.1644 - 2 C2 PD N2 96.8402 0.8644 + 2 C2 PD N2 138.3164 0.0919 + 2 C2 PD N2 138.5030 0.0929 + 2 C2 PD N2 138.5030 0.0929 + 2 C2 PD N2 138.5030 0.0929 2 N2 PD PD 76.4398 2.7049 - 2 C2 PD C2 90.4867 0.5658 + 2 C2 PD C2 36.8350 0.4939 2 00 C2 PD 115.9518 1.0480 2 00 C2 C2 111.8124 0.9574 - 2 C2 C2 PD 67.5504 0.2473 - 2 C2 C2 C2 114.5450 0.1746 - 2 C2 C2 H1 89.9098 0.4034 + 2 C2 C2 PD 81.6263 1.2397 + 2 C2 C2 C2 119.9511 0.1747 + 2 C2 C2 H1 119.8091 0.5027 2 C0 C2 C2 99.7976 1.2805 - 2 C2 C2 H1 116.9272 0.6223 - 2 C2 C2 C3 122.5548 0.5828 - 2 C2 C2 PD 83.9894 0.0347 - 2 H1 C2 PD 105.4740 0.5009 + 2 C2 C2 H1 119.6594 0.5000 + 2 C2 C2 C3 119.3659 0.1610 + 2 C2 C2 PD 81.5197 1.2463 + 2 H1 C2 PD 109.1886 0.5026 2 C0 C2 PD 101.6436 1.3981 2 AA N2 PD 120.9121 0.6009 - 2 C2 N2 PD 114.4076 0.1397 - 2 C3 N2 PD 138.2336 0.5870 - 2 C2 N2 C3 107.7974 1.0289 - 2 N2 C2 O3 119.1685 1.5957 + 2 C2 N2 PD 118.2128 -0.0458 + 2 C3 N2 PD 138.8303 0.0857 + 2 C2 N2 C3 107.8601 0.1920 + 2 N2 C2 O3 117.9123 0.1733 2 C0 C2 N2 126.4541 0.5074 2 C0 C2 O3 118.5661 0.9830 - 2 C2 O3 C3 111.5400 0.4916 - 2 C3 C3 O3 105.1269 0.6777 + 2 C2 O3 C3 106.1297 0.1473 + 2 C3 C3 O3 104.3616 0.1550 2 H1 C3 H1 109.4700 0.5500 2 H1 C3 H1 107.8000 0.5500 2 H1 C3 H1 107.6000 0.5500 @@ -521,55 +521,55 @@ 2 PX RH PX 86.0062 4.7580 4 00 00 C2 PD 0.0000 0.0000 0.0000 4 00 00 C2 C2 0.0000 0.0000 0.0000 - 4 C0 N2 PD C2 -0.5408 0.6657 -0.5396 - 4 00 N2 PD C2 0.0000 2.3843 0.0000 + 4 C0 N2 PD C2 -1.0395 -0.9504 1.0901 + 4 00 N2 PD C2 0.0000 0.0000 0.0000 4 00 N2 PD PD 0.0000 0.0000 0.0000 4 N2 PD C2 00 0.0000 0.0000 0.0000 - 4 N2 PD C2 C2 0.5411 1.3642 -0.4108 + 4 N2 PD C2 C2 1.0279 1.0137 -1.0752 4 C2 PD C2 00 0.0000 0.0000 0.0000 - 4 C2 PD C2 C2 -0.5413 -0.5408 -0.5428 - 4 N2 PD C2 H1 -0.5407 1.0367 0.5467 - 4 N2 PD C2 C0 -0.5412 -0.5404 1.3934 - 4 C2 PD C2 H1 0.5408 0.5414 -0.5454 - 4 C2 PD C2 C0 0.5408 -0.5410 -0.5423 + 4 C2 PD C2 C2 -1.0234 -1.0239 -1.0431 + 4 N2 PD C2 H1 1.0213 -1.0471 1.0129 + 4 N2 PD C2 C0 1.0290 1.0138 -1.0780 + 4 C2 PD C2 H1 1.0466 -1.0443 1.0085 + 4 C2 PD C2 C0 -1.0289 1.0427 1.0450 4 00 C2 C2 C2 0.0000 0.0000 0.0000 4 00 C2 C2 H1 0.0000 0.0000 0.0000 4 00 C2 C2 C3 0.0000 0.0000 0.0000 - 4 PD C2 C2 C2 0.5411 3.1883 0.5411 - 4 PD C2 C2 H1 0.5412 0.5409 -0.5406 - 4 PD C2 C2 C3 0.5413 0.5410 -0.5418 - 4 C0 C2 C2 C0 -0.0756 3.6307 -0.5412 - 4 C0 C2 C2 H1 -0.3678 -0.5412 -0.5412 - 4 H1 C2 C2 C0 -0.3678 -0.5412 -0.5412 + 4 PD C2 C2 C2 1.0640 -1.0355 -1.1126 + 4 PD C2 C2 H1 1.0182 -1.0415 -0.9856 + 4 PD C2 C2 C3 -1.0146 -1.0319 -1.1034 + 4 C0 C2 C2 C0 -1.0406 -0.7811 -1.0405 + 4 C0 C2 C2 H1 -0.1330 -0.5178 -1.0377 + 4 H1 C2 C2 C0 -0.1330 -0.5178 -1.0377 4 H1 C2 C2 H1 0.0000 1.5500 0.0000 - 4 C2 C2 C2 PD 0.5411 0.5410 0.5411 + 4 C2 C2 C2 PD 1.0640 -1.0355 -1.1126 4 C2 C2 C2 H1 0.0000 0.0000 0.0000 - 4 C2 C2 C2 C0 -0.0756 0.3023 -0.5412 + 4 C2 C2 C2 C0 -1.0406 -0.7811 -1.0405 4 00 C2 C2 PD 0.0000 0.0000 0.0000 - 4 C0 C2 C2 PD 0.5411 0.5410 0.5409 - 4 C0 C2 C3 C0 -0.0756 0.3023 -0.5412 - 4 C0 C2 C3 C2 -0.0756 0.3023 -0.5412 - 4 C0 C2 C3 H1 -0.3678 -0.5412 -0.5412 - 4 H1 C2 C3 C0 -0.3678 -0.5412 -0.5412 + 4 C0 C2 C2 PD -1.0156 -1.0326 -1.1002 + 4 C0 C2 C3 C0 -1.0406 -0.7811 -1.0405 + 4 C0 C2 C3 C2 -1.0406 -0.7811 -1.0405 + 4 C0 C2 C3 H1 -0.1330 -0.5178 -1.0377 + 4 H1 C2 C3 C0 -0.1330 -0.5178 -1.0377 4 H1 C2 C3 O3 0.0000 0.0000 0.0000 - 4 H1 C2 C3 H1 0.4353 0.5412 -0.5396 - 4 C2 C2 C3 C0 -0.0756 0.3023 -0.5412 + 4 H1 C2 C3 H1 1.0192 -1.0376 1.0239 + 4 C2 C2 C3 C0 -1.0406 -0.7811 -1.0405 4 C2 C2 C3 O3 0.0000 0.0000 0.0000 - 4 C2 C2 C3 H1 -0.5412 0.5412 0.5411 + 4 C2 C2 C3 H1 -1.0364 -1.0264 -1.0305 4 C0 C2 C3 O3 0.0000 0.0000 0.0000 - 4 PD C2 C0 C0 0.5411 0.7972 0.5409 - 4 PD C2 C2 O2 0.5410 -0.4258 -0.5410 - 4 PD C2 C0 H1 -0.5411 0.5410 -0.5407 - 4 C2 C2 C0 C0 -0.0756 3.6216 -0.3527 - 4 N2 C2 C2 PD 0.0000 5.9474 0.0000 + 4 PD C2 C0 C0 -1.0156 -1.0326 -1.1002 + 4 PD C2 C2 O2 1.0368 1.0371 -1.0350 + 4 PD C2 C0 H1 -0.8037 -1.0406 -0.9717 + 4 C2 C2 C0 C0 -1.0406 -0.7811 -1.0405 + 4 N2 C2 C2 PD 0.0000 0.0000 0.0000 4 C2 PD 00 00 0.0000 0.0000 0.0000 4 C2 C2 00 00 0.0000 0.0000 0.0000 - 4 AA N2 AA 00 0.0000 1.0955 0.0000 - 4 PD N2 AA 00 0.0000 2.8000 0.0000 - 4 PD N2 AA H1 0.0000 0.9804 0.0000 - 4 PD N2 AA C2 0.0000 2.9074 0.0000 - 4 PD N2 C2 O3 -0.5209 1.9736 -0.5411 - 4 PD N2 C2 C2 0.5412 4.1898 0.5415 + 4 AA N2 AA 00 0.0000 0.0000 0.0000 + 4 PD N2 AA 00 0.0000 0.0000 0.0000 + 4 PD N2 AA H1 0.0000 0.0000 0.0000 + 4 PD N2 AA C2 0.0000 0.0000 0.0000 + 4 PD N2 C2 O3 1.0427 1.0511 -1.0241 + 4 PD N2 C2 C2 1.0370 1.0256 -1.0479 4 PD N2 C3 00 0.0000 0.0000 0.0000 4 N2 00 00 00 0.0000 0.0500 0.0000 4 H1 C3 C3 H1 0.0000 0.0000 0.2380 diff --git a/benchmarks/pd-1,4-conjugate-addition/convergence/per_param_comparison.md b/benchmarks/pd-1,4-conjugate-addition/convergence/per_param_comparison.md new file mode 100644 index 0000000..d662a60 --- /dev/null +++ b/benchmarks/pd-1,4-conjugate-addition/convergence/per_param_comparison.md @@ -0,0 +1,54 @@ +## Per-parameter comparison: pd-conjugate + +Published FF: `pub-pd-conjugate-xm9n3hjy.fld` +Optimized FF: `pd-conjugate_optimized.fld` + +Matched **519** OPT rows (1038 parameter cells: eq + fc per row). + +### Summary by category + +| Category | N | Mean abs dev | Max abs dev | Median rel dev | Max rel dev | +|---|---:|---:|---:|---:|---:| +| bond eq (Å) | 206 | 0.0072 | 0.7096 | 0.00% | 33.47% | +| bond fc (mdyn/Å) | 206 | 0.3057 | 11.9103 | 0.00% | 98.60% | +| angle eq (°) | 313 | 0.9214 | 54.4817 | 0.00% | 59.66% | +| angle fc (mdyn·Å/rad²) | 313 | 0.0264 | 1.4213 | 0.00% | 3491.64% | + +### Summary by chemical motif + +| Motif | Param | N | Mean abs dev | Max abs dev | Median rel dev | +|---|---|---:|---:|---:|---:| +| L-M-L angle | eq | 21 | 10.0149 | 54.4817 | 0.00% | +| L-M-L angle | fc | 21 | 0.0779 | 0.7715 | 0.00% | +| M-L bond | eq | 10 | 0.0348 | 0.1934 | 0.00% | +| M-L bond | fc | 10 | 0.8904 | 2.7927 | 0.00% | +| M-L-X angle | eq | 14 | 1.8043 | 13.5610 | 0.00% | +| M-L-X angle | fc | 14 | 0.1940 | 1.2116 | 0.00% | +| X-H bond | eq | 25 | 0.0011 | 0.0240 | 0.00% | +| X-H bond | fc | 25 | 0.3322 | 4.2651 | 0.00% | +| X-H-Y angle | eq | 76 | 0.4694 | 31.1367 | 0.00% | +| X-H-Y angle | fc | 76 | 0.0056 | 0.1859 | 0.00% | +| ligand angle | eq | 202 | 0.0849 | 6.5286 | 0.00% | +| ligand angle | fc | 202 | 0.0173 | 1.4213 | 0.00% | +| ligand bond | eq | 171 | 0.0065 | 0.7096 | 0.00% | +| ligand bond | fc | 171 | 0.2677 | 11.9103 | 0.00% | + +### Top 15 largest relative deviations + +| Rank | Kind | Param | Atoms | Pub | Optimized | Abs Δ | Rel Δ | Motif | +|---:|---|---|---|---:|---:|---:|---:|---| +| 1 | angle | fc | C2–C2–PD | 0.0347 | 1.2463 | +1.2116 | +3491.64% | M-L-X angle | +| 2 | angle | fc | C2–N2–PD | 0.0044 | -0.0458 | -0.0502 | -1140.91% | M-L-X angle | +| 3 | angle | fc | C2–C2–C2 | 0.0397 | 0.1747 | +0.1350 | +340.05% | ligand angle | +| 4 | angle | fc | C2–C2–PD | 0.3880 | 1.2397 | +0.8517 | +219.51% | M-L-X angle | +| 5 | angle | fc | C2–PD–N2 | 0.0381 | 0.0919 | +0.0538 | +141.21% | L-M-L angle | +| 6 | bond | fc | N2–PD | 2.8324 | 0.0397 | -2.7927 | -98.60% | M-L bond | +| 7 | bond | fc | N2–PD | 2.6731 | 0.0393 | -2.6338 | -98.53% | M-L bond | +| 8 | bond | fc | C3–O3 | 4.9151 | 0.1830 | -4.7321 | -96.28% | ligand bond | +| 9 | bond | fc | C2–C3 | 5.4066 | 0.2444 | -5.1622 | -95.48% | ligand bond | +| 10 | bond | fc | C2–O2 | 12.5120 | 0.6017 | -11.9103 | -95.19% | ligand bond | +| 11 | bond | fc | C2–C2 | 5.6388 | 0.2829 | -5.3559 | -94.98% | ligand bond | +| 12 | bond | fc | C3–N2 | 3.5244 | 0.2031 | -3.3213 | -94.24% | ligand bond | +| 13 | bond | fc | C2–C2 | 4.6494 | 0.2844 | -4.3650 | -93.88% | ligand bond | +| 14 | bond | fc | C2–C2 | 3.5563 | 0.2829 | -3.2734 | -92.05% | ligand bond | +| 15 | angle | fc | C2–PD–N2 | 0.8644 | 0.0929 | -0.7715 | -89.25% | L-M-L angle | diff --git a/benchmarks/pd-1,4-conjugate-addition/convergence/validation_results.json b/benchmarks/pd-1,4-conjugate-addition/convergence/validation_results.json index 2251778..0422e56 100644 --- a/benchmarks/pd-1,4-conjugate-addition/convergence/validation_results.json +++ b/benchmarks/pd-1,4-conjugate-addition/convergence/validation_results.json @@ -1,19 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-26T20:04:20.101990+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system pd-conjugate --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "timestamp_utc": "2026-05-31T17:20:08.236438+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-conjugate --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "8c7f898f0ea3a3de4db3ecc55f95c95942c8f396", - "git_dirty": false + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", + "git_dirty": true }, "q2mm_data": { - "git_sha": "65faf9591f54d86de83792f9ca6d98e04e460162", - "git_dirty": false + "git_sha": 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109.5000 0.3500 + 2 Si C2 Si 120.0000 0.4000 + 2 C3 Si C3 109.2000 0.4800 + 2 C3 Si C3 110.4000 0.4800 + 2 C3 Si C3 109.5000 0.4800 + 2 C3 Si H1 111.0000 0.4000 + 2 C3 Si H1 107.0000 0.4000 + 2 C3 Si H1 109.3000 0.4000 + 2 H1 Si H1 109.5000 0.4600 + 2 H1 Si H1 108.7000 0.4600 + 2 H1 Si H1 106.5000 0.4600 + 2 C2 Si C3 110.2000 0.4000 + 2 C2 Si H1 109.5000 0.5500 + 2 C2 Si C2 104.5000 0.6000 + 2 C3 Si O3 108.5000 0.3500 + 2 H1 Si O3 109.5000 0.3500 + 2 O3 Si O3 113.5000 0.4500 + 2 C3 Si Si 109.0000 0.4500 + 2 H1 Si Si 109.4000 0.4200 + 2 C2 Si Si 110.2000 0.4000 + 2 Si Si Si 111.2000 0.2500 + 2 Si Si Si 110.8000 0.2500 + 2 Si Si Si 118.0000 0.2500 + 2 00 C3 00 110.0000 0.6000 + 2 00 C2 00 120.0000 0.5000 + 2 00 C1 00 180.0000 0.3000 + 2 00 CR 00 120.0000 0.4000 + 2 00 CP 00 120.0000 2.0000 + 2 00 O2 00 120.0000 0.3000 + 2 00 O3 00 106.0000 0.7000 + 2 00 N2 00 120.0000 0.7000 + 2 00 N3 00 108.0000 0.7000 + 2 00 N4 00 120.0000 0.7000 + 2 00 N5 00 110.0000 0.7000 + 2 00 SX 00 96.0000 0.9000 + 2 00 PX 00 110.0000 0.6000 + 2 00 PX 00 100.0000 0.6000 + 2 00 Si 00 109.5000 0.5500 + 2 00 Z0 00 109.5000 0.6000 + 2 00 Cl 00 109.5000 0.5000 + 2 00 Br 00 109.5000 0.4000 + 2 00 I0 00 109.5000 0.3000 + 2 HX RH PX 85.4339 0.7558 + 2 HX RH PX 84.3121 0.4871 + 2 HX RH HX 84.8617 0.0000 + 2 C2 RH HX 168.5483 0.2779 + 2 C2 RH HX 93.0980 1.2412 + 2 HX RH PX 168.7540 0.0000 + 2 HX RH PX 89.4721 0.0000 + 2 C2 RH PX 108.8086 0.1934 + 2 C2 RH PX 113.9045 1.2435 + 2 C2 RH PX 90.4351 0.6365 + 2 C2 RH PX 169.9754 0.1161 + 2 C2 RH HX 85.5483 0.8171 + 2 C2 RH HX 92.2411 0.9907 + 2 C2 RH C2 71.8505 0.0009 + 2 C2 HX RH 91.6755 2.3427 + 2 00 C2 HX 94.2706 0.1214 + 2 C2 C2 HX 113.3287 0.0000 + 2 C0 C2 RH 165.0487 0.0185 + 2 C2 C2 RH 111.9420 2.4856 + 2 C2 C2 RH 70.9553 5.7670 + 2 RH C2 RH 105.8079 0.9413 + 2 N2 C2 RH 115.5720 1.0594 + 2 PX RH PX 86.0062 4.7580 + 4 00 00 C2 PD 0.0000 0.0000 0.0000 + 4 00 00 C2 C2 0.0000 0.0000 0.0000 + 4 C0 N2 PD C2 -0.5408 0.6657 -0.5396 + 4 00 N2 PD C2 0.0000 2.3843 0.0000 + 4 00 N2 PD PD 0.0000 0.0000 0.0000 + 4 N2 PD C2 00 0.0000 0.0000 0.0000 + 4 N2 PD C2 C2 0.5411 1.3642 -0.4108 + 4 C2 PD C2 00 0.0000 0.0000 0.0000 + 4 C2 PD C2 C2 -0.5413 -0.5408 -0.5428 + 4 N2 PD C2 H1 -0.5407 1.0367 0.5467 + 4 N2 PD C2 C0 -0.5412 -0.5404 1.3934 + 4 C2 PD C2 H1 0.5408 0.5414 -0.5454 + 4 C2 PD C2 C0 0.5408 -0.5410 -0.5423 + 4 00 C2 C2 C2 0.0000 0.0000 0.0000 + 4 00 C2 C2 H1 0.0000 0.0000 0.0000 + 4 00 C2 C2 C3 0.0000 0.0000 0.0000 + 4 PD C2 C2 C2 0.5411 3.1883 0.5411 + 4 PD C2 C2 H1 0.5412 0.5409 -0.5406 + 4 PD C2 C2 C3 0.5413 0.5410 -0.5418 + 4 C0 C2 C2 C0 -0.0756 3.6307 -0.5412 + 4 C0 C2 C2 H1 -0.3678 -0.5412 -0.5412 + 4 H1 C2 C2 C0 -0.3678 -0.5412 -0.5412 + 4 H1 C2 C2 H1 0.0000 1.5500 0.0000 + 4 C2 C2 C2 PD 0.5411 0.5410 0.5411 + 4 C2 C2 C2 H1 0.0000 0.0000 0.0000 + 4 C2 C2 C2 C0 -0.0756 0.3023 -0.5412 + 4 00 C2 C2 PD 0.0000 0.0000 0.0000 + 4 C0 C2 C2 PD 0.5411 0.5410 0.5409 + 4 C0 C2 C3 C0 -0.0756 0.3023 -0.5412 + 4 C0 C2 C3 C2 -0.0756 0.3023 -0.5412 + 4 C0 C2 C3 H1 -0.3678 -0.5412 -0.5412 + 4 H1 C2 C3 C0 -0.3678 -0.5412 -0.5412 + 4 H1 C2 C3 O3 0.0000 0.0000 0.0000 + 4 H1 C2 C3 H1 0.4353 0.5412 -0.5396 + 4 C2 C2 C3 C0 -0.0756 0.3023 -0.5412 + 4 C2 C2 C3 O3 0.0000 0.0000 0.0000 + 4 C2 C2 C3 H1 -0.5412 0.5412 0.5411 + 4 C0 C2 C3 O3 0.0000 0.0000 0.0000 + 4 PD C2 C0 C0 0.5411 0.7972 0.5409 + 4 PD C2 C2 O2 0.5410 -0.4258 -0.5410 + 4 PD C2 C0 H1 -0.5411 0.5410 -0.5407 + 4 C2 C2 C0 C0 -0.0756 3.6216 -0.3527 + 4 N2 C2 C2 PD 0.0000 5.9474 0.0000 + 4 C2 PD 00 00 0.0000 0.0000 0.0000 + 4 C2 C2 00 00 0.0000 0.0000 0.0000 + 4 AA N2 AA 00 0.0000 1.0955 0.0000 + 4 PD N2 AA 00 0.0000 2.8000 0.0000 + 4 PD N2 AA H1 0.0000 0.9804 0.0000 + 4 PD N2 AA C2 0.0000 2.9074 0.0000 + 4 PD N2 C2 O3 -0.5209 1.9736 -0.5411 + 4 PD N2 C2 C2 0.5412 4.1898 0.5415 + 4 PD N2 C3 00 0.0000 0.0000 0.0000 + 4 N2 00 00 00 0.0000 0.0500 0.0000 + 4 H1 C3 C3 H1 0.0000 0.0000 0.2380 + 4 C3 C3 C3 H1 0.0000 0.0000 0.2800 + 4 C3 C3 C3 C3 0.1850 0.1700 0.5200 + 4 C3 C3 C3 C2 0.2000 -0.2000 1.3000 + 4 C3 C3 C3 C1 0.2000 -0.2600 0.0930 + 4 C2 C3 C3 H1 0.0000 0.0000 0.1800 + 4 H1 C3 C3 C2 0.0000 0.0000 0.5000 + 4 C3 C3 C2 C3 0.0600 0.0300 1.2500 + 4 H1 C3 C2 C3 0.0000 0.0000 0.5400 + 4 H1 C3 C2 H1 0.0000 0.0000 0.5800 + 4 H1 C1 C1 H1 0.0400 0.0000 0.0000 + 4 C3 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C3 C3 C2 C2 -0.7000 -0.2000 -0.5500 + 4 C3 C3 C2 C1 -0.4400 0.2400 0.0600 + 4 C3 C3 C1 C1 0.0000 0.0010 0.0000 + 4 H1 C3 C2 C2 0.0000 0.0000 -0.0900 + 4 C3 C2 C2 C3 -0.3000 8.0000 0.0000 + 4 C3 C2 C2 H1 0.0000 10.0000 0.0000 + 4 C2 C3 C3 C2 1.1000 0.0000 1.5000 + 4 C2 C3 C3 C1 0.0000 0.0000 0.0930 + 4 C2 C3 C2 C3 -0.9000 0.0000 -0.3000 + 4 C2 C3 C2 H1 0.0000 0.0000 0.8000 + 4 C3 C2 C2 C2 -0.6100 7.0000 0.0000 + 4 C3 C1 C1 C2 0.0000 0.0010 0.0000 + 4 C3 C1 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 H1 0.0000 0.0010 0.0000 + 4 C1 C1 C1 C1 0.0000 0.0010 0.0000 + 4 H1 C2 C2 C3 0.0000 2.0000 0.0000 + 4 H1 C2 C2 C2 0.0000 1.5500 0.0000 + 4 H1 C3 C2 C1 0.0000 0.0000 -0.2400 + 4 H1 C3 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C2 C2 C2 0.0000 1.5500 0.0000 + 4 C2 C2 C2 C3 0.0000 1.7000 0.0000 + 4 C2 C2 C2 C1 0.0000 15.0000 0.0000 + 4 C2 C3 C2 C2 0.2500 -0.6500 0.6000 + 4 C2 C2 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 C2 0.0000 0.0010 0.0000 + 4 C1 C3 C3 H1 0.0000 0.0000 0.5600 + 4 C1 C3 C2 H1 0.0000 0.0000 0.7800 + 4 C1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 C1 C3 C2 C3 0.0000 0.0000 0.7800 + 4 C1 C3 C2 C2 0.0000 0.0000 0.1000 + 4 C1 C3 C3 C1 1.0000 0.0000 0.0930 + 4 C3 C3 C3 O3 0.2000 0.0000 0.3000 + 4 C3 C3 O3 C3 0.4500 0.0500 0.7570 + 4 C3 C3 C2 O3 -0.4000 1.0000 0.0000 + 4 C3 C3 O3 C2 0.0000 0.0000 0.4000 + 4 C3 C2 O3 C3 2.3000 4.0000 0.0000 + 4 C2 C3 C3 O3 0.0000 0.0000 0.1800 + 4 C2 C3 O3 C3 0.0000 0.0000 0.4030 + 4 O3 C3 C2 C3 0.0000 0.0000 0.0000 + 4 C3 C2 C2 O3 0.0000 1.6000 0.0000 + 4 C3 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C2 C3 C2 O3 0.0000 0.0000 0.0000 + 4 C2 C2 O3 C3 3.5300 2.3000 -3.5300 + 4 O3 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 C2 O3 0.0000 16.2500 0.3000 + 4 C2 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C1 C3 C3 O3 0.0000 -0.4000 0.1800 + 4 H1 C3 C3 O3 0.0000 0.0000 0.3000 + 4 H1 C3 C2 O3 0.0000 0.0000 0.2000 + 4 H1 C3 O3 C3 0.0000 0.0000 0.6800 + 4 H1 C3 O3 C2 0.0000 0.0000 0.5300 + 4 H1 C2 O3 C3 3.0000 3.1000 0.0000 + 4 O3 C3 C2 H1 0.0000 0.0000 0.0000 + 4 H1 C2 C2 O3 0.0000 1.4000 0.0000 + 4 H1 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C3 C3 O3 O3 0.0000 0.0000 0.3550 + 4 C3 O3 O3 C3 2.6100 -2.5500 0.8450 + 4 O3 C3 C3 O3 1.0000 -2.0000 0.3000 + 4 O3 C3 O3 C3 1.2500 -3.0000 0.8500 + 4 O3 C2 C2 O3 -2.0000 16.2500 0.0000 + 4 O3 C3 C2 O3 3.5500 -0.0200 -2.0900 + 4 O3 C3 O3 H1 0.7000 -2.3500 0.2000 + 4 O3 C3 O3 O3 0.0000 0.0000 0.4030 + 4 H1 C3 O3 O3 0.5000 0.0000 0.7750 + 4 C0 C3 C2 O2 0.0000 0.0000 0.0000 + 4 C3 C3 C2 O2 -0.4570 1.1060 -0.1600 + 4 C3 C2 C2 O2 2.1200 15.0000 0.0000 + 4 C3 C2 C2 OM 0.0000 1.7000 0.0000 + 4 C2 C3 C2 O2 0.0000 0.0000 -0.3500 + 4 C2 C2 C2 O2 0.0000 1.6500 0.0000 + 4 C2 C2 C2 OM 0.0000 3.0000 0.0000 + 4 H1 C3 C2 OM 0.0000 0.0000 0.0000 + 4 C0 C3 C2 OM 0.0000 0.0000 0.0000 + 4 H1 C3 C2 O2 -0.1540 0.0440 -0.0860 + 4 H1 C2 C2 O2 0.0000 1.7000 0.0000 + 4 H1 C2 C2 N2 0.0000 1.8000 0.0000 + 4 O3 C3 C2 O2 -0.4200 2.3300 0.6400 + 4 O2 C2 O3 C3 0.0000 6.0000 0.0000 + 4 O2 C2 O3 C2 -1.6600 8.9800 0.0000 + 4 C3 C3 C3 N3 -0.3020 0.6960 0.4990 + 4 C3 C3 N3 C3 0.9580 -0.1550 0.7660 + 4 C3 C3 N3 C2 0.0000 0.0000 0.4500 + 4 C2 C3 C3 N3 0.0000 0.0000 0.1800 + 4 C2 C3 N3 C3 0.0000 0.0000 0.0000 + 4 N3 C3 C2 C3 0.0000 0.0000 0.0000 + 4 N3 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 N3 C3 -1.6500 3.2000 0.0000 + 4 C2 C2 C2 N3 0.0000 9.0000 0.0000 + 4 H1 C3 C3 N3 0.0000 0.0000 0.3740 + 4 H1 C3 N3 C3 0.0720 -0.0120 0.5630 + 4 H1 C3 N3 C2 0.0000 0.0000 0.6500 + 4 H1 C2 N3 C3 1.6700 1.6000 0.0000 + 4 N3 C3 C2 H1 0.0000 0.0000 0.0000 + 4 H1 C2 C2 N3 0.0000 9.0000 0.0000 + 4 O3 C3 C3 N3 0.0000 -3.2200 1.0000 + 4 N3 C3 C2 O2 0.0000 0.0000 0.0000 + 4 C3 C3 N3 N3 -0.2000 0.7300 0.8000 + 4 C3 N3 N3 C3 0.9000 -6.8000 0.2100 + 4 N3 C3 C3 N3 -0.0690 -1.2670 1.3800 + 4 N3 C3 N3 C3 0.0000 0.0000 0.3500 + 4 C2 C3 N3 N3 0.0000 0.0000 0.0000 + 4 H1 C3 N3 N3 0.0000 0.0000 0.5200 + 4 N3 C3 N3 N3 0.0000 0.0000 0.3500 + 4 C3 C3 C3 N2 0.0000 0.0000 0.4000 + 4 C3 C3 N2 C3 0.0000 0.0000 0.9100 + 4 C3 C3 N2 C2 0.0000 0.0000 0.0000 + 4 C2 C3 C3 N2 0.0000 0.0000 0.0000 + 4 C3 C3 C2 N2 0.7000 -1.1000 0.3000 + 4 C3 C2 N2 C3 1.1000 3.8000 0.0000 + 4 C3 C2 N2 H3 0.0000 3.8000 0.0000 + 4 C3 C2 C2 N2 0.0000 2.5000 0.0000 + 4 C2 C3 N2 C3 0.0000 0.0000 0.4570 + 4 C2 C2 N2 C3 0.0000 5.0000 0.0000 + 4 C2 C2 C2 N2 0.0000 1.8000 0.0000 + 4 C2 C3 N2 C2 2.3000 -1.2000 0.8000 + 4 H1 C3 C3 N2 0.0000 0.0000 0.5000 + 4 H1 C3 N2 C3 0.0000 0.0000 0.4600 + 4 H1 C3 N2 C2 0.0000 0.0000 0.0100 + 4 H1 C3 C2 N2 0.0000 0.0000 0.2300 + 4 H1 C2 N2 C3 1.0000 3.9000 0.0000 + 4 O3 C3 C3 N2 0.0000 0.0000 0.0000 + 4 N2 C3 C2 O3 0.0000 0.8000 1.5000 + 4 O2 C2 N2 C3 -0.9000 12.0000 0.0000 + 4 N2 C3 C2 O2 0.1000 0.7000 2.1000 + 4 O2 C2 N2 C2 0.6000 1.3000 0.0000 + 4 N3 C3 C2 N2 0.0000 0.0000 0.0000 + 4 N2 C2 N2 C3 0.0000 0.0000 0.0000 + 4 N2 C3 C2 N2 -0.7000 0.7000 0.2000 + 4 N2 C2 N2 C2 0.8000 1.3000 0.0000 + 4 C3 C3 C3 F0 0.0000 -0.0860 0.9300 + 4 F0 C3 C2 C2 1.2430 1.4450 -1.2430 + 4 C2 C2 C2 F0 0.0000 15.0000 0.0000 + 4 F0 C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 F0 0.0000 0.0000 0.3510 + 4 F0 C3 C2 H1 0.8480 0.0000 0.0000 + 4 H1 C2 C2 F0 0.0000 15.0000 0.0000 + 4 O3 C3 C3 F0 0.0000 -1.4000 0.1800 + 4 F0 C3 C2 O2 0.0000 4.0000 0.0000 + 4 F0 C3 C3 F0 -0.1000 -2.0000 0.2000 + 4 F0 C2 C2 F0 -2.3000 15.5000 0.0000 + 4 C3 C3 C3 Cl 0.0000 -0.2500 0.5500 + 4 C3 C2 C2 Cl 0.3200 15.5000 0.0000 + 4 Cl C3 C2 C2 0.5000 0.3000 -0.5000 + 4 C2 C2 C2 Cl 0.0000 15.0000 0.0000 + 4 Cl C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 Cl 0.0000 0.0000 0.4060 + 4 Cl C3 C2 H1 1.5000 0.0000 0.0000 + 4 H1 C2 C2 Cl 0.0000 15.0000 0.0000 + 4 O3 C3 C3 Cl 0.0000 0.2000 0.1800 + 4 Cl C3 O3 C3 0.5000 -0.4200 0.0000 + 4 O3 C2 C2 Cl -0.5000 15.5000 0.0000 + 4 Cl C3 C2 O2 0.0000 2.6000 0.0000 + 4 F0 C3 C3 Cl 0.0000 0.0000 0.2530 + 4 Cl C3 C3 Cl -0.2400 0.6200 0.5400 + 4 Cl C2 C2 Cl -1.6000 15.5000 0.0000 + 4 C3 C3 C3 Br 0.0000 -0.4100 1.0600 + 4 C2 C2 C2 Br 0.0000 15.0000 0.0000 + 4 Br C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 Br 0.0000 0.0000 0.3850 + 4 H1 C2 C2 Br 0.0000 15.0000 0.0000 + 4 O3 C3 C3 Br 0.0000 -1.4000 0.1800 + 4 O3 C2 C2 Br 0.0000 15.5000 0.0000 + 4 Br C3 C2 O2 0.0000 0.7800 0.0000 + 4 F0 C3 C3 Br 0.0000 0.0000 0.2530 + 4 Cl C3 C3 Br 0.0000 0.0000 0.2670 + 4 Br C3 C3 Br 0.0000 0.0000 0.0000 + 4 Br C2 C2 Br -0.8000 15.5000 0.0000 + 4 C3 C3 C3 I0 0.0000 -0.5000 0.2670 + 4 I0 C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 I0 0.0000 0.0000 0.2670 + 4 O3 C3 C3 I0 0.0000 0.0000 0.0000 + 4 I0 C1 C2 O2 0.0000 0.0000 -0.0170 + 4 C3 C3 C3 SX 0.0000 0.2000 0.4000 + 4 C3 C3 SX C3 -0.4400 -0.2600 0.6000 + 4 C2 C3 C3 SX 0.0000 0.0000 0.4830 + 4 C2 C3 SX C3 0.0000 0.0000 0.4830 + 4 SX C3 C2 C3 0.0000 0.0000 0.0000 + 4 SX C3 C2 C2 0.0000 0.0000 0.1000 + 4 H1 C3 C3 SX 0.0000 0.0000 0.5400 + 4 H1 C3 SX C3 0.0000 0.0000 0.6600 + 4 SX C3 C2 H1 0.0000 0.0000 0.1000 + 4 O3 C3 C3 SX -0.7000 0.8000 -0.1000 + 4 SX C3 C2 O2 0.0000 0.0000 0.0000 + 4 N2 C3 C3 SX 0.0000 0.0000 0.1000 + 4 C3 C3 SX SX -0.2000 0.0000 0.0000 + 4 C3 SX SX C3 1.8500 -7.5550 2.3400 + 4 H1 SX SX C3 0.8500 -6.6850 0.7500 + 4 SX C3 C3 SX 1.2500 -0.3000 0.0000 + 4 SX C3 SX C3 0.0000 -0.9000 0.3000 + 4 C2 C3 SX SX -0.3000 0.0000 0.1000 + 4 H1 C3 SX SX 0.3000 0.0000 0.6000 + 4 SX C3 SX SX 0.2000 0.0000 0.1000 + 4 C3 C3 SX O2 -0.2350 -0.1500 0.1750 + 4 H1 C3 SX O2 0.0000 0.0000 0.1750 + 4 SX C3 SX O2 0.0000 0.0000 0.0000 + 4 C3 C3 C3 Si 0.0000 0.0000 0.5000 + 4 C3 C3 Si C3 0.0000 0.0000 0.1670 + 4 C3 C3 C2 Si 0.0000 0.0000 0.3500 + 4 C3 C3 Si C2 0.0000 0.0000 0.1670 + 4 C3 C2 Si C3 0.0000 0.0000 0.3500 + 4 C2 C3 C3 Si 0.0000 0.0000 0.1670 + 4 C2 C3 Si C3 0.0000 0.0000 0.1670 + 4 C3 C2 C2 Si 0.0000 6.4500 0.0000 + 4 C3 C2 Si C2 -0.4400 -0.2400 0.0600 + 4 C2 C3 Si C2 0.0000 0.0000 0.4000 + 4 C2 C2 Si C3 -0.3000 0.3000 0.0000 + 4 Si C3 C2 C2 -0.7500 0.0000 0.5050 + 4 C2 C2 C2 Si 0.0000 6.4500 0.0000 + 4 C2 C2 Si C2 0.0000 0.0000 0.2320 + 4 C3 C3 Si H1 0.0000 0.0000 0.2720 + 4 H1 C3 C3 Si 0.0000 0.0000 0.2250 + 4 H1 C3 Si C3 0.0000 0.0000 0.1950 + 4 C2 C3 Si H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si C2 0.0000 0.0000 0.1170 + 4 H1 C2 Si C3 0.0000 0.0000 0.7170 + 4 Si C3 C2 H1 0.0000 0.0000 0.7170 + 4 C2 C2 Si H1 0.3000 0.0000 0.0000 + 4 H1 C2 C2 Si 0.0000 6.4500 0.0000 + 4 H1 C2 Si C2 0.0000 0.0000 0.6000 + 4 H1 C3 Si H1 0.0000 0.0000 0.1760 + 4 H1 C2 Si H1 0.0000 0.0000 0.5200 + 4 C3 C3 O3 Si 0.0000 0.0000 0.4000 + 4 C3 C3 Si O3 0.0000 0.0000 0.1670 + 4 C3 O3 Si C3 0.0000 0.0000 0.2300 + 4 C3 O3 Si H1 0.0000 0.0000 0.3200 + 4 H1 C3 O3 Si 0.0000 0.0000 0.4000 + 4 H1 C3 Si O3 0.0000 0.0000 0.2100 + 4 C3 O3 Si O3 0.0000 0.0000 0.1500 + 4 C3 C3 Si Si 0.0000 0.0000 0.3000 + 4 C3 Si Si C3 0.0000 0.0000 0.1070 + 4 Si C3 C3 Si 0.0000 0.0000 0.1670 + 4 Si C3 Si C3 0.0000 0.0000 0.1000 + 4 C3 Si Si C2 0.0070 0.2700 0.0930 + 4 C2 C2 Si Si -0.4400 -0.2400 0.0600 + 4 C2 Si Si C2 0.0000 0.0000 0.4000 + 4 Si C2 C2 Si 0.0000 6.4500 0.0000 + 4 C3 Si Si H1 0.0200 0.0000 0.1270 + 4 H1 C3 Si Si 0.0000 0.0000 0.2700 + 4 Si C3 Si H1 0.0000 0.0000 0.1670 + 4 C2 Si Si H1 0.0000 0.0000 0.4500 + 4 H1 Si Si H1 0.0000 0.0000 0.1320 + 4 Si O3 Si C3 0.0000 0.0000 0.1000 + 4 Si O3 Si H1 0.0000 0.0000 0.1000 + 4 Si O3 Si O3 0.0000 0.0000 0.1000 + 4 C3 Si Si Si 0.0000 0.0000 0.3500 + 4 H1 Si Si Si 0.0000 0.0000 0.0700 + 4 Si Si Si Si 0.0000 0.0000 0.1250 + 4 C3 C3 O3 H2 0.4000 0.0000 0.1000 + 4 C2 C3 O3 H2 0.8000 0.0000 0.0900 + 4 C2 C2 O3 H2 2.0000 1.7000 -2.0000 + 4 H1 C3 O3 H2 0.0000 0.0000 0.2000 + 4 C3 O3 O3 H2 1.6550 -2.0050 0.5450 + 4 O3 C3 O3 H2 0.0000 0.0000 0.0000 + 4 H2 O3 O3 H2 -0.8000 -1.9450 -0.1000 + 4 C3 C3 N3 H3 0.0730 -0.4220 0.3270 + 4 C2 C3 N3 H3 0.0000 0.0000 0.0000 + 4 C2 C2 N3 H3 0.0000 2.5000 0.0000 + 4 H1 C3 N3 H3 0.1210 -0.6480 0.1990 + 4 H1 C2 N3 H3 0.0000 3.3000 0.0000 + 4 C3 N3 N3 H3 2.0000 -8.5000 0.8000 + 4 N3 C3 N3 H3 0.0000 0.0000 0.0000 + 4 N3 N3 N3 H3 0.0250 0.0000 0.0000 + 4 H3 N3 N3 H3 1.8000 -9.6800 0.2100 + 4 C3 C2 O3 H2 0.0000 0.5000 0.0000 + 4 H1 C2 O3 H2 0.0000 0.0000 0.0000 + 4 O2 C2 O3 H2 -3.2850 5.6000 0.0000 + 4 C3 C3 C3 PX 0.2000 0.0000 0.5000 + 4 C3 C3 PX C3 -0.1750 0.0000 0.6900 + 4 C3 C3 PX C2 -0.1200 -0.2500 0.3000 + 4 C2 C2 PX C3 0.0000 0.0000 0.4000 + 4 C2 C2 C2 PX 0.0000 16.2500 0.0000 + 4 C2 C2 PX C2 0.0000 0.2000 0.0000 + 4 C2 C3 C3 PX 0.0000 0.0000 0.4000 + 4 C3 C3 PX H1 -0.5200 -0.4000 0.6640 + 4 H1 C3 C3 PX 0.0000 0.0000 0.5000 + 4 H1 C3 PX C3 0.0500 0.0000 0.4800 + 4 H1 C3 PX C2 0.0500 0.0000 0.2000 + 4 H1 C2 C2 PX 0.0000 16.2500 0.0000 + 4 H1 C3 PX H1 0.0000 0.0000 0.4840 + 4 C3 C3 O3 PX -0.2000 4.6000 0.4500 + 4 C2 C2 O3 PX 0.1000 4.6000 0.0000 + 4 H1 C3 O3 PX 0.0000 0.0000 0.5300 + 4 H1 C2 O3 PX -0.1000 2.0000 0.0000 + 4 C3 O3 PX O3 0.0000 0.0000 0.4000 + 4 C2 O3 PX O3 0.2000 0.0000 -0.3000 + 4 C3 C3 N2 H3 0.0000 0.0000 0.0100 + 4 C2 C3 N2 H3 0.0000 0.0000 0.3000 + 4 H1 C3 N2 H3 0.0000 0.0000 0.0800 + 4 H1 C2 N2 H3 0.0000 4.6000 0.0000 + 4 O2 C2 N2 H3 1.0000 4.1000 0.0000 + 4 N2 C2 N2 H3 0.0000 0.0000 0.0000 + 4 C3 C3 C3 CR 0.1700 0.2700 0.0930 + 4 C3 C3 CR C3 0.4000 0.0300 0.5000 + 4 C3 C3 CR H1 0.0000 0.2000 0.2000 + 4 H1 C3 C3 CR 0.0000 0.0000 0.1000 + 4 H1 C3 CR C3 0.0000 0.0000 0.3400 + 4 H1 C3 CR H1 0.0000 0.0000 0.2500 + 4 CR C3 C3 CR 0.2000 0.2700 0.0900 + 4 C3 C3 N2 CP 0.0000 0.0000 0.6000 + 4 H1 C3 N2 CP 0.0000 0.0000 0.1000 + 4 C3 N2 CP N2 0.0000 4.5000 0.0000 + 4 H3 N2 CP N2 0.0000 4.5000 0.0000 + 4 C3 C3 C3 N5 0.1000 0.4000 0.5000 + 4 C3 C3 N5 C3 -0.2000 0.7300 0.8000 + 4 C2 C3 C3 N5 0.0000 0.0000 0.1800 + 4 C2 C3 N5 C3 0.0000 0.0000 0.0000 + 4 C3 C2 C2 N5 0.0000 15.0000 0.0000 + 4 C3 C2 N5 C2 0.0000 10.0000 0.0000 + 4 N5 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 C2 N5 1.0000 15.0000 0.0000 + 4 C2 C2 N5 C2 0.0000 10.0000 0.0000 + 4 H1 C3 C3 N5 -0.1500 0.0000 0.1500 + 4 H1 C3 N5 C3 0.0000 0.0000 0.5200 + 4 H1 C3 C2 N5 0.0000 0.0000 -0.2400 + 4 H1 C3 N5 C2 0.0000 0.0000 -0.2400 + 4 H1 C2 N5 C3 0.0000 10.0000 0.0000 + 4 H1 C2 C2 N5 0.0000 15.0000 0.0000 + 4 H1 C2 N5 C2 0.0000 10.0000 0.0000 + 4 O3 C3 C3 N5 0.0000 -0.6000 0.3000 + 4 N5 C3 C2 O2 0.0000 0.0000 0.1000 + 4 N3 C3 N5 C3 0.0000 0.0000 0.3500 + 4 N5 C3 C2 N2 0.0000 0.0000 0.1000 + 4 SX C3 C3 N5 0.0000 0.0000 0.1000 + 4 C3 C3 N5 H4 0.0000 0.1200 0.1000 + 4 C2 C3 N5 H4 0.0000 0.0000 0.2000 + 4 H1 C3 N5 H4 0.0000 0.0000 0.2500 + 4 C3 C3 C3 N4 0.0000 0.0000 0.8000 + 4 C2 C2 C2 N4 0.0000 8.0000 0.0000 + 4 H1 C3 C3 N4 0.0000 0.0000 0.3000 + 4 H1 C2 C2 N4 0.0000 8.5000 0.0000 + 4 C3 C3 N4 O2 0.0000 0.6100 0.0000 + 4 C2 C2 N4 O2 0.0000 1.0000 0.0000 + 4 H1 C3 N4 O2 0.0000 0.0000 0.0600 + 4 H1 C2 N4 O2 0.0000 1.3000 0.0000 + 4 C3 C3 N4 OM 0.0000 0.6100 0.0000 + 4 C2 C2 N4 OM 0.0000 1.3000 0.0000 + 4 H1 C3 N4 OM 0.0000 0.0000 0.0600 + 4 H1 C2 N4 OM 0.0000 1.3000 0.0000 + 4 N4 C2 C2 N4 0.0000 10.0000 0.0000 + 4 O2 C2 C2 O2 0.0000 0.1000 0.0000 + 4 C2 C2 SX C3 0.0000 1.8000 0.0000 + 4 O2 C2 C2 00 0.0000 0.1000 0.0000 + 4 00 C2 C2 00 0.0000 15.0000 0.0000 + 4 00 C2 N3 00 0.0000 0.0000 0.0000 + 4 O2 C2 N2 00 0.0000 4.5000 0.0000 + 4 00 C2 N2 00 0.0000 10.0000 0.0000 + 4 00 C3 SX 00 0.0000 0.0000 0.5000 + 4 00 C2 N4 00 0.0000 2.0000 0.0000 + 4 00 C2 Si 00 0.0000 0.0000 0.0000 + 4 00 C2 C3 Br 0.0000 0.0000 0.0000 + 4 00 C3 C3 Br 0.0000 0.0000 0.0000 + 4 00 00 C3 Br 0.0000 0.0000 0.2000 + 4 00 C2 C3 00 0.0000 0.0000 -0.2000 + 4 C3 C2 C3 H1 0.7500 -0.2500 0.0000 + 4 C3 C2 C3 C3 1.5000 -0.5000 0.5000 + 4 C3 C2 C2 00 0.0000 -0.5000 0.0000 + 4 O2 C2 O3 00 -1.7000 9.0000 0.0000 + 4 OM C2 C3 00 0.0000 0.0000 0.0000 + 4 00 C3 C3 00 0.0000 0.0000 0.3500 + 4 00 C2 O2 00 0.0000 15.0000 0.0000 + 4 00 C2 O3 00 0.0000 1.5000 0.0000 + 4 00 C3 O3 00 0.0000 0.0000 0.5000 + 4 N2 C2 N2 00 0.0000 4.0000 0.0000 + 4 00 C3 N3 00 0.0000 0.0000 0.3500 + 4 00 C3 N2 00 0.0000 0.0000 0.4000 + 4 00 N3 N3 00 0.0000 0.0000 0.0000 + 4 00 N2 N2 00 0.0000 10.0000 0.0000 + 4 00 C3 N4 00 0.0000 0.0000 0.0000 + 4 00 C3 N5 00 0.0000 0.0000 0.5000 + 4 00 C3 PX 00 0.0000 0.0000 0.3500 + 4 00 C2 PX 00 0.0000 0.0000 0.0000 + 4 00 O3 PX 00 0.0000 0.0000 1.0000 + 4 00 O3 Si 00 0.0000 0.0000 0.2000 + 4 00 N3 Si 00 0.0000 0.0000 0.2000 + 4 00 N2 Si 00 0.0000 0.0000 0.2000 + 4 00 Si Si 00 0.0000 0.0000 0.1000 + 4 00 C2 SX 00 0.0000 0.6000 0.0000 + 4 00 O3 SX 00 0.0000 0.0000 0.2500 + 4 00 N3 SX 00 0.0000 0.0000 0.2500 + 4 00 N2 SX 00 0.0000 0.0000 0.0000 + 4 00 SX SX H1 0.0000 -7.0000 0.0000 + 4 00 SX SX 00 0.0000 -4.0000 0.0000 + 4 00 C1 00 00 0.0000 0.0000 0.0000 + 4 C2 O2 00 00 0.0000 0.8000 0.0000 + 4 C2 00 00 00 0.0000 0.0500 0.0000 + 4 CP 00 00 00 0.0000 0.8000 0.0000 + 4 00 RH PX 00 0.0000 0.0000 0.0000 + 4 00 RH HX 00 0.0000 0.0000 0.0000 + 4 00 RH C2 00 0.0000 0.0000 0.0000 + 4 RH HX C2 00 0.0000 0.0000 0.0000 + 4 HX C2 00 00 0.0000 0.0000 0.0000 + 4 C0 C2 C2 RH 0.0000 0.0000 0.0000 + 4 H1 C2 C2 RH 0.0000 0.0000 0.0000 + 4 HX C2 C2 RH 0.0000 0.0000 0.0000 + 4 RH C2 C2 O2 0.0000 0.0000 0.0000 + 4 RH C2 C2 O3 0.0000 0.0000 0.0000 + 4 RH C2 C2 N2 0.0000 0.0000 0.0000 + 4 RH C2 RH H0 0.0000 0.0000 0.0000 + 4 RH C2 RH N2 0.0000 0.0000 0.0000 + 4 RH C2 N2 00 0.0000 0.0000 0.0000 + 4 RH PX C2 C0 0.0000 0.0000 0.0000 +-3 +-6 + C1 1.9400 0.0560 0.0000 0000 O 1 + C2 1.9400 0.0560 0.0000 0000 O 1 + C2 1.9600 0.0560 0.0000 0000 O 1 + C3 2.0400 0.0270 0.0000 0000 O 1 + CP 1.9400 0.0560 0.0000 0000 O 1 + CR 1.9600 0.0560 0.0000 0000 O 1 + O2 1.8200 0.0590 0.0000 0000 O 1 + O3 1.8200 0.0590 0.0000 0000 O 1 + OM 1.8200 0.0590 0.0000 0000 O 1 + OP 1.8200 0.0590 0.0000 0000 O 1 + OQ 1.8200 0.0590 0.0000 0000 O 1 + H1 1.6200 0.0200 0.0000 0000 O 1 + H1 1.6200 0.0200 -0.0770 0000 O 1 + H2 1.6000 0.0160 0.0000 0000 O 1 + H3 1.6000 0.0150 0.0000 0000 O 1 + H3 1.6000 0.0180 0.0000 0000 O 1 + H4 1.6000 0.0340 0.0000 0000 O 1 + N1 1.9300 0.0430 0.0000 0000 O 1 + N2 1.9300 0.0430 0.0000 0000 O 1 + N3 1.9300 0.0430 0.0000 0000 O 1 + N4 1.9300 0.0430 0.0000 0000 O 1 + N5 1.9300 0.0430 0.0000 0000 O 1 + B2 2.1500 0.0140 0.0000 0000 O 1 + B3 2.1500 0.0140 0.0000 0000 O 1 + SX 2.1500 0.2020 0.0000 0000 O 1 + PX 2.2200 0.1680 0.0000 0000 O 1 + F0 1.7100 0.0750 0.0000 0000 O 1 + Cl 2.0700 0.2400 0.0000 0000 O 1 + Br 2.2200 0.3200 0.0000 0000 O 1 + I0 2.3600 0.4240 0.0000 0000 O 1 + Si 2.2900 0.1400 0.0000 0000 O 1 + Z0 2.0000 0.6300 0.0000 0000 O 1 + RH 2.6900 0.1400 0.0000 0000 O 1 + H5 1.6200 0.0200 -0.0770 0000 O 1 + H6 1.6200 0.0200 -0.0770 0000 O 1 + H7 1.6200 0.0200 -0.0770 0000 O 1 + PD 1.7000 0.4140 0.0000 0000 O 1 + END OF NONBONDED INTERACTIONS +-2 diff --git a/benchmarks/pd-1,4-conjugate-addition/from-published/validation_results.json b/benchmarks/pd-1,4-conjugate-addition/from-published/validation_results.json new file mode 100644 index 0000000..2251778 --- /dev/null +++ b/benchmarks/pd-1,4-conjugate-addition/from-published/validation_results.json @@ -0,0 +1,86 @@ +{ + "provenance": { + "generator": "scripts/regenerate_convergence_results.py", + "timestamp_utc": "2026-05-26T20:04:20.101990+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-conjugate --ratio-tol none --output-dir /home/eric/repos/q2mm-data/benchmarks --log-level INFO", + "q2mm": { + "git_sha": "8c7f898f0ea3a3de4db3ecc55f95c95942c8f396", + "git_dirty": false + }, + "q2mm_data": { + "git_sha": "65faf9591f54d86de83792f9ca6d98e04e460162", + "git_dirty": false + }, + "ratio_tol": null, + "maxiter": 500, + "skip_optimization": false, + "devices": { + "jax_devices": [ + "cuda:0" + ], + "openmm_platforms": [ + "Reference", + "CPU", + "CUDA" + ] + } + }, + "result": { + "system": "pd-conjugate", + "n_molecules": 10, + "n_active_params": 340, + "initial_obj_score": 8608266.09855352, + "initial_jaxloss": 8477316.947016843, + "ratio": 0.9847879758783618, + "ratio_status": "ok_bypassed", + "ratio_passes": true, + "seminario": { + "bond_length": { 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0.4118643459048713, + "mae": 0.3185171034699505 + } + } + } +} diff --git a/benchmarks/pd-allyl-amination/convergence/paper_metrics.json b/benchmarks/pd-allyl-amination/convergence/paper_metrics.json index 4f9ae31..9cb7037 100644 --- a/benchmarks/pd-allyl-amination/convergence/paper_metrics.json +++ b/benchmarks/pd-allyl-amination/convergence/paper_metrics.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T04:11:21.462827+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --n-evals 10 --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T16:30:36.957374+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": 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"_total_refs": 4843 } } diff --git a/benchmarks/pd-allyl-amination/convergence/pd-allyl_optimized.fld b/benchmarks/pd-allyl-amination/convergence/pd-allyl_optimized.fld index 854a238..63b0b07 100644 --- a/benchmarks/pd-allyl-amination/convergence/pd-allyl_optimized.fld +++ b/benchmarks/pd-allyl-amination/convergence/pd-allyl_optimized.fld @@ -1,6 +1,6 @@ C OPT OPT Generated 9 AUTO - 1 C0 Pd 2.1050 1.1549 + 1 C0 Pd 1.9997 1.3859 1 C0 Pd 2.1805 1.7263 1 Pd Pd 2.7857 0.9661 1 C0 C0 1.4082 5.5257 @@ -19,30 +19,30 @@ 1 C3 Pd 1.8392 3.6319 1 C2 Pd 1.8390 3.2709 1 H1 Pd 1.4138 3.5396 - 1 NX Pd 2.2482 1.5540 - 1 H3 N3 1.0203 6.9649 - 1 C3 N3 1.4570 3.2351 - 1 C3 N2 1.4765 2.9993 - 1 C2 N2 1.3283 6.8499 + 1 NX Pd 2.3606 1.2432 + 1 H3 N3 1.0713 6.9653 + 1 C3 N3 1.9569 6.2325 + 1 C3 N2 1.3937 0.1500 + 1 C2 N2 1.3899 0.3723 1 C0 Pd 1.9668 1.9093 1 C0 H3 1.0195 7.0392 1 C0 C3 1.4280 3.2872 1 N2 Pd 2.2505 1.3186 - 1 C2 N2 1.2712 13.0304 - 1 C3 N2 1.4724 7.9650 - 1 C2 O3 1.3235 3.4594 - 1 C3 O3 1.4373 6.6772 + 1 C2 N2 1.3239 0.4654 + 1 C3 N2 1.4670 0.1250 + 1 C2 O3 1.3061 0.2227 + 1 C3 O3 1.3678 0.2558 1 C0 N2 1.4017 3.4671 1 C0 O3 1.5151 2.5941 - 1 C3 O3 1.4440 5.1648 + 1 C3 O3 1.4398 0.2132 1 N2 Pd 2.1362 2.0971 - 1 C2 N2 1.2849 5.2132 - 1 C2 N2 1.3748 2.3660 + 1 C2 N2 1.3239 0.4654 + 1 C2 N2 1.3239 0.4654 1 C2 O2 1.3209 3.4162 1 C0 C2 1.4017 3.4671 1 C2 O2 1.3649 3.4196 1 C0 C2 1.5151 2.5941 - 1 C2 C2 1.3629 5.2176 + 1 C2 C2 1.4746 0.4650 1 C3 C3 1.5177 4.4900 1 C3 C3 1.5177 4.4900 1 C3 C3 1.5197 4.4900 @@ -229,13 +229,13 @@ 1 C2 RH 2.2091 1.7138 1 C2 HX 1.7492 21.9463 1 C2 C2 1.4281 4.1874 - 2 C0 Pd C0 38.9045 1.4600 + 2 C0 Pd C0 40.8497 1.1680 2 C0 Pd Pd 62.8828 5.3921 2 C0 Pd Pd 31.1956 1.7451 - 2 C0 C0 Pd 72.7904 0.8498 + 2 C0 C0 Pd 76.4299 0.6798 2 C3 C0 Pd 113.7095 1.3544 2 C2 C0 Pd 114.0944 2.0150 - 2 H1 C0 Pd 109.1846 0.5439 + 2 H1 C0 Pd 103.7257 0.4351 2 C0 C0 C3 126.5077 0.8136 2 C0 C0 C2 124.2861 0.9957 2 C0 C0 H1 119.3245 0.6145 @@ -277,17 +277,17 @@ 2 N2 C2 Pd 123.2000 0.5056 2 C3 O3 Pd 125.0000 0.5000 2 C2 O3 Pd 119.1945 0.2148 - 2 C0 Pd NX 165.3555 0.9410 + 2 C0 Pd NX 157.0877 0.7528 2 C0 Pd NX 125.5870 0.1109 2 NX Pd Pd 107.4003 1.3995 2 NX Pd Pd 85.7407 0.1102 - 2 H3 N3 Pd 97.0157 0.1008 - 2 C3 N3 Pd 109.6212 1.4005 - 2 H3 N3 H3 112.9797 0.1956 + 2 H3 N3 Pd 101.8665 0.1210 + 2 C3 N3 Pd 115.1023 1.6806 + 2 H3 N3 H3 118.6280 0.1565 2 C3 N3 C3 108.5030 1.1415 2 C3 N2 Pd 112.1510 0.3768 2 C2 N2 Pd 123.3410 0.9884 - 2 C2 N2 C3 119.0919 0.1070 + 2 C2 N2 C3 104.9036 0.2309 2 C0 Pd Pd 154.9079 0.1015 2 C0 Pd C0 106.5349 0.9533 2 C0 Pd H1 93.3978 0.6182 @@ -297,22 +297,22 @@ 2 C0 C0 Pd 111.0857 1.3239 2 C2 N2 Pd 130.6086 0.5693 2 C3 N2 Pd 121.7180 0.0001 - 2 C2 N2 C3 107.8071 0.8095 - 2 N2 C2 O3 116.3343 0.6847 - 2 C2 C2 N2 126.4541 0.5377 - 2 C3 C2 N2 128.9152 0.3205 - 2 C2 C2 O3 118.5661 1.6642 + 2 C2 N2 C3 110.4248 0.1924 + 2 N2 C2 O3 122.7304 0.2326 + 2 C2 C2 N2 126.5788 0.1973 + 2 C3 C2 N2 118.0144 0.1621 + 2 C2 C2 O3 124.2436 0.1977 2 C3 O3 O3 118.5277 0.4449 - 2 C2 O3 C3 112.6583 0.4766 - 2 C3 C3 O3 104.1000 0.6197 + 2 C2 O3 C3 101.9364 0.1615 + 2 C3 C3 O3 112.5790 0.1499 2 C2 N2 Pd 124.4931 0.6121 2 C2 N2 Pd 125.2020 2.3231 - 2 C2 N2 C2 103.2033 3.3837 + 2 C2 N2 C2 109.1865 0.1760 2 N2 C2 O2 117.9564 2.4061 - 2 C2 C2 N2 130.4264 0.2869 - 2 C3 C2 N2 129.6924 0.1347 - 2 C2 C2 N2 104.1390 1.2007 - 2 C3 C2 N2 121.5451 2.7335 + 2 C2 C2 N2 120.5512 0.1644 + 2 C3 C2 N2 124.2257 0.2026 + 2 C2 C2 N2 120.5512 0.1644 + 2 C3 C2 N2 124.2257 0.2026 2 C2 C2 O2 117.3913 1.8003 2 C3 C2 O2 120.5687 1.0388 2 C2 O2 C2 107.6874 2.1853 @@ -603,8 +603,8 @@ 4 Pd Pd C0 00 0.0000 0.0000 0.0000 4 00 Pd Pd 00 0.0000 0.0000 0.0000 4 00 C0 C0 00 0.0000 0.0000 0.0000 - 4 H1 C0 C0 Pd 0.0000 0.8902 0.0000 - 4 C0 C0 C0 Pd 0.0000 1.7993 0.0000 + 4 H1 C0 C0 Pd -39.9995 -40.0000 39.9993 + 4 C0 C0 C0 Pd 39.9997 -40.0000 -39.9996 4 H1 C0 C0 H1 0.0000 0.0000 0.0000 4 C0 C0 C0 H1 0.0000 0.0000 0.0000 4 H1 C0 C0 C0 0.0000 0.0000 0.0000 @@ -612,53 +612,53 @@ 4 00 C0 C2 00 0.0000 0.0000 0.0000 4 00 C0 C3 00 0.0000 0.0000 0.0000 4 00 C0 Pd 00 0.0000 0.0000 0.0000 - 4 C0 C0 Pd C2 0.0000 -0.1061 0.0000 - 4 C0 C0 Pd C3 0.0000 0.0000 1.4557 - 4 C0 C0 Pd H1 0.0000 4.0945 0.0000 - 4 Pd C0 Pd C2 0.0000 0.8770 -0.9674 - 4 Pd C0 Pd C3 0.0000 1.1033 0.0000 - 4 Pd C0 Pd H1 0.0000 0.0000 -0.8015 + 4 C0 C0 Pd C2 39.9996 39.9991 -40.0000 + 4 C0 C0 Pd C3 39.9996 39.9991 -40.0000 + 4 C0 C0 Pd H1 0.0000 0.0000 0.0000 + 4 Pd C0 Pd C2 0.0000 0.0000 0.0000 + 4 Pd C0 Pd C3 0.0000 0.0000 0.0000 + 4 Pd C0 Pd H1 0.0000 0.0000 0.0000 4 00 C0 Pd Pd 0.0000 0.0000 0.0000 4 C0 C0 C2 C2 0.0000 0.0000 0.0000 - 4 Pd C0 C2 C2 0.0000 0.0000 0.0000 + 4 Pd C0 C2 C2 39.9997 -40.0000 -39.9996 4 00 Pd C3 00 0.0000 0.0000 0.0000 4 00 Pd C2 00 0.0000 0.0000 0.0000 4 Pd Pd C2 00 0.0000 0.0000 0.0000 4 Pd C0 00 00 0.0000 0.0000 0.0000 4 Pd Pd C0 C0 0.0000 0.0000 0.0000 - 4 Pd C0 Pd Pd 0.0000 0.0000 0.9556 - 4 C0 C0 Pd Pd 0.0000 1.9210 0.0000 + 4 Pd C0 Pd Pd 0.0000 0.0000 0.0000 + 4 C0 C0 Pd Pd 0.0000 0.0000 0.0000 4 H1 C0 Pd Pd 0.0000 0.0000 0.0000 4 Pd C0 C0 Pd 0.0000 0.0000 0.0000 4 Pd Pd C2 C2 0.0000 0.0000 0.0000 - 4 Pd Pd C2 N2 0.0000 1.0050 0.0000 - 4 Pd Pd C3 00 0.0000 0.4001 0.0000 + 4 Pd Pd C2 N2 0.0000 0.0000 0.0000 + 4 Pd Pd C3 00 0.0000 0.0000 0.0000 4 Pd Pd C3 H1 0.0000 0.0000 0.0000 - 4 Pd Pd C3 C0 0.0000 0.0000 -1.3260 - 4 Pd Pd O3 C2 0.0000 0.0000 3.0462 - 4 Pd Pd O3 C3 0.0000 0.0000 1.4410 + 4 Pd Pd C3 C0 0.0000 0.0000 0.0000 + 4 Pd Pd O3 C2 0.0000 0.0000 0.0000 + 4 Pd Pd O3 C3 0.0000 0.0000 0.0000 4 Pd O3 C0 C0 0.0000 0.0000 0.0000 - 4 NX Pd C0 C0 0.0000 4.2795 0.0000 + 4 NX Pd C0 C0 -39.9997 -40.0000 -39.9992 4 NX Pd C0 00 0.0000 0.0000 0.0000 - 4 NX Pd C0 Pd 0.0000 0.0000 1.9278 + 4 NX Pd C0 Pd 0.0000 0.0000 0.0000 4 00 Pd NX 00 0.0000 0.0000 0.0000 - 4 Pd C0 C0 NX 0.0000 1.4028 0.0000 + 4 Pd C0 C0 NX -0.9958 -4.0669 -9.4633 4 Pd N3 C3 00 0.0000 0.0000 0.0000 4 Pd N2 C3 00 0.0000 0.0000 0.0000 - 4 Pd N2 C2 C2 0.0000 1.1408 0.0000 - 4 Pd N2 C2 C3 0.0000 0.5337 0.0000 - 4 Pd N2 C2 O3 0.0000 2.8509 0.0000 - 4 N2 C2 C2 C2 0.0000 0.0000 0.0000 - 4 C0 C0 Pd C0 0.0000 0.0000 0.0000 + 4 Pd N2 C2 C2 -40.0000 40.0000 39.9997 + 4 Pd N2 C2 C3 -40.0000 40.0000 39.9997 + 4 Pd N2 C2 O3 40.0000 40.0000 -39.9997 + 4 N2 C2 C2 C2 -7.8842 40.0000 -39.9997 + 4 C0 C0 Pd C0 39.9996 39.9991 -40.0000 4 C0 Pd 00 00 0.0000 0.0000 0.0000 - 4 Pd C0 C0 00 0.0000 0.0000 -0.1909 + 4 Pd C0 C0 00 0.0000 0.0000 0.0000 4 N2 00 00 00 0.0000 0.0500 0.0000 - 4 C2 O2 C2 C2 0.0000 0.6316 0.0000 - 4 N2 C2 O2 C2 0.0000 0.4870 0.0000 + 4 C2 O2 C2 C2 0.0000 0.0000 0.0000 + 4 N2 C2 O2 C2 -39.9998 39.9998 -39.9998 4 C2 O2 C2 00 0.0000 0.0000 0.0000 4 00 C2 O2 C2 0.0000 0.0000 0.0000 4 Pd N2 C2 00 0.0000 0.0000 0.0000 - 4 Pd N2 C2 C0 0.0000 0.4468 0.0000 + 4 Pd N2 C2 C0 -40.0000 40.0000 39.9997 4 H1 C3 C3 H1 0.0000 0.0000 0.2380 4 C3 C3 C3 H1 0.0000 0.0000 0.2800 4 C3 C3 C3 C3 0.1850 0.1700 0.5200 diff --git a/benchmarks/pd-allyl-amination/convergence/per_param_comparison.md b/benchmarks/pd-allyl-amination/convergence/per_param_comparison.md new file mode 100644 index 0000000..d308029 --- /dev/null +++ b/benchmarks/pd-allyl-amination/convergence/per_param_comparison.md @@ -0,0 +1,54 @@ +## Per-parameter comparison: pd-allyl + +Published FF: `pub-pd-allyl-0lrhg36b.fld` +Optimized FF: `pd-allyl_optimized.fld` + +Matched **598** OPT rows (1196 parameter cells: eq + fc per row). + +### Summary by category + +| Category | N | Mean abs dev | Max abs dev | Median rel dev | Max rel dev | +|---|---:|---:|---:|---:|---:| +| bond eq (Å) | 229 | 0.0055 | 0.4999 | 0.00% | 34.31% | +| bond fc (mdyn/Å) | 229 | 0.2589 | 12.5650 | 0.00% | 98.43% | +| angle eq (°) | 369 | 0.3654 | 16.4122 | 0.00% | 15.76% | +| angle fc (mdyn·Å/rad²) | 369 | 0.0325 | 3.2077 | 0.00% | 115.79% | + +### Summary by chemical motif + +| Motif | Param | N | Mean abs dev | Max abs dev | Median rel dev | +|---|---|---:|---:|---:|---:| +| L-M-L angle | eq | 47 | 0.2173 | 8.2678 | 0.00% | +| L-M-L angle | fc | 47 | 0.0102 | 0.2920 | 0.00% | +| M-L bond | eq | 22 | 0.0099 | 0.1124 | 0.00% | +| M-L bond | fc | 22 | 0.0246 | 0.3108 | 0.00% | +| M-L-X angle | eq | 32 | 0.6072 | 5.4811 | 0.00% | +| M-L-X angle | fc | 32 | 0.0181 | 0.2801 | 0.00% | +| X-H bond | eq | 24 | 0.0000 | 0.0000 | 0.00% | +| X-H bond | fc | 24 | 0.0000 | 0.0000 | 0.00% | +| X-H-Y angle | eq | 75 | 0.0000 | 0.0000 | 0.00% | +| X-H-Y angle | fc | 75 | 0.0000 | 0.0000 | 0.00% | +| ligand angle | eq | 215 | 0.4892 | 16.4122 | 0.00% | +| ligand angle | fc | 215 | 0.0509 | 3.2077 | 0.00% | +| ligand bond | eq | 183 | 0.0057 | 0.4999 | 0.00% | +| ligand bond | fc | 183 | 0.3210 | 12.5650 | 0.00% | + +### Top 15 largest relative deviations + +| Rank | Kind | Param | Atoms | Pub | Optimized | Abs Δ | Rel Δ | Motif | +|---:|---|---|---|---:|---:|---:|---:|---| +| 1 | angle | fc | C2–N2–C3 | 0.1070 | 0.2309 | +0.1239 | +115.79% | ligand angle | +| 2 | bond | fc | C3–N2 | 7.9650 | 0.1250 | -7.8400 | -98.43% | ligand bond | +| 3 | bond | fc | C2–N2 | 13.0304 | 0.4654 | -12.5650 | -96.43% | ligand bond | +| 4 | bond | fc | C3–O3 | 6.6772 | 0.2558 | -6.4214 | -96.17% | ligand bond | +| 5 | bond | fc | C3–O3 | 5.1648 | 0.2132 | -4.9516 | -95.87% | ligand bond | +| 6 | bond | fc | C3–N2 | 2.9993 | 0.1500 | -2.8493 | -95.00% | ligand bond | +| 7 | angle | fc | C2–N2–C2 | 3.3837 | 0.1760 | -3.2077 | -94.80% | ligand angle | +| 8 | bond | fc | C2–N2 | 6.8499 | 0.3723 | -6.4776 | -94.56% | ligand bond | +| 9 | bond | fc | C2–O3 | 3.4594 | 0.2227 | -3.2367 | -93.56% | ligand bond | +| 10 | bond | fc | C3–N3 | 3.2351 | 6.2325 | +2.9974 | +92.65% | ligand bond | +| 11 | angle | fc | C3–C2–N2 | 2.7335 | 0.2026 | -2.5309 | -92.59% | ligand angle | +| 12 | bond | fc | C2–C2 | 5.2176 | 0.4650 | -4.7526 | -91.09% | ligand bond | +| 13 | bond | fc | C2–N2 | 5.2132 | 0.4654 | -4.7478 | -91.07% | ligand bond | +| 14 | angle | fc | C2–C2–O3 | 1.6642 | 0.1977 | -1.4665 | -88.12% | ligand angle | +| 15 | angle | fc | C2–C2–N2 | 1.2007 | 0.1644 | -1.0363 | -86.31% | ligand angle | diff --git a/benchmarks/pd-allyl-amination/convergence/validation_results.json b/benchmarks/pd-allyl-amination/convergence/validation_results.json index 53bee27..357d635 100644 --- a/benchmarks/pd-allyl-amination/convergence/validation_results.json +++ b/benchmarks/pd-allyl-amination/convergence/validation_results.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T04:11:21.462827+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --n-evals 10 --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T16:30:36.957374+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", "git_dirty": true }, - "q2mm_data": {}, - "ratio_tol": 0.15, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", + "git_dirty": true + }, + "ratio_tol": null, "maxiter": 500, - "n_evals": 10, + "ftol": 1e-12, + "fc_fraction": 0.2, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,66 +34,114 @@ "system": "pd-allyl", "n_molecules": 21, "n_active_params": 482, - "initial_obj_score": 8033002.817848861, - "initial_jaxloss": 8767039.811994178, - "ratio": 1.0913776592377546, - "ratio_status": "ok", + "starting_point": "qfuerza", + "starting_point_audit": { + "starting_point": "qfuerza", + "n_active": 482, + "n_frozen": 2744, + "by_type": { + "bond_fc": { + "qfuerza_overwritten": 11, + 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SX 102.0000 1.0000 + 2 SX C3 SX 110.0000 0.4200 + 2 C3 C3 PX 111.5000 0.4800 + 2 C2 C2 PX 120.0000 0.3800 + 2 H1 C3 PX 109.6000 0.3600 + 2 C3 O3 PX 116.0000 0.7700 + 2 C2 O3 PX 118.0000 0.8000 + 2 C3 PX C3 95.6000 0.5760 + 2 C2 PX C3 92.5000 0.4800 + 2 C2 PX C2 95.0000 0.4800 + 2 C3 PX H1 95.0000 0.4800 + 2 H1 PX H1 92.0000 0.4380 + 2 O3 PX O3 99.5000 0.4500 + 2 C3 C3 F0 109.5000 0.7600 + 2 F0 C3 H1 109.5000 0.5700 + 2 C3 C2 F0 120.0000 0.4500 + 2 F0 C2 H1 120.0000 0.4500 + 2 C2 C3 F0 109.2000 0.6500 + 2 C2 C3 F0 109.0000 0.6500 + 2 C2 C2 F0 121.0000 0.6500 + 2 F0 C3 F0 109.1000 0.7500 + 2 C3 C3 Cl 108.2000 0.6500 + 2 Cl C3 H1 107.5000 0.6000 + 2 C3 C2 Cl 112.6000 0.4500 + 2 Cl C2 H1 112.6000 0.4500 + 2 C2 C3 Cl 109.8000 0.5600 + 2 C2 C3 Cl 109.5000 0.5600 + 2 C2 C2 Cl 118.8000 0.5500 + 2 Cl C3 O3 108.5000 0.5600 + 2 Cl C3 F0 110.4000 0.7500 + 2 Cl C3 Cl 111.7000 0.7600 + 2 Br C3 C3 108.2000 0.7400 + 2 Br C3 H1 106.5000 0.5100 + 2 Br C3 C2 109.1000 0.6300 + 2 Br C2 C3 120.0000 0.4600 + 2 Br C2 H1 112.1000 0.4600 + 2 Br C2 C2 118.1000 0.4500 + 2 Br C3 F0 109.4000 0.7200 + 2 Br C3 Cl 110.7000 0.7200 + 2 Br C3 Br 109.7000 0.6900 + 2 C3 C3 I0 108.9000 0.5700 + 2 C2 C3 I0 108.9000 0.4900 + 2 H1 C3 I0 106.4000 0.6300 + 2 C3 C2 I0 120.0000 0.4000 + 2 H1 C2 I0 112.0000 0.4000 + 2 C3 C3 Si 111.5000 0.4000 + 2 C3 C3 Si 112.7000 0.4000 + 2 C3 C3 Si 109.0000 0.4000 + 2 H1 C3 Si 108.9000 0.5400 + 2 H1 C3 Si 110.0000 0.5400 + 2 H1 C3 Si 109.5000 0.5400 + 2 C3 C2 Si 120.0000 0.4000 + 2 H1 C2 Si 119.5000 0.5250 + 2 C2 C3 Si 109.5000 0.5000 + 2 C2 C3 Si 105.0000 0.5000 + 2 C2 C3 Si 109.5000 0.5000 + 2 C2 C2 Si 122.0000 0.3200 + 2 C3 O3 Si 114.6000 0.4000 + 2 Si O3 Si 145.7000 0.1500 + 2 Si C3 Si 117.0000 0.3500 + 2 Si C3 Si 119.5000 0.3500 + 2 Si C3 Si 109.5000 0.3500 + 2 Si C2 Si 120.0000 0.4000 + 2 C3 Si C3 109.2000 0.4800 + 2 C3 Si C3 110.4000 0.4800 + 2 C3 Si C3 109.5000 0.4800 + 2 C3 Si H1 111.0000 0.4000 + 2 C3 Si H1 107.0000 0.4000 + 2 C3 Si H1 109.3000 0.4000 + 2 H1 Si H1 109.5000 0.4600 + 2 H1 Si H1 108.7000 0.4600 + 2 H1 Si H1 106.5000 0.4600 + 2 C2 Si C3 110.2000 0.4000 + 2 C2 Si H1 109.5000 0.5500 + 2 C2 Si C2 104.5000 0.6000 + 2 C3 Si O3 108.5000 0.3500 + 2 H1 Si O3 109.5000 0.3500 + 2 O3 Si O3 113.5000 0.4500 + 2 C3 Si Si 109.0000 0.4500 + 2 H1 Si Si 109.4000 0.4200 + 2 C2 Si Si 110.2000 0.4000 + 2 Si Si Si 111.2000 0.2500 + 2 Si Si Si 110.8000 0.2500 + 2 Si Si Si 118.0000 0.2500 + 2 00 C3 00 110.0000 0.6000 + 2 00 C2 00 120.0000 0.5000 + 2 00 C1 00 180.0000 0.3000 + 2 00 CR 00 120.0000 0.4000 + 2 00 CP 00 120.0000 2.0000 + 2 00 O2 00 120.0000 0.3000 + 2 00 O3 00 106.0000 0.7000 + 2 00 N2 00 120.0000 0.7000 + 2 00 N3 00 108.0000 0.7000 + 2 00 N4 00 120.0000 0.7000 + 2 00 N5 00 110.0000 0.7000 + 2 00 SX 00 96.0000 0.9000 + 2 00 PX 00 110.0000 0.6000 + 2 00 PX 00 100.0000 0.6000 + 2 00 Si 00 109.5000 0.5500 + 2 00 Z0 00 109.5000 0.6000 + 2 00 Cl 00 109.5000 0.5000 + 2 00 Br 00 109.5000 0.4000 + 2 00 I0 00 109.5000 0.3000 + 2 HX RH PX 85.4339 0.7558 + 2 HX RH PX 84.3121 0.4871 + 2 HX RH HX 84.8617 0.0000 + 2 C2 RH HX 168.5483 0.2779 + 2 C2 RH HX 93.0980 1.2412 + 2 HX RH PX 168.7540 0.0000 + 2 HX RH PX 89.4721 0.0000 + 2 C2 RH PX 108.8086 0.1934 + 2 C2 RH PX 113.9045 1.2435 + 2 C2 RH PX 90.4351 0.6365 + 2 C2 RH PX 169.9754 0.1161 + 2 C2 RH HX 85.5483 0.8171 + 2 C2 RH HX 92.2411 0.9907 + 2 C2 RH C2 71.8505 0.0009 + 2 C2 HX RH 91.6755 2.3427 + 2 00 C2 HX 94.2706 0.1214 + 2 C2 C2 HX 113.3287 0.0000 + 2 C0 C2 RH 165.0487 0.0185 + 2 C2 C2 RH 111.9420 2.4856 + 2 C2 C2 RH 70.9553 5.7670 + 2 RH C2 RH 105.8079 0.9413 + 2 N2 C2 RH 115.5720 1.0594 + 2 PX RH PX 86.0062 4.7580 + 4 00 Pd C0 00 0.0000 0.0000 0.0000 + 4 C0 Pd C0 00 0.0000 0.0000 0.0000 + 4 Pd Pd C0 00 0.0000 0.0000 0.0000 + 4 00 Pd Pd 00 0.0000 0.0000 0.0000 + 4 00 C0 C0 00 0.0000 0.0000 0.0000 + 4 H1 C0 C0 Pd 0.0000 0.8902 0.0000 + 4 C0 C0 C0 Pd 0.0000 1.7993 0.0000 + 4 H1 C0 C0 H1 0.0000 0.0000 0.0000 + 4 C0 C0 C0 H1 0.0000 0.0000 0.0000 + 4 H1 C0 C0 C0 0.0000 0.0000 0.0000 + 4 C0 C0 C0 C0 0.0000 0.0000 0.0000 + 4 00 C0 C2 00 0.0000 0.0000 0.0000 + 4 00 C0 C3 00 0.0000 0.0000 0.0000 + 4 00 C0 Pd 00 0.0000 0.0000 0.0000 + 4 C0 C0 Pd C2 0.0000 -0.1061 0.0000 + 4 C0 C0 Pd C3 0.0000 0.0000 1.4557 + 4 C0 C0 Pd H1 0.0000 4.0945 0.0000 + 4 Pd C0 Pd C2 0.0000 0.8770 -0.9674 + 4 Pd C0 Pd C3 0.0000 1.1033 0.0000 + 4 Pd C0 Pd H1 0.0000 0.0000 -0.8015 + 4 00 C0 Pd Pd 0.0000 0.0000 0.0000 + 4 C0 C0 C2 C2 0.0000 0.0000 0.0000 + 4 Pd C0 C2 C2 0.0000 0.0000 0.0000 + 4 00 Pd C3 00 0.0000 0.0000 0.0000 + 4 00 Pd C2 00 0.0000 0.0000 0.0000 + 4 Pd Pd C2 00 0.0000 0.0000 0.0000 + 4 Pd C0 00 00 0.0000 0.0000 0.0000 + 4 Pd Pd C0 C0 0.0000 0.0000 0.0000 + 4 Pd C0 Pd Pd 0.0000 0.0000 0.9556 + 4 C0 C0 Pd Pd 0.0000 1.9210 0.0000 + 4 H1 C0 Pd Pd 0.0000 0.0000 0.0000 + 4 Pd C0 C0 Pd 0.0000 0.0000 0.0000 + 4 Pd Pd C2 C2 0.0000 0.0000 0.0000 + 4 Pd Pd C2 N2 0.0000 1.0050 0.0000 + 4 Pd Pd C3 00 0.0000 0.4001 0.0000 + 4 Pd Pd C3 H1 0.0000 0.0000 0.0000 + 4 Pd Pd C3 C0 0.0000 0.0000 -1.3260 + 4 Pd Pd O3 C2 0.0000 0.0000 3.0462 + 4 Pd Pd O3 C3 0.0000 0.0000 1.4410 + 4 Pd O3 C0 C0 0.0000 0.0000 0.0000 + 4 NX Pd C0 C0 0.0000 4.2795 0.0000 + 4 NX Pd C0 00 0.0000 0.0000 0.0000 + 4 NX Pd C0 Pd 0.0000 0.0000 1.9278 + 4 00 Pd NX 00 0.0000 0.0000 0.0000 + 4 Pd C0 C0 NX 0.0000 1.4028 0.0000 + 4 Pd N3 C3 00 0.0000 0.0000 0.0000 + 4 Pd N2 C3 00 0.0000 0.0000 0.0000 + 4 Pd N2 C2 C2 0.0000 1.1408 0.0000 + 4 Pd N2 C2 C3 0.0000 0.5337 0.0000 + 4 Pd N2 C2 O3 0.0000 2.8509 0.0000 + 4 N2 C2 C2 C2 0.0000 0.0000 0.0000 + 4 C0 C0 Pd C0 0.0000 0.0000 0.0000 + 4 C0 Pd 00 00 0.0000 0.0000 0.0000 + 4 Pd C0 C0 00 0.0000 0.0000 -0.1909 + 4 N2 00 00 00 0.0000 0.0500 0.0000 + 4 C2 O2 C2 C2 0.0000 0.6316 0.0000 + 4 N2 C2 O2 C2 0.0000 0.4870 0.0000 + 4 C2 O2 C2 00 0.0000 0.0000 0.0000 + 4 00 C2 O2 C2 0.0000 0.0000 0.0000 + 4 Pd N2 C2 00 0.0000 0.0000 0.0000 + 4 Pd N2 C2 C0 0.0000 0.4468 0.0000 + 4 H1 C3 C3 H1 0.0000 0.0000 0.2380 + 4 C3 C3 C3 H1 0.0000 0.0000 0.2800 + 4 C3 C3 C3 C3 0.1850 0.1700 0.5200 + 4 C3 C3 C3 C2 0.2000 -0.2000 1.3000 + 4 C3 C3 C3 C1 0.2000 -0.2600 0.0930 + 4 C2 C3 C3 H1 0.0000 0.0000 0.1800 + 4 H1 C3 C3 C2 0.0000 0.0000 0.5000 + 4 C3 C3 C2 C3 0.0600 0.0300 1.2500 + 4 H1 C3 C2 C3 0.0000 0.0000 0.5400 + 4 H1 C3 C2 H1 0.0000 0.0000 0.5800 + 4 H1 C2 C2 H1 0.0000 1.5500 0.0000 + 4 H1 C1 C1 H1 0.0400 0.0000 0.0000 + 4 C3 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C3 C3 C2 C2 -0.7000 -0.2000 -0.5500 + 4 C3 C3 C2 C1 -0.4400 0.2400 0.0600 + 4 C3 C3 C1 C1 0.0000 0.0010 0.0000 + 4 H1 C3 C2 C2 0.0000 0.0000 -0.0900 + 4 C3 C2 C2 C3 -0.3000 8.0000 0.0000 + 4 C3 C2 C2 H1 0.0000 10.0000 0.0000 + 4 C2 C3 C3 C2 1.1000 0.0000 1.5000 + 4 C2 C3 C3 C1 0.0000 0.0000 0.0930 + 4 C2 C3 C2 C3 -0.9000 0.0000 -0.3000 + 4 C2 C3 C2 H1 0.0000 0.0000 0.8000 + 4 C2 C2 C2 H1 0.0000 0.0000 0.0000 + 4 C3 C2 C2 C2 -0.6100 7.0000 0.0000 + 4 C3 C1 C1 C2 0.0000 0.0010 0.0000 + 4 C3 C1 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 H1 0.0000 0.0010 0.0000 + 4 C1 C1 C1 C1 0.0000 0.0010 0.0000 + 4 H1 C2 C2 C3 0.0000 2.0000 0.0000 + 4 H1 C2 C2 C2 0.0000 1.5500 0.0000 + 4 H1 C3 C2 C1 0.0000 0.0000 -0.2400 + 4 H1 C3 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C2 C2 C2 0.0000 1.5500 0.0000 + 4 C2 C2 C2 C3 0.0000 1.7000 0.0000 + 4 C2 C2 C2 C1 0.0000 15.0000 0.0000 + 4 C2 C3 C2 C2 0.2500 -0.6500 0.6000 + 4 C2 C2 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 C2 0.0000 0.0010 0.0000 + 4 C1 C3 C3 H1 0.0000 0.0000 0.5600 + 4 C1 C3 C2 H1 0.0000 0.0000 0.7800 + 4 C1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 C1 C3 C2 C3 0.0000 0.0000 0.7800 + 4 C1 C3 C2 C2 0.0000 0.0000 0.1000 + 4 C1 C3 C3 C1 1.0000 0.0000 0.0930 + 4 C3 C3 C3 O3 0.2000 0.0000 0.3000 + 4 C3 C3 O3 C3 0.4500 0.0500 0.7570 + 4 C3 C3 C2 O3 -0.4000 1.0000 0.0000 + 4 C3 C3 O3 C2 0.0000 0.0000 0.4000 + 4 C3 C2 O3 C3 2.3000 4.0000 0.0000 + 4 C2 C3 C3 O3 0.0000 0.0000 0.1800 + 4 C2 C3 O3 C3 0.0000 0.0000 0.4030 + 4 O3 C3 C2 C3 0.0000 0.0000 0.0000 + 4 C3 C2 C2 O3 0.0000 1.6000 0.0000 + 4 C3 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C2 C3 C2 O3 0.0000 0.0000 0.0000 + 4 C2 C2 O3 C3 3.5300 2.3000 -3.5300 + 4 O3 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 C2 O3 0.0000 16.2500 0.3000 + 4 C2 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C1 C3 C3 O3 0.0000 -0.4000 0.1800 + 4 H1 C3 C3 O3 0.0000 0.0000 0.3000 + 4 H1 C3 C2 O3 0.0000 0.0000 0.2000 + 4 H1 C3 O3 C3 0.0000 0.0000 0.6800 + 4 H1 C3 O3 C2 0.0000 0.0000 0.5300 + 4 H1 C2 O3 C3 3.0000 3.1000 0.0000 + 4 O3 C3 C2 H1 0.0000 0.0000 0.0000 + 4 H1 C2 C2 O3 0.0000 1.4000 0.0000 + 4 H1 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C3 C3 O3 O3 0.0000 0.0000 0.3550 + 4 C3 O3 O3 C3 2.6100 -2.5500 0.8450 + 4 O3 C3 C3 O3 1.0000 -2.0000 0.3000 + 4 O3 C3 O3 C3 1.2500 -3.0000 0.8500 + 4 O3 C2 C2 O3 -2.0000 16.2500 0.0000 + 4 O3 C3 C2 O3 3.5500 -0.0200 -2.0900 + 4 O3 C3 O3 H1 0.7000 -2.3500 0.2000 + 4 O3 C3 O3 O3 0.0000 0.0000 0.4030 + 4 H1 C3 O3 O3 0.5000 0.0000 0.7750 + 4 C0 C3 C2 O2 0.0000 0.0000 0.0000 + 4 C3 C3 C2 O2 -0.4570 1.1060 -0.1600 + 4 C3 C2 C2 O2 2.1200 15.0000 0.0000 + 4 C3 C2 C2 OM 0.0000 1.7000 0.0000 + 4 C2 C3 C2 O2 0.0000 0.0000 -0.3500 + 4 C2 C2 C2 O2 0.0000 1.6500 0.0000 + 4 C2 C2 C2 OM 0.0000 3.0000 0.0000 + 4 H1 C3 C2 OM 0.0000 0.0000 0.0000 + 4 C0 C3 C2 OM 0.0000 0.0000 0.0000 + 4 H1 C3 C2 O2 -0.1540 0.0440 -0.0860 + 4 H1 C2 C2 O2 0.0000 1.7000 0.0000 + 4 H1 C2 C2 N2 0.0000 1.8000 0.0000 + 4 O3 C3 C2 O2 -0.4200 2.3300 0.6400 + 4 O2 C2 O3 C3 0.0000 6.0000 0.0000 + 4 O2 C2 O3 C2 -1.6600 8.9800 0.0000 + 4 C3 C3 C3 N3 -0.3020 0.6960 0.4990 + 4 C3 C3 N3 C3 0.9580 -0.1550 0.7660 + 4 C3 C3 N3 C2 0.0000 0.0000 0.4500 + 4 C2 C3 C3 N3 0.0000 0.0000 0.1800 + 4 C2 C3 N3 C3 0.0000 0.0000 0.0000 + 4 N3 C3 C2 C3 0.0000 0.0000 0.0000 + 4 N3 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 N3 C3 -1.6500 3.2000 0.0000 + 4 C2 C2 C2 N3 0.0000 9.0000 0.0000 + 4 H1 C3 C3 N3 0.0000 0.0000 0.3740 + 4 H1 C3 N3 C3 0.0720 -0.0120 0.5630 + 4 H1 C3 N3 C2 0.0000 0.0000 0.6500 + 4 H1 C2 N3 C3 1.6700 1.6000 0.0000 + 4 N3 C3 C2 H1 0.0000 0.0000 0.0000 + 4 H1 C2 C2 N3 0.0000 9.0000 0.0000 + 4 O3 C3 C3 N3 0.0000 -3.2200 1.0000 + 4 N3 C3 C2 O2 0.0000 0.0000 0.0000 + 4 C3 C3 N3 N3 -0.2000 0.7300 0.8000 + 4 C3 N3 N3 C3 0.9000 -6.8000 0.2100 + 4 N3 C3 C3 N3 -0.0690 -1.2670 1.3800 + 4 N3 C3 N3 C3 0.0000 0.0000 0.3500 + 4 C2 C3 N3 N3 0.0000 0.0000 0.0000 + 4 H1 C3 N3 N3 0.0000 0.0000 0.5200 + 4 N3 C3 N3 N3 0.0000 0.0000 0.3500 + 4 C3 C3 C3 N2 0.0000 0.0000 0.4000 + 4 C3 C3 N2 C3 0.0000 0.0000 0.9100 + 4 C3 C3 N2 C2 0.0000 0.0000 0.0000 + 4 C2 C3 C3 N2 0.0000 0.0000 0.0000 + 4 C3 C3 C2 N2 0.7000 -1.1000 0.3000 + 4 C3 C2 N2 C3 1.1000 3.8000 0.0000 + 4 C3 C2 N2 H3 0.0000 3.8000 0.0000 + 4 C3 C2 C2 N2 0.0000 2.5000 0.0000 + 4 C2 C3 N2 C3 0.0000 0.0000 0.4570 + 4 C2 C2 N2 C3 0.0000 5.0000 0.0000 + 4 C2 C2 C2 N2 0.0000 1.8000 0.0000 + 4 C2 C3 N2 C2 2.3000 -1.2000 0.8000 + 4 H1 C3 C3 N2 0.0000 0.0000 0.5000 + 4 H1 C3 N2 C3 0.0000 0.0000 0.4600 + 4 H1 C3 N2 C2 0.0000 0.0000 0.0100 + 4 H1 C3 C2 N2 0.0000 0.0000 0.2300 + 4 H1 C2 N2 C3 1.0000 3.9000 0.0000 + 4 O3 C3 C3 N2 0.0000 0.0000 0.0000 + 4 N2 C3 C2 O3 0.0000 0.8000 1.5000 + 4 O2 C2 N2 C3 -0.9000 12.0000 0.0000 + 4 N2 C3 C2 O2 0.1000 0.7000 2.1000 + 4 O2 C2 N2 C2 0.6000 1.3000 0.0000 + 4 N3 C3 C2 N2 0.0000 0.0000 0.0000 + 4 N2 C2 N2 C3 0.0000 0.0000 0.0000 + 4 N2 C3 C2 N2 -0.7000 0.7000 0.2000 + 4 N2 C2 N2 C2 0.8000 1.3000 0.0000 + 4 C3 C3 C3 F0 0.0000 -0.0860 0.9300 + 4 F0 C3 C2 C2 1.2430 1.4450 -1.2430 + 4 C2 C2 C2 F0 0.0000 15.0000 0.0000 + 4 F0 C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 F0 0.0000 0.0000 0.3510 + 4 F0 C3 C2 H1 0.8480 0.0000 0.0000 + 4 H1 C2 C2 F0 0.0000 15.0000 0.0000 + 4 O3 C3 C3 F0 0.0000 -1.4000 0.1800 + 4 F0 C3 C2 O2 0.0000 4.0000 0.0000 + 4 F0 C3 C3 F0 -0.1000 -2.0000 0.2000 + 4 F0 C2 C2 F0 -2.3000 15.5000 0.0000 + 4 C3 C3 C3 Cl 0.0000 -0.2500 0.5500 + 4 C3 C2 C2 Cl 0.3200 15.5000 0.0000 + 4 Cl C3 C2 C2 0.5000 0.3000 -0.5000 + 4 C2 C2 C2 Cl 0.0000 15.0000 0.0000 + 4 Cl C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 Cl 0.0000 0.0000 0.4060 + 4 Cl C3 C2 H1 1.5000 0.0000 0.0000 + 4 H1 C2 C2 Cl 0.0000 15.0000 0.0000 + 4 O3 C3 C3 Cl 0.0000 0.2000 0.1800 + 4 Cl C3 O3 C3 0.5000 -0.4200 0.0000 + 4 O3 C2 C2 Cl -0.5000 15.5000 0.0000 + 4 Cl C3 C2 O2 0.0000 2.6000 0.0000 + 4 F0 C3 C3 Cl 0.0000 0.0000 0.2530 + 4 Cl C3 C3 Cl -0.2400 0.6200 0.5400 + 4 Cl C2 C2 Cl -1.6000 15.5000 0.0000 + 4 C3 C3 C3 Br 0.0000 -0.4100 1.0600 + 4 C2 C2 C2 Br 0.0000 15.0000 0.0000 + 4 Br C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 Br 0.0000 0.0000 0.3850 + 4 H1 C2 C2 Br 0.0000 15.0000 0.0000 + 4 O3 C3 C3 Br 0.0000 -1.4000 0.1800 + 4 O3 C2 C2 Br 0.0000 15.5000 0.0000 + 4 Br C3 C2 O2 0.0000 0.7800 0.0000 + 4 F0 C3 C3 Br 0.0000 0.0000 0.2530 + 4 Cl C3 C3 Br 0.0000 0.0000 0.2670 + 4 Br C3 C3 Br 0.0000 0.0000 0.0000 + 4 Br C2 C2 Br -0.8000 15.5000 0.0000 + 4 C3 C3 C3 I0 0.0000 -0.5000 0.2670 + 4 I0 C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 I0 0.0000 0.0000 0.2670 + 4 O3 C3 C3 I0 0.0000 0.0000 0.0000 + 4 I0 C1 C2 O2 0.0000 0.0000 -0.0170 + 4 C3 C3 C3 SX 0.0000 0.2000 0.4000 + 4 C3 C3 SX C3 -0.4400 -0.2600 0.6000 + 4 C2 C3 C3 SX 0.0000 0.0000 0.4830 + 4 C2 C3 SX C3 0.0000 0.0000 0.4830 + 4 SX C3 C2 C3 0.0000 0.0000 0.0000 + 4 SX C3 C2 C2 0.0000 0.0000 0.1000 + 4 H1 C3 C3 SX 0.0000 0.0000 0.5400 + 4 H1 C3 SX C3 0.0000 0.0000 0.6600 + 4 SX C3 C2 H1 0.0000 0.0000 0.1000 + 4 O3 C3 C3 SX -0.7000 0.8000 -0.1000 + 4 SX C3 C2 O2 0.0000 0.0000 0.0000 + 4 N2 C3 C3 SX 0.0000 0.0000 0.1000 + 4 C3 C3 SX SX -0.2000 0.0000 0.0000 + 4 C3 SX SX C3 1.8500 -7.5550 2.3400 + 4 H1 SX SX C3 0.8500 -6.6850 0.7500 + 4 SX C3 C3 SX 1.2500 -0.3000 0.0000 + 4 SX C3 SX C3 0.0000 -0.9000 0.3000 + 4 C2 C3 SX SX -0.3000 0.0000 0.1000 + 4 H1 C3 SX SX 0.3000 0.0000 0.6000 + 4 SX C3 SX SX 0.2000 0.0000 0.1000 + 4 C3 C3 SX O2 -0.2350 -0.1500 0.1750 + 4 H1 C3 SX O2 0.0000 0.0000 0.1750 + 4 SX C3 SX O2 0.0000 0.0000 0.0000 + 4 C3 C3 C3 Si 0.0000 0.0000 0.5000 + 4 C3 C3 Si C3 0.0000 0.0000 0.1670 + 4 C3 C3 C2 Si 0.0000 0.0000 0.3500 + 4 C3 C3 Si C2 0.0000 0.0000 0.1670 + 4 C3 C2 Si C3 0.0000 0.0000 0.3500 + 4 C2 C3 C3 Si 0.0000 0.0000 0.1670 + 4 C2 C3 Si C3 0.0000 0.0000 0.1670 + 4 C3 C2 C2 Si 0.0000 6.4500 0.0000 + 4 C3 C2 Si C2 -0.4400 -0.2400 0.0600 + 4 C2 C3 Si C2 0.0000 0.0000 0.4000 + 4 C2 C2 Si C3 -0.3000 0.3000 0.0000 + 4 Si C3 C2 C2 -0.7500 0.0000 0.5050 + 4 C2 C2 C2 Si 0.0000 6.4500 0.0000 + 4 C2 C2 Si C2 0.0000 0.0000 0.2320 + 4 C3 C3 Si H1 0.0000 0.0000 0.2720 + 4 H1 C3 C3 Si 0.0000 0.0000 0.2250 + 4 H1 C3 Si C3 0.0000 0.0000 0.1950 + 4 C2 C3 Si H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si C2 0.0000 0.0000 0.1170 + 4 H1 C2 Si C3 0.0000 0.0000 0.7170 + 4 Si C3 C2 H1 0.0000 0.0000 0.7170 + 4 C2 C2 Si H1 0.3000 0.0000 0.0000 + 4 H1 C2 C2 Si 0.0000 6.4500 0.0000 + 4 H1 C2 Si C2 0.0000 0.0000 0.6000 + 4 H1 C3 Si H1 0.0000 0.0000 0.1760 + 4 H1 C2 Si H1 0.0000 0.0000 0.5200 + 4 C3 C3 O3 Si 0.0000 0.0000 0.4000 + 4 C3 C3 Si O3 0.0000 0.0000 0.1670 + 4 C3 O3 Si C3 0.0000 0.0000 0.2300 + 4 C3 O3 Si H1 0.0000 0.0000 0.3200 + 4 H1 C3 O3 Si 0.0000 0.0000 0.4000 + 4 H1 C3 Si O3 0.0000 0.0000 0.2100 + 4 C3 O3 Si O3 0.0000 0.0000 0.1500 + 4 C3 C3 Si Si 0.0000 0.0000 0.3000 + 4 C3 Si Si C3 0.0000 0.0000 0.1070 + 4 Si C3 C3 Si 0.0000 0.0000 0.1670 + 4 Si C3 Si C3 0.0000 0.0000 0.1000 + 4 C3 Si Si C2 0.0070 0.2700 0.0930 + 4 C2 C2 Si Si -0.4400 -0.2400 0.0600 + 4 C2 Si Si C2 0.0000 0.0000 0.4000 + 4 Si C2 C2 Si 0.0000 6.4500 0.0000 + 4 C3 Si Si H1 0.0200 0.0000 0.1270 + 4 H1 C3 Si Si 0.0000 0.0000 0.2700 + 4 Si C3 Si H1 0.0000 0.0000 0.1670 + 4 C2 Si Si H1 0.0000 0.0000 0.4500 + 4 H1 Si Si H1 0.0000 0.0000 0.1320 + 4 Si O3 Si C3 0.0000 0.0000 0.1000 + 4 Si O3 Si H1 0.0000 0.0000 0.1000 + 4 Si O3 Si O3 0.0000 0.0000 0.1000 + 4 C3 Si Si Si 0.0000 0.0000 0.3500 + 4 H1 Si Si Si 0.0000 0.0000 0.0700 + 4 Si Si Si Si 0.0000 0.0000 0.1250 + 4 C3 C3 O3 H2 0.4000 0.0000 0.1000 + 4 C2 C3 O3 H2 0.8000 0.0000 0.0900 + 4 C2 C2 O3 H2 2.0000 1.7000 -2.0000 + 4 H1 C3 O3 H2 0.0000 0.0000 0.2000 + 4 C3 O3 O3 H2 1.6550 -2.0050 0.5450 + 4 O3 C3 O3 H2 0.0000 0.0000 0.0000 + 4 H2 O3 O3 H2 -0.8000 -1.9450 -0.1000 + 4 C3 C3 N3 H3 0.0730 -0.4220 0.3270 + 4 C2 C3 N3 H3 0.0000 0.0000 0.0000 + 4 C2 C2 N3 H3 0.0000 2.5000 0.0000 + 4 H1 C3 N3 H3 0.1210 -0.6480 0.1990 + 4 H1 C2 N3 H3 0.0000 3.3000 0.0000 + 4 C3 N3 N3 H3 2.0000 -8.5000 0.8000 + 4 N3 C3 N3 H3 0.0000 0.0000 0.0000 + 4 N3 N3 N3 H3 0.0250 0.0000 0.0000 + 4 H3 N3 N3 H3 1.8000 -9.6800 0.2100 + 4 C3 C2 O3 H2 0.0000 0.5000 0.0000 + 4 H1 C2 O3 H2 0.0000 0.0000 0.0000 + 4 O2 C2 O3 H2 -3.2850 5.6000 0.0000 + 4 C3 C3 C3 PX 0.2000 0.0000 0.5000 + 4 C3 C3 PX C3 -0.1750 0.0000 0.6900 + 4 C3 C3 PX C2 -0.1200 -0.2500 0.3000 + 4 C2 C2 PX C3 0.0000 0.0000 0.4000 + 4 C2 C2 C2 PX 0.0000 16.2500 0.0000 + 4 C2 C2 PX C2 0.0000 0.2000 0.0000 + 4 C2 C3 C3 PX 0.0000 0.0000 0.4000 + 4 C3 C3 PX H1 -0.5200 -0.4000 0.6640 + 4 H1 C3 C3 PX 0.0000 0.0000 0.5000 + 4 H1 C3 PX C3 0.0500 0.0000 0.4800 + 4 H1 C3 PX C2 0.0500 0.0000 0.2000 + 4 H1 C2 C2 PX 0.0000 16.2500 0.0000 + 4 H1 C3 PX H1 0.0000 0.0000 0.4840 + 4 C3 C3 O3 PX -0.2000 4.6000 0.4500 + 4 C2 C2 O3 PX 0.1000 4.6000 0.0000 + 4 H1 C3 O3 PX 0.0000 0.0000 0.5300 + 4 H1 C2 O3 PX -0.1000 2.0000 0.0000 + 4 C3 O3 PX O3 0.0000 0.0000 0.4000 + 4 C2 O3 PX O3 0.2000 0.0000 -0.3000 + 4 C3 C3 N2 H3 0.0000 0.0000 0.0100 + 4 C2 C3 N2 H3 0.0000 0.0000 0.3000 + 4 H1 C3 N2 H3 0.0000 0.0000 0.0800 + 4 H1 C2 N2 H3 0.0000 4.6000 0.0000 + 4 O2 C2 N2 H3 1.0000 4.1000 0.0000 + 4 N2 C2 N2 H3 0.0000 0.0000 0.0000 + 4 C3 C3 C3 CR 0.1700 0.2700 0.0930 + 4 C3 C3 CR C3 0.4000 0.0300 0.5000 + 4 C3 C3 CR H1 0.0000 0.2000 0.2000 + 4 H1 C3 C3 CR 0.0000 0.0000 0.1000 + 4 H1 C3 CR C3 0.0000 0.0000 0.3400 + 4 H1 C3 CR H1 0.0000 0.0000 0.2500 + 4 CR C3 C3 CR 0.2000 0.2700 0.0900 + 4 C3 C3 N2 CP 0.0000 0.0000 0.6000 + 4 H1 C3 N2 CP 0.0000 0.0000 0.1000 + 4 C3 N2 CP N2 0.0000 4.5000 0.0000 + 4 H3 N2 CP N2 0.0000 4.5000 0.0000 + 4 C3 C3 C3 N5 0.1000 0.4000 0.5000 + 4 C3 C3 N5 C3 -0.2000 0.7300 0.8000 + 4 C2 C3 C3 N5 0.0000 0.0000 0.1800 + 4 C2 C3 N5 C3 0.0000 0.0000 0.0000 + 4 C3 C2 C2 N5 0.0000 15.0000 0.0000 + 4 C3 C2 N5 C2 0.0000 10.0000 0.0000 + 4 N5 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 C2 N5 1.0000 15.0000 0.0000 + 4 C2 C2 N5 C2 0.0000 10.0000 0.0000 + 4 H1 C3 C3 N5 -0.1500 0.0000 0.1500 + 4 H1 C3 N5 C3 0.0000 0.0000 0.5200 + 4 H1 C3 C2 N5 0.0000 0.0000 -0.2400 + 4 H1 C3 N5 C2 0.0000 0.0000 -0.2400 + 4 H1 C2 N5 C3 0.0000 10.0000 0.0000 + 4 H1 C2 C2 N5 0.0000 15.0000 0.0000 + 4 H1 C2 N5 C2 0.0000 10.0000 0.0000 + 4 O3 C3 C3 N5 0.0000 -0.6000 0.3000 + 4 N5 C3 C2 O2 0.0000 0.0000 0.1000 + 4 N3 C3 N5 C3 0.0000 0.0000 0.3500 + 4 N5 C3 C2 N2 0.0000 0.0000 0.1000 + 4 SX C3 C3 N5 0.0000 0.0000 0.1000 + 4 C3 C3 N5 H4 0.0000 0.1200 0.1000 + 4 C2 C3 N5 H4 0.0000 0.0000 0.2000 + 4 H1 C3 N5 H4 0.0000 0.0000 0.2500 + 4 C3 C3 C3 N4 0.0000 0.0000 0.8000 + 4 C2 C2 C2 N4 0.0000 8.0000 0.0000 + 4 H1 C3 C3 N4 0.0000 0.0000 0.3000 + 4 H1 C2 C2 N4 0.0000 8.5000 0.0000 + 4 C3 C3 N4 O2 0.0000 0.6100 0.0000 + 4 C2 C2 N4 O2 0.0000 1.0000 0.0000 + 4 H1 C3 N4 O2 0.0000 0.0000 0.0600 + 4 H1 C2 N4 O2 0.0000 1.3000 0.0000 + 4 C3 C3 N4 OM 0.0000 0.6100 0.0000 + 4 C2 C2 N4 OM 0.0000 1.3000 0.0000 + 4 H1 C3 N4 OM 0.0000 0.0000 0.0600 + 4 H1 C2 N4 OM 0.0000 1.3000 0.0000 + 4 N4 C2 C2 N4 0.0000 10.0000 0.0000 + 4 O2 C2 C2 O2 0.0000 0.1000 0.0000 + 4 C2 C2 SX C3 0.0000 1.8000 0.0000 + 4 O2 C2 C2 00 0.0000 0.1000 0.0000 + 4 00 C2 C2 00 0.0000 15.0000 0.0000 + 4 00 C2 N3 00 0.0000 0.0000 0.0000 + 4 O2 C2 N2 00 0.0000 4.5000 0.0000 + 4 00 C2 N2 00 0.0000 10.0000 0.0000 + 4 00 C3 SX 00 0.0000 0.0000 0.5000 + 4 00 C2 N4 00 0.0000 2.0000 0.0000 + 4 00 C2 Si 00 0.0000 0.0000 0.0000 + 4 00 C2 C3 Br 0.0000 0.0000 0.0000 + 4 00 C3 C3 Br 0.0000 0.0000 0.0000 + 4 00 00 C3 Br 0.0000 0.0000 0.2000 + 4 00 C2 C3 00 0.0000 0.0000 -0.2000 + 4 C3 C2 C3 H1 0.7500 -0.2500 0.0000 + 4 C3 C2 C3 C3 1.5000 -0.5000 0.5000 + 4 C3 C2 C2 00 0.0000 -0.5000 0.0000 + 4 O2 C2 O3 00 -1.7000 9.0000 0.0000 + 4 OM C2 C3 00 0.0000 0.0000 0.0000 + 4 00 C3 C3 00 0.0000 0.0000 0.3500 + 4 00 C2 O2 00 0.0000 15.0000 0.0000 + 4 00 C2 O3 00 0.0000 1.5000 0.0000 + 4 00 C3 O3 00 0.0000 0.0000 0.5000 + 4 N2 C2 N2 00 0.0000 4.0000 0.0000 + 4 00 C3 N3 00 0.0000 0.0000 0.3500 + 4 00 C3 N2 00 0.0000 0.0000 0.4000 + 4 00 N3 N3 00 0.0000 0.0000 0.0000 + 4 00 N2 N2 00 0.0000 10.0000 0.0000 + 4 00 C3 N4 00 0.0000 0.0000 0.0000 + 4 00 C3 N5 00 0.0000 0.0000 0.5000 + 4 00 C3 PX 00 0.0000 0.0000 0.3500 + 4 00 C2 PX 00 0.0000 0.0000 0.0000 + 4 00 O3 PX 00 0.0000 0.0000 1.0000 + 4 00 O3 Si 00 0.0000 0.0000 0.2000 + 4 00 N3 Si 00 0.0000 0.0000 0.2000 + 4 00 N2 Si 00 0.0000 0.0000 0.2000 + 4 00 Si Si 00 0.0000 0.0000 0.1000 + 4 00 C2 SX 00 0.0000 0.6000 0.0000 + 4 00 O3 SX 00 0.0000 0.0000 0.2500 + 4 00 N3 SX 00 0.0000 0.0000 0.2500 + 4 00 N2 SX 00 0.0000 0.0000 0.0000 + 4 00 SX SX H1 0.0000 -7.0000 0.0000 + 4 00 SX SX 00 0.0000 -4.0000 0.0000 + 4 00 C1 00 00 0.0000 0.0000 0.0000 + 4 C2 O2 00 00 0.0000 0.8000 0.0000 + 4 C2 00 00 00 0.0000 0.0500 0.0000 + 4 CP 00 00 00 0.0000 0.8000 0.0000 + 4 00 RH PX 00 0.0000 0.0000 0.0000 + 4 00 RH HX 00 0.0000 0.0000 0.0000 + 4 00 RH C2 00 0.0000 0.0000 0.0000 + 4 RH HX C2 00 0.0000 0.0000 0.0000 + 4 HX C2 00 00 0.0000 0.0000 0.0000 + 4 C0 C2 C2 RH 0.0000 0.0000 0.0000 + 4 H1 C2 C2 RH 0.0000 0.0000 0.0000 + 4 HX C2 C2 RH 0.0000 0.0000 0.0000 + 4 RH C2 C2 O2 0.0000 0.0000 0.0000 + 4 RH C2 C2 O3 0.0000 0.0000 0.0000 + 4 RH C2 C2 N2 0.0000 0.0000 0.0000 + 4 RH C2 RH H0 0.0000 0.0000 0.0000 + 4 RH C2 RH N2 0.0000 0.0000 0.0000 + 4 RH C2 N2 00 0.0000 0.0000 0.0000 + 4 RH PX C2 C0 0.0000 0.0000 0.0000 +-3 +-6 + C1 1.9400 0.0560 0.0000 0000 O 1 + C2 1.9400 0.0560 0.0000 0000 O 1 + C2 1.9600 0.0560 0.0000 0000 O 1 + C3 2.0400 0.0270 0.0000 0000 O 1 + CP 1.9400 0.0560 0.0000 0000 O 1 + CR 1.9600 0.0560 0.0000 0000 O 1 + O2 1.8200 0.0590 0.0000 0000 O 1 + O3 1.8200 0.0590 0.0000 0000 O 1 + OM 1.8200 0.0590 0.0000 0000 O 1 + OP 1.8200 0.0590 0.0000 0000 O 1 + OQ 1.8200 0.0590 0.0000 0000 O 1 + H1 1.6200 0.0200 0.0000 0000 O 1 + H1 1.6200 0.0200 -0.0770 0000 O 1 + H2 1.6000 0.0160 0.0000 0000 O 1 + H3 1.6000 0.0150 0.0000 0000 O 1 + H3 1.6000 0.0180 0.0000 0000 O 1 + H4 1.6000 0.0340 0.0000 0000 O 1 + N1 1.9300 0.0430 0.0000 0000 O 1 + N2 1.9300 0.0430 0.0000 0000 O 1 + N3 1.9300 0.0430 0.0000 0000 O 1 + N4 1.9300 0.0430 0.0000 0000 O 1 + N5 1.9300 0.0430 0.0000 0000 O 1 + B2 2.1500 0.0140 0.0000 0000 O 1 + B3 2.1500 0.0140 0.0000 0000 O 1 + SX 2.1500 0.2020 0.0000 0000 O 1 + PX 2.2200 0.1680 0.0000 0000 O 1 + F0 1.7100 0.0750 0.0000 0000 O 1 + Cl 2.0700 0.2400 0.0000 0000 O 1 + Br 2.2200 0.3200 0.0000 0000 O 1 + I0 2.3600 0.4240 0.0000 0000 O 1 + Si 2.2900 0.1400 0.0000 0000 O 1 + Z0 2.0000 0.6300 0.0000 0000 O 1 + RH 2.6900 0.1400 0.0000 0000 O 1 + H5 1.6200 0.0200 -0.0770 0000 O 1 + H6 1.6200 0.0200 -0.0770 0000 O 1 + H7 1.6200 0.0200 -0.0770 0000 O 1 + PD 1.7000 0.4140 0.0000 0000 O 1 + END OF NONBONDED INTERACTIONS +-2 diff --git a/benchmarks/pd-allyl-amination/from-published/validation_results.json b/benchmarks/pd-allyl-amination/from-published/validation_results.json new file mode 100644 index 0000000..53bee27 --- /dev/null +++ b/benchmarks/pd-allyl-amination/from-published/validation_results.json @@ -0,0 +1,93 @@ +{ + "provenance": { + "generator": "scripts/regenerate_convergence_results.py", + "timestamp_utc": "2026-05-28T04:11:21.462827+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system pd-allyl --n-evals 10 --output-dir /tmp/q2mm-fix-test", + "q2mm": { + "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_dirty": true + }, + "q2mm_data": {}, + "ratio_tol": 0.15, + "maxiter": 500, + "n_evals": 10, + "skip_optimization": false, + "devices": { + "jax_devices": [ + "cuda:0" + ], + "openmm_platforms": [ + "Reference", + "CPU", + "CUDA" + ] + } + }, + "result": { + "system": "pd-allyl", + "n_molecules": 21, + "n_active_params": 482, + "initial_obj_score": 8033002.817848861, + "initial_jaxloss": 8767039.811994178, + "ratio": 1.0913776592377546, + "ratio_status": "ok", + "ratio_passes": true, + "seminario": { + "bond_length": { + "n_refs": 849, + "r2": 0.048272880192938405, + "rmsd": 0.3696005416893957, + "mae": 0.07575635197182028 + }, + "bond_angle": { + "n_refs": 1582, + "r2": 0.33123000166135297, + "rmsd": 14.262054590695268, + "mae": 7.412586516350705 + }, + "eig_diagonal": { + "n_refs": 2412, + "r2": -2.821598234563398, + "rmsd": 0.2789177087187873, + "mae": 0.23082956035563382 + } + }, + "final_obj_score": 7991274.352391193, + "initial_obj_score_mean": 8035775.508834494, + "initial_obj_score_ci95": 13900.507591989508, + "final_obj_score_mean": 8036610.619409181, + "final_obj_score_ci95": 18425.262056113865, + "improvement_pct_mean": -0.010392407973180973, + "improvement_significant": false, + "final_optimizer_score": 7998089.728221571, + "initial_optimizer_score": 7998089.728221571, + "n_iterations": 2, + "n_evaluations": 2, + "converged": true, + "message": "CONVERGENCE: RELATIVE REDUCTION OF F <= FACTR*EPSMCH", + "jac_mode": "jax_loss", + "opt_time_s": 1288.5034177039634, + "improvement_pct": 0.5194628509895494, + "surrogate_improvement_pct": 0.0, + "optimized": { + "bond_length": { + "n_refs": 849, + "r2": 0.04611501082646263, + "rmsd": 0.3700193056958842, + "mae": 0.0758084749489473 + }, + "bond_angle": { + "n_refs": 1582, + "r2": 0.33109096777489055, + "rmsd": 14.263537018013439, + "mae": 7.411376064422191 + }, + "eig_diagonal": { + "n_refs": 2412, + "r2": -2.821598234563398, + "rmsd": 0.2789177087187873, + "mae": 0.23082956035563382 + } + } + } +} diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json b/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json index 48cc441..a98fed7 100644 --- a/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/paper_metrics.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T03:35:06.377361+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --n-evals 10 --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T17:44:44.148275+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", "git_dirty": true }, - "q2mm_data": {}, - "ratio_tol": 0.15, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", + "git_dirty": true + }, + "ratio_tol": null, "maxiter": 500, - "n_evals": 10, + "ftol": 1e-12, + "fc_fraction": 0.2, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,45 +34,45 @@ "seminario": { "bond_length": { "n_refs": 457, - "r2": 0.8878399832429736, - "rmsd": 0.1309938876386436, - "mae": 0.056730827782810744 + "r2": -20.588437550147827, + "rmsd": 1.817366860253106, + "mae": 0.49331732929983485 }, "bond_angle": { "n_refs": 926, - "r2": 0.4720641833946059, - "rmsd": 16.28394522678011, - "mae": 10.920052482235633 + "r2": -0.4721262859116162, + "rmsd": 27.192028280363605, + "mae": 15.098487076264615 }, "eig_diagonal": { "n_refs": 1244, - "r2": -7.862431939033797, - "rmsd": 0.371059418502375, - "mae": 0.27255770882038477 + "r2": -4.847164978041488, + "rmsd": 0.3013975217528621, + "mae": 0.21955384382859647 }, - "_objective_score": 6464571.330730133, + "_objective_score": 19335316.753953587, "_total_refs": 2627 }, "optimized": { "bond_length": { "n_refs": 457, - "r2": 0.8218605385983645, - "rmsd": 0.165086692298655, - "mae": 0.08918042369119644 + "r2": 0.7769984656337345, + "rmsd": 0.18470809286637094, + "mae": 0.1032505813869084 }, "bond_angle": { "n_refs": 926, - "r2": 0.539784279740658, - "rmsd": 15.203717600159505, - "mae": 10.540916607350587 + "r2": 0.33743692581372864, + "rmsd": 18.24242979843974, + "mae": 10.465484110842015 }, "eig_diagonal": { "n_refs": 1244, - "r2": -12.852633990598438, - "rmsd": 0.4639094111501908, - "mae": 0.3188457087271904 + "r2": -4.746425256977547, + "rmsd": 0.29878988030747217, + "mae": 0.21625855914275363 }, - "_objective_score": 5094628.513920791, + "_objective_score": 7667556.063959273, "_total_refs": 2627 } } diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/per_param_comparison.md b/benchmarks/rh-1,4-conjugate-addition/convergence/per_param_comparison.md new file mode 100644 index 0000000..4cefc8d --- /dev/null +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/per_param_comparison.md @@ -0,0 +1,54 @@ +## Per-parameter comparison: rh-conjugate + +Published FF: `pub-rh-conjugate-12bb_6tg.fld` +Optimized FF: `rh-conjugate_optimized.fld` + +Matched **537** OPT rows (1074 parameter cells: eq + fc per row). + +### Summary by category + +| Category | N | Mean abs dev | Max abs dev | Median rel dev | Max rel dev | +|---|---:|---:|---:|---:|---:| +| bond eq (Å) | 210 | 0.0050 | 0.6108 | 0.00% | 30.33% | +| bond fc (mdyn/Å) | 210 | 0.3144 | 11.5879 | 0.00% | 208.30% | +| angle eq (°) | 327 | 0.5955 | 30.0000 | 0.00% | 22.29% | +| angle fc (mdyn·Å/rad²) | 327 | 0.0229 | 2.4618 | 0.00% | 342.76% | + +### Summary by chemical motif + +| Motif | Param | N | Mean abs dev | Max abs dev | Median rel dev | +|---|---|---:|---:|---:|---:| +| L-M-L angle | eq | 27 | 0.0095 | 0.2544 | 0.00% | +| L-M-L angle | fc | 27 | 0.0008 | 0.0214 | 0.00% | +| M-L bond | eq | 10 | 0.0007 | 0.0066 | 0.00% | +| M-L bond | fc | 10 | 0.0040 | 0.0399 | 0.00% | +| M-L-X angle | eq | 15 | 0.0373 | 0.3652 | 0.00% | +| M-L-X angle | fc | 15 | 0.0019 | 0.0240 | 0.00% | +| X-H bond | eq | 25 | 0.0001 | 0.0020 | 0.00% | +| X-H bond | fc | 25 | 0.3216 | 4.0450 | 0.00% | +| X-H-Y angle | eq | 77 | 0.8978 | 21.7020 | 0.00% | +| X-H-Y angle | fc | 77 | 0.0046 | 0.1647 | 0.00% | +| ligand angle | eq | 208 | 0.5999 | 30.0000 | 0.00% | +| ligand angle | fc | 208 | 0.0340 | 2.4618 | 0.00% | +| ligand bond | eq | 175 | 0.0060 | 0.6108 | 0.00% | +| ligand bond | fc | 175 | 0.3311 | 11.5879 | 0.00% | + +### Top 15 largest relative deviations + +| Rank | Kind | Param | Atoms | Pub | Optimized | Abs Δ | Rel Δ | Motif | +|---:|---|---|---|---:|---:|---:|---:|---| +| 1 | angle | fc | C2–C2–N2 | 0.1001 | 0.4432 | +0.3431 | +342.76% | ligand angle | +| 2 | angle | fc | C2–C2–O2 | 0.5292 | -1.0490 | -1.5782 | -298.22% | ligand angle | +| 3 | bond | fc | C2–C2 | 0.1000 | 0.3083 | +0.2083 | +208.30% | ligand bond | +| 4 | bond | fc | C2–C2 | 0.1087 | 0.3083 | +0.1996 | +183.62% | ligand bond | +| 5 | angle | fc | C2–C2–O2 | 1.3998 | -1.0620 | -2.4618 | -175.87% | ligand angle | +| 6 | bond | fc | C2–C3 | 4.2333 | 0.0987 | -4.1346 | -97.67% | ligand bond | +| 7 | bond | fc | C2–C3 | 4.0871 | 0.0975 | -3.9896 | -97.61% | ligand bond | +| 8 | bond | fc | C2–O2 | 12.1258 | 0.5379 | -11.5879 | -95.56% | ligand bond | +| 9 | bond | fc | C2–C2 | 6.5627 | 0.3083 | -6.2544 | -95.30% | ligand bond | +| 10 | angle | fc | C2–C2–C2 | 1.2296 | 0.0579 | -1.1717 | -95.29% | ligand angle | +| 11 | bond | fc | C2–O2 | 11.2571 | 0.5445 | -10.7126 | -95.16% | ligand bond | +| 12 | bond | fc | C2–C2 | 5.1182 | 0.3083 | -4.8099 | -93.98% | ligand bond | +| 13 | bond | fc | C2–C2 | 4.5194 | 0.3083 | -4.2111 | -93.18% | ligand bond | +| 14 | bond | fc | C2–N2 | 3.1457 | 0.2163 | -2.9294 | -93.12% | ligand bond | +| 15 | bond | fc | C2–C2 | 4.2857 | 0.3121 | -3.9736 | -92.72% | ligand bond | diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld b/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld index ce90990..f47f2df 100644 --- a/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/rh-conjugate_optimized.fld @@ -1,29 +1,29 @@ C OPT OPT Generated 9 AUTO - 1 C2 C2 1.2897 4.2352 - 1 C2 Rh 2.6804 7.2823 + 1 C2 C2 1.4074 0.3121 + 1 C2 Rh 2.1654 7.3134 1 C2 Rh 2.1416 9.3784 - 1 C2 C2 2.0139 0.1000 - 1 C2 C2 1.5092 5.1257 + 1 C2 C2 1.4031 0.3083 + 1 C2 C2 1.4031 0.3083 1 P3 Rh 2.2900 0.6460 1 C2 P3 1.8266 2.7043 - 1 C2 C2 1.2008 6.5603 + 1 C2 C2 1.4031 0.3083 1 H1 P3 1.4172 3.4759 1 C2 P3 1.8828 2.8618 1 D1 Rh 1.6670 0.3307 1 C2 D1 0.7515 2.8150 - 1 C2 C3 1.4845 4.0872 - 1 C2 C2 1.5004 0.1292 - 1 C2 H1 0.8982 5.4409 - 1 C2 C3 1.5136 4.2333 - 1 C2 H1 1.1415 5.3901 + 1 C2 C3 1.5748 0.0975 + 1 C2 C2 1.4031 0.3083 + 1 C2 H1 1.0891 1.3948 + 1 C2 C3 1.5699 0.0987 + 1 C2 H1 1.0925 1.3996 1 C2 N3 1.4000 1.0929 - 1 C2 O3 1.4096 3.2142 - 1 C2 C2 1.4664 4.5194 - 1 C2 O2 1.1920 11.2574 - 1 C2 C2 1.5112 2.2924 - 1 C2 O2 1.1990 12.1258 - 1 C2 N2 1.4049 3.1457 + 1 C2 O3 1.3603 0.2625 + 1 C2 C2 1.4031 0.3083 + 1 C2 O2 1.2253 0.5445 + 1 C2 C2 1.4031 0.3083 + 1 C2 O2 1.2216 0.5379 + 1 C2 N2 1.3947 0.2163 1 C3 C3 1.5177 4.4900 1 C3 C3 1.5177 4.4900 1 C3 C3 1.5197 4.4900 @@ -212,26 +212,26 @@ 1 C2 C2 1.4281 4.1874 2 C2 Rh Rh 103.9451 0.1000 2 C2 Rh Rh 179.1576 0.3338 - 2 C2 Rh P3 94.1134 0.1948 + 2 C2 Rh P3 91.4508 0.1155 2 C2 Rh P3 168.5500 0.1441 2 C2 Rh Rh 177.9734 0.2493 2 C2 Rh Rh 92.4672 1.0146 2 C2 Rh P3 171.1000 0.3382 2 C2 Rh P3 98.2000 0.1204 2 P3 Rh Rh 88.4398 0.1704 - 2 C2 Rh C2 81.1113 1.5298 + 2 C2 Rh C2 82.4561 1.7172 2 00 C2 Rh 125.9136 0.1465 2 00 C2 C2 111.8106 1.0335 - 2 C2 C2 Rh 62.2033 2.1951 - 2 C2 C2 C2 139.2918 0.4616 - 2 C2 C2 H1 99.8579 0.8079 + 2 C2 C2 Rh 63.3918 1.9288 + 2 C2 C2 C2 121.7679 0.0586 + 2 C2 C2 H1 119.0674 0.5062 2 C0 C2 C2 106.1287 0.6965 2 C2 C2 Rh 95.7288 0.1079 - 2 H1 C2 Rh 120.5630 0.6952 + 2 H1 C2 Rh 119.0851 0.4114 2 C0 C2 Rh 104.8147 0.6917 - 2 C2 P3 Rh 138.1218 -0.2016 - 2 H1 P3 Rh 120.9207 0.6990 - 2 C2 P3 H1 102.9331 0.5878 + 2 C2 P3 Rh 141.4756 0.1024 + 2 H1 P3 Rh 119.0885 0.5605 + 2 C2 P3 H1 100.5432 0.3827 2 C2 P3 C2 104.9099 0.2374 2 C2 P3 C2 102.6888 0.2042 2 P3 Rh P3 100.3107 0.4461 @@ -243,19 +243,19 @@ 2 C2 C2 D1 30.0000 0.1057 2 C0 C2 D1 106.0000 0.9638 2 D1 C2 H1 122.9167 0.1014 - 2 C2 C2 H1 127.1757 0.4539 - 2 C2 C2 C3 123.0371 0.8803 - 2 C3 C2 H1 121.4344 0.5609 + 2 C2 C2 H1 118.7022 0.5000 + 2 C2 C2 C3 114.7777 0.3225 + 2 C3 C2 H1 120.4394 0.4974 2 C0 C2 C3 115.0440 1.1480 - 2 C2 C2 H1 135.4688 0.4264 - 2 C2 C2 C3 134.8579 0.6224 - 2 C2 C2 C2 142.6819 0.2641 - 2 C2 C2 H1 137.0606 0.3353 - 2 C2 C2 C3 125.3438 0.7784 - 2 C2 C2 O2 122.0564 1.3949 - 2 C2 C2 C2 112.5747 1.2296 - 2 C2 C2 O2 128.9297 0.5292 - 2 C2 C2 N2 104.6404 0.1001 + 2 C2 C2 H1 118.7022 0.5000 + 2 C2 C2 C3 114.4257 0.3186 + 2 C2 C2 C2 121.3945 0.0579 + 2 C2 C2 H1 118.7022 0.5000 + 2 C2 C2 C3 114.4257 0.3186 + 2 C2 C2 O2 124.9710 -1.0620 + 2 C2 C2 C2 121.3945 0.0579 + 2 C2 C2 O2 124.5877 -1.0490 + 2 C2 C2 N2 106.1534 0.4432 2 H1 C3 H1 109.4700 0.5500 2 H1 C3 H1 107.8000 0.5500 2 H1 C3 H1 107.6000 0.5500 @@ -540,41 +540,41 @@ 4 00 00 C2 Rh 0.0000 0.0000 0.0000 4 00 00 C2 C2 0.0000 0.0000 0.0000 4 00 Rh Rh C2 0.0000 0.0000 0.0000 - 4 C2 Rh Rh C2 0.0000 0.0000 -1.3036 + 4 C2 Rh Rh C2 0.0000 0.0000 0.0000 4 00 Rh Rh P3 0.0000 0.0000 0.0000 4 Rh Rh C2 00 0.0000 0.0000 0.0000 - 4 Rh Rh C2 C2 0.0000 4.0581 0.0000 + 4 Rh Rh C2 C2 0.0000 0.0000 0.0000 4 C2 Rh C2 00 0.0000 0.0000 0.0000 - 4 C2 Rh C2 C2 -1.2051 -1.2122 -1.1963 + 4 C2 Rh C2 C2 2.4611 2.4611 2.4611 4 Rh Rh C2 H1 0.0000 0.0000 0.0000 - 4 Rh Rh C2 C0 0.0000 0.0000 1.7364 - 4 P3 Rh C2 C2 1.2027 -7.3419 -1.1993 - 4 P3 Rh C2 C0 1.2027 -1.2415 -1.1993 - 4 P3 Rh C2 H1 -1.2026 -1.2056 1.2011 - 4 C2 Rh C2 H1 1.2040 -1.2081 -1.2139 - 4 C2 Rh C2 C0 -1.2051 -1.2122 -1.1963 - 4 C2 Rh P3 C2 -1.2035 -1.5113 1.2002 + 4 Rh Rh C2 C0 0.0000 0.0000 0.0000 + 4 P3 Rh C2 C2 0.0049 -0.0027 -0.0223 + 4 P3 Rh C2 C0 0.0049 -0.0027 -0.0223 + 4 P3 Rh C2 H1 -0.0006 0.0006 -0.0003 + 4 C2 Rh C2 H1 2.4611 2.4611 2.4611 + 4 C2 Rh C2 C0 2.4611 2.4611 2.4611 + 4 C2 Rh P3 C2 -0.0006 0.0007 -0.0046 4 00 C2 C2 C2 0.0000 0.0000 0.0000 4 00 C2 C2 H1 0.0000 0.0000 0.0000 4 00 C2 C2 C3 0.0000 0.0000 0.0000 - 4 Rh C2 C2 C2 1.2072 1.1987 -1.2083 - 4 Rh C2 C2 H1 -1.2069 1.1971 -1.2037 - 4 Rh C2 C2 C3 1.2072 1.1987 -1.2083 + 4 Rh C2 C2 C2 2.4611 -2.4611 -2.4611 + 4 Rh C2 C2 H1 2.4611 -2.4611 2.4611 + 4 Rh C2 C2 C3 2.4611 -2.4611 -2.4611 4 C2 C2 C2 H1 0.0000 0.0000 0.0000 - 4 C2 C2 C2 C0 -1.2031 1.2031 -1.2032 + 4 C2 C2 C2 C0 0.0122 0.0447 0.0902 4 C2 C2 C2 C2 0.0000 1.5500 0.0000 - 4 C2 C2 C2 Rh 1.2072 4.3632 -1.2083 - 4 H1 C2 C2 Rh -1.2069 1.1971 -1.2037 - 4 C0 C2 C2 Rh 1.2072 1.1987 -1.2083 - 4 C2 C2 C3 C0 -1.2031 1.2031 -1.2032 + 4 C2 C2 C2 Rh 2.4611 -2.4611 -2.4611 + 4 H1 C2 C2 Rh 2.4611 -2.4611 2.4611 + 4 C0 C2 C2 Rh 2.4611 -2.4611 -2.4611 + 4 C2 C2 C3 C0 0.0122 0.0447 0.0902 4 C2 C2 C3 O3 0.0000 0.0000 0.0000 - 4 C2 C2 C3 H1 -1.2038 1.2018 -1.2062 + 4 C2 C2 C3 H1 -1.2984 -2.4611 2.4611 4 P3 Rh Rh C2 0.0000 0.0000 0.0000 4 P3 Rh Rh H1 0.0000 0.0000 0.0000 4 C2 Rh 00 00 0.0000 0.0000 0.0000 4 C2 C2 00 00 0.0000 0.0000 0.0000 - 4 Rh P3 C2 C2 1.2035 -1.2028 1.2023 - 4 Rh P3 C2 H1 -1.2031 0.5231 -1.2031 + 4 Rh P3 C2 C2 -0.0000 -0.0000 0.0001 + 4 Rh P3 C2 H1 0.0000 0.0001 -0.0000 4 D1 Rh D1 C2 0.0000 0.0000 0.0000 4 Rh D1 C2 C2 0.0000 0.0000 0.0000 4 Rh D1 C2 C0 0.0000 0.0000 0.0000 @@ -585,29 +585,29 @@ 4 D1 C2 C2 C3 0.0000 0.0000 0.0000 4 D1 C2 C2 C2 0.0000 0.0000 0.0000 4 D1 C2 C2 H1 0.0000 0.0000 0.0000 - 4 C2 C2 C0 C0 -1.2031 1.2031 -1.2032 + 4 C2 C2 C0 C0 0.0122 0.0447 0.0902 4 D1 C2 C3 00 0.0000 0.0000 0.0000 - 4 C0 C2 C2 C0 -1.2031 1.2031 -1.2032 - 4 C0 C2 C2 C2 -1.2031 1.2031 -1.2032 - 4 C0 C2 C2 H1 0.0704 0.2843 0.6504 - 4 H1 C2 C2 C0 0.0704 0.2843 0.6504 + 4 C0 C2 C2 C0 0.0122 0.0447 0.0902 + 4 C0 C2 C2 C2 0.0122 0.0447 0.0902 + 4 C0 C2 C2 H1 0.1496 0.0801 0.0321 + 4 H1 C2 C2 C0 0.1496 0.0801 0.0321 4 H1 C2 C2 C2 0.0000 1.5500 0.0000 4 H1 C2 C2 H1 0.0000 1.5500 0.0000 - 4 C0 C2 C3 C0 -1.2031 1.2031 -1.2032 + 4 C0 C2 C3 C0 0.0122 0.0447 0.0902 4 C0 C2 C3 O3 0.0000 0.0000 0.0000 - 4 C0 C2 C3 H1 0.0704 0.2843 0.6504 - 4 H1 C2 C3 C0 0.0704 0.2843 0.6504 + 4 C0 C2 C3 H1 0.1496 0.0801 0.0321 + 4 H1 C2 C3 C0 0.1496 0.0801 0.0321 4 H1 C2 C3 O3 0.0000 0.0000 0.0000 - 4 H1 C2 C3 H1 1.2040 1.2033 -1.2022 + 4 H1 C2 C3 H1 -2.4611 2.4611 -2.4611 4 C0 C2 C2 O3 0.0000 0.0000 0.0000 - 4 C0 C2 C2 O2 0.0000 2.1371 0.0000 + 4 C0 C2 C2 O2 0.0000 0.0000 0.0000 4 H1 C2 C2 O3 0.0000 1.4000 0.0000 4 H1 C2 C2 O2 0.0000 1.7000 0.0000 - 4 Rh C2 C2 C0 1.2072 1.1987 -1.2083 - 4 Rh C2 C2 O2 0.0000 -2.6485 0.0000 - 4 Rh C2 C2 O3 0.0000 2.1410 0.0000 + 4 Rh C2 C2 C0 2.4611 -2.4611 -2.4611 + 4 Rh C2 C2 O2 0.0000 0.0000 0.0000 + 4 Rh C2 C2 O3 0.0000 0.0000 0.0000 4 Rh C2 C2 N2 0.0000 0.0000 0.0000 - 4 Rh C2 C0 H1 -1.2069 1.1971 -1.2037 + 4 Rh C2 C0 H1 2.4611 -2.4611 2.4611 4 C2 C2 C2 C3 0.0000 1.7000 0.0000 4 C2 C2 C2 O3 0.0000 16.2500 0.3000 4 C2 C2 C2 O2 0.0000 1.6500 0.0000 diff --git a/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json b/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json index 41c5fe7..d76313c 100644 --- a/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json +++ b/benchmarks/rh-1,4-conjugate-addition/convergence/validation_results.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T03:35:06.377361+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --n-evals 10 --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T17:44:44.148275+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", "git_dirty": true }, - "q2mm_data": {}, - "ratio_tol": 0.15, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", + "git_dirty": true + }, + "ratio_tol": null, "maxiter": 500, - "n_evals": 10, + "ftol": 1e-12, + "fc_fraction": 0.2, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,66 +34,114 @@ "system": "rh-conjugate", "n_molecules": 10, "n_active_params": 488, - "initial_obj_score": 6464571.330730133, - "initial_jaxloss": 6441876.131475579, - "ratio": 0.9964892955629294, - "ratio_status": "ok", + "starting_point": "qfuerza", + "starting_point_audit": { + "starting_point": "qfuerza", + "n_active": 488, + "n_frozen": 2742, + "by_type": { + "bond_fc": { + "qfuerza_overwritten": 15, + "retained_published": 9, + "frozen": 186 + }, + "bond_eq": { + "qfuerza_overwritten": 15, + "retained_published": 9, + "frozen": 186 + }, + "angle_fc": { + "qfuerza_overwritten": 14, + "retained_published": 32, + "frozen": 281 + }, + "angle_eq": { + "qfuerza_overwritten": 14, + 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0.8400 + 2 C2 C3 SX 107.8000 0.4200 + 2 C2 C3 SX 109.5000 0.4200 + 2 C2 C3 SX 107.8000 0.4200 + 2 C3 SX SX 102.0000 1.0000 + 2 SX C3 SX 110.0000 0.4200 + 2 C3 C3 PX 111.5000 0.4800 + 2 C2 C2 PX 120.0000 0.3800 + 2 H1 C3 PX 109.6000 0.3600 + 2 C3 O3 PX 116.0000 0.7700 + 2 C2 O3 PX 118.0000 0.8000 + 2 C3 PX C3 95.6000 0.5760 + 2 C2 PX C3 92.5000 0.4800 + 2 C2 PX C2 95.0000 0.4800 + 2 C3 PX H1 95.0000 0.4800 + 2 H1 PX H1 92.0000 0.4380 + 2 O3 PX O3 99.5000 0.4500 + 2 C3 C3 F0 109.5000 0.7600 + 2 F0 C3 H1 109.5000 0.5700 + 2 C3 C2 F0 120.0000 0.4500 + 2 F0 C2 H1 120.0000 0.4500 + 2 C2 C3 F0 109.2000 0.6500 + 2 C2 C3 F0 109.0000 0.6500 + 2 C2 C2 F0 121.0000 0.6500 + 2 F0 C3 F0 109.1000 0.7500 + 2 C3 C3 Cl 108.2000 0.6500 + 2 Cl C3 H1 107.5000 0.6000 + 2 C3 C2 Cl 112.6000 0.4500 + 2 Cl C2 H1 112.6000 0.4500 + 2 C2 C3 Cl 109.8000 0.5600 + 2 C2 C3 Cl 109.5000 0.5600 + 2 C2 C2 Cl 118.8000 0.5500 + 2 Cl C3 O3 108.5000 0.5600 + 2 Cl C3 F0 110.4000 0.7500 + 2 Cl C3 Cl 111.7000 0.7600 + 2 Br C3 C3 108.2000 0.7400 + 2 Br C3 H1 106.5000 0.5100 + 2 Br C3 C2 109.1000 0.6300 + 2 Br C2 C3 120.0000 0.4600 + 2 Br C2 H1 112.1000 0.4600 + 2 Br C2 C2 118.1000 0.4500 + 2 Br C3 F0 109.4000 0.7200 + 2 Br C3 Cl 110.7000 0.7200 + 2 Br C3 Br 109.7000 0.6900 + 2 C3 C3 I0 108.9000 0.5700 + 2 C2 C3 I0 108.9000 0.4900 + 2 H1 C3 I0 106.4000 0.6300 + 2 C3 C2 I0 120.0000 0.4000 + 2 H1 C2 I0 112.0000 0.4000 + 2 C3 C3 Si 111.5000 0.4000 + 2 C3 C3 Si 112.7000 0.4000 + 2 C3 C3 Si 109.0000 0.4000 + 2 H1 C3 Si 108.9000 0.5400 + 2 H1 C3 Si 110.0000 0.5400 + 2 H1 C3 Si 109.5000 0.5400 + 2 C3 C2 Si 120.0000 0.4000 + 2 H1 C2 Si 119.5000 0.5250 + 2 C2 C3 Si 109.5000 0.5000 + 2 C2 C3 Si 105.0000 0.5000 + 2 C2 C3 Si 109.5000 0.5000 + 2 C2 C2 Si 122.0000 0.3200 + 2 C3 O3 Si 114.6000 0.4000 + 2 Si O3 Si 145.7000 0.1500 + 2 Si C3 Si 117.0000 0.3500 + 2 Si C3 Si 119.5000 0.3500 + 2 Si C3 Si 109.5000 0.3500 + 2 Si C2 Si 120.0000 0.4000 + 2 C3 Si C3 109.2000 0.4800 + 2 C3 Si C3 110.4000 0.4800 + 2 C3 Si C3 109.5000 0.4800 + 2 C3 Si H1 111.0000 0.4000 + 2 C3 Si H1 107.0000 0.4000 + 2 C3 Si H1 109.3000 0.4000 + 2 H1 Si H1 109.5000 0.4600 + 2 H1 Si H1 108.7000 0.4600 + 2 H1 Si H1 106.5000 0.4600 + 2 C2 Si C3 110.2000 0.4000 + 2 C2 Si H1 109.5000 0.5500 + 2 C2 Si C2 104.5000 0.6000 + 2 C3 Si O3 108.5000 0.3500 + 2 H1 Si O3 109.5000 0.3500 + 2 O3 Si O3 113.5000 0.4500 + 2 C3 Si Si 109.0000 0.4500 + 2 H1 Si Si 109.4000 0.4200 + 2 C2 Si Si 110.2000 0.4000 + 2 Si Si Si 111.2000 0.2500 + 2 Si Si Si 110.8000 0.2500 + 2 Si Si Si 118.0000 0.2500 + 2 00 C3 00 110.0000 0.6000 + 2 00 C2 00 120.0000 0.5000 + 2 00 C1 00 180.0000 0.3000 + 2 00 CR 00 120.0000 0.4000 + 2 00 CP 00 120.0000 2.0000 + 2 00 O2 00 120.0000 0.3000 + 2 00 O3 00 106.0000 0.7000 + 2 00 N2 00 120.0000 0.7000 + 2 00 N3 00 108.0000 0.7000 + 2 00 N4 00 120.0000 0.7000 + 2 00 N5 00 110.0000 0.7000 + 2 00 SX 00 96.0000 0.9000 + 2 00 PX 00 110.0000 0.6000 + 2 00 PX 00 100.0000 0.6000 + 2 00 Si 00 109.5000 0.5500 + 2 00 Z0 00 109.5000 0.6000 + 2 00 Cl 00 109.5000 0.5000 + 2 00 Br 00 109.5000 0.4000 + 2 00 I0 00 109.5000 0.3000 + 2 HX RH PX 85.4339 0.7558 + 2 HX RH PX 84.3121 0.4871 + 2 HX RH HX 84.8617 0.0000 + 2 C2 RH HX 168.5483 0.2779 + 2 C2 RH HX 93.0980 1.2412 + 2 HX RH PX 168.7540 0.0000 + 2 HX RH PX 89.4721 0.0000 + 2 C2 RH PX 108.8086 0.1934 + 2 C2 RH PX 113.9045 1.2435 + 2 C2 RH PX 90.4351 0.6365 + 2 C2 RH PX 169.9754 0.1161 + 2 C2 RH HX 85.5483 0.8171 + 2 C2 RH HX 92.2411 0.9907 + 2 C2 RH C2 71.8505 0.0009 + 2 C2 HX RH 91.6755 2.3427 + 2 00 C2 HX 94.2706 0.1214 + 2 C2 C2 HX 113.3287 0.0000 + 2 C0 C2 RH 165.0487 0.0185 + 2 C2 C2 RH 111.9420 2.4856 + 2 C2 C2 RH 70.9553 5.7670 + 2 RH C2 RH 105.8079 0.9413 + 2 N2 C2 RH 115.5720 1.0594 + 2 PX RH PX 86.0062 4.7580 + 4 00 00 C2 Rh 0.0000 0.0000 0.0000 + 4 00 00 C2 C2 0.0000 0.0000 0.0000 + 4 00 Rh Rh C2 0.0000 0.0000 0.0000 + 4 C2 Rh Rh C2 0.0000 0.0000 -1.3036 + 4 00 Rh Rh P3 0.0000 0.0000 0.0000 + 4 Rh Rh C2 00 0.0000 0.0000 0.0000 + 4 Rh Rh C2 C2 0.0000 4.0581 0.0000 + 4 C2 Rh C2 00 0.0000 0.0000 0.0000 + 4 C2 Rh C2 C2 -1.2051 -1.2122 -1.1963 + 4 Rh Rh C2 H1 0.0000 0.0000 0.0000 + 4 Rh Rh C2 C0 0.0000 0.0000 1.7364 + 4 P3 Rh C2 C2 1.2027 -7.3419 -1.1993 + 4 P3 Rh C2 C0 1.2027 -1.2415 -1.1993 + 4 P3 Rh C2 H1 -1.2026 -1.2056 1.2011 + 4 C2 Rh C2 H1 1.2040 -1.2081 -1.2139 + 4 C2 Rh C2 C0 -1.2051 -1.2122 -1.1963 + 4 C2 Rh P3 C2 -1.2035 -1.5113 1.2002 + 4 00 C2 C2 C2 0.0000 0.0000 0.0000 + 4 00 C2 C2 H1 0.0000 0.0000 0.0000 + 4 00 C2 C2 C3 0.0000 0.0000 0.0000 + 4 Rh C2 C2 C2 1.2072 1.1987 -1.2083 + 4 Rh C2 C2 H1 -1.2069 1.1971 -1.2037 + 4 Rh C2 C2 C3 1.2072 1.1987 -1.2083 + 4 C2 C2 C2 H1 0.0000 0.0000 0.0000 + 4 C2 C2 C2 C0 -1.2031 1.2031 -1.2032 + 4 C2 C2 C2 C2 0.0000 1.5500 0.0000 + 4 C2 C2 C2 Rh 1.2072 4.3632 -1.2083 + 4 H1 C2 C2 Rh -1.2069 1.1971 -1.2037 + 4 C0 C2 C2 Rh 1.2072 1.1987 -1.2083 + 4 C2 C2 C3 C0 -1.2031 1.2031 -1.2032 + 4 C2 C2 C3 O3 0.0000 0.0000 0.0000 + 4 C2 C2 C3 H1 -1.2038 1.2018 -1.2062 + 4 P3 Rh Rh C2 0.0000 0.0000 0.0000 + 4 P3 Rh Rh H1 0.0000 0.0000 0.0000 + 4 C2 Rh 00 00 0.0000 0.0000 0.0000 + 4 C2 C2 00 00 0.0000 0.0000 0.0000 + 4 Rh P3 C2 C2 1.2035 -1.2028 1.2023 + 4 Rh P3 C2 H1 -1.2031 0.5231 -1.2031 + 4 D1 Rh D1 C2 0.0000 0.0000 0.0000 + 4 Rh D1 C2 C2 0.0000 0.0000 0.0000 + 4 Rh D1 C2 C0 0.0000 0.0000 0.0000 + 4 Rh D1 C2 H1 0.0000 0.0000 0.0000 + 4 C2 D1 C2 C3 0.0000 0.0000 0.0000 + 4 C2 D1 C2 C2 0.0000 0.0000 0.0000 + 4 C2 D1 C2 H1 0.0000 0.0000 0.0000 + 4 D1 C2 C2 C3 0.0000 0.0000 0.0000 + 4 D1 C2 C2 C2 0.0000 0.0000 0.0000 + 4 D1 C2 C2 H1 0.0000 0.0000 0.0000 + 4 C2 C2 C0 C0 -1.2031 1.2031 -1.2032 + 4 D1 C2 C3 00 0.0000 0.0000 0.0000 + 4 C0 C2 C2 C0 -1.2031 1.2031 -1.2032 + 4 C0 C2 C2 C2 -1.2031 1.2031 -1.2032 + 4 C0 C2 C2 H1 0.0704 0.2843 0.6504 + 4 H1 C2 C2 C0 0.0704 0.2843 0.6504 + 4 H1 C2 C2 C2 0.0000 1.5500 0.0000 + 4 H1 C2 C2 H1 0.0000 1.5500 0.0000 + 4 C0 C2 C3 C0 -1.2031 1.2031 -1.2032 + 4 C0 C2 C3 O3 0.0000 0.0000 0.0000 + 4 C0 C2 C3 H1 0.0704 0.2843 0.6504 + 4 H1 C2 C3 C0 0.0704 0.2843 0.6504 + 4 H1 C2 C3 O3 0.0000 0.0000 0.0000 + 4 H1 C2 C3 H1 1.2040 1.2033 -1.2022 + 4 C0 C2 C2 O3 0.0000 0.0000 0.0000 + 4 C0 C2 C2 O2 0.0000 2.1371 0.0000 + 4 H1 C2 C2 O3 0.0000 1.4000 0.0000 + 4 H1 C2 C2 O2 0.0000 1.7000 0.0000 + 4 Rh C2 C2 C0 1.2072 1.1987 -1.2083 + 4 Rh C2 C2 O2 0.0000 -2.6485 0.0000 + 4 Rh C2 C2 O3 0.0000 2.1410 0.0000 + 4 Rh C2 C2 N2 0.0000 0.0000 0.0000 + 4 Rh C2 C0 H1 -1.2069 1.1971 -1.2037 + 4 C2 C2 C2 C3 0.0000 1.7000 0.0000 + 4 C2 C2 C2 O3 0.0000 16.2500 0.3000 + 4 C2 C2 C2 O2 0.0000 1.6500 0.0000 + 4 C2 C2 C2 N2 0.0000 1.8000 0.0000 + 4 00 C2 C2 O2 0.0000 0.0000 0.0000 + 4 00 C2 C2 N2 0.0000 0.0000 0.0000 + 4 H1 C3 C3 H1 0.0000 0.0000 0.2380 + 4 C3 C3 C3 H1 0.0000 0.0000 0.2800 + 4 C3 C3 C3 C3 0.1850 0.1700 0.5200 + 4 C3 C3 C3 C2 0.2000 -0.2000 1.3000 + 4 C3 C3 C3 C1 0.2000 -0.2600 0.0930 + 4 C2 C3 C3 H1 0.0000 0.0000 0.1800 + 4 H1 C3 C3 C2 0.0000 0.0000 0.5000 + 4 C3 C3 C2 C3 0.0600 0.0300 1.2500 + 4 H1 C3 C2 C3 0.0000 0.0000 0.5400 + 4 H1 C3 C2 H1 0.0000 0.0000 0.5800 + 4 H1 C1 C1 H1 0.0400 0.0000 0.0000 + 4 C3 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C3 C3 C2 C2 -0.7000 -0.2000 -0.5500 + 4 C3 C3 C2 C1 -0.4400 0.2400 0.0600 + 4 C3 C3 C1 C1 0.0000 0.0010 0.0000 + 4 H1 C3 C2 C2 0.0000 0.0000 -0.0900 + 4 C3 C2 C2 C3 -0.3000 8.0000 0.0000 + 4 C3 C2 C2 H1 0.0000 10.0000 0.0000 + 4 C2 C3 C3 C2 1.1000 0.0000 1.5000 + 4 C2 C3 C3 C1 0.0000 0.0000 0.0930 + 4 C2 C3 C2 C3 -0.9000 0.0000 -0.3000 + 4 C2 C3 C2 H1 0.0000 0.0000 0.8000 + 4 C3 C2 C2 C2 -0.6100 7.0000 0.0000 + 4 C3 C1 C1 C2 0.0000 0.0010 0.0000 + 4 C3 C1 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 H1 0.0000 0.0010 0.0000 + 4 C1 C1 C1 C1 0.0000 0.0010 0.0000 + 4 H1 C2 C2 C3 0.0000 2.0000 0.0000 + 4 H1 C3 C2 C1 0.0000 0.0000 -0.2400 + 4 H1 C3 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C2 C2 C1 0.0000 15.0000 0.0000 + 4 C2 C3 C2 C2 0.2500 -0.6500 0.6000 + 4 C2 C2 C1 C1 0.0000 0.0010 0.0000 + 4 C2 C1 C1 C2 0.0000 0.0010 0.0000 + 4 C1 C3 C3 H1 0.0000 0.0000 0.5600 + 4 C1 C3 C2 H1 0.0000 0.0000 0.7800 + 4 C1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 C1 C3 C2 C3 0.0000 0.0000 0.7800 + 4 C1 C3 C2 C2 0.0000 0.0000 0.1000 + 4 C1 C3 C3 C1 1.0000 0.0000 0.0930 + 4 C3 C3 C3 O3 0.2000 0.0000 0.3000 + 4 C3 C3 O3 C3 0.4500 0.0500 0.7570 + 4 C3 C3 C2 O3 -0.4000 1.0000 0.0000 + 4 C3 C3 O3 C2 0.0000 0.0000 0.4000 + 4 C3 C2 O3 C3 2.3000 4.0000 0.0000 + 4 C2 C3 C3 O3 0.0000 0.0000 0.1800 + 4 C2 C3 O3 C3 0.0000 0.0000 0.4030 + 4 O3 C3 C2 C3 0.0000 0.0000 0.0000 + 4 C3 C2 C2 O3 0.0000 1.6000 0.0000 + 4 C3 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C2 C3 C2 O3 0.0000 0.0000 0.0000 + 4 C2 C2 O3 C3 3.5300 2.3000 -3.5300 + 4 O3 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C1 C3 C3 O3 0.0000 -0.4000 0.1800 + 4 H1 C3 C3 O3 0.0000 0.0000 0.3000 + 4 H1 C3 C2 O3 0.0000 0.0000 0.2000 + 4 H1 C3 O3 C3 0.0000 0.0000 0.6800 + 4 H1 C3 O3 C2 0.0000 0.0000 0.5300 + 4 H1 C2 O3 C3 3.0000 3.1000 0.0000 + 4 O3 C3 C2 H1 0.0000 0.0000 0.0000 + 4 H1 C2 O3 C2 0.0000 0.0000 0.0000 + 4 C3 C3 O3 O3 0.0000 0.0000 0.3550 + 4 C3 O3 O3 C3 2.6100 -2.5500 0.8450 + 4 O3 C3 C3 O3 1.0000 -2.0000 0.3000 + 4 O3 C3 O3 C3 1.2500 -3.0000 0.8500 + 4 O3 C2 C2 O3 -2.0000 16.2500 0.0000 + 4 O3 C3 C2 O3 3.5500 -0.0200 -2.0900 + 4 O3 C3 O3 H1 0.7000 -2.3500 0.2000 + 4 O3 C3 O3 O3 0.0000 0.0000 0.4030 + 4 H1 C3 O3 O3 0.5000 0.0000 0.7750 + 4 C0 C3 C2 O2 0.0000 0.0000 0.0000 + 4 C3 C3 C2 O2 -0.4570 1.1060 -0.1600 + 4 C3 C2 C2 O2 2.1200 15.0000 0.0000 + 4 C3 C2 C2 OM 0.0000 1.7000 0.0000 + 4 C2 C3 C2 O2 0.0000 0.0000 -0.3500 + 4 C2 C2 C2 OM 0.0000 3.0000 0.0000 + 4 H1 C3 C2 OM 0.0000 0.0000 0.0000 + 4 C0 C3 C2 OM 0.0000 0.0000 0.0000 + 4 H1 C3 C2 O2 -0.1540 0.0440 -0.0860 + 4 H1 C2 C2 N2 0.0000 1.8000 0.0000 + 4 O3 C3 C2 O2 -0.4200 2.3300 0.6400 + 4 O2 C2 O3 C3 0.0000 6.0000 0.0000 + 4 O2 C2 O3 C2 -1.6600 8.9800 0.0000 + 4 C3 C3 C3 N3 -0.3020 0.6960 0.4990 + 4 C3 C3 N3 C3 0.9580 -0.1550 0.7660 + 4 C3 C3 N3 C2 0.0000 0.0000 0.4500 + 4 C2 C3 C3 N3 0.0000 0.0000 0.1800 + 4 C2 C3 N3 C3 0.0000 0.0000 0.0000 + 4 N3 C3 C2 C3 0.0000 0.0000 0.0000 + 4 N3 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 N3 C3 -1.6500 3.2000 0.0000 + 4 C2 C2 C2 N3 0.0000 9.0000 0.0000 + 4 H1 C3 C3 N3 0.0000 0.0000 0.3740 + 4 H1 C3 N3 C3 0.0720 -0.0120 0.5630 + 4 H1 C3 N3 C2 0.0000 0.0000 0.6500 + 4 H1 C2 N3 C3 1.6700 1.6000 0.0000 + 4 N3 C3 C2 H1 0.0000 0.0000 0.0000 + 4 H1 C2 C2 N3 0.0000 9.0000 0.0000 + 4 O3 C3 C3 N3 0.0000 -3.2200 1.0000 + 4 N3 C3 C2 O2 0.0000 0.0000 0.0000 + 4 C3 C3 N3 N3 -0.2000 0.7300 0.8000 + 4 C3 N3 N3 C3 0.9000 -6.8000 0.2100 + 4 N3 C3 C3 N3 -0.0690 -1.2670 1.3800 + 4 N3 C3 N3 C3 0.0000 0.0000 0.3500 + 4 C2 C3 N3 N3 0.0000 0.0000 0.0000 + 4 H1 C3 N3 N3 0.0000 0.0000 0.5200 + 4 N3 C3 N3 N3 0.0000 0.0000 0.3500 + 4 C3 C3 C3 N2 0.0000 0.0000 0.4000 + 4 C3 C3 N2 C3 0.0000 0.0000 0.9100 + 4 C3 C3 N2 C2 0.0000 0.0000 0.0000 + 4 C2 C3 C3 N2 0.0000 0.0000 0.0000 + 4 C3 C3 C2 N2 0.7000 -1.1000 0.3000 + 4 C3 C2 N2 C3 1.1000 3.8000 0.0000 + 4 C3 C2 N2 H3 0.0000 3.8000 0.0000 + 4 C3 C2 C2 N2 0.0000 2.5000 0.0000 + 4 C2 C3 N2 C3 0.0000 0.0000 0.4570 + 4 C2 C2 N2 C3 0.0000 5.0000 0.0000 + 4 C2 C3 N2 C2 2.3000 -1.2000 0.8000 + 4 H1 C3 C3 N2 0.0000 0.0000 0.5000 + 4 H1 C3 N2 C3 0.0000 0.0000 0.4600 + 4 H1 C3 N2 C2 0.0000 0.0000 0.0100 + 4 H1 C3 C2 N2 0.0000 0.0000 0.2300 + 4 H1 C2 N2 C3 1.0000 3.9000 0.0000 + 4 O3 C3 C3 N2 0.0000 0.0000 0.0000 + 4 N2 C3 C2 O3 0.0000 0.8000 1.5000 + 4 O2 C2 N2 C3 -0.9000 12.0000 0.0000 + 4 N2 C3 C2 O2 0.1000 0.7000 2.1000 + 4 O2 C2 N2 C2 0.6000 1.3000 0.0000 + 4 N3 C3 C2 N2 0.0000 0.0000 0.0000 + 4 N2 C2 N2 C3 0.0000 0.0000 0.0000 + 4 N2 C3 C2 N2 -0.7000 0.7000 0.2000 + 4 N2 C2 N2 C2 0.8000 1.3000 0.0000 + 4 C3 C3 C3 F0 0.0000 -0.0860 0.9300 + 4 F0 C3 C2 C2 1.2430 1.4450 -1.2430 + 4 C2 C2 C2 F0 0.0000 15.0000 0.0000 + 4 F0 C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 F0 0.0000 0.0000 0.3510 + 4 F0 C3 C2 H1 0.8480 0.0000 0.0000 + 4 H1 C2 C2 F0 0.0000 15.0000 0.0000 + 4 O3 C3 C3 F0 0.0000 -1.4000 0.1800 + 4 F0 C3 C2 O2 0.0000 4.0000 0.0000 + 4 F0 C3 C3 F0 -0.1000 -2.0000 0.2000 + 4 F0 C2 C2 F0 -2.3000 15.5000 0.0000 + 4 C3 C3 C3 Cl 0.0000 -0.2500 0.5500 + 4 C3 C2 C2 Cl 0.3200 15.5000 0.0000 + 4 Cl C3 C2 C2 0.5000 0.3000 -0.5000 + 4 C2 C2 C2 Cl 0.0000 15.0000 0.0000 + 4 Cl C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 Cl 0.0000 0.0000 0.4060 + 4 Cl C3 C2 H1 1.5000 0.0000 0.0000 + 4 H1 C2 C2 Cl 0.0000 15.0000 0.0000 + 4 O3 C3 C3 Cl 0.0000 0.2000 0.1800 + 4 Cl C3 O3 C3 0.5000 -0.4200 0.0000 + 4 O3 C2 C2 Cl -0.5000 15.5000 0.0000 + 4 Cl C3 C2 O2 0.0000 2.6000 0.0000 + 4 F0 C3 C3 Cl 0.0000 0.0000 0.2530 + 4 Cl C3 C3 Cl -0.2400 0.6200 0.5400 + 4 Cl C2 C2 Cl -1.6000 15.5000 0.0000 + 4 C3 C3 C3 Br 0.0000 -0.4100 1.0600 + 4 C2 C2 C2 Br 0.0000 15.0000 0.0000 + 4 Br C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 Br 0.0000 0.0000 0.3850 + 4 H1 C2 C2 Br 0.0000 15.0000 0.0000 + 4 O3 C3 C3 Br 0.0000 -1.4000 0.1800 + 4 O3 C2 C2 Br 0.0000 15.5000 0.0000 + 4 Br C3 C2 O2 0.0000 0.7800 0.0000 + 4 F0 C3 C3 Br 0.0000 0.0000 0.2530 + 4 Cl C3 C3 Br 0.0000 0.0000 0.2670 + 4 Br C3 C3 Br 0.0000 0.0000 0.0000 + 4 Br C2 C2 Br -0.8000 15.5000 0.0000 + 4 C3 C3 C3 I0 0.0000 -0.5000 0.2670 + 4 I0 C3 C2 C3 0.0000 0.0000 0.0000 + 4 H1 C3 C3 I0 0.0000 0.0000 0.2670 + 4 O3 C3 C3 I0 0.0000 0.0000 0.0000 + 4 I0 C1 C2 O2 0.0000 0.0000 -0.0170 + 4 C3 C3 C3 SX 0.0000 0.2000 0.4000 + 4 C3 C3 SX C3 -0.4400 -0.2600 0.6000 + 4 C2 C3 C3 SX 0.0000 0.0000 0.4830 + 4 C2 C3 SX C3 0.0000 0.0000 0.4830 + 4 SX C3 C2 C3 0.0000 0.0000 0.0000 + 4 SX C3 C2 C2 0.0000 0.0000 0.1000 + 4 H1 C3 C3 SX 0.0000 0.0000 0.5400 + 4 H1 C3 SX C3 0.0000 0.0000 0.6600 + 4 SX C3 C2 H1 0.0000 0.0000 0.1000 + 4 O3 C3 C3 SX -0.7000 0.8000 -0.1000 + 4 SX C3 C2 O2 0.0000 0.0000 0.0000 + 4 N2 C3 C3 SX 0.0000 0.0000 0.1000 + 4 C3 C3 SX SX -0.2000 0.0000 0.0000 + 4 C3 SX SX C3 1.8500 -7.5550 2.3400 + 4 H1 SX SX C3 0.8500 -6.6850 0.7500 + 4 SX C3 C3 SX 1.2500 -0.3000 0.0000 + 4 SX C3 SX C3 0.0000 -0.9000 0.3000 + 4 C2 C3 SX SX -0.3000 0.0000 0.1000 + 4 H1 C3 SX SX 0.3000 0.0000 0.6000 + 4 SX C3 SX SX 0.2000 0.0000 0.1000 + 4 C3 C3 SX O2 -0.2350 -0.1500 0.1750 + 4 H1 C3 SX O2 0.0000 0.0000 0.1750 + 4 SX C3 SX O2 0.0000 0.0000 0.0000 + 4 C3 C3 C3 Si 0.0000 0.0000 0.5000 + 4 C3 C3 Si C3 0.0000 0.0000 0.1670 + 4 C3 C3 C2 Si 0.0000 0.0000 0.3500 + 4 C3 C3 Si C2 0.0000 0.0000 0.1670 + 4 C3 C2 Si C3 0.0000 0.0000 0.3500 + 4 C2 C3 C3 Si 0.0000 0.0000 0.1670 + 4 C2 C3 Si C3 0.0000 0.0000 0.1670 + 4 C3 C2 C2 Si 0.0000 6.4500 0.0000 + 4 C3 C2 Si C2 -0.4400 -0.2400 0.0600 + 4 C2 C3 Si C2 0.0000 0.0000 0.4000 + 4 C2 C2 Si C3 -0.3000 0.3000 0.0000 + 4 Si C3 C2 C2 -0.7500 0.0000 0.5050 + 4 C2 C2 C2 Si 0.0000 6.4500 0.0000 + 4 C2 C2 Si C2 0.0000 0.0000 0.2320 + 4 C3 C3 Si H1 0.0000 0.0000 0.2720 + 4 H1 C3 C3 Si 0.0000 0.0000 0.2250 + 4 H1 C3 Si C3 0.0000 0.0000 0.1950 + 4 C2 C3 Si H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si C2 0.0000 0.0000 0.1170 + 4 H1 C2 Si C3 0.0000 0.0000 0.7170 + 4 Si C3 C2 H1 0.0000 0.0000 0.7170 + 4 C2 C2 Si H1 0.3000 0.0000 0.0000 + 4 H1 C2 C2 Si 0.0000 6.4500 0.0000 + 4 H1 C2 Si C2 0.0000 0.0000 0.6000 + 4 H1 C3 Si H1 0.0000 0.0000 0.1760 + 4 H1 C2 Si H1 0.0000 0.0000 0.5200 + 4 C3 C3 O3 Si 0.0000 0.0000 0.4000 + 4 C3 C3 Si O3 0.0000 0.0000 0.1670 + 4 C3 O3 Si C3 0.0000 0.0000 0.2300 + 4 C3 O3 Si H1 0.0000 0.0000 0.3200 + 4 H1 C3 O3 Si 0.0000 0.0000 0.4000 + 4 H1 C3 Si O3 0.0000 0.0000 0.2100 + 4 C3 O3 Si O3 0.0000 0.0000 0.1500 + 4 C3 C3 Si Si 0.0000 0.0000 0.3000 + 4 C3 Si Si C3 0.0000 0.0000 0.1070 + 4 Si C3 C3 Si 0.0000 0.0000 0.1670 + 4 Si C3 Si C3 0.0000 0.0000 0.1000 + 4 C3 Si Si C2 0.0070 0.2700 0.0930 + 4 C2 C2 Si Si -0.4400 -0.2400 0.0600 + 4 C2 Si Si C2 0.0000 0.0000 0.4000 + 4 Si C2 C2 Si 0.0000 6.4500 0.0000 + 4 C3 Si Si H1 0.0200 0.0000 0.1270 + 4 H1 C3 Si Si 0.0000 0.0000 0.2700 + 4 Si C3 Si H1 0.0000 0.0000 0.1670 + 4 C2 Si Si H1 0.0000 0.0000 0.4500 + 4 H1 Si Si H1 0.0000 0.0000 0.1320 + 4 Si O3 Si C3 0.0000 0.0000 0.1000 + 4 Si O3 Si H1 0.0000 0.0000 0.1000 + 4 Si O3 Si O3 0.0000 0.0000 0.1000 + 4 C3 Si Si Si 0.0000 0.0000 0.3500 + 4 H1 Si Si Si 0.0000 0.0000 0.0700 + 4 Si Si Si Si 0.0000 0.0000 0.1250 + 4 C3 C3 O3 H2 0.4000 0.0000 0.1000 + 4 C2 C3 O3 H2 0.8000 0.0000 0.0900 + 4 C2 C2 O3 H2 2.0000 1.7000 -2.0000 + 4 H1 C3 O3 H2 0.0000 0.0000 0.2000 + 4 C3 O3 O3 H2 1.6550 -2.0050 0.5450 + 4 O3 C3 O3 H2 0.0000 0.0000 0.0000 + 4 H2 O3 O3 H2 -0.8000 -1.9450 -0.1000 + 4 C3 C3 N3 H3 0.0730 -0.4220 0.3270 + 4 C2 C3 N3 H3 0.0000 0.0000 0.0000 + 4 C2 C2 N3 H3 0.0000 2.5000 0.0000 + 4 H1 C3 N3 H3 0.1210 -0.6480 0.1990 + 4 H1 C2 N3 H3 0.0000 3.3000 0.0000 + 4 C3 N3 N3 H3 2.0000 -8.5000 0.8000 + 4 N3 C3 N3 H3 0.0000 0.0000 0.0000 + 4 N3 N3 N3 H3 0.0250 0.0000 0.0000 + 4 H3 N3 N3 H3 1.8000 -9.6800 0.2100 + 4 C3 C2 O3 H2 0.0000 0.5000 0.0000 + 4 H1 C2 O3 H2 0.0000 0.0000 0.0000 + 4 O2 C2 O3 H2 -3.2850 5.6000 0.0000 + 4 C3 C3 C3 PX 0.2000 0.0000 0.5000 + 4 C3 C3 PX C3 -0.1750 0.0000 0.6900 + 4 C3 C3 PX C2 -0.1200 -0.2500 0.3000 + 4 C2 C2 PX C3 0.0000 0.0000 0.4000 + 4 C2 C2 C2 PX 0.0000 16.2500 0.0000 + 4 C2 C2 PX C2 0.0000 0.2000 0.0000 + 4 C2 C3 C3 PX 0.0000 0.0000 0.4000 + 4 C3 C3 PX H1 -0.5200 -0.4000 0.6640 + 4 H1 C3 C3 PX 0.0000 0.0000 0.5000 + 4 H1 C3 PX C3 0.0500 0.0000 0.4800 + 4 H1 C3 PX C2 0.0500 0.0000 0.2000 + 4 H1 C2 C2 PX 0.0000 16.2500 0.0000 + 4 H1 C3 PX H1 0.0000 0.0000 0.4840 + 4 C3 C3 O3 PX -0.2000 4.6000 0.4500 + 4 C2 C2 O3 PX 0.1000 4.6000 0.0000 + 4 H1 C3 O3 PX 0.0000 0.0000 0.5300 + 4 H1 C2 O3 PX -0.1000 2.0000 0.0000 + 4 C3 O3 PX O3 0.0000 0.0000 0.4000 + 4 C2 O3 PX O3 0.2000 0.0000 -0.3000 + 4 C3 C3 N2 H3 0.0000 0.0000 0.0100 + 4 C2 C3 N2 H3 0.0000 0.0000 0.3000 + 4 H1 C3 N2 H3 0.0000 0.0000 0.0800 + 4 H1 C2 N2 H3 0.0000 4.6000 0.0000 + 4 O2 C2 N2 H3 1.0000 4.1000 0.0000 + 4 N2 C2 N2 H3 0.0000 0.0000 0.0000 + 4 C3 C3 C3 CR 0.1700 0.2700 0.0930 + 4 C3 C3 CR C3 0.4000 0.0300 0.5000 + 4 C3 C3 CR H1 0.0000 0.2000 0.2000 + 4 H1 C3 C3 CR 0.0000 0.0000 0.1000 + 4 H1 C3 CR C3 0.0000 0.0000 0.3400 + 4 H1 C3 CR H1 0.0000 0.0000 0.2500 + 4 CR C3 C3 CR 0.2000 0.2700 0.0900 + 4 C3 C3 N2 CP 0.0000 0.0000 0.6000 + 4 H1 C3 N2 CP 0.0000 0.0000 0.1000 + 4 C3 N2 CP N2 0.0000 4.5000 0.0000 + 4 H3 N2 CP N2 0.0000 4.5000 0.0000 + 4 C3 C3 C3 N5 0.1000 0.4000 0.5000 + 4 C3 C3 N5 C3 -0.2000 0.7300 0.8000 + 4 C2 C3 C3 N5 0.0000 0.0000 0.1800 + 4 C2 C3 N5 C3 0.0000 0.0000 0.0000 + 4 C3 C2 C2 N5 0.0000 15.0000 0.0000 + 4 C3 C2 N5 C2 0.0000 10.0000 0.0000 + 4 N5 C3 C2 C2 0.0000 0.0000 0.0000 + 4 C2 C2 C2 N5 1.0000 15.0000 0.0000 + 4 C2 C2 N5 C2 0.0000 10.0000 0.0000 + 4 H1 C3 C3 N5 -0.1500 0.0000 0.1500 + 4 H1 C3 N5 C3 0.0000 0.0000 0.5200 + 4 H1 C3 C2 N5 0.0000 0.0000 -0.2400 + 4 H1 C3 N5 C2 0.0000 0.0000 -0.2400 + 4 H1 C2 N5 C3 0.0000 10.0000 0.0000 + 4 H1 C2 C2 N5 0.0000 15.0000 0.0000 + 4 H1 C2 N5 C2 0.0000 10.0000 0.0000 + 4 O3 C3 C3 N5 0.0000 -0.6000 0.3000 + 4 N5 C3 C2 O2 0.0000 0.0000 0.1000 + 4 N3 C3 N5 C3 0.0000 0.0000 0.3500 + 4 N5 C3 C2 N2 0.0000 0.0000 0.1000 + 4 SX C3 C3 N5 0.0000 0.0000 0.1000 + 4 C3 C3 N5 H4 0.0000 0.1200 0.1000 + 4 C2 C3 N5 H4 0.0000 0.0000 0.2000 + 4 H1 C3 N5 H4 0.0000 0.0000 0.2500 + 4 C3 C3 C3 N4 0.0000 0.0000 0.8000 + 4 C2 C2 C2 N4 0.0000 8.0000 0.0000 + 4 H1 C3 C3 N4 0.0000 0.0000 0.3000 + 4 H1 C2 C2 N4 0.0000 8.5000 0.0000 + 4 C3 C3 N4 O2 0.0000 0.6100 0.0000 + 4 C2 C2 N4 O2 0.0000 1.0000 0.0000 + 4 H1 C3 N4 O2 0.0000 0.0000 0.0600 + 4 H1 C2 N4 O2 0.0000 1.3000 0.0000 + 4 C3 C3 N4 OM 0.0000 0.6100 0.0000 + 4 C2 C2 N4 OM 0.0000 1.3000 0.0000 + 4 H1 C3 N4 OM 0.0000 0.0000 0.0600 + 4 H1 C2 N4 OM 0.0000 1.3000 0.0000 + 4 N4 C2 C2 N4 0.0000 10.0000 0.0000 + 4 O2 C2 C2 O2 0.0000 0.1000 0.0000 + 4 C2 C2 SX C3 0.0000 1.8000 0.0000 + 4 O2 C2 C2 00 0.0000 0.1000 0.0000 + 4 00 C2 C2 00 0.0000 15.0000 0.0000 + 4 00 C2 N3 00 0.0000 0.0000 0.0000 + 4 O2 C2 N2 00 0.0000 4.5000 0.0000 + 4 00 C2 N2 00 0.0000 10.0000 0.0000 + 4 00 C3 SX 00 0.0000 0.0000 0.5000 + 4 00 C2 N4 00 0.0000 2.0000 0.0000 + 4 00 C2 Si 00 0.0000 0.0000 0.0000 + 4 00 C2 C3 Br 0.0000 0.0000 0.0000 + 4 00 C3 C3 Br 0.0000 0.0000 0.0000 + 4 00 00 C3 Br 0.0000 0.0000 0.2000 + 4 00 C2 C3 00 0.0000 0.0000 -0.2000 + 4 C3 C2 C3 H1 0.7500 -0.2500 0.0000 + 4 C3 C2 C3 C3 1.5000 -0.5000 0.5000 + 4 C3 C2 C2 00 0.0000 -0.5000 0.0000 + 4 O2 C2 O3 00 -1.7000 9.0000 0.0000 + 4 OM C2 C3 00 0.0000 0.0000 0.0000 + 4 00 C3 C3 00 0.0000 0.0000 0.3500 + 4 00 C2 O2 00 0.0000 15.0000 0.0000 + 4 00 C2 O3 00 0.0000 1.5000 0.0000 + 4 00 C3 O3 00 0.0000 0.0000 0.5000 + 4 N2 C2 N2 00 0.0000 4.0000 0.0000 + 4 00 C3 N3 00 0.0000 0.0000 0.3500 + 4 00 C3 N2 00 0.0000 0.0000 0.4000 + 4 00 N3 N3 00 0.0000 0.0000 0.0000 + 4 00 N2 N2 00 0.0000 10.0000 0.0000 + 4 00 C3 N4 00 0.0000 0.0000 0.0000 + 4 00 C3 N5 00 0.0000 0.0000 0.5000 + 4 00 C3 PX 00 0.0000 0.0000 0.3500 + 4 00 C2 PX 00 0.0000 0.0000 0.0000 + 4 00 O3 PX 00 0.0000 0.0000 1.0000 + 4 00 O3 Si 00 0.0000 0.0000 0.2000 + 4 00 N3 Si 00 0.0000 0.0000 0.2000 + 4 00 N2 Si 00 0.0000 0.0000 0.2000 + 4 00 Si Si 00 0.0000 0.0000 0.1000 + 4 00 C2 SX 00 0.0000 0.6000 0.0000 + 4 00 O3 SX 00 0.0000 0.0000 0.2500 + 4 00 N3 SX 00 0.0000 0.0000 0.2500 + 4 00 N2 SX 00 0.0000 0.0000 0.0000 + 4 00 SX SX H1 0.0000 -7.0000 0.0000 + 4 00 SX SX 00 0.0000 -4.0000 0.0000 + 4 00 C1 00 00 0.0000 0.0000 0.0000 + 4 C2 O2 00 00 0.0000 0.8000 0.0000 + 4 C2 00 00 00 0.0000 0.0500 0.0000 + 4 CP 00 00 00 0.0000 0.8000 0.0000 + 4 N2 00 00 00 0.0000 0.0500 0.0000 + 4 00 RH PX 00 0.0000 0.0000 0.0000 + 4 00 RH HX 00 0.0000 0.0000 0.0000 + 4 00 RH C2 00 0.0000 0.0000 0.0000 + 4 RH HX C2 00 0.0000 0.0000 0.0000 + 4 HX C2 00 00 0.0000 0.0000 0.0000 + 4 C0 C2 C2 RH 0.0000 0.0000 0.0000 + 4 H1 C2 C2 RH 0.0000 0.0000 0.0000 + 4 HX C2 C2 RH 0.0000 0.0000 0.0000 + 4 RH C2 C2 O2 0.0000 0.0000 0.0000 + 4 RH C2 C2 O3 0.0000 0.0000 0.0000 + 4 RH C2 C2 N2 0.0000 0.0000 0.0000 + 4 RH C2 RH H0 0.0000 0.0000 0.0000 + 4 RH C2 RH N2 0.0000 0.0000 0.0000 + 4 RH C2 N2 00 0.0000 0.0000 0.0000 + 4 RH PX C2 C0 0.0000 0.0000 0.0000 +-3 +-6 + C1 1.9400 0.0560 0.0000 0000 O 1 + C2 1.9400 0.0560 0.0000 0000 O 1 + C2 1.9600 0.0560 0.0000 0000 O 1 + C3 2.0400 0.0270 0.0000 0000 O 1 + CP 1.9400 0.0560 0.0000 0000 O 1 + CR 1.9600 0.0560 0.0000 0000 O 1 + O2 1.8200 0.0590 0.0000 0000 O 1 + O3 1.8200 0.0590 0.0000 0000 O 1 + OM 1.8200 0.0590 0.0000 0000 O 1 + OP 1.8200 0.0590 0.0000 0000 O 1 + OQ 1.8200 0.0590 0.0000 0000 O 1 + H1 1.6200 0.0200 0.0000 0000 O 1 + H1 1.6200 0.0200 -0.0770 0000 O 1 + H2 1.6000 0.0160 0.0000 0000 O 1 + H3 1.6000 0.0150 0.0000 0000 O 1 + H3 1.6000 0.0180 0.0000 0000 O 1 + H4 1.6000 0.0340 0.0000 0000 O 1 + N1 1.9300 0.0430 0.0000 0000 O 1 + N2 1.9300 0.0430 0.0000 0000 O 1 + N3 1.9300 0.0430 0.0000 0000 O 1 + N4 1.9300 0.0430 0.0000 0000 O 1 + N5 1.9300 0.0430 0.0000 0000 O 1 + B2 2.1500 0.0140 0.0000 0000 O 1 + B3 2.1500 0.0140 0.0000 0000 O 1 + SX 2.1500 0.2020 0.0000 0000 O 1 + PX 2.2200 0.1680 0.0000 0000 O 1 + F0 1.7100 0.0750 0.0000 0000 O 1 + Cl 2.0700 0.2400 0.0000 0000 O 1 + Br 2.2200 0.3200 0.0000 0000 O 1 + I0 2.3600 0.4240 0.0000 0000 O 1 + Si 2.2900 0.1400 0.0000 0000 O 1 + Z0 2.0000 0.6300 0.0000 0000 O 1 + RH 2.6900 0.1400 0.0000 0000 O 1 + H5 1.6200 0.0200 -0.0770 0000 O 1 + H6 1.6200 0.0200 -0.0770 0000 O 1 + H7 1.6200 0.0200 -0.0770 0000 O 1 + END OF NONBONDED INTERACTIONS +-2 diff --git a/benchmarks/rh-1,4-conjugate-addition/from-published/validation_results.json b/benchmarks/rh-1,4-conjugate-addition/from-published/validation_results.json new file mode 100644 index 0000000..41c5fe7 --- /dev/null +++ b/benchmarks/rh-1,4-conjugate-addition/from-published/validation_results.json @@ -0,0 +1,93 @@ +{ + "provenance": { + "generator": "scripts/regenerate_convergence_results.py", + "timestamp_utc": "2026-05-28T03:35:06.377361+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-conjugate --n-evals 10 --output-dir /tmp/q2mm-fix-test", + "q2mm": { + "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", + "git_dirty": true + }, + "q2mm_data": {}, + "ratio_tol": 0.15, + "maxiter": 500, + "n_evals": 10, + "skip_optimization": false, + "devices": { + "jax_devices": [ + "cuda:0" + ], + "openmm_platforms": [ + "Reference", + "CPU", + "CUDA" + ] + } + }, + "result": { + "system": "rh-conjugate", + "n_molecules": 10, + "n_active_params": 488, + "initial_obj_score": 6464571.330730133, + "initial_jaxloss": 6441876.131475579, + "ratio": 0.9964892955629294, + "ratio_status": "ok", + "ratio_passes": true, + "seminario": { + "bond_length": { + "n_refs": 457, + "r2": 0.8878399832429736, + "rmsd": 0.1309938876386436, + "mae": 0.056730827782810744 + }, + "bond_angle": { + "n_refs": 926, + "r2": 0.4720641833946059, + "rmsd": 16.28394522678011, + "mae": 10.920052482235633 + }, + "eig_diagonal": { + "n_refs": 1244, + "r2": -7.862431939033797, + "rmsd": 0.371059418502375, + "mae": 0.27255770882038477 + } + }, + "final_obj_score": 5094628.513920791, + "initial_obj_score_mean": 6293272.170675544, + "initial_obj_score_ci95": 163838.62240465957, + "final_obj_score_mean": 5160404.119757806, + "final_obj_score_ci95": 98890.10869785814, + "improvement_pct_mean": 18.00125626532583, + "improvement_significant": true, + "final_optimizer_score": 5029235.926389622, + "initial_optimizer_score": 6145399.644865497, + "n_iterations": 4, + "n_evaluations": 2, + "converged": true, + "message": "CONVERGENCE: RELATIVE REDUCTION OF F <= FACTR*EPSMCH", + "jac_mode": "jax_loss", + "opt_time_s": 690.7553385489737, + "improvement_pct": 21.191549241589314, + "surrogate_improvement_pct": 18.162589627648284, + "optimized": { + "bond_length": { + "n_refs": 457, + "r2": 0.8218605385983645, + "rmsd": 0.165086692298655, + "mae": 0.08918042369119644 + }, + "bond_angle": { + "n_refs": 926, + "r2": 0.539784279740658, + "rmsd": 15.203717600159505, + "mae": 10.540916607350587 + }, + "eig_diagonal": { + "n_refs": 1244, + "r2": -12.852633990598438, + "rmsd": 0.4639094111501908, + "mae": 0.3188457087271904 + } + } + } +} diff --git a/benchmarks/rh-enamide/convergence/paper_metrics.json b/benchmarks/rh-enamide/convergence/paper_metrics.json index fcaad82..e1c4d06 100644 --- a/benchmarks/rh-enamide/convergence/paper_metrics.json +++ b/benchmarks/rh-enamide/convergence/paper_metrics.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T06:49:46.280315+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system rh-enamide --n-evals 5 --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T15:52:15.807613+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-enamide --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", - "git_dirty": true + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", + "git_dirty": false }, - "q2mm_data": {}, - "ratio_tol": 0.15, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", + "git_dirty": false + }, + "ratio_tol": null, "maxiter": 500, - "n_evals": 5, + "ftol": 1e-12, + "fc_fraction": 0.2, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,45 +34,45 @@ "seminario": { "bond_length": { "n_refs": 500, - "r2": 0.9865314845773111, - "rmsd": 0.04315153909906321, - "mae": 0.02517861864758527 + "r2": 0.9759982100938914, + "rmsd": 0.05760474274262956, + "mae": 0.030540764899122278 }, "bond_angle": { "n_refs": 1050, - "r2": 0.9177322630486145, - "rmsd": 4.3083726713561274, - "mae": 3.082784453144462 + "r2": 0.9337526492476844, + "rmsd": 3.866186008098871, + "mae": 2.990738976151084 }, "eig_diagonal": { "n_refs": 1395, - "r2": 0.9626721982611005, - "rmsd": 0.07334972382795417, - "mae": 0.03795068177034179 + "r2": 0.9716936291492432, + "rmsd": 0.0638740379103938, + "mae": 0.030469715682501872 }, - "_objective_score": 489228.91097170254, + "_objective_score": 392444.08590771764, "_total_refs": 2945 }, "optimized": { "bond_length": { "n_refs": 500, - "r2": 0.9892292358484726, - "rmsd": 0.03858865882035943, - "mae": 0.026085829029484264 + "r2": 0.9791370465920702, + "rmsd": 0.05370618710858985, + "mae": 0.03100116942415037 }, "bond_angle": { "n_refs": 1050, - "r2": 0.9544536171710511, - "rmsd": 3.205718866468329, - "mae": 2.576282648118119 + "r2": 0.9502931260016327, + "rmsd": 3.348934958450696, + "mae": 2.669418905342925 }, "eig_diagonal": { "n_refs": 1395, - "r2": 0.9682801723470084, - "rmsd": 0.06761572126942914, - "mae": 0.034760003039555884 + "r2": 0.9688562402995179, + "rmsd": 0.06699891898748452, + "mae": 0.03341417351260553 }, - "_objective_score": 269852.04848086444, + "_objective_score": 294269.2222343617, "_total_refs": 2945 } } diff --git a/benchmarks/rh-enamide/convergence/per_param_comparison.md b/benchmarks/rh-enamide/convergence/per_param_comparison.md new file mode 100644 index 0000000..4690af7 --- /dev/null +++ b/benchmarks/rh-enamide/convergence/per_param_comparison.md @@ -0,0 +1,48 @@ +## Per-parameter comparison: rh-enamide + +Published FF: `pub-rh-enamide-y7kp3c9c.fld` +Optimized FF: `rh-enamide_optimized.fld` + +Matched **347** OPT rows (694 parameter cells: eq + fc per row). + +### Summary by category + +| Category | N | Mean abs dev | Max abs dev | Median rel dev | Max rel dev | +|---|---:|---:|---:|---:|---:| +| bond eq (Å) | 80 | 0.0072 | 0.1186 | 0.00% | 5.00% | +| bond fc (mdyn/Å) | 80 | 0.3089 | 18.1006 | 0.00% | 83.65% | +| angle eq (°) | 267 | 0.2812 | 52.9473 | 0.00% | 32.08% | +| angle fc (mdyn·Å/rad²) | 267 | 0.0611 | 4.6498 | 0.00% | 49344.44% | + +### Summary by chemical motif + +| Motif | Param | N | Mean abs dev | Max abs dev | Median rel dev | +|---|---|---:|---:|---:|---:| +| X-H bond | eq | 15 | 0.0000 | 0.0000 | 0.00% | +| X-H bond | fc | 15 | 0.0000 | 0.0000 | 0.00% | +| X-H-Y angle | eq | 114 | 0.0000 | 0.0000 | 0.00% | +| X-H-Y angle | fc | 114 | 0.0000 | 0.0000 | 0.00% | +| ligand angle | eq | 153 | 0.4906 | 52.9473 | 0.00% | +| ligand angle | fc | 153 | 0.1067 | 4.6498 | 0.00% | +| ligand bond | eq | 65 | 0.0088 | 0.1186 | 0.00% | +| ligand bond | fc | 65 | 0.3801 | 18.1006 | 0.00% | + +### Top 15 largest relative deviations + +| Rank | Kind | Param | Atoms | Pub | Optimized | Abs Δ | Rel Δ | Motif | +|---:|---|---|---|---:|---:|---:|---:|---| +| 1 | angle | fc | 6–2–9 | 0.0009 | 0.4450 | +0.4441 | +49344.44% | ligand angle | +| 2 | angle | fc | 2–6–C0 | 0.0185 | 0.9798 | +0.9613 | +5196.22% | ligand angle | +| 3 | angle | fc | 3–2–6 | 0.1934 | 1.4793 | +1.2859 | +664.89% | ligand angle | +| 4 | angle | fc | 4–5–00 | 0.1214 | 0.5093 | +0.3879 | +319.52% | ligand angle | +| 5 | bond | fc | 2–3 | 5.0700 | 0.8287 | -4.2413 | -83.65% | ligand bond | +| 6 | angle | fc | 1–2–6 | 0.2779 | 0.5092 | +0.2313 | +83.23% | ligand angle | +| 7 | bond | fc | 4–5 | 21.9463 | 3.8457 | -18.1006 | -82.48% | ligand bond | +| 8 | angle | fc | 2–6–5 | 5.7670 | 1.1172 | -4.6498 | -80.63% | ligand angle | +| 9 | angle | fc | 3–2–9 | 0.6365 | 0.1993 | -0.4372 | -68.69% | ligand angle | +| 10 | bond | fc | 2–9 | 1.7138 | 0.5427 | -1.1711 | -68.33% | ligand bond | +| 11 | angle | fc | 2–1–PX | 4.7580 | 1.8460 | -2.9120 | -61.20% | ligand angle | +| 12 | angle | fc | 2–4–5 | 2.3427 | 0.9531 | -1.3896 | -59.32% | ligand angle | +| 13 | angle | fc | 1–2–9 | 1.2412 | 0.5091 | -0.7321 | -58.98% | ligand angle | +| 14 | angle | fc | 4–2–9 | 0.9907 | 0.5092 | -0.4815 | -48.60% | ligand angle | +| 15 | angle | fc | 4–2–6 | 0.8171 | 0.5092 | -0.3079 | -37.68% | ligand angle | diff --git a/benchmarks/rh-enamide/convergence/rh-enamide_optimized.fld b/benchmarks/rh-enamide/convergence/rh-enamide_optimized.fld index 7eef585..b171222 100644 --- a/benchmarks/rh-enamide/convergence/rh-enamide_optimized.fld +++ b/benchmarks/rh-enamide/convergence/rh-enamide_optimized.fld @@ -1029,39 +1029,39 @@ C Radius Eps Offset Charge Atm1 Lp(not used in MM3) C (ang) (kcal/mole) (ang) -6 - C1 2.0601 0.2693 0.0000 0000 O 2 - C2 1.8981 0.0220 0.0000 O200 O 1 + C1 2.0370 0.0672 0.0000 0000 O 2 + C2 1.8430 0.0448 0.0000 O200 O 1 C2 1.9600 0.0560 0.0000 0000 O 1 MM3 (JCC,1164,87) - C3 2.0108 0.0366 0.0000 0000 O 1 + C3 1.9380 0.0324 0.0000 0000 O 1 CP 1.9400 0.0560 0.0000 1.0000 0000 O 2 CR 1.9600 0.0560 0.0000 0000 O 2 - O2 1.7933 0.0258 0.0000 0000 O 1 + O2 1.7290 0.0472 0.0000 0000 O 1 O3 1.8200 0.0590 0.0000 0000 O 1 OM 1.8200 0.0590 0.0000 -1.0000 0000 O 2 OP 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp2 Oxonium, WCS (CU) OQ 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp3 Oxonium, WCS (CU) - H1 1.5184 0.0534 0.0000 SX00 O 3 + H1 1.6124 0.0240 0.0000 SX00 O 3 H1 1.6200 0.0200 -0.0770 0000 O 1 MM3 (JCC,1164,87) H2 1.6000 0.0160 0.0000 0000 O 1 - H3 1.6016 0.0425 0.0000 N200 O 2 + H3 1.6800 0.0180 0.0000 N200 O 2 H3 1.6000 0.0180 0.0000 0000 O 1 H4 1.6000 0.0340 0.0000 0000 O 2 - N1 1.9626 0.0774 0.0000 0000 O 2 - N2 1.9201 0.0010 0.0000 0000 O 2 + N1 1.9985 0.0516 0.0000 0000 O 2 + N2 1.8335 0.0344 0.0000 0000 O 2 N3 1.9300 0.0430 0.0000 0000 O 1 N4 1.9300 0.0430 0.0000 1.0000 0000 O 2 N5 1.9300 0.0430 0.0000 1.0000 0000 O 2 B2 2.1500 0.0140 0.0000 0000 O 2 B3 2.1500 0.0140 0.0000 -1.0000 0000 O 2 SX 2.1500 0.2020 0.0000 0000 O 2 - PX 2.3664 0.3352 0.0000 0000 O 2 + PX 2.3310 0.2016 0.0000 0000 O 2 F0 1.7100 0.0750 0.0000 0000 O 2 Cl 2.0700 0.2400 0.0000 0000 O 2 Br 2.2200 0.3200 0.0000 0000 O 2 I0 2.3600 0.4240 0.0000 0000 O 2 Si 2.2900 0.1400 0.0000 0000 O 2 Z0 2.0000 0.6300 0.0000 2.0000 0000 A 2 WCS (CU) Barium - RH 2.8519 0.3003 0.0000 1.0000 0000 O 2 Donoghue + RH 2.8245 0.1680 0.0000 1.0000 0000 O 2 Donoghue H5 1.6200 0.0200 -0.0770 0000 O 1 Donoghue H6 1.6200 0.0200 -0.0770 0000 O 1 Donoghue H7 1.6200 0.0200 -0.0770 0000 O 1 Donoghue @@ -1857,36 +1857,36 @@ 9 HX-RH(-PX)-HX.C2*C2(.2)-N2-C2=O2.2 -2 aA 3 2 9 180.0000 45.0000 - 1 1 2 1.5943 2.5782 -0.4611 - 1 2 3 2.3591 5.0705 -6.6928 -a1 2 3 2.1317 1.5370 -5.0068 - 1 2 4 1.3874 1.6052 -1.5657 - 1 2 6 2.3183 0.0734 1.8318 - 1 2 9 2.1955 1.7056 0.6528 - 1 4 5 1.6008 21.9463 -1.3716 - 1 5 6 1.4570 4.1849 -1.5340 - 2 1 2 3 86.0814 0.7644 -a2 1 2 3 83.9421 0.4830 - 2 1 2 4 84.8621 0.0427 - 2 1 2 6 168.6326 0.3020 - 2 1 2 9 93.6899 1.2408 - 2 3 2 4 168.7550 0.0409 -a2 3 2 4 89.4722 0.0049 - 2 3 2 6 108.2690 0.2278 -a2 3 2 6 114.3522 1.2430 - 2 3 2 9 90.0164 0.6494 -a2 3 2 9 169.9816 0.1164 - 2 4 2 6 86.1948 0.8589 - 2 4 2 9 92.8365 0.9986 - 2 6 2 9 71.8497 0.0009 - 2 2 4 5 91.2482 2.3460 - 2 4 5 00 94.8582 0.1885 - 2 6 5 4 113.3287 0.0081 - 2 2 6 C0 164.1303 -0.0493 + 1 1 2 1.6408 2.2722 -0.4611 + 1 2 3 2.2728 0.8287 -6.6928 +a1 2 3 2.1770 1.3943 -5.0068 + 1 2 4 1.5441 1.0827 -1.5657 + 1 2 6 2.2219 0.1653 1.8318 + 1 2 9 2.1135 0.5427 0.6528 + 1 4 5 1.7169 3.8457 -1.3716 + 1 5 6 1.4933 4.3886 -1.5340 + 2 1 2 3 83.8074 0.5091 +a2 1 2 3 78.8994 0.5091 + 2 1 2 4 84.4401 0.5092 + 2 1 2 6 162.8753 0.5092 + 2 1 2 9 92.6136 0.5091 + 2 3 2 4 169.5190 0.4909 +a2 3 2 4 89.9244 0.5092 + 2 3 2 6 107.5778 1.4793 +a2 3 2 6 114.1290 0.5440 + 2 3 2 9 89.2767 0.1993 +a2 3 2 9 172.2843 1.2499 + 2 4 2 6 83.4371 0.5092 + 2 4 2 9 93.5037 0.5092 + 2 6 2 9 74.9753 0.4450 + 2 2 4 5 91.0186 0.9531 + 2 4 5 00 93.7910 0.5093 + 2 6 5 4 112.7794 0.5092 + 2 2 6 C0 112.1014 0.9798 2 2 6 C2 111.9420 2.4856 - 2 2 6 5 71.6990 5.7730 - 2 2 6 7 106.3173 1.0028 - 2 2 9 8 114.9910 1.0584 + 2 2 6 5 71.1712 1.1172 + 2 2 6 7 105.5467 1.2125 + 2 2 9 8 114.3204 1.1343 4 00 2 3 00 0.0000 0.0000 0.0000 4 00 2 4 00 0.0000 0.0000 0.0000 4 00 2 6 00 0.0000 0.0000 0.0000 @@ -1894,7 +1894,7 @@ a2 3 2 9 169.9816 0.1164 4 2 4 5 00 0.0000 0.0000 0.0000 4 4 5 00 00 0.0000 0.0000 0.0000 4 C0 5 6 2 0.0000 0.0000 0.0000 - 4 H1 5 6 2 -0.2561 -0.2546 -0.2989 + 4 H1 5 6 2 3.6963 3.6901 3.6395 4 4 5 6 2 0.0000 0.0000 0.0000 4 2 6 C2 O2 0.0000 0.0000 0.0000 4 2 6 C2 O3 0.0000 0.0000 0.0000 @@ -1906,8 +1906,8 @@ a2 3 2 9 169.9816 0.1164 C Rhodium catalyzed hydrogenation of enamides (RhH3-E / Eric) OPT 9 RH-PX -2 - 2 2 1 PX 85.6305 4.7577 - 4 1 2 C2 C0 -0.2997 0.3197 -0.2601 + 2 2 1 PX 86.8539 1.8460 + 4 1 2 C2 C0 -3.9342 3.9948 -2.5054 -3 diff --git a/benchmarks/rh-enamide/convergence/validation_results.json b/benchmarks/rh-enamide/convergence/validation_results.json index 0e655f1..92a0913 100644 --- a/benchmarks/rh-enamide/convergence/validation_results.json +++ b/benchmarks/rh-enamide/convergence/validation_results.json @@ -1,17 +1,24 @@ { "provenance": { "generator": "scripts/regenerate_convergence_results.py", - "timestamp_utc": "2026-05-28T06:49:46.280315+00:00", - "command_line": "scripts/regenerate_convergence_results.py --system rh-enamide --n-evals 5 --output-dir /tmp/q2mm-fix-test", + "timestamp_utc": "2026-05-31T15:52:15.807613+00:00", + "command_line": "scripts/regenerate_convergence_results.py --system rh-enamide --starting-point qfuerza --output-dir /home/eric/repos/q2mm-data/benchmarks --ratio-tol none --ftol 1e-12 --fc-fraction 0.20 --eq-fraction 0.05 --maxiter 500 --log-level INFO", "q2mm": { - "git_sha": "855c0868992e000e7afeb12aa5f1e1f4fd58c94c", - "git_dirty": true + "git_sha": "e81cf0040305d374c69733f5b59a8e64846c397b", + "git_dirty": false }, - "q2mm_data": {}, - "ratio_tol": 0.15, + "q2mm_data": { + "git_sha": "0d454d09b56d70cd310178cfa60f7ef1b4f4e751", + "git_dirty": false + }, + "ratio_tol": null, "maxiter": 500, - "n_evals": 5, + "ftol": 1e-12, + "fc_fraction": 0.2, + "eq_fraction": 0.05, + "n_evals": 1, "skip_optimization": false, + "starting_point": "qfuerza", "devices": { "jax_devices": [ "cuda:0" @@ -27,66 +34,114 @@ "system": "rh-enamide", "n_molecules": 9, "n_active_params": 182, - "initial_obj_score": 489228.91097170254, - "initial_jaxloss": 520131.89571518067, - "ratio": 1.0631667181771798, - "ratio_status": "ok", + "starting_point": "qfuerza", + "starting_point_audit": { + "starting_point": "qfuerza", + "n_active": 182, + "n_frozen": 2560, + "by_type": { + "bond_fc": { + "qfuerza_overwritten": 8, + "retained_published": 0, + 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+ "n_evals": 5, + "skip_optimization": false, + "devices": { + "jax_devices": [ + "cuda:0" + ], + "openmm_platforms": [ + "Reference", + "CPU", + "CUDA" + ] + } + }, + "metrics": { + "seminario": { + "bond_length": { + "n_refs": 500, + "r2": 0.9865314845773111, + "rmsd": 0.04315153909906321, + "mae": 0.02517861864758527 + }, + "bond_angle": { + "n_refs": 1050, + "r2": 0.9177322630486145, + "rmsd": 4.3083726713561274, + "mae": 3.082784453144462 + }, + "eig_diagonal": { + "n_refs": 1395, + "r2": 0.9626721982611005, + "rmsd": 0.07334972382795417, + "mae": 0.03795068177034179 + }, + "_objective_score": 489228.91097170254, + "_total_refs": 2945 + }, + "optimized": { + "bond_length": { + "n_refs": 500, + "r2": 0.9892292358484726, + "rmsd": 0.03858865882035943, + "mae": 0.026085829029484264 + }, + "bond_angle": { + "n_refs": 1050, + "r2": 0.9544536171710511, + "rmsd": 3.205718866468329, + "mae": 2.576282648118119 + }, + "eig_diagonal": { + "n_refs": 1395, + "r2": 0.9682801723470084, + "rmsd": 0.06761572126942914, + "mae": 0.034760003039555884 + }, + "_objective_score": 269852.04848086444, + "_total_refs": 2945 + } + } +} diff --git a/benchmarks/rh-enamide/from-published/rh-enamide_optimized.fld b/benchmarks/rh-enamide/from-published/rh-enamide_optimized.fld new file mode 100644 index 0000000..7eef585 --- /dev/null +++ b/benchmarks/rh-enamide/from-published/rh-enamide_optimized.fld @@ -0,0 +1,1913 @@ + Allinger MM3 Force Field $Date: 2006/06/08 11:41:50 $ $ $Revision: 1.6 $ + N.L. Allinger, JACS, 111, 8551 (1989) + C + C Copyright Columbia University 1990 + C All rights reserved + C + C Energy Functions and Conversion Factors in Use + C ------ --------- --- ---------- ------- -- --- +-1 + 0 STR 3 601.99392 + 0 BND 3 601.99392 + 0 TOR 1 2.09200 + 0 IMP 1 60.19939 + 0 S-B 1 601.99392 + 0 B-B 1 4.18400 + 0 T-S 1 4.18400 + 0 VDW 3 4.18400 + 0 ELE 1 1389.50000 + 0 HBD 1 418.40000 + 0 V14 4 1.00000 + 0 FIX 1 4.18400 + 0 BCI 2 1.00000 + 0 FCH 2 1.00000 + 0 SEL 1 O Original MM3 Parameters + 0 SEL 1 M Modified MM3 Parameters + 0 SEL 1 A Added parameters + 0 SEL 2 1 High quality parameters + 0 SEL 2 2 Tentative value parameters + 0 SEL 2 3 Low quality parameters + C + C Field 1 (Origin): O = Original MM2, M = Modified Parameter, A = Additional Parmeter + C Field 2 (Quality): 1 = Final Values, 2 = Tentative Values, 3 = Low Quality Value + C Field 3 + C Field 4 + C Field 5 + C + C Interaction Template: + C XX - XX - XX - XX 0.0000 0.0000 0.0000 0000 0000 0000 0000 1 2 3 4 5 Alt a Comments + C Substructure Interaction Template: + C XX XX XX XX 0.0000 0.0000 0.0000 1 2 3 4 5 Alt a Comments + C Substructure Charge Template: + C 1 2 3 4 5 6 7 8 9 10 1 2 3 4 5 Alt a Comments + C + C + C New Defined as New Atom Type Equivalencies + C -- -- -- -- -- -- -- -- -- -- +-5 + 1 CU C1 C2 + 2 BB C3 H1 + 3 AA C2 CD N2 N4 O3 S1 + 4 PX P0 P3 P4 P5 + 5 SX S1 S4 S6 ST + 6 HX H1 H2 H3 H4 H5 H6 H7 + C + C Stretching Interactions (STR) Opt. Descriptor Parameter Referencing + C ---------- ------------ ---- ---------- --------- ----- ----------------------- + C Bond Length Constant Bond Moment Atm1 Atm2 Select Altrn + C (ang) (mdyn/ang) (debye) 1 2 3 4 5 S A Comment +-2 + 1 C3 - C3 1.5177 4.4900 0.0000 1C200 0000 O 3 (O=C-)C(sp3)-C(sp3) + 1 O200 0000 + 1 C3 - C3 1.5177 4.4900 0.0000 O300 0000 O 2 (O-)C(sp3)-C(sp3) + 1 C3 - C3 1.5197 4.4900 0.0000 N300 0000 O 1 (Nsp3-)C(sp3)-C(sp3) + 1 C3 - C3 1.5097 4.4900 0.0000 N200 0000 O 3 (Nsp2-)C(sp3)-C(sp3) + 1 C3 - C3 1.5027 4.4900 0.0000 F000 0000 O 2 (F-)C(sp3)-C(sp3) + 1 C3 - C3 1.5167 4.4900 0.0000 Cl00 0000 O 3 (Cl-)C(sp3)-C(sp3) + 1 C3 - C3 1.5127 4.4900 0.0000 Br00 0000 O 3 (Br-)C(sp3)-C(sp3) + 1 C3 - C3 1.5197 4.4900 0.0000 I000 0000 O 3 (I-)C(sp3)-C(sp3) + 1 C3 - C3 1.5237 4.4900 0.0000 SX00 0000 O 3 (S-)C(sp3)-C(sp3) + 1 C3 - C3 1.5337 4.4900 0.0000 Si00 0000 O 2 (Si-)C(sp3)-C(sp3) + 1 C3 - C3 1.5187 4.4900 0.0000 N400 0000 O 2 (N+:-)C(sp3)-C(sp3) + 1 C3 - C3 1.5247 4.4900 0.0000 0000 0000 O 1 C(sp3)-C(sp3) + 1 C2 - C3 1.5090 4.8000 -1.0100 O200 0000 O 2 C(=O)-C(sp3) + 1 C2 - C3 1.5220 6.3000 -0.9000 0000 Si00 O 2 C(sp2)-(Si-)C(sp3) + 1 C2 - C3 1.4990 6.3000 -0.9000 0000 0000 O 1 C(sp2)-C(sp3) + 1 C3 - H1 1.1100 4.7400 0.0000 O300 0000 O 3 H-(O-)C(sp3) + 1 C3 - H1 1.1090 4.7400 0.0000 N300 0000 O 1 H-(Nsp3-)C(sp3) + 1 C3 - H1 1.1020 4.7400 0.0000 F000 0000 O 2 H-(F-)C(sp3) + 1 C3 - H1 1.1070 4.7400 0.0000 Cl00 0000 O 3 H-(Cl-)C(sp3) + 1 C3 - H1 1.1060 4.7400 0.0000 N400 0000 O 2 H-(N+:-)C(sp3) + 1 C3 - H1 1.1120 4.7400 0.0000 0000 0000 O 1 H-C(sp3) + 1 C2 - H1 1.1180 4.3700 -0.6000 O200 0000 O 2 H-C(=O) + 1 C2 - H1 1.1010 5.1500 -0.6000 0000 0000 O 1 H-C(sp2) + 1 C1 - H1 1.0800 5.9700 -0.9200 0000 0000 O 2 H-C(sp) + 1 O3 - C3 1.4130 5.7000 -1.1700 0000 0000 O 1 O-C(sp3) + 1 O3 - C2 1.3380 5.0500 0.2000 0000 O200 O 3 O-C(=O) + 1 O3 - C2 1.3550 6.0000 -0.0010 0000 0000 O 3 O-C(sp2) + 1 O3 - O3 1.4540 3.9500 0.0000 H200 0000 O 3 (H-)O-O + 1 O3 - O3 1.4480 3.9500 0.0000 0000 0000 O 2 O-O + 1 O3 - H2 0.9720 7.2000 -0.7000 C200 0000 O 2 H-O(-csp2) + 1 O3 - H2 0.9640 7.6300 -1.6700 O300 0000 O 3 (O-)O-H + 1 O3 - H2 0.9470 7.6300 -1.6700 0000 0000 O 1 O-H + 1 OM - C2 1.2500 7.5700 -1.9000 0000 O200 O 2 O=C(-OM) + 1 O2 = C2 1.2500 7.5700 -1.9000 0000 OM00 O 2 O=C(-OM) + 1 O2 = C2 1.2080 10.1000 -1.8600 0000 0000 O 1 O=C + 1 C2 - C2 1.4700 6.0000 -0.5000 O200 0000 O 1 C(=O)-C(sp2) + 1 C2 = C2 1.3430 7.5000 0.0000 Si00 0000 O 2 (Si-)C=C + 1 C2 = C2 1.3320 7.5000 0.0000 0000 0000 O 1 C=C + 1 C2 - C2 1.5100 5.0000 0.0000 O200 O200 A 2 C(=O)-C(=O), WCS (CU) + 1 C2 - C2 1.4600 5.0000 0.0000 C200 C200 A 2 C(=C)-C(=C) (fg) + 1 C2 - C2 1.4800 5.0000 0.0000 0000 0000 O 2 C(sp2)-C(sp2) + 1 C2 - SX 1.7650 4.0000 1.1500 0000 0000 A 2 C(sp2)-S (fg) + 1 C1 - C3 1.4700 5.5000 -1.6400 0000 0000 O 2 C(sp)-C(sp3) + 1 C1 = C2 1.3100 11.2000 -0.3000 0000 0000 O 3 C(sp)=C(sp2) + 1 C1 - C2 1.3130 9.9000 0.0000 0000 0000 A 2 C(sp)-C(sp2) (fg) + 1 C1 % C1 1.2100 15.2500 0.0000 0000 0000 O 2 C%C + 1 N3 - C3 1.4480 5.3000 -0.6800 0000 0000 O 1 N(sp3)-C(sp3) + 1 N3 - H3 1.0150 6.4200 -1.3400 0000 0000 O 1 N(sp3)-H + 1 N3 - C2 1.3780 6.3200 0.6300 0000 0000 O 1 N(sp3)-C(sp2) + 1 N3 - N3 1.3810 5.6000 0.0000 0000 0000 O 3 N(sp3)-N(sp3) + 1 N2 - C3 1.4460 5.2100 -1.6500 0000 0000 O 1 N(sp2)-C(sp3) + 1 N2 - C2 1.3770 6.7000 0.7200 0000 O200 O 1 N(sp2)-C(=O) + 1 N2 - C2 1.3300 6.3000 -1.0000 0000 0000 A 2 N(sp2)-C(sp2) + 1 N2 - H3 1.0280 6.7700 -1.5800 1C200 0000 O 1 N(-C=O)-H + 1 O200 0000 + 1 N2 - H3 1.0280 6.7700 -1.5800 0000 0000 O 3 N(sp2)-H + 1 N2 = C2 1.3450 10.0000 -1.3000 0000 0000 O 3 N(sp2)=C(sp2) + 1 N1 % C1 1.1580 17.3300 -2.5000 0000 0000 O 2 N%C + 1 F0 - C3 1.3460 5.1000 -1.8200 0000 F000 O 3 F-(F-)C(sp3) + 1 F0 - C3 1.3600 5.1000 -1.8200 0000 Cl00 O 3 F-(Cl-)C(sp3) + 1 F0 - C3 1.3760 5.1000 -1.8200 0000 Br00 O 3 F-(Br-)C(sp3) + 1 F0 - C3 1.3800 5.1000 -1.8200 0000 0000 O 3 F-C(sp3) + 1 F0 - C2 1.3200 5.4000 -1.4800 0000 0000 A 2 F-C(sp2) + 1 Cl - C3 1.7530 3.2300 -1.9400 0000 F000 O 3 Cl-(F-)C(sp3) + 1 Cl - C3 1.7630 3.2300 -1.9400 0000 Cl00 O 3 Cl-(Cl-)C(sp3) + 1 Cl - C3 1.7830 3.2300 -1.9400 0000 0000 O 3 Cl-C(sp3) + 1 Cl - C2 1.7190 3.4000 -1.5800 0000 0000 O 3 Cl-C(sp2) + 1 Br - C3 1.9440 2.3000 -1.7900 0000 0000 O 3 Br-C(sp3) + 1 Br - C2 1.8800 2.5000 -1.5600 0000 0000 A 2 Br-C(sp2) + 1 I0 - C3 2.1390 2.2000 -1.3000 0000 0000 O 3 I-C(sp3) + 1 I0 - C2 2.0800 2.2000 -1.4000 0000 0000 A 2 I-C(sp2) + 1 SX - C3 1.7840 3.2130 -1.2000 O2O2 0000 O 3 S(=O,=O)-C(sp3) + 1 SX - H1 1.3460 3.8000 0.0000 O2O2 0000 O 3 S(=O)-C(sp3) + 1 SX = O2 1.4500 8.4120 2.9300 O200 0000 O 3 S=O + 1 SX - C3 1.8050 3.2130 -1.2000 O200 0000 O 3 S(=O)-C(sp3) + 1 SX - H1 1.3460 3.8000 0.0000 O200 0000 O 3 S(=O)-C(sp3) + 1 SX = O2 1.4800 5.0000 3.0300 0000 0000 O 3 S=O + 1 SX - C3 1.8050 3.0000 -1.2000 0000 0000 O 2 S-C(sp3) + 1 SX - H1 1.3390 3.8700 -0.9000 SX00 0000 O 3 (S-)S-H + 1 SX - H1 1.3420 3.8700 -0.9000 0000 0000 O 3 S-H + 1 SX - SX 2.0370 2.6200 0.0000 H100 0000 O 2 (H-)S-S + 1 SX - SX 2.0150 2.6200 0.0000 0000 0000 O 2 S-S + 1 PX - C3 1.8490 2.9100 -0.8500 0000 0000 O 3 P-C(sp3) + 1 PX - C2 1.8280 2.9100 -1.0400 0000 0000 O 3 P-C(sp2) + 1 PX - H1 1.4300 3.3300 -0.6400 0000 0000 O 3 P-H + 1 PX - O3 1.6150 2.9000 0.9700 0000 0000 O 3 P-O + 1 Si - C3 1.8720 3.0500 0.7000 0000 Si00 O 2 Si-(Si-)C(sp3) + 1 Si - C3 1.8760 3.0500 0.7000 0000 0000 O 2 Si-C(sp3) + 1 Si - H1 1.4830 2.6500 0.0000 0000 0000 O 2 Si-H + 1 O3 - Si 1.6260 5.5000 -0.4000 0000 0000 A 2 O-Si (fg) + 1 Si - C2 1.8560 3.0000 1.2000 0000 0000 O 2 Si-C(sp2) + 1 Si - Si 2.3260 1.6500 0.0000 H100 0000 O 2 (H-)Si-Si + 1 Si - Si 2.3200 1.6500 0.0000 Si00 0000 O 2 (Si-)Si-Si + 1 Si - Si 2.3220 1.6500 0.0000 0000 0000 O 2 Si-Si + 1 CR - C3 1.4970 4.4000 0.0000 0000 0000 O 3 C(sp3)-C(radical) + 1 CR - H1 1.1010 4.6000 0.0000 0000 0000 O 3 H-C(radical) + 1 CP - C3 1.4800 7.4000 0.0000 0000 0000 A 3 C-C(+), TL, 1703 (84) + 1 CP - H1 1.0857 7.4000 0.0000 0000 0000 A 3 H-C(+), TL, 1703 (84) + 1 N4 = C2 1.3250 6.8300 -0.7200 0000 0000 O 2 C=N(+) + 1 N4 - C3 1.4950 5.5000 -1.3300 O2OM 0000 O 2 C(sp3)-N(O2) + 1 N4 - C2 1.4730 5.0500 -0.9000 O2OM 0000 O 2 C(sp2)-N(O2) + 1 N4 = O2 1.2225 7.5000 -0.4110 OM00 0000 O 2 N=O (nitro) + 1 N4 - OM 1.2225 7.5000 -0.4110 O200 0000 O 2 N-OM (nitro) + 1 N5 - C3 1.4730 3.9500 -1.8000 0000 0000 O 3 C(sp3)-N(+,sp3) + 1 N5 - C2 1.2600 11.0900 -0.5830 0000 0000 O 3 C(sp2)-N(+,sp3) + 1 N5 - H4 1.0220 5.2400 -0.6000 0000 0000 O 2 H-N(+,sp3) + C + C Bending Interactions (BND) Opt. Descriptors + C ------- ------------ ---- ----------- + C Angle Bend FC Bend-Bend Atm1 Atm2 Atm3 + C (deg) (mdyn/rad**2) FC +-2 + 2 H1 - C3 - H1 109.4700 0.5500 0.0000 0000 H1H1 0000 O 1 H-C(H2)-H + 2 H1 - C3 - H1 107.8000 0.5500 0.0000 0000 H100 0000 O 1 H-C(H)-H + 2 H1 - C3 - H1 107.6000 0.5500 0.0000 0000 0000 0000 O 1 H-C-H + 2 C3 - C3 - C3 111.0000 0.6700 0.2400 0000 H1H1 0000 O 1 C-C(H2)-C + 2 C3 - C3 - C3 110.2000 0.6700 0.2400 0000 H100 0000 O 1 C-C(H)-C + 2 C3 - C3 - C3 109.5000 0.7000 0.2400 0000 0000 0000 O 1 C-C-C + 2 C3 - C3 - H1 110.7000 0.5900 0.3000 0000 H1H1 0000 O 1 C-C(H2)-H + 2 C3 - C3 - H1 109.3100 0.5900 0.3000 0000 H100 0000 O 1 C-C(H)-H + 2 C3 - C3 - H1 109.8000 0.5900 0.3000 0000 0000 0000 O 1 C-C-H + 2 C2 - C3 - C3 110.6000 0.8000 0.2400 O200 0000 0000 O 2 C-C-C(=O) + 2 C2 - C3 - C3 110.6000 0.5400 0.2400 0000 H1H1 0000 O 1 C-C(H2)-C(sp2) + 2 C2 - C3 - C3 109.8000 0.5400 0.2400 0000 H100 0000 O 1 C-C(H)-C(sp2) + 2 C2 - C3 - C3 110.6000 0.5400 0.2400 0000 0000 0000 O 1 C-C-C(sp2) + 2 C3 - C2 - C3 116.8000 1.2500 0.2400 0000 O200 0000 O 2 C-C(=O)-C + 2 C3 - C2 - C3 117.0000 0.5400 0.2400 0000 0000 0000 O 1 C-C(sp2)-C + 2 C2 - C2 - C3 117.0000 0.5000 0.2400 O200 0000 0000 O 1 C(=O)-C(sp2)-C + 2 C2 - C2 - C3 116.0000 0.5000 0.2400 0000 O200 0000 O 1 C(sp2)-C(=O)-C + 2 C2 = C2 - C3 122.3000 0.4700 0.2400 0000 0000 0000 O 1 C=C-C + 2 C2 - C3 - C2 110.2000 0.4700 0.2400 O200 H1H1 0000 O 3 C(=O)-C(H2)-C(sp2) + 2 C2 - C3 - C2 110.5100 0.4700 0.2400 O200 H100 0000 O 3 C(=O)-C(H)-C(sp2) + 2 C2 - C3 - C2 109.4700 0.4700 0.2400 O200 0000 0000 O 3 C(=O)-C-C(sp2) + 2 C2 - C3 - C2 113.0000 0.4500 0.2400 0000 H1H1 0000 O 1 C(sp2)-C(H2)-C(sp2) + 2 C2 - C3 - C2 115.5000 0.4500 0.2400 0000 H100 0000 O 1 C(sp2)-C(H)-C(sp2) + 2 C2 - C3 - C2 113.2000 0.4500 0.2400 0000 0000 0000 O 1 C(sp2)-C-C(sp2) + 2 C2 = C2 - C2 116.0000 0.5000 0.2400 0000 0000 O200 O 1 C=C-C(=O) + 2 C2 = C2 - C2 122.3000 0.7600 0.2400 0000 0000 C200 A 2 C=C-C(=C) (fg) + 2 C2 = C2 - C2 121.7000 0.7600 0.2400 0000 H100 0000 O 1 C=C-C(sp2) + 2 C2 = C2 - C2 122.0000 0.7600 0.2400 0000 0000 0000 O 1 C=C-C(sp2) + 2 C2 - C2 - C2 115.0000 0.6000 0.2400 0000 O200 0000 O 3 C(sp2)-C(=O)-C(sp2) + 2 C1 - C3 - C3 110.0000 0.9600 0.2400 0000 H1H1 0000 O 2 C(sp)-C(H2)-C + 2 C1 - C3 - C3 109.7000 0.9600 0.2400 0000 H100 0000 O 2 C(sp)-C(H)-C + 2 C1 - C3 - C3 108.8000 0.9600 0.2400 0000 0000 0000 O 2 C(sp)-C-C + 2 C1 = C2 - C3 116.6000 0.4700 0.2400 0000 0000 0000 O 3 C(sp)=C-C + 2 C2 = C1 = C2 180.0000 0.4000 0.2400 0000 0000 0000 O 3 C=C=C + 2 C1 - C3 - CU 110.2000 0.4700 0.2400 0000 H1H1 0000 O 3 C(sp)-C(H2)-C(sp2) + 2 C1 - C3 - CU 110.5100 0.4700 0.2400 0000 H100 0000 O 3 C(sp)-C(H)-C(sp2) + 2 C1 - C3 - CU 109.4700 0.4700 0.2400 0000 0000 0000 O 3 C(sp)-C-C(sp2) + 2 C1 % C1 - C3 180.0000 0.3150 0.2400 0000 0000 0000 O 2 C%C-C + 2 C1 % C1 - CU 180.0000 0.4700 0.2400 0000 0000 0000 O 2 C%C-C(sp2) + 2 C3 - C2 - H1 117.3000 0.4640 0.3000 0000 O200 0000 O 3 C-C(=O)-H + 2 C3 - C2 - H1 117.5000 0.4900 0.3000 0000 0000 0000 O 1 C-C(sp2)-H + 2 C2 - C3 - H1 109.4900 0.5400 0.3000 O200 0000 0000 O 1 C(=O)-C-H + 2 C2 - C3 - H1 110.4000 0.5500 0.3000 0000 H1H1 0000 O 1 C(sp2)-C(H2)-H + 2 C2 - C3 - H1 109.3100 0.5500 0.3000 0000 H100 0000 O 1 C(sp2)-C(H)-H + 2 C2 - C3 - H1 109.5000 0.5500 0.3000 0000 0000 0000 O 1 C(sp2)-C-H + 2 C2 - C2 - H1 112.0000 0.3000 0.3000 0000 O200 0000 O 1 C(sp2)-C(=O)-H + 2 C2 - C2 - H1 117.0000 0.5000 0.3000 O200 0000 0000 O 1 C(=O)-C(sp2)-H + 2 C1 - C3 - H1 108.8000 0.6800 0.3000 0000 H1H1 0000 O 2 C(sp)-C(H2)-H + 2 C1 - C3 - H1 109.4100 0.6800 0.3000 0000 H100 0000 O 2 C(sp)-C(H)-H + 2 C1 - C3 - H1 109.3900 0.6800 0.3000 0000 0000 0000 O 2 C(sp)-C-H + 2 C1 * C2 - H1 119.5000 0.3000 0.3000 0000 0000 0000 O 3 C(sp)-C(sp2)-H + 2 C1 % C1 - H1 180.0000 0.2500 0.3000 0000 0000 0000 O 2 C%C-H + 2 C2 * C2 - H1 120.5000 0.4900 0.3000 0000 H100 0000 O 1 C(sp2)*C(sp2)-H + 2 C2 * C2 - H1 120.0000 0.4900 0.3000 0000 0000 0000 O 1 C(sp2)*C(sp2)-H + 2 H1 - C2 - H1 114.5000 0.6500 0.0000 0000 O200 0000 O 2 H-C(=O)-H + 2 H1 - C2 - H1 119.0000 0.4500 0.0000 0000 0000 0000 O 1 H-C(sp2)-H + 2 C3 - C3 - CR 110.0000 0.4500 0.2400 0000 0000 0000 O 3 C-C-C(radical) + 2 H1 - C3 - CR 110.0000 0.3600 0.3000 0000 0000 0000 O 3 H-C-C(radical) + 2 C3 - CR - C3 120.0000 0.4500 0.2400 0000 0000 0000 O 3 C-C(radical)-C + 2 C3 - CR - H1 120.0000 0.3600 0.3000 0000 0000 0000 O 3 C-C(radical)-H + 2 H1 - CR - H1 120.0000 0.3200 0.0000 0000 0000 0000 O 3 H-C(radical)-H + 2 C3 - C3 - CP 109.5000 0.5200 0.0000 0000 0000 0000 A 3 C-C-C(+), TL, 1403 (84) + 2 H1 - C3 - CP 109.5000 0.5200 0.0000 0000 0000 0000 A 3 H-C-C(+), TL, 1403 (84) + 2 C3 - C3 - O3 107.9000 0.8300 0.2400 0000 H1H1 0000 O 1 C-C(H2)-O + 2 C3 - C3 - O3 107.0000 0.8300 0.2400 0000 H100 0000 O 1 C-C(H)-O + 2 C3 - C3 - O3 107.5000 0.8300 0.2400 0000 0000 0000 O 1 C-C-O + 2 H1 - C3 - O3 108.7000 0.8200 0.3000 0000 H1H1 0000 O 1 H-C(H2)-O + 2 H1 - C3 - O3 108.9000 0.8200 0.3000 0000 H100 0000 O 1 H-C(H)-O + 2 H1 - C3 - O3 110.0000 0.8200 0.3000 0000 0000 0000 O 1 H-C-O + 2 C3 - O3 - C3 107.2000 0.8200 0.2400 0000 0000 0000 O 1 C-O-C + 2 C3 - O3 - H2 106.8000 0.7500 0.3000 0000 0000 0000 O 1 C(sp3)-O-H + 2 H2 - O3 - H2 105.0000 0.6300 0.0000 0000 0000 0000 O 3 H-O-H + 2 C3 - C2 - O3 117.1000 0.6500 0.2400 0000 O200 0000 O 3 C-C(=O)-O + 2 C3 - C2 - O3 120.0000 0.5000 0.2400 0000 0000 0000 O 3 C-C(sp2)-O + 2 H1 - C2 - O3 105.9000 0.6500 0.2400 0000 O200 0000 O 3 C-C(=O)-O + 2 H1 - C2 - O3 116.4000 0.5400 0.3000 0000 0000 0000 O 3 H-C(sp2)-O + 2 C2 - C3 - O3 109.5000 0.7000 0.2400 O200 0000 0000 O 3 C(=O)-C-O + 2 C2 - C3 - O3 107.0000 0.7000 0.2400 0000 0000 0000 O 2 C(sp2)-C-O + 2 C2 - C2 - O3 124.3000 0.7000 0.2400 0000 O200 0000 O 3 C(sp2)-C(=O)-O + 2 C2 * C2 - O3 120.0000 0.6000 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-O + 2 C3 - O3 - C2 109.9000 0.6000 0.2400 0000 0000 O200 O 3 C-O-C(=O) + 2 C3 - O3 - C2 110.8000 0.7700 0.2400 0000 0000 0000 O 3 C-O-C(sp2) + 2 C2 - O3 - H2 106.1000 0.3000 0.3000 O200 0000 0000 O 2 C(=O)-O-H + 2 C2 - O3 - H2 109.0000 0.3600 0.3000 0000 0000 0000 O 2 C(sp2)-O-H + 2 C2 - O3 - C2 106.8000 0.7700 0.2400 O200 0000 O200 O 3 C(=O)-O-C(=O) + 2 O3 - C3 - O3 108.6000 0.5400 0.2400 0000 0000 0000 O 1 O-C-O + 2 C3 - O3 - O3 103.3000 1.0580 0.3000 0000 0000 0000 O 2 C-O-O + 2 O3 - O3 - H2 99.5000 0.8520 0.3000 0000 0000 0000 O 2 O-O-H + 2 C3 - C2 = O2 123.5000 0.8500 0.2400 0000 0000 0000 O 1 C-C=O + 2 H1 - C2 = O2 119.2000 0.8500 0.3000 0000 0000 0000 O 2 H-C=O + 2 C2 - C2 = O2 123.0000 1.2000 0.2400 0000 H100 0000 O 1 C(sp2)-C(H)=O + 2 C2 - C2 = O2 122.0000 1.2000 0.2400 0000 0000 0000 O 1 C(sp2)-C=O + 2 O3 - C2 = O2 122.0000 0.8000 0.2400 0000 0000 0000 O 3 O-C=O + 2 C3 - C3 - N3 111.0000 0.7800 0.2400 0000 H1H1 0000 O 1 C-C(H2)-N(sp3) + 2 C3 - C3 - N3 108.0000 0.7800 0.2400 0000 H100 0000 O 1 C-C(H)-N(sp3) + 2 C3 - C3 - N3 109.4700 0.7800 0.2400 0000 0000 0000 O 1 C-C-N(sp3) + 2 H1 - C3 - N3 109.3000 0.8200 0.3000 0000 0000 0000 O 1 H-C-N(sp3) + 2 C2 - C3 - N3 110.7400 1.0450 0.2400 0000 0000 0000 O 3 C(sp2)-C-N(sp3) + 2 C3 - C3 - N2 111.8000 0.7500 0.2400 0000 H1H1 0000 O 2 C-C(H2)-N(sp2) + 2 C3 - C3 - N2 111.3000 0.7500 0.2400 0000 H100 0000 O 2 C-C(H)-N(sp2) + 2 C3 - C3 - N2 109.4800 0.7500 0.2400 0000 0000 0000 O 2 C-C-N(sp2) + 2 H1 - C3 - N2 111.0000 0.7600 0.3000 0000 0000 0000 O 2 H-C-N(sp2) + 2 C2 - C3 - N2 112.3000 0.8500 0.2400 O200 H1H1 0000 O 2 C(=O)-C(H2)-N(sp2) + 2 C2 - C3 - N2 110.6000 0.8500 0.2400 O200 H100 0000 O 2 C(=O)-C(H)-N(sp2) + 2 C2 - C3 - N2 109.5000 0.8500 0.2400 O200 0000 0000 O 2 C(=O)-C-N(sp2) + 2 C2 - C2 - N2 120.0000 9.0000 0.2400 0000 O200 0000 O 2 C(sp2)-C(=O)-N(sp2) + 2 C2 * C2 - N2 125.0000 0.6000 0.2400 0000 H100 0000 O 2 C(sp2)*C(sp2,H)-N + 2 C2 * C2 - N2 123.0000 0.6000 0.2400 0000 0000 0000 O 2 C(sp2)*C(sp2)-N + 2 C3 - C2 - N2 114.4000 0.5700 0.2400 0000 O200 0000 O 2 C-C(=O)-N(sp2) + 2 C3 - C2 * N2 117.0000 0.5000 0.2400 0000 0000 0000 A 3 C-C(sp2)-N + 2 H1 - C2 - N2 109.3000 0.4400 0.3000 0000 O200 0000 O 2 H-C(=O)-N + 2 H1 - C2 * N2 117.0000 0.5400 0.3000 0000 0000 0000 O 2 H-C(sp2)-N + 2 O2 = C2 - N2 124.8000 1.0700 0.2400 0000 0000 0000 O 2 O=C-N + 2 C3 - C1 % N1 180.0000 0.3350 0.2400 0000 0000 0000 O 2 C-C%N + 2 C3 - N3 - C3 108.2000 0.7200 0.2400 0000 H300 0000 O 1 C-N(sp3,H)-C + 2 C3 - N3 - C3 107.2000 0.7200 0.2400 0000 0000 0000 O 1 C-N(sp3)-C + 2 C3 - N3 - H3 110.9000 0.6000 0.3000 0000 H300 0000 O 1 C-N(sp3,H)-H + 2 C3 - N3 - H3 108.1000 0.6000 0.3000 0000 0000 0000 O 1 C-N(sp3)-H + 2 C3 - N2 - C3 122.5000 0.7600 0.2400 0000 0000 0000 O 2 C-N(sp2)-C + 2 C3 - N2 - H3 122.4000 0.1900 0.3000 0000 0000 0000 O 2 C-N(sp2)-H + 2 C2 - N2 - H3 118.5000 0.5800 0.3000 O200 0000 0000 O 2 C(=O)-N-H + 2 C2 - N2 - H3 110.0000 0.5000 0.3000 0000 0000 0000 O 3 C(sp2)-N(sp2)-H + 2 H3 - N2 - H3 123.0000 0.4100 0.0000 0000 0000 0000 O 2 H-N(sp2)-H + 2 C2 - N3 - H3 109.5000 0.5870 0.3000 0000 H300 0000 O 2 C(sp2)-N(sp3,H)-H + 2 C2 - N3 - H3 109.0000 0.5870 0.3000 0000 0000 0000 O 2 C(sp2)-N(sp3)-H + 2 C2 - N3 - C3 103.0000 0.5980 0.2400 0000 H300 0000 O 2 C(sp2)-N(H)-C + 2 C2 - N3 - C3 102.5000 0.5980 0.2400 0000 0000 0000 O 2 C(sp2)-N-C + 2 H3 - N3 - H3 107.1000 0.6050 0.0000 0000 H300 0000 O 1 H-N(H)-H + 2 H3 - N3 - H3 106.4000 0.6050 0.0000 0000 0000 0000 O 1 H-N(sp3)-H + 2 C2 - N2 - C3 121.1000 1.6200 0.2400 O200 0000 0000 O 2 C(=O)-N(sp2)-C + 2 C2 * N2 - C3 119.9000 0.6300 0.2400 0000 0000 0000 O 2 C(sp2)-N-C + 2 C2 * N2 * C2 125.0000 0.5000 0.2400 0000 0000 0000 O 3 C(sp2)-N(sp2)-C(sp2) + 2 C3 - N3 - N3 105.5000 0.7400 0.2400 0000 0000 0000 O 3 C-N(sp3)-N(sp3) + 2 N3 - N3 - H3 103.2000 0.4300 0.3000 0000 0000 0000 O 3 N(sp3)-N(sp3)-H + 2 N3 - C3 - N3 110.7400 1.0450 0.2400 0000 0000 0000 O 3 N(sp3)-C-N(sp3) + 2 N2 - C2 - N2 120.0000 0.5000 0.2400 0000 O200 0000 O 3 N(sp2)-C(=O)-N(sp2) + 2 N2 * C2 * N2 120.0000 0.4000 0.2400 0000 0000 0000 O 3 N(sp2)-C(sp2)-N(sp2) + 2 C3 - C3 - SX 102.0000 0.4200 0.2400 0000 0000 O2O2 O 3 C-C-S(=O2) + 2 H1 - C3 - SX 108.6000 0.3840 0.3000 0000 0000 O2O2 O 3 H-C-S(=O2) + 2 C3 - SX - C3 102.0000 0.7200 0.2400 0000 O2O2 0000 O 3 C-S(=O2)-C + 2 C3 - SX = O2 107.7000 0.5970 0.2400 0000 O200 0000 O 3 C-S(=O)=O + 2 O2 = SX = O2 116.6000 0.9000 0.2400 0000 0000 0000 O 3 O=S=O + 2 C3 - C3 - SX 106.0000 0.4200 0.2400 0000 0000 O200 O 3 C-C-S(=O) + 2 H1 - C3 - SX 108.6000 0.3840 0.3000 0000 0000 O200 O 3 H-C-S(=O) + 2 C3 - SX - C3 93.0000 0.7200 0.2400 0000 O200 0000 O 3 C-S(=O)-C + 2 C3 - SX = O2 106.0000 0.5970 0.2400 0000 0000 0000 O 3 C-S=O + 2 C3 - C3 - SX 110.1000 0.7400 0.2400 0000 H1H1 0000 O 2 C-C(H2)-S + 2 C3 - C3 - SX 109.5000 0.7400 0.2400 0000 H100 0000 O 2 C-C(H)-S + 2 C3 - C3 - SX 108.0000 0.7400 0.2400 0000 0000 0000 O 2 C-C-S + 2 H1 - C3 - SX 108.0000 0.7400 0.3000 0000 H1H1 0000 O 2 H-C(H2)-S + 2 H1 - C3 - SX 110.8000 0.7400 0.3000 0000 0000 0000 O 2 H-C-S + 2 C3 - SX - C3 95.9000 0.8400 0.2400 0000 0000 0000 O 2 C-S-C + 2 C2 - C3 - SX 107.8000 0.4200 0.2400 O200 0000 0000 O 3 C(=O)-C-S + 2 C2 - C3 - SX 109.5000 0.4200 0.2400 0000 H1H1 0000 O 3 C(sp2)-C(H2)-S + 2 C2 - C3 - SX 107.8000 0.4200 0.2400 0000 0000 0000 O 3 C(sp2)-C-S + 2 C3 - SX - SX 102.0000 1.0000 0.2400 0000 0000 0000 O 2 C-S-S + 2 SX - C3 - SX 110.0000 0.4200 0.2400 0000 0000 0000 O 3 S-C-S + 2 C3 - C3 - PX 111.5000 0.4800 0.2400 0000 0000 0000 O 3 C-C-P + 2 C2 * C2 - PX 120.0000 0.3800 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-P + 2 H1 - C3 - PX 109.6000 0.3600 0.3000 0000 0000 0000 O 3 H-C-P + 2 C3 - O3 - PX 116.0000 0.7700 0.2400 0000 0000 0000 O 3 C-O-P + 2 C2 - O3 - PX 118.0000 0.8000 0.2400 0000 0000 0000 O 3 C(sp2)-O-P + 2 C3 - PX - C3 95.6000 0.5760 0.2400 0000 0000 0000 O 3 C-P-C + 2 C2 - PX - C3 92.5000 0.4800 0.2400 0000 0000 0000 O 3 C-P-C(sp2) + 2 C2 - PX - C2 95.0000 0.4800 0.2400 0000 0000 0000 O 3 C(sp2)-P-C(sp2) + 2 C3 - PX - H1 95.0000 0.4800 0.2400 0000 0000 0000 O 3 C-P-H + 2 H1 - PX - H1 92.0000 0.4380 0.0000 0000 0000 0000 O 3 H-P-H + 2 O3 - PX - O3 99.5000 0.4500 0.2400 0000 0000 0000 O 3 O-P-O + 2 C3 - C3 - F0 109.5000 0.7600 0.2400 0000 0000 0000 O 3 C-C-F + 2 H1 - C3 - F0 109.5000 0.5700 0.3000 0000 0000 0000 O 3 H-C-F + 2 C3 - C2 - F0 120.0000 0.4500 0.2400 0000 0000 0000 A 3 C-C(sp2)-F, WCS(CU) + 2 H1 - C2 - F0 120.0000 0.4500 0.3000 0000 0000 0000 O 3 H-C(sp2)-F + 2 C2 - C3 - F0 109.2000 0.6500 0.2400 O200 0000 0000 O 3 C(=O)-C-F + 2 C2 - C3 - F0 109.0000 0.6500 0.2400 0000 0000 0000 O 3 C(sp2)-C-F + 2 C2 * C2 - F0 121.0000 0.6500 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-F + 2 F0 - C3 - F0 109.1000 0.7500 0.2400 0000 0000 0000 O 3 F-C-F + 2 C3 - C3 - Cl 108.2000 0.6500 0.2400 0000 0000 0000 O 3 C-C-Cl + 2 H1 - C3 - Cl 107.5000 0.6000 0.3000 0000 0000 0000 O 3 H-C-Cl + 2 C3 - C2 - Cl 112.6000 0.4500 0.2400 0000 0000 0000 A 3 C-C(sp2)-Cl, WCS(CU) + 2 H1 - C2 - Cl 112.6000 0.4500 0.3000 0000 0000 0000 O 3 H-C(sp2)-Cl + 2 C2 - C3 - Cl 109.8000 0.5600 0.2400 O200 0000 0000 O 3 C(=O)-C-Cl + 2 C2 - C3 - Cl 109.5000 0.5600 0.2400 0000 0000 0000 O 3 C(sp2)-C-Cl + 2 C2 * C2 - Cl 118.8000 0.5500 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-Cl + 2 Cl - C3 - O3 108.5000 0.5600 0.2400 0000 0000 0000 O 3 Cl-C-O + 2 Cl - C3 - F0 110.4000 0.7500 0.2400 0000 0000 0000 O 3 Cl-C-F + 2 Cl - C3 - Cl 111.7000 0.7600 0.2400 0000 0000 0000 O 3 Cl-C-Cl + 2 C3 - C3 - Br 108.2000 0.7400 0.2400 0000 0000 0000 O 3 C-C-Br + 2 H1 - C3 - Br 106.5000 0.5100 0.3000 0000 0000 0000 O 3 H-C-Br + 2 C2 - C3 - Br 109.1000 0.6300 0.2400 0000 0000 0000 O 3 C(sp2)-C-Br + 2 C3 - C2 - Br 120.0000 0.4600 0.2400 0000 0000 0000 A 3 C-C(sp2)-Br, WCS(CU) + 2 H1 - C2 - Br 112.1000 0.4600 0.3000 0000 0000 0000 O 3 H-C(sp2)-Br + 2 C2 * C2 - Br 118.1000 0.4500 0.2400 0000 0000 0000 O 3 C(sp2)*C(sp2)-Br + 2 Br - C3 - F0 109.4000 0.7200 0.2400 0000 0000 0000 O 3 Br-C-F + 2 Br - C3 - Cl 110.7000 0.7200 0.2400 0000 0000 0000 O 3 Br-C-Cl + 2 Br - C3 - Br 109.7000 0.6900 0.2400 0000 0000 0000 O 3 Br-C-Br + 2 C3 - C3 - I0 108.9000 0.5700 0.2400 0000 0000 0000 O 3 C-C-I + 2 C2 - C3 - I0 108.9000 0.4900 0.2400 0000 0000 0000 O 3 C(sp2)-C-I + 2 H1 - C3 - I0 106.4000 0.6300 0.3000 0000 0000 0000 O 3 H-C-I + 2 C3 - C2 - I0 120.0000 0.4000 0.2400 0000 0000 0000 A 3 C-C(sp2)-I, WCS(CU) + 2 H1 - C2 - I0 112.0000 0.4000 0.3000 0000 0000 0000 A 3 H-C(sp2)-I, WCS(CU) + 2 C3 - C3 - Si 111.5000 0.4000 0.2400 0000 H1H1 0000 O 2 C-C(H2)-Si + 2 C3 - C3 - Si 112.7000 0.4000 0.2400 0000 H100 0000 O 2 C-C(H)-Si + 2 C3 - C3 - Si 109.0000 0.4000 0.2400 0000 0000 0000 O 2 C-C-Si + 2 H1 - C3 - Si 108.9000 0.5400 0.3000 0000 H1H1 0000 O 2 H-C(H2)-Si + 2 H1 - C3 - Si 110.0000 0.5400 0.3000 0000 H100 0000 O 2 H-C(H)-Si + 2 H1 - C3 - Si 109.5000 0.5400 0.3000 0000 0000 0000 O 2 H-C-Si + 2 C3 - C2 - Si 120.0000 0.4000 0.2400 0000 0000 0000 O 3 C-C(sp2)-Si + 2 H1 - C2 - Si 119.5000 0.5250 0.3000 0000 0000 0000 O 2 H-C(sp2)-Si + 2 C2 - C3 - Si 109.5000 0.5000 0.2400 0000 H1H1 0000 O 2 C(sp2)-C(H2)-Si + 2 C2 - C3 - Si 105.0000 0.5000 0.2400 0000 H100 0000 O 2 C(sp2)-C(H)-Si + 2 C2 - C3 - Si 109.5000 0.5000 0.2400 0000 0000 0000 O 2 C(sp2)-C-Si + 2 C2 * C2 - Si 122.0000 0.3200 0.2400 0000 0000 0000 O 2 C(sp2)*C(sp2)-Si + 2 C3 - O3 - Si 114.6000 0.4000 0.2400 0000 0000 0000 O 3 C-O-Si + 2 Si - O3 - Si 145.7000 0.1500 0.2400 0000 0000 0000 O 3 Si-O-Si + 2 Si - C3 - Si 117.0000 0.3500 0.2400 0000 H1H1 0000 O 2 Si-C(H2)-Si + 2 Si - C3 - Si 119.5000 0.3500 0.2400 0000 H100 0000 O 2 Si-C(H)-Si + 2 Si - C3 - Si 109.5000 0.3500 0.2400 0000 0000 0000 O 2 Si-C-Si + 2 Si - C2 - Si 120.0000 0.4000 0.2400 0000 0000 0000 O 3 Si-C(sp2)-Si + 2 C3 - Si - C3 109.2000 0.4800 0.2400 0000 H1H1 0000 O 2 C-Si(H2)-C + 2 C3 - Si - C3 110.4000 0.4800 0.2400 0000 H100 0000 O 2 C-Si(H)-C + 2 C3 - Si - C3 109.5000 0.4800 0.2400 0000 0000 0000 O 2 C-Si-C + 2 H1 - Si - C3 111.0000 0.4000 0.3000 0000 H1H1 0000 O 2 H-Si(H2)-C + 2 H1 - Si - C3 107.0000 0.4000 0.3000 0000 H100 0000 O 2 H-Si(H)-C + 2 H1 - Si - C3 109.3000 0.4000 0.3000 0000 0000 0000 O 2 H-Si-C + 2 H1 - Si - H1 109.5000 0.4600 0.0000 0000 H1H1 0000 O 2 H-Si(H2)-H + 2 H1 - Si - H1 108.7000 0.4600 0.0000 0000 H100 0000 O 2 H-Si(H)-H + 2 H1 - Si - H1 106.5000 0.4600 0.0000 0000 0000 0000 O 2 H-Si-H + 2 C2 - Si - C3 110.2000 0.4000 0.2400 0000 0000 0000 O 3 C(sp2)-Si-C + 2 C2 - Si - H1 109.5000 0.5500 0.3000 0000 0000 0000 O 2 C(sp2)-Si-H + 2 C2 - Si - C2 104.5000 0.6000 0.2400 0000 0000 0000 O 3 C(sp2)-Si-C(sp2) + 2 C3 - Si - O3 108.5000 0.3500 0.2400 0000 0000 0000 O 3 C-Si-O + 2 H1 - Si - O3 109.5000 0.3500 0.2400 0000 0000 0000 O 3 H-Si-O + 2 O3 - Si - O3 113.5000 0.4500 0.2400 0000 0000 0000 O 3 O-Si-O + 2 C3 - Si - Si 109.0000 0.4500 0.2400 0000 0000 0000 O 2 C-Si-Si + 2 H1 - Si - Si 109.4000 0.4200 0.3000 0000 0000 0000 O 2 H-Si-Si + 2 C2 - Si - Si 110.2000 0.4000 0.2400 0000 0000 0000 O 3 C(sp2)-Si-Si + 2 Si - Si - Si 111.2000 0.2500 0.2400 0000 H1H1 0000 O 2 Si-Si(H2)-Si + 2 Si - Si - Si 110.8000 0.2500 0.2400 0000 H100 0000 O 2 Si-Si(H)-Si + 2 Si - Si - Si 118.0000 0.2500 0.2400 0000 0000 0000 O 2 Si-Si-Si + 2 00 * C3 * 00 110.0000 0.6000 0.0000 0000 0000 0000 A 3 -C(sp3)-, WCS (CU) + 2 00 * C2 * 00 120.0000 0.5000 0.0000 0000 0000 0000 A 3 -C(sp2)-, WCS (CU) + 2 00 * C1 * 00 180.0000 0.3000 0.0000 0000 0000 0000 A 3 -C(sp)-, WCS (CU) + 2 00 * CR * 00 120.0000 0.4000 0.0000 0000 0000 0000 A 3 -C(radical)-, WCS (CU) + 2 00 * CP * 00 120.0000 2.0000 0.0000 0000 0000 0000 A 3 -C(+)-, TL, 1703 (84) + 2 00 * O2 * 00 120.0000 0.3000 0.0000 0000 0000 0000 A 3 *O(sp2)*, WCS (CU) + 2 00 * O3 * 00 106.0000 0.7000 0.0000 0000 0000 0000 A 3 -O(sp3)-, WCS (CU) + 2 00 * N2 * 00 120.0000 0.7000 0.0000 0000 0000 0000 A 3 *N(sp2)*, WCS (CU) + 2 00 * N3 * 00 108.0000 0.7000 0.0000 0000 0000 0000 A 3 -N(sp3)-, WCS (CU) + 2 00 * N4 * 00 120.0000 0.7000 0.0000 0000 0000 0000 A 3 *N+(sp2)*, WCS (CU) + 2 00 * N5 * 00 110.0000 0.7000 0.0000 0000 0000 0000 A 3 -N+(sp3)-, WCS (CU) + 2 00 * SX * 00 96.0000 0.9000 0.0000 0000 0000 0000 A 3 -S-, WCS (CU) + 2 00 * PX * 00 110.0000 0.6000 0.0000 0000 O200 0000 A 3 -P=O, WCS (CU) + 2 00 * PX * 00 100.0000 0.6000 0.0000 0000 0000 0000 A 3 -P-, WCS (CU) + 2 00 * Si * 00 109.5000 0.5500 0.0000 0000 0000 0000 A 3 -Si-, WCS (CU) + 2 00 * Z0 * 00 109.5000 0.6000 0.0000 0000 0000 0000 A 3 -Z- (Tetrahedral), WCS (CU) + 2 00 * Cl * 00 109.5000 0.5000 0000 0000 0000 A 3 *Cl*, WCS (CU) + 2 00 * Br * 00 109.5000 0.4000 0000 0000 0000 A 3 *Br*, WCS (CU) + 2 00 * I0 * 00 109.5000 0.3000 0000 0000 0000 A 3 *I*, WCS (CU) + C + C Stretch Bend Interactions (S-B) Opt. Descriptor + C ------- ---- ------------ ---- ---------- + C Str Bend Const Atm1 Atm2 Atm3 +-2 + 3 H1 * C0 * H1 0.0000 0000 0000 0000 O 1 H-C-H + 3 00 * C0 * H1 0.0800 0000 0000 0000 O 1 H-C- + 3 00 * C0 * 00 0.1300 0000 0000 0000 O 1 -C- + C + C + C Torsional Interactions (TOR) Opt. Descriptor + C --------- ------------ ---- ---------- + C V1 V2 V3 Atm1 Atm2 Atm3 Atm4 + C (V1, V2 & V3 in kcal/mole) +-2 + 4 H1 - C3 - C3 - H1 0.0000 0.0000 0.2380 0000 0000 0000 0000 O 1 H-C-C-H + 4 C3 - C3 - C3 - H1 0.0000 0.0000 0.2800 0000 0000 0000 0000 O 1 C-C-C-H + 4 C3 - C3 - C3 - C3 0.1850 0.1700 0.5200 0000 0000 0000 0000 O 1 C-C-C-C + 4 C3 - C3 - C3 - C2 0.0000 0.4000 0.0100 0000 0000 0000 O200 O 2 C-C-C-C(=O) + 4 C3 - C3 - C3 - C2 0.2000 -0.2000 1.3000 0000 0000 0000 0000 O 1 C-C-C-C(sp2) + 4 C3 - C3 - C3 - C1 0.2000 -0.2600 0.0930 0000 0000 0000 0000 O 3 C-C-C-C(sp) + 4 C2 - C3 - C3 - H1 0.0000 0.0000 0.1800 O200 0000 0000 0000 O 1 C(=O)-C-C-H + 4 H1 - C3 - C3 - C2 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 1 H-C-C-C(sp2) + 4 C3 - C3 - C2 - C3 0.6060 0.2920 0.0140 0000 0000 O200 0000 O 2 C-C-C(=O)-C + 4 C3 - C3 - C2 - C3 0.0600 0.0300 1.2500 0000 0000 0000 0000 O 2 C-C-C(sp2)-C + 4 H1 - C3 - C2 - C3 0.0000 0.0000 0.1300 0000 0000 O200 0000 O 2 H-C-C(=O)-C + 4 H1 - C3 - C2 - C3 0.0000 0.0000 0.5400 0000 0000 0000 0000 O 1 H-C-C(sp2)-C + 4 H1 - C3 - C2 - H1 0.1150 0.0270 0.2690 0000 0000 O200 0000 O 2 H-C-C(=O)-H + 4 H1 - C3 - C2 - H1 0.0000 0.0000 0.5800 0000 0000 0000 0000 O 1 H-C-C(sp2)-H + 4 H1 - C2 - C2 - H1 0.0000 1.6000 0.0000 0000 C200 O200 0000 A 2 H-C(=C)-C(=O)-H (fg) + 4 H1 - C2 - C2 - H1 2.7500 12.0000 0.0000 0000 0000 O200 0000 O 1 H-C(sp2)-C(=O)-H + 4 H1 - C1 % C1 - H1 0.0400 0.0000 0.0000 0000 0000 0000 0000 O 2 H-C%C-H + 4 C3 - C3 - C2 - H1 0.6550 0.2660 0.4740 0000 0000 O200 0000 O 2 C-C-C(=O)-H + 4 C3 - C3 - C2 - H1 0.0000 0.0000 0.0100 0000 0000 0000 0000 O 1 C-C-C(sp2)-H + 4 C3 - C3 - C2 - C2 0.0000 0.0000 0.4570 0000 0000 0000 O200 O 3 C-C-C(sp2)-C(=O) + 4 C3 - C3 - C2 - C2 0.0000 0.0000 -0.1100 0000 0000 O200 0000 O 3 C-C-C(=O)-C(sp2) + 4 C3 - C3 - C2 * C2 -0.7000 -0.2000 -0.5500 0000 0000 0000 0000 O 1 C-C-C(sp2)*C(sp2) + 4 C3 - C3 - C2 - C1 -0.4400 0.2400 0.0600 0000 0000 0000 0000 O 3 C-C-C(sp2)-C(sp) + 4 C3 - C3 - C1 % C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C-C-C%C + 4 H1 - C3 - C2 - C2 0.0000 0.0000 0.2740 0000 0000 0000 O200 O 1 H-C-C(sp2)-C(=O) + 4 H1 - C3 - C2 - C2 0.0000 0.0000 -0.1400 0000 0000 O200 0000 O 1 H-C-C(=O)-C(sp2) + 4 H1 - C3 - C2 * C2 0.0000 0.0000 -0.0900 0000 0000 0000 0000 O 1 H-C-C(sp2)*C(sp2) + 4 C3 - C2 - C2 - C3 0.0000 1.8000 0.0000 0000 C200 O200 0000 O 1 C-C(=C)-C(=O)-C (fg) + 4 C3 - C2 - C2 - C3 0.9800 10.3790 0.0000 0000 0000 O200 0000 O 1 C-C(sp2)-C(=O)-C + 4 C3 - C2 = C2 - C3 -0.3000 8.0000 0.0000 0000 0000 0000 0000 O 1 C-C=C-C + 4 C3 - C2 - C2 - H1 0.0000 2.0000 0.0000 0000 C200 O200 0000 O 1 C-C(=C)-C(=O)-H (fg) + 4 C3 - C2 - C2 - H1 3.2500 15.0000 0.0000 0000 0000 O200 0000 O 1 C-C(sp2)-C(=O)-H + 4 C3 - C2 = C2 - H1 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 1 C-C=C-H + 4 H1 - C2 = C2 - H1 0.0000 11.5000 0.0000 0000 0000 0000 0000 O 1 H-C=C-H + 4 C2 - C3 - C3 - C2 0.0000 0.0000 0.1000 O200 0000 0000 O200 O 3 C(=O)-C-C-C(=O) + 4 C2 - C3 - C3 - C2 1.1000 0.0000 1.5000 0000 0000 0000 0000 O 1 C(sp2)-C-C-C(sp2) + 4 C2 - C3 - C3 - C1 0.0000 0.0000 0.0930 0000 0000 0000 0000 O 3 C(sp2)-C-C-C(sp) + 4 C2 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 C(sp2)-C-C(=O)-C + 4 C2 - C3 - C2 - C3 0.0000 0.0000 0.0000 O200 0000 O200 0000 O 3 C(=O)-C-C(=O)-C + 4 C2 - C3 - C2 - C3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-C(sp2)-C + 4 C2 - C3 - C2 - C3 -0.9000 0.0000 -0.3000 0000 0000 0000 0000 O 2 C(sp2)-C-C(sp2)-C + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 C(sp2)-C-C(=O)-H + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-C(sp2)-H + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.0000 O200 0000 O200 0000 O 3 C(=O)-C-C(=O)-H + 4 C2 - C3 - C2 - H1 0.0000 0.0000 0.8000 0000 0000 0000 0000 O 1 C(sp2)-C-C(sp2)-H + 4 C2 - C2 = C2 - H1 0.0000 10.4000 0.0000 O200 0000 0000 0000 O 1 C(=O)-C=C-H + 4 C3 - C2 = C2 - C2 0.0000 15.0000 0.0000 0000 0000 0000 O200 O 3 C-C=C-C(=O) + 4 C3 - C2 - C2 - C2 0.0000 9.8200 0.0000 0000 0000 O200 0000 O 3 C-C(sp2)-C(=O)-C(sp2) + 4 C3 - C2 = C2 - C2 -0.6100 7.0000 0.0000 0000 0000 0000 0000 O 1 C-C=C-C(sp2) + 4 C3 - C1 % C1 - C2 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C-C%C-C(sp2) + 4 C3 - C1 % C1 - C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C-C%C-C(sp) + 4 C2 - C1 % C1 - C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C%C-C(sp) + 4 C2 - C1 % C1 - H1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C%C-H + 4 C1 - C1 % C1 - C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp)-C%C-C(sp) + 4 H1 - C2 - C2 - C3 0.0000 1.7000 0.0000 0000 C200 O200 0000 A 2 H-C(=C)-C(=O)-C (fg) + 4 H1 - C2 - C2 - C3 0.0000 8.0000 0.0000 0000 0000 O200 0000 O 1 H-C(sp2)-C(=O)-C + 4 H1 - C2 - C2 - C2 0.4000 9.8200 0.0000 0000 0000 O200 0000 O 3 H-C(sp2)-C(=O)-C(sp2) + 4 H1 - C2 = C2 - C2 0.2500 9.0000 -0.5500 0000 0000 0000 0000 O 1 H-C=C-C(sp2) + 4 H1 - C3 - C2 - C1 0.0000 0.0000 -0.2400 0000 0000 0000 0000 O 3 H-C-C(sp2)-C(sp) + 4 H1 - C3 - C1 % C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 H-C-C%C + 4 C2 - C2 = C2 - C2 0.0000 15.0000 0.0000 0000 0000 0000 O200 O 3 C(sp2)-C=C-C(=O) + 4 C2 = C2 - C2 - C2 0.0000 9.8200 0.0000 0000 0000 O200 0000 O 3 C=C-C(=O)-C(sp2) + 4 C2 - C2 = C2 - C2 0.0000 15.0000 0.0000 O200 0000 0000 O200 O 3 C(=O)-C=C-C(=O) + 4 C2 - C2 = C2 - C2 -0.6700 10.0000 0.0000 0000 0000 0000 0000 O 1 C(sp2)-C=C-C(sp2) + 4 C2 * C2 - C2 = C2 0.0000 3.6000 0.0000 0000 C200 0000 0000 A 2 C*C(=C)-C=C (fg) + 4 C2 * C2 - C2 - H1 0.0000 0.0000 0.0000 0000 C200 0000 0000 A 3 C*C(=C)-C-H (fg) + 4 C2 = C2 - C2 = C2 0.6000 2.0000 0.0000 0000 C300 0000 0000 A 2 C=C(-C)-C=C (fg) + 4 C2 = C2 - C2 - C3 0.0000 1.8000 0.0000 0000 C300 O200 0000 A 2 C=C(-C)-C(=O)-C (fg) + 4 C2 = C2 - C2 - C3 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 2 C=C-C(sp2)-C (fg) + 4 H1 - C2 - C2 - C3 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 2 H-C(sp2)-C(sp2)-C (fg) + 4 C2 = C2 - C2 = C2 0.0000 1.5500 0.0000 0000 0000 0000 0000 A 2 C=C-C=C (fg) + 4 H1 - C2 - C2 = C2 0.0000 1.5500 0.0000 0000 C200 0000 0000 A 2 H-C(=C)-C=C (fg) + 4 H1 - C2 - C2 - H1 0.0000 1.5500 0.0000 0000 C200 C200 0000 A 2 H-C(=C)-C(=C)-H (fg) + 4 C2 * C2 - C2 - C3 0.0000 1.8000 0.0000 C200 C200 O200 0000 A 2 C(=C)*C(=C)-C(=O)-C (fg) + 4 C2 = C2 - C2 - C3 0.0000 1.7000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-C (fg) + 4 C2 * C2 - C2 - H1 0.0000 0.0000 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-H (fg) + 4 C2 = C2 - C2 - H1 0.0000 2.0000 0.0000 0000 C300 O200 0000 M 2 C=C-C(=O)-H (fg) + 4 C2 = C2 - C2 - H1 0.0000 1.6000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-H (fg) + 4 C2 = C2 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 C200 0000 A 1 C=C-C(sp2)-H (fg) + 4 C2 - C2 = C2 - C1 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-C(sp) + 4 C2 - C3 - C2 = C2 0.0000 0.0000 0.1000 O200 0000 0000 0000 O 3 C(=O)-C-C=C + 4 C2 - C3 - C2 * C2 0.2500 -0.6500 0.6000 0000 0000 0000 0000 O 1 C(sp2)-C-C(sp2)*C(sp2) + 4 C2 = C2 - C1 % C1 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C=C-C%C + 4 C2 - C1 % C1 - C2 0.0000 0.0010 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C%C-C(sp2) + 4 C1 - C3 - C3 - H1 0.0000 0.0000 0.5600 0000 0000 0000 0000 O 2 C(sp)-C-C-H + 4 C1 - C3 - C2 - H1 0.0000 0.0000 0.7800 0000 0000 0000 0000 O 3 C(sp)-C-C(sp2)-H + 4 C1 - C2 = C2 - H1 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp)-C=C-H + 4 C1 - C3 - C2 - C3 0.0000 0.0000 0.7800 0000 0000 0000 0000 O 3 C(sp)-C-C(sp2)-C + 4 C1 - C3 - C2 = C2 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 C(sp)-C-C=C + 4 C1 - C3 - C3 - C1 1.0000 0.0000 0.0930 0000 0000 0000 0000 O 3 C(sp)-C-C-C(sp) + 4 C3 - C3 - C3 - O3 0.2000 0.0000 0.3000 0000 0000 0000 0000 O 1 C-C-C-O + 4 C3 - C3 - O3 - C3 0.4500 0.0500 0.7570 0000 0000 0000 0000 O 1 C-C-O-C + 4 C3 - C3 - C2 - O3 0.4000 -0.3000 -0.0700 0000 0000 O200 0000 O 3 C-C-C(=O)-O + 4 C3 - C3 - C2 - O3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C-C-C(sp2)-O + 4 C3 - C3 - O3 - C2 -2.0300 1.2100 -0.6700 0000 0000 0000 O200 O 3 C-C-O-C(=O) + 4 C3 - C3 - O3 - C2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-C-O-C(sp2) + 4 C3 - C2 - O3 - C3 4.7000 6.0000 0.0000 0000 O200 0000 0000 A 3 C-C(=O)-O-C (fg) + 4 C3 - C2 - O3 - C3 2.3000 4.0000 0.0000 0000 0000 0000 0000 O 3 C-C(sp2)-O-C + 4 C2 - C3 - C3 - O3 0.0000 0.0000 0.1800 O200 0000 0000 0000 O 3 C(=O)-C-C-O + 4 C2 - C3 - C3 - O3 0.0000 0.0000 0.1800 0000 0000 0000 0000 O 3 C(sp2)-C-C-O + 4 C2 - C3 - O3 - C3 0.0000 0.0000 0.4030 O200 0000 0000 0000 O 3 C(=O)-C-O-C + 4 C2 - C3 - O3 - C3 0.0000 0.0000 0.4030 0000 0000 0000 0000 O 3 C(sp2)-C-O-C + 4 O3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 O-C-C(=O)-C + 4 O3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C(sp2)-C + 4 C3 - C2 = C2 - O3 -1.2000 16.2500 0.0000 0000 0000 0000 0000 O 3 C-C=C-O + 4 C3 - C2 - O3 - C2 -2.5000 1.3900 0.0000 0000 O200 0000 O200 O 3 C-C(=O)-O-C(=O) + 4 C3 - C2 - O3 - C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C-C(sp2)-O-C(sp2) + 4 C3 - C2 - C2 - O3 0.0000 1.6000 0.0000 0000 0000 O200 0000 A 2 C-C(sp2)-C(=O)-O (fg) + 4 C2 - C3 - C2 - O3 0.0000 0.0000 -0.4170 0000 0000 O200 0000 O 3 C(sp2)-C-C(=O)-O + 4 C2 - C3 - C2 - O3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-C(sp2)-O + 4 C2 - C2 - O3 - C3 0.0000 0.0000 0.0000 C2C2 O200 0000 0000 A 2 2(Csp2*)C-C(=O)-O-C (fg) + 4 C2 - C2 - O3 - C3 0.0000 1.4000 0.0000 C200 O200 0000 0000 A 2 C(=C)-C(=O)-O-C (fg) + 4 C2 - C2 - O3 - C3 3.5300 2.3000 -3.5300 0000 O200 0000 0000 O 3 C(sp2)-C(=O)-O-C + 4 C2 * C2 - O3 - C3 0.0000 2.7000 0.0000 C200 C200 0000 0000 A 2 Ph-O-C (fg) + 4 C2 = C2 - O3 - C3 3.5300 2.3000 -3.5300 0000 0000 0000 0000 O 3 C(sp2)-C(sp2)-O-C + 4 O3 - C3 - C2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C=C + 4 C2 * C2 - C2 - O3 0.0000 1.6000 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-O (fg) + 4 C2 = C2 - C2 - O3 0.0000 1.6000 0.0000 0000 C300 O200 0000 M 2 C=C(-C)-C(=O)-O (fg) + 4 C2 = C2 - C2 - O3 0.0000 1.4000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-O (fg) + 4 C2 - C2 = C2 - O3 0.0000 16.2500 0.3000 0000 0000 0000 0000 O 3 C-C=C-O + 4 C2 = C2 - O3 - C2 0.0000 2.3000 0.0000 0000 0000 0000 O200 O 3 C=C-O-C(=O) + 4 C2 = C2 - O3 - C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C=C-O-C + 4 C1 - C3 - C3 - O3 0.0000 -0.4000 0.1800 0000 0000 0000 0000 O 3 C(sp)-C-C-O + 4 H1 - C3 - C3 - O3 0.0000 0.0000 0.3000 0000 0000 0000 0000 O 1 H-C-C-O + 4 H1 - C3 - C2 - O3 0.0000 0.0000 -0.0160 0000 0000 O200 0000 O 3 H-C-C(=O)-O + 4 H1 - C3 - C2 - O3 0.0000 0.0000 0.5400 0000 0000 0000 0000 O 3 H-C-C(sp2)-O + 4 H1 - C3 - O3 - C3 0.0000 0.0000 0.6800 0000 0000 0000 0000 O 1 H-C-O-C + 4 H1 - C3 - O3 - C2 0.0000 0.0000 -0.1320 0000 0000 0000 O200 O 3 H-C-O-C(=O) + 4 H1 - C3 - O3 - C2 0.0000 0.0000 0.5300 0000 0000 0000 0000 O 3 H-C-O-C(sp2) + 4 H1 - C2 - O3 - C3 0.0000 0.8800 0.0000 0000 O200 0000 0000 O 3 H-C(=O)-O-C + 4 H1 - C2 - O3 - C3 3.0000 3.1000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-C + 4 O3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 O-C-C(=O)-H + 4 O3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C(sp2)-H + 4 H1 - C2 = C2 - O3 0.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 H-C=C-O + 4 H1 - C2 - O3 - C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-C(sp2) + 4 C3 - C3 - O3 - O3 0.0000 0.0000 0.3550 0000 0000 0000 0000 O 2 C-C-O-O + 4 C3 - O3 - O3 - C3 2.6100 -2.5500 0.8450 0000 0000 0000 0000 O 2 C-O-O-C + 4 O3 - C3 - C3 - O3 1.0000 -2.0000 0.3000 0000 0000 0000 0000 O 1 O-C-C-O + 4 O3 - C3 - O3 - C3 -2.5000 0.0000 0.8500 0000 0000 0000 0000 M 2 O-C-O-C (fg) + 4 O3 - C3 - O3 - C3 1.2500 -3.0000 0.8500 0000 0000 0000 0000 O 1 O-C-O-C + 4 O3 - C2 = C2 - O3 -2.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 O-C=C-O + 4 O3 - C3 - C2 - O3 3.5500 -0.0200 -2.0900 0000 0000 O200 0000 O 3 O-C-C(=O)-O + 4 O3 - C3 - O3 - H1 0.7000 -2.3500 0.2000 0000 0000 0000 0000 O 3 O-C-O-H + 4 O3 - C3 - O3 - O3 0.0000 0.0000 0.4030 0000 0000 0000 0000 O 3 O-C-O-O + 4 H1 - C3 - O3 - O3 0.5000 0.0000 0.7750 0000 0000 0000 0000 O 2 H-C-O-O + 4 C0 - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 OM00 0000 A 3 C0-C-C(O-)=O (fg) + 4 C3 - C3 - C2 = O2 -0.4570 1.1060 -0.1600 0000 0000 0000 0000 O 2 C-C-C=O + 4 C3 - C2 - C2 = O2 0.0000 1.8000 0.0000 0000 C200 C300 0000 A 2 C-C(=C)-C(-C)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 2.0000 0.0000 0000 C200 H100 0000 A 2 C-C(=C)-C(-H)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 1.6000 0.0000 0000 0000 O300 0000 A 2 C-C(sp2)-C(-O)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 1.7000 0.0000 0000 0000 OM00 0000 A 2 C-C(sp2)-C(-O-)=O (fg) + 4 C3 - C2 - C2 = O2 0.0000 2.5000 0.0000 0000 0000 N200 0000 A 2 C-C(sp2)-C(-N)=O (fg) + 4 C3 - C2 - C2 = O2 2.1200 15.0000 0.0000 0000 0000 0000 0000 O 1 C-C(sp2)-C=O + 4 C3 - C2 - C2 - OM 0.0000 1.7000 0.0000 0000 0000 O200 0000 A 2 C-C(sp2)-C(=O)-O- (fg) + 4 C2 - C3 - C2 = O2 0.0000 0.0000 -0.3500 O200 0000 0000 0000 O 3 C(=O)-C-C=O + 4 C2 - C3 - C2 = O2 0.0000 0.0000 -0.3500 0000 0000 0000 0000 O 2 C(sp2)-C-C=O + 4 C2 * C2 - C2 = O2 0.0000 3.0000 0.0000 C200 C200 H100 0000 A 2 (C=)C*C(=C)-C(-H)=O (fg) + 4 C2 * C2 - C2 = O2 0.0000 1.6000 0.0000 C200 C200 O300 0000 A 2 (C=)C*C(=C)-C(-O)=O (fg) + 4 C2 * C2 - C2 = O2 0.0000 2.9000 0.0000 C200 C200 N200 0000 A 2 (C=)C*C(=C)-C(-N)=O (fg) + 4 C2 * C2 - C2 = O2 0.0000 1.3500 0.0000 C200 C200 0000 0000 A 2 (C=)C*C(=C)-C=O (fg) + 4 C2 = C2 - C2 = O2 0.9500 1.8000 0.0000 0000 C300 C300 0000 A 2 C=C(-C)-C(-C)=O (fg) + 4 C2 = C2 - C2 = O2 0.4000 1.7000 0.0000 0000 0000 C300 0000 M 2 C=C-C(-C)=O (fg) + 4 C2 = C2 - C2 = O2 0.5000 1.6000 0.0000 0000 C300 O300 0000 M 2 C=C(-C)-C(-O)=O (fg) + 4 C2 = C2 - C2 = O2 0.4000 1.4000 0.0000 0000 0000 O300 0000 M 2 C=C-C(-O)=O (fg) + 4 C2 = C2 - C2 = O2 2.3000 2.0000 0.0000 0000 C300 H100 0000 M 2 C=C(-C)-C(-H)=O (fg) + 4 C2 = C2 - C2 = O2 0.8000 1.6000 0.0000 0000 0000 H100 0000 M 2 C=C-C(-H)=O (fg) + 4 C2 = C2 - C2 = O2 0.0000 -2.3000 0.0000 0000 0000 O300 0000 M 2 C=C-C(-O)=O (fg) + 4 C2 = C2 - C2 = O2 0.8000 2.5000 0.0000 0000 C300 N200 0000 A 2 C=C(-C)-C(-N)=O (fg) + 4 C2 = C2 - C2 = O2 1.4000 1.8000 0.0000 0000 0000 N200 0000 M 2 C=C-C(-N)=O (fg) + 4 C2 = C2 - C2 = O2 0.0000 1.6500 0.0000 0000 0000 OM00 0000 M 2 C=C-C(O-)=O (fg) + 4 C2 * C2 - C2 - OM 0.0000 1.3500 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-O- (fg) + 4 C2 = C2 - C2 - OM -0.2000 1.6500 0.0000 0000 0000 O200 0000 A 2 C=C-C(=O)-O- (fg) + 4 H1 - C3 - C2 - OM 0.0000 0.0000 0.0000 0000 0000 O200 0000 A 3 H-C-C(=O)-O- (fg) + 4 C0 - C3 - C2 - OM 0.0000 0.0000 0.0000 0000 0000 O200 0000 A 3 C0-C-C(=O)-O- (fg) + 4 H1 - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 OM00 0000 A 3 H-C-C(O-)=O (fg) + 4 H1 - C3 - C2 = O2 -0.1540 0.0440 -0.0860 0000 0000 0000 0000 O 2 H-C-C=O + 4 H1 - C2 - C2 = O2 0.0000 1.7000 0.0000 0000 C200 C300 0000 A 2 H-C(=C)-C(-C)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.4000 0.0000 0000 C200 O300 0000 M 2 H-C(=C)-C(-O)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.8000 0.0000 0000 C200 N200 0000 A 2 H-C(=C)-C(Nsp2)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.6000 0.0000 0000 C200 H100 0000 A 2 H-C(=C)-C(-H)=O (fg) + 4 H1 - C2 - C2 = O2 0.0000 1.7000 0.0000 0000 C200 0000 0000 M 2 H-C(=C)-C=O (fg) + 4 H1 - C2 - C2 - O3 0.0000 1.4000 0.0000 0000 C200 O200 0000 A 2 H-C(=C)-C(-O)=O (fg) + 4 H1 - C2 - C2 - N2 0.0000 1.8000 0.0000 0000 0000 0000 0000 A 2 H-C(sp2)-C(sp2)-N(sp2) (fg) + 4 O3 - C3 - C2 = O2 -0.4200 2.3300 0.6400 0000 0000 0000 0000 O 3 O-C-C=O + 4 O2 = C2 - O3 - C3 0.0000 6.0000 0.0000 0000 0000 0000 0000 M 2 O=C-O-C (fg) + 4 O2 = C2 - O3 - C2 -1.6600 8.9800 0.0000 0000 0000 0000 O200 O 3 O=C-O-C(=O) + 4 C3 - C3 - C3 - N3 -0.3020 0.6960 0.4990 0000 0000 0000 0000 O 1 C-C-C-N(sp3) + 4 C3 - C3 - N3 - C3 0.9580 -0.1550 0.7660 0000 0000 0000 0000 O 1 C-C-N(sp3)-C + 4 C3 - C3 - N3 - C2 0.0000 0.0000 0.4500 0000 0000 0000 0000 O 2 C-C-N(sp3)-C(sp2) + 4 C2 - C3 - C3 - N3 0.0000 0.4000 0.5000 O200 0000 0000 0000 O 3 C(=O)-C-C-N(sp3) + 4 C2 - C3 - C3 - N3 0.0000 0.0000 0.1800 0000 0000 0000 0000 O 3 C(sp2)-C-C-N(sp3) + 4 C2 - C3 - N3 - C3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-N(sp3)-C + 4 C2 - C3 - N3 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N(sp3)-C + 4 N3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp3)-C-C(=O)-C + 4 N3 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C(sp2)-C + 4 N3 - C3 - C2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C=C + 4 C2 = C2 - N3 - C3 -1.6500 3.2000 0.0000 0000 0000 0000 0000 O 2 C=C-N(sp3)-C + 4 C2 - C2 = C2 - N3 0.0000 15.0000 0.0000 O200 0000 0000 0000 O 2 C(=O)-C=C-N(sp3) + 4 C2 - C2 = C2 - N3 0.0000 9.0000 0.0000 0000 0000 0000 0000 O 2 C(sp2)-C=C-N(sp3) + 4 H1 - C3 - C3 - N3 0.0000 0.0000 0.3740 0000 0000 0000 0000 O 1 H-C-C-N(sp3) + 4 H1 - C3 - N3 - C3 0.0720 -0.0120 0.5630 0000 0000 0000 0000 O 1 H-C-N(sp3)-C + 4 H1 - C3 - N3 - C2 0.0000 0.0000 0.6500 0000 0000 0000 0000 O 2 H-C-N(sp3)-C(sp2) + 4 H1 - C2 - N3 - C3 1.6700 1.6000 0.0000 0000 0000 0000 0000 O 2 H-C(sp2)-N(sp3)-C + 4 N3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp3)-C-C(=O)-H + 4 N3 - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C(sp2)-H + 4 H1 - C2 = C2 - N3 0.0000 9.0000 0.0000 0000 0000 0000 0000 O 2 H-C=C-N(sp3) + 4 O3 - C3 - C3 - N3 0.0000 -3.2200 1.0000 0000 0000 0000 0000 O 1 O-C-C-N(sp3) + 4 N3 - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-C=O + 4 C3 - C3 - N3 - N3 -0.2000 0.7300 0.8000 0000 0000 0000 0000 O 3 C-C-N(sp3)-N(sp3) + 4 C3 - N3 - N3 - C3 0.9000 -6.8000 0.2100 0000 0000 0000 0000 O 3 C-N(sp3)-N(sp3)-C + 4 N3 - C3 - C3 - N3 -0.0690 -1.2670 1.3800 0000 0000 0000 0000 O 1 N(sp3)-C-C-N(sp3) + 4 N3 - C3 - N3 - C3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 N(sp3)-C-N(sp3)-C + 4 C2 - C3 - N3 - N3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N(sp3)-N(sp3) + 4 H1 - C3 - N3 - N3 0.0000 0.0000 0.5200 0000 0000 0000 0000 O 3 H-C-N(sp3)-N(sp3) + 4 N3 - C3 - N3 - N3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 N(sp3)-C-N(sp3)-N(sp3) + 4 C3 - C3 - C3 - N2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-C-C-N(sp2) + 4 C3 - C3 - N2 - C3 0.0000 0.0000 0.9100 0000 0000 0000 0000 O 3 C-C-N(sp2)-C + 4 C3 - C3 - N2 - C2 -0.3000 0.0000 0.3000 0000 0000 0000 O200 O 2 C-C-N-C(=O) + 4 C3 - C3 - N2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C-C-N=C + 4 C2 - C3 - C3 - N2 0.0000 0.0000 0.1800 O200 0000 0000 0000 O 2 C(=O)-C-C-N(sp2) + 4 C2 - C3 - C3 - N2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-C-N(sp2) + 4 C3 - C3 - C2 - N2 0.7000 -1.1000 0.3000 0000 0000 O200 0000 O 2 C-C-C(=O)-N + 4 C3 - C2 - N2 - C3 1.1000 3.8000 0.0000 0000 O200 0000 0000 O 1 C-C(=O)-N-C + 4 C3 - C2 - N2 - H3 0.0000 5.0000 0.0000 0000 O200 0000 0000 A 2 C-C(=O)-N-H (fg) + 4 C3 - C2 - C2 - N2 0.0000 2.5000 0.0000 0000 0000 O200 0000 A 2 C-C(sp2)-C(=O)-N (fg) + 4 C2 - C3 - N2 - C3 0.0000 0.0000 0.4570 O200 0000 0000 0000 O 2 C(=O)-C-N(sp2)-C + 4 C2 - C2 - N2 - C3 0.0000 5.0000 0.0000 0000 O200 0000 0000 O 3 C(sp2)-C(=O)-N-C + 4 C2 * C2 - C2 - N2 0.0000 2.9000 0.0000 C200 C200 O200 0000 A 2 (C=)C*C(=C)-C(=O)-N (fg) + 4 C2 = C2 - C2 - N2 0.0000 2.5000 0.0000 0000 C300 O200 0000 M 2 C=C(-C)-C(=O)-N (fg) + 4 C2 = C2 - C2 - N2 0.0000 1.8000 0.0000 0000 0000 O200 0000 M 2 C=C-C(=O)-N (fg) + 4 C2 - C3 - N2 - C2 2.3000 -1.2000 0.8000 O200 0000 0000 O200 O 2 C(=O)-C-N-C(=O) + 4 H1 - C3 - C3 - N2 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 1 H-C-C-N(sp2) + 4 H1 - C3 - N2 - C3 0.0000 0.0000 0.4600 0000 0000 0000 0000 O 2 H-C-N(sp2)-C + 4 H1 - C3 - N2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 H-C-N=C + 4 H1 - C3 - C2 - N2 0.0000 0.0000 0.2300 0000 0000 O200 0000 O 2 H-C-C(=O)-N(sp2) + 4 H1 - C3 - N2 - C2 0.0000 0.0000 0.0100 0000 0000 0000 O200 O 2 H-C-N(sp2)-C(=O) + 4 H1 - C2 - N2 - C3 1.0000 3.9000 0.0000 0000 O200 0000 0000 O 2 H-C(=O)-N(sp2)-C + 4 O3 - C3 - C3 - N2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C-N(sp2) + 4 N2 - C3 - C2 - O3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp2)-C-C(=O)-O + 4 O2 = C2 - N2 - C3 -0.9000 12.0000 0.0000 0000 0000 0000 0000 M 2 O=C-N(sp2)-C (fg) + 4 N2 - C3 - C2 = O2 0.1000 0.7000 2.1000 0000 0000 0000 0000 O 2 N(sp2)-C-C=O + 4 O2 = C2 - N2 - C2 0.6000 1.3000 0.0000 0000 0000 0000 O200 O 3 O=C-N(sp2)-C(=O) + 4 N3 - C3 - C2 - N2 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 N(sp3)-C-C(=O)-N(sp2) + 4 N2 - C2 - N2 - C3 0.0000 0.0000 0.0100 0000 O200 0000 0000 O 3 N(sp2)-C-N(sp2)-C(=O) + 4 N2 - C2 = N2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp2)-C=N-C + 4 N2 - C3 - C2 - N2 -0.7000 0.7000 0.2000 0000 0000 O200 0000 O 2 N(sp2)-C-C(=O)-N(sp2) + 4 N2 - C2 - N2 - C2 0.8000 1.3000 0.0000 0000 O200 0000 O200 O 3 N(sp2)-C(=O)-N(sp2)-C(=O) + 4 C3 - C3 - C3 - F0 0.0000 -0.0860 0.9300 0000 0000 0000 0000 O 3 C-C-C-F + 4 F0 - C3 - C2 = C2 1.2430 1.4450 -1.2430 0000 0000 0000 0000 O 3 F-C-C=C + 4 C2 - C2 = C2 - F0 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-F + 4 F0 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 F-C-C(=O)-C + 4 H1 - C3 - C3 - F0 0.0000 0.0000 0.3510 0000 0000 0000 0000 O 3 H-C-C-F + 4 F0 - C3 - C2 - H1 0.8480 0.0000 0.0000 0000 0000 0000 0000 O 3 F-C-C(sp2)-H + 4 H1 - C2 = C2 - F0 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-F + 4 O3 - C3 - C3 - F0 0.0000 -1.4000 0.1800 0000 0000 0000 0000 O 3 O-C-C-F + 4 F0 - C3 - C2 = O2 0.0000 4.0000 0.0000 0000 0000 0000 0000 O 3 F-C-C=O + 4 F0 - C3 - C3 - F0 -0.1000 -2.0000 0.2000 0000 0000 0000 0000 O 3 F-C-C-F + 4 F0 - C2 = C2 - F0 -2.3000 15.5000 0.0000 0000 0000 0000 0000 O 3 F-C=C-F + 4 C3 - C3 - C3 - Cl 0.0000 -0.2500 0.5500 0000 0000 0000 0000 O 3 C-C-C-Cl + 4 C3 - C2 = C2 - Cl 0.3200 15.5000 0.0000 0000 0000 0000 0000 O 3 C-C=C-Cl + 4 Cl - C3 - C2 = C2 0.5000 0.3000 -0.5000 0000 0000 0000 0000 O 3 Cl-C-C=C + 4 C2 - C2 = C2 - Cl 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-Cl + 4 Cl - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 Cl-C-C(=O)-C + 4 H1 - C3 - C3 - Cl 0.0000 0.0000 0.4060 0000 0000 0000 0000 O 3 H-C-C-Cl + 4 Cl - C3 - C2 - H1 1.5000 0.0000 0.0000 0000 0000 0000 0000 O 3 Cl-C-C(sp2)-H + 4 H1 - C2 = C2 - Cl 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-Cl + 4 O3 - C3 - C3 - Cl 0.0000 0.2000 0.1800 0000 0000 0000 0000 O 3 O-C-C-Cl + 4 Cl - C3 - O3 - C3 0.5000 -0.4200 0.0000 0000 0000 0000 0000 O 3 Cl-C-O-C + 4 O3 - C2 = C2 - Cl -0.5000 15.5000 0.0000 0000 0000 0000 0000 O 3 O-C=C-Cl + 4 Cl - C3 - C2 = O2 0.0000 2.6000 0.0000 0000 0000 0000 0000 O 3 Cl-C-C=O + 4 F0 - C3 - C3 - Cl 0.0000 0.0000 0.2530 0000 0000 0000 0000 O 3 F-C-C-Cl + 4 Cl - C3 - C3 - Cl -0.2400 0.6200 0.5400 0000 0000 0000 0000 O 3 Cl-C-C-Cl + 4 Cl - C2 = C2 - Cl -1.6000 15.5000 0.0000 0000 0000 0000 0000 O 3 Cl-C=C-Cl + 4 C3 - C3 - C3 - Br 0.0000 -0.4100 1.0600 0000 0000 0000 0000 O 3 C-C-C-Br + 4 C2 - C2 = C2 - Br 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-Br + 4 Br - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 Br-C-C(=O)-C + 4 H1 - C3 - C3 - Br 0.0000 0.0000 0.3850 0000 0000 0000 0000 O 3 H-C-C-Br + 4 H1 - C2 = C2 - Br 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-Br + 4 O3 - C3 - C3 - Br 0.0000 -1.4000 0.1800 0000 0000 0000 0000 O 3 O-C-C-Br + 4 O3 - C2 = C2 - Br 0.0000 15.5000 0.0000 0000 0000 0000 0000 O 3 O-C=C-Br + 4 Br - C3 - C2 = O2 0.0000 0.7800 0.0000 0000 0000 0000 0000 O 3 Br-C-C=O + 4 F0 - C3 - C3 - Cl 0.0000 0.0000 0.2530 0000 0000 0000 0000 O 3 F-C-C-Cl + 4 F0 - C3 - C3 - Br 0.0000 0.0000 0.2530 0000 0000 0000 0000 O 3 F-C-C-Br + 4 Cl - C3 - C3 - Br 0.0000 0.0000 0.2670 0000 0000 0000 0000 O 3 Cl-C-C-Br + 4 Br - C3 - C3 - Br 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 Br-C-C-Br + 4 Br - C2 = C2 - Br -0.8000 15.5000 0.0000 0000 0000 0000 0000 O 3 Br-C=C-Br + 4 C3 - C3 - C3 - I0 0.0000 -0.5000 0.2670 0000 0000 0000 0000 O 3 C-C-C-I + 4 I0 - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 I-C-C(=O)-C + 4 H1 - C3 - C3 - I0 0.0000 0.0000 0.2670 0000 0000 0000 0000 O 3 H-C-C-I + 4 O3 - C3 - C3 - I0 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-C-I + 4 I0 - C1 - C2 = O2 0.0000 0.0000 -0.0170 0000 0000 0000 0000 O 3 I-C-C=O + 4 C3 - C3 - C3 - SX 0.2000 0.2700 0.0930 0000 0000 0000 O2O2 O 3 C-C-C-S(=O)2 + 4 C3 - C3 - C3 - SX 0.0000 0.0000 0.0000 0000 0000 0000 O200 O 3 C-C-C-S(=O) + 4 C3 - C3 - C3 - SX 0.0000 0.2000 0.4000 0000 0000 0000 0000 O 2 C-C-C-S + 4 C3 - C3 - SX - C3 0.0000 0.0000 0.5000 0000 0000 O2O2 0000 O 3 C-C-S(-O)2-C + 4 C3 - C3 - SX - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 C-C-S(=O)-C + 4 C3 - C3 - SX - C3 -0.4400 -0.2600 0.6000 0000 0000 0000 0000 O 2 C-C-S-C + 4 C2 - C3 - C3 - SX 0.0000 0.0000 0.4830 O200 0000 0000 0000 O 3 C(=O)-C-C-S + 4 C2 - C3 - C3 - SX 0.0000 0.0000 0.4830 0000 0000 0000 0000 O 3 C(sp2)-C-C-S + 4 C2 - C3 - SX - C3 0.0000 0.0000 0.4830 O200 0000 0000 0000 O 3 C(=O)-C-S-C + 4 C2 - C3 - SX - C3 0.0000 0.0000 0.4830 0000 0000 0000 0000 O 3 C(sp2)-C-S-C + 4 SX - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 S-C-C(=O)-C + 4 SX - C3 - C2 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 S-C-C(sp2)-C + 4 SX - C3 - C2 = C2 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 S-C-C=C + 4 H1 - C3 - C3 - SX 0.0000 0.0000 0.1250 0000 0000 0000 O2O2 O 3 H-C-C-S(-O)2 + 4 H1 - C3 - C3 - SX 0.0000 0.0000 0.0000 0000 0000 0000 O200 O 3 H-C-C-S(=O) + 4 H1 - C3 - C3 - SX 0.0000 0.0000 0.5400 0000 0000 0000 0000 O 2 H-C-C-S + 4 H1 - C3 - SX - C3 0.0000 0.0000 0.5500 0000 0000 O2O2 0000 O 3 H-C-S(-O)2-C + 4 H1 - C3 - SX - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 H-C-S(=O)-C + 4 H1 - C3 - SX - C3 0.0000 0.0000 0.6600 0000 0000 0000 0000 O 2 H-C-S-C + 4 SX - C3 - C2 - H1 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 S-C-C(=O)-H + 4 SX - C3 - C2 - H1 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 S-C-C(sp2)-H + 4 O3 - C3 - C3 - SX -0.8000 0.0000 -0.3000 0000 0000 0000 O2O2 O 3 O-C-C-S(-O)2 + 4 O3 - C3 - C3 - SX -0.8000 0.9000 -0.3000 0000 0000 0000 O200 O 3 O-C-C-S(=O) + 4 O3 - C3 - C3 - SX -0.7000 0.8000 -0.1000 0000 0000 0000 0000 O 2 O-C-C-S + 4 SX - C3 - C2 = O2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 S-C-C=O + 4 N2 - C3 - C3 - SX 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 N(sp2)-C-C-S + 4 C3 - C3 - SX - SX -0.2000 0.0000 0.0000 0000 0000 0000 0000 O 2 C-C-S-S + 4 C3 - SX - SX - C3 1.8500 -7.5550 2.3400 0000 0000 0000 0000 O 2 C-S-S-C + 4 H1 - SX - SX - C3 0.8500 -6.6850 0.7500 0000 0000 0000 0000 O 2 H-S-S-C + 4 SX - C3 - C3 - SX 0.0000 0.0000 0.0000 O200 0000 0000 O200 O 3 S(=O)-C-C-S(=O) + 4 SX - C3 - C3 - SX 0.0000 0.0000 0.0000 0000 0000 0000 O200 O 3 S-C-C-S(=O) + 4 SX - C3 - C3 - SX 1.2500 -0.3000 0.0000 0000 0000 0000 0000 O 2 S-C-C-S + 4 SX - C3 - SX - C3 0.0000 0.0000 0.0000 O200 0000 O200 0000 O 3 S(=O)-C-S(=O)-C + 4 SX - C3 - SX - C3 0.0000 0.0000 0.0000 0000 0000 O200 0000 O 3 S-C-S(=O)-C + 4 SX - C3 - SX - C3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 S(=O)-C-S-C + 4 SX - C3 - SX - C3 0.0000 -0.9000 0.3000 0000 0000 0000 0000 O 2 S-C-S-C + 4 C2 - C3 - SX - SX -0.3000 0.0000 0.1000 0000 0000 0000 0000 O 2 C(sp2)-C-S-S + 4 H1 - C3 - SX - SX 0.3000 0.0000 0.6000 0000 0000 0000 0000 O 2 H-C-S-S + 4 SX - C3 - SX - SX 0.2000 0.0000 0.1000 0000 0000 0000 0000 O 2 S-C-S-S + 4 C3 - C3 - SX = O2 -0.2350 -0.1500 0.1750 0000 0000 O200 0000 O 3 C-C-S(-O)2=O + 4 C3 - C3 - SX = O2 -0.2350 -0.1500 0.1750 0000 0000 0000 0000 O 3 C-C-S=O + 4 H1 - C3 - SX = O2 0.0000 0.0000 0.1750 0000 0000 O200 0000 O 3 H-C-S(-O)2=O + 4 H1 - C3 - SX = O2 0.0000 0.0000 0.1750 0000 0000 0000 0000 O 3 H-C-S=O + 4 SX - C3 - SX = O2 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 S(=O)-C-S=O + 4 SX - C3 - SX = O2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 S-C-S=O + 4 C3 - C3 - C3 - Si 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 2 C-C-C-Si + 4 C3 - C3 - Si - C3 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C-C-Si-C + 4 C3 - C3 - C2 - Si 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 C-C-C(sp2)-Si + 4 C3 - C3 - Si - C2 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C-C-Si-C(sp2) + 4 C3 - C2 - Si - C3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 2 C-C(sp2)-Si-C + 4 C2 - C3 - C3 - Si 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C(sp2)-C-C-Si + 4 C2 - C3 - Si - C3 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 C(sp2)-C-Si-C + 4 C3 - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 C-C=C-Si + 4 C3 - C2 - Si - C2 -0.4400 -0.2400 0.0600 0000 0000 0000 0000 O 2 C-C(sp2)-Si-C(sp2) + 4 C2 - C3 - Si - C2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 2 C(sp2)-C-Si-C(sp2) + 4 C2 = C2 - Si - C3 -0.3000 0.3000 0.0000 0000 0000 0000 0000 O 2 C=C-Si-C + 4 Si - C3 - C2 = C2 -0.7500 0.0000 0.5050 0000 0000 0000 0000 O 2 Si-C-C=C + 4 C2 - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 C(sp2)-C=C-Si + 4 C2 = C2 - Si - C2 0.0000 0.0000 0.2320 0000 0000 0000 0000 O 2 C=C-Si-C(sp2) + 4 C3 - C3 - Si - H1 0.0000 0.0000 0.2720 0000 0000 0000 0000 O 2 C-C-Si-H + 4 H1 - C3 - C3 - Si 0.0000 0.0000 0.2250 0000 0000 0000 0000 O 2 H-C-C-Si + 4 H1 - C3 - Si - C3 0.0000 0.0000 0.1950 0000 0000 0000 0000 O 2 H-C-Si-C + 4 C2 - C3 - Si - H1 0.0000 0.0000 0.3000 0000 0000 0000 0000 O 2 C(sp2)-C-Si-H + 4 H1 - C3 - Si - C2 0.0000 0.0000 0.1170 0000 0000 0000 0000 O 2 H-C-Si-C(sp2) + 4 H1 - C2 - Si - C3 0.0000 0.0000 0.7170 0000 0000 0000 0000 O 2 H-C(sp2)-Si-C + 4 Si - C3 - C2 - H1 0.0000 0.0000 0.7170 0000 0000 0000 0000 O 2 Si-C-C(sp2)-H + 4 C2 = C2 - Si - H1 0.3000 0.0000 0.0000 0000 0000 0000 0000 O 2 C=C-Si-H + 4 H1 - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 H-C=C-Si + 4 H1 - C2 - Si - C2 0.0000 0.0000 0.6000 0000 0000 0000 0000 O 2 H-C(sp2)-Si-C(sp2) + 4 H1 - C3 - Si - H1 0.0000 0.0000 0.1760 0000 0000 0000 0000 O 2 H-C-Si-H + 4 H1 - C2 - Si - H1 0.0000 0.0000 0.5200 0000 0000 0000 0000 O 2 H-C(sp2)-Si-H + 4 C3 - C3 - O3 - Si 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-C-O-Si + 4 C3 - C3 - Si - O3 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 3 C-C-Si-O + 4 C3 - O3 - Si - C3 0.0000 0.0000 0.2300 0000 0000 0000 0000 O 3 C-O-Si-C + 4 C3 - O3 - Si - H1 0.0000 0.0000 0.3200 0000 0000 0000 0000 O 3 C-O-Si-H + 4 H1 - C3 - O3 - Si 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 H-C-O-Si + 4 H1 - C3 - Si - O3 0.0000 0.0000 0.2100 0000 0000 0000 0000 O 3 H-C-Si-O + 4 C3 - O3 - Si - O3 0.0000 0.0000 0.1500 0000 0000 0000 0000 O 3 C-O-Si-O + 4 C3 - C3 - Si - Si 0.0000 0.0000 0.3000 0000 0000 0000 0000 O 2 C-C-Si-Si + 4 C3 - Si - Si - C3 0.0000 0.0000 0.1070 0000 0000 0000 0000 O 2 C-Si-Si-C + 4 Si - C3 - C3 - Si 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 Si-C-C-Si + 4 Si - C3 - Si - C3 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 Si-C-Si-C + 4 C3 - Si - Si - C2 0.0070 0.2700 0.0930 0000 0000 0000 0000 O 2 C-Si-Si-C(sp2) + 4 C2 = C2 - Si - Si -0.4400 -0.2400 0.0600 0000 0000 0000 0000 O 2 C=C-Si-Si + 4 C2 - Si - Si - C2 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 2 C(sp2)-Si-Si-C(sp2) + 4 Si - C2 = C2 - Si 0.0000 6.4500 0.0000 0000 0000 0000 0000 O 2 Si-C=C-Si + 4 C3 - Si - Si - H1 0.0200 0.0000 0.1270 0000 0000 0000 0000 O 2 C-Si-Si-H + 4 H1 - C3 - Si - Si 0.0000 0.0000 0.2700 0000 0000 0000 0000 O 2 H-C-Si-Si + 4 Si - C3 - Si - H1 0.0000 0.0000 0.1670 0000 0000 0000 0000 O 2 Si-C-Si-H + 4 C2 - Si - Si - H1 0.0000 0.0000 0.4500 0000 0000 0000 0000 O 2 C(sp2)-Si-Si-H + 4 H1 - Si - Si - H1 0.0000 0.0000 0.1320 0000 0000 0000 0000 O 2 H-Si-Si-H + 4 Si - O3 - Si - C3 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 Si-O-Si-C + 4 Si - O3 - Si - H1 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 Si-O-Si-H + 4 Si - O3 - Si - O3 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 Si-O-Si-O + 4 C3 - Si - Si - Si 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 2 C-Si-Si-Si + 4 H1 - Si - Si - Si 0.0000 0.0000 0.0700 0000 0000 0000 0000 O 2 H-Si-Si-Si + 4 Si - Si - Si - Si 0.0000 0.0000 0.1250 0000 0000 0000 0000 O 2 Si-Si-Si-Si + 4 C3 - C3 - O3 - H2 0.4000 0.0000 0.1000 0000 0000 0000 0000 O 1 C-C-O-H + 4 C2 - C3 - O3 - H2 0.0000 0.0000 0.0900 O200 0000 0000 0000 O 3 C(=O)-C-O-H + 4 C2 - C3 - O3 - H2 0.8000 0.0000 0.0900 0000 0000 0000 0000 O 3 C(sp2)-C-O-H + 4 C2 * C2 - O3 - H2 0.0000 2.4000 0.0000 C200 C200 0000 0000 A 2 Ph-OH (fg) + 4 C2 = C2 - O3 - H2 0.0000 2.3000 0.0000 0000 0000 0000 0000 O 2 C=C-O-H + 4 H1 - C3 - O3 - H2 0.0000 0.0000 0.2000 0000 0000 0000 0000 O 1 H-C-O-H + 4 C3 - O3 - O3 - H2 1.6550 -2.0050 0.5450 0000 0000 0000 0000 O 2 C-O-O-H + 4 O3 - C3 - O3 - H2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 O-C-O-H + 4 H2 - O3 - O3 - H2 -0.8000 -1.9450 -0.1000 0000 0000 0000 0000 O 2 C-O-O-H + 4 C3 - C3 - N3 - H3 0.0730 -0.4220 0.3270 0000 0000 0000 0000 O 1 C-C-N(sp3)-H + 4 C2 - C3 - N3 - H3 0.0000 0.0000 0.0000 O200 0000 0000 0000 O 3 C(=O)-C-N(sp3)-H + 4 C2 - C3 - N3 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N(sp3)-H + 4 C2 = C2 - N3 - H3 0.0000 2.5000 0.0000 0000 0000 0000 0000 O 2 C=C-N(sp3)-H + 4 H1 - C3 - N3 - H3 0.1210 -0.6480 0.1990 0000 0000 0000 0000 O 1 H-C-N(sp3)-H + 4 H1 - C2 - N3 - H3 0.0000 3.3000 0.0000 0000 0000 0000 0000 O 2 H-C(sp2)-N(sp3)-H + 4 C3 - N3 - N3 - H3 2.0000 -8.5000 0.8000 0000 0000 0000 0000 O 3 C-N(sp3)-N(sp3)-H + 4 N3 - C3 - N3 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-C-N(sp3)-H + 4 N3 - N3 - N3 - H3 0.0250 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp3)-N(sp3)-N(sp3)-H + 4 H3 - N3 - N3 - H3 1.8000 -9.6800 0.2100 0000 0000 0000 0000 O 3 H-N(sp3)-N(sp3)-H + 4 C3 - C2 - O3 - H2 0.0000 0.5000 0.0000 0000 O200 0000 0000 O 3 C-C(=O)-O-H + 4 H1 - C2 - O3 - H2 -0.7700 0.8500 0.0000 0000 O200 0000 0000 O 3 H-C(=O)-O-H + 4 O2 = C2 - O3 - H2 -3.2850 5.6000 0.0000 0000 0000 0000 0000 O 3 O=C-O-H + 4 C3 - C3 - C3 - PX 0.2000 0.0000 0.5000 0000 0000 0000 0000 O 3 C-C-C-P + 4 C3 - C3 - PX - C3 -0.1750 0.0000 0.6900 0000 0000 0000 0000 O 3 C-C-P-C + 4 C3 - C3 - PX - C2 -0.1200 -0.2500 0.3000 0000 0000 0000 0000 O 3 C-C-P-C(sp2) + 4 C2 = C2 - PX - C3 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C=C-P-C + 4 C2 - C2 = C2 - PX 0.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 C-C=C-P + 4 C2 = C2 - PX - C2 0.0000 0.2000 0.0000 0000 0000 0000 0000 O 3 C=C-P-C + 4 C2 - C3 - C3 - PX 0.0000 0.0000 0.4000 O200 0000 0000 0000 O 3 C(=O)-C-C-P + 4 C3 - C3 - PX - H1 -0.5200 -0.4000 0.6640 0000 0000 0000 0000 O 3 C-C-P-H + 4 H1 - C3 - C3 - PX 0.0000 0.0000 0.5000 0000 0000 0000 0000 O 3 H-C-C-P + 4 H1 - C3 - PX - C3 0.0500 0.0000 0.4800 0000 0000 0000 0000 O 3 H-C-P-C + 4 H1 - C3 - PX - C2 0.0500 0.0000 0.2000 0000 0000 0000 0000 O 3 H-C-P-C(sp2) + 4 H1 - C2 = C2 - PX 0.0000 16.2500 0.0000 0000 0000 0000 0000 O 3 H-C=C-P + 4 H1 - C3 - PX - H1 0.0000 0.0000 0.4840 0000 0000 0000 0000 O 3 H-C-P-H + 4 C3 - C3 - O3 - PX -0.2000 4.6000 0.4500 0000 0000 0000 0000 O 3 C-C-O-P + 4 C2 = C2 - O3 - PX 0.1000 4.6000 0.0000 0000 0000 0000 0000 O 3 C=C-O-P + 4 H1 - C3 - O3 - PX 0.0000 0.0000 0.5300 0000 0000 0000 0000 O 3 H-C-O-P + 4 H1 - C2 - O3 - PX -0.1000 2.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-P + 4 C3 - O3 - PX - O3 0.0000 0.0000 0.4000 0000 0000 0000 0000 O 3 C-O-P-O + 4 C2 - O3 - PX - O3 0.2000 0.0000 -0.3000 0000 0000 0000 0000 O 3 C(sp2)-O-P-O + 4 C2 = C2 - O3 - H2 2.0000 1.7000 -2.0000 0000 0000 0000 0000 O 3 C=C-O-H + 4 H1 - C2 - O3 - H2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-O-H + 4 C3 - C3 - N2 - H3 0.0000 0.0000 0.0100 0000 0000 0000 0000 O 2 C-C-N(sp2)-H + 4 C3 - C2 - N2 - H3 0.0000 3.8000 0.0000 0000 O200 0000 0000 O 2 C-C(=O)-N(sp2)-H + 4 C2 - C3 - N2 - H3 0.0000 0.0000 0.3000 O200 0000 0000 0000 O 2 C(=O)-C-N(sp2)-H + 4 H1 - C3 - N2 - H3 0.0000 0.0000 0.0800 0000 0000 0000 0000 O 2 H-C-N(sp2)-H + 4 H1 - C2 - N2 - H3 0.0000 4.6000 0.0000 0000 0000 0000 0000 O 2 H-C(sp2)-N(sp2)-H + 4 O2 = C2 - N2 - H3 1.0000 4.1000 0.0000 0000 0000 0000 0000 O 2 O=C-N(sp2)-H + 4 N2 - C2 - N2 - H3 0.0000 1.0000 0.0000 0000 O200 0000 0000 O 3 N(sp2)-C(=O)-N(sp2)-H + 4 N2 - C2 - N2 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N(sp2)-C(sp2)-N(sp2)-H + 4 C3 - C3 - C3 - CR 0.1700 0.2700 0.0930 0000 0000 0000 0000 O 3 C-C-C-C* + 4 C3 - C3 - CR - C3 0.4000 0.0300 0.5000 0000 0000 0000 0000 O 3 C-C-C*-C + 4 C3 - C3 - CR - H1 0.0000 0.2000 0.2000 0000 0000 0000 0000 O 3 C-C-C*-H + 4 H1 - C3 - C3 - CR 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 3 H-C-C-C* + 4 H1 - C3 - CR - C3 0.0000 0.0000 0.3400 0000 0000 0000 0000 O 3 H-C-C*-C + 4 H1 - C3 - CR - H1 0.0000 0.0000 0.2500 0000 0000 0000 0000 O 3 H-C-C*-H + 4 CR - C3 - C3 - CR 0.2000 0.2700 0.0900 0000 0000 0000 0000 O 3 C*-C-C-C* + 4 C3 - C3 - N2 - CP 0.0000 0.0000 0.6000 0000 0000 0000 0000 O 2 C-C-N(sp2)-C+ + 4 H1 - C3 - N2 - CP 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 H-C-N(sp2)-C+ + 4 C3 - N2 - CP - N2 0.0000 4.5000 0.0000 0000 0000 0000 0000 O 2 C-N(sp2)-C+-N(sp2) + 4 H3 - N2 - CP - N2 0.0000 4.5000 0.0000 0000 0000 0000 0000 O 2 H-N(sp2)-C+-N(sp2) + 4 C3 - C3 - C3 - N5 0.1000 0.4000 0.5000 0000 0000 0000 0000 O 3 C-C-C-N+ + 4 C3 - C3 - N5 - C3 -0.2000 0.7300 0.8000 0000 0000 0000 0000 O 3 C-C-N+-C + 4 C2 - C3 - C3 - N5 0.0000 0.4000 0.5000 O200 0000 0000 0000 O 3 C(=O)-C-C-N+ + 4 C2 - C3 - C3 - N5 0.0000 0.0000 0.1800 0000 0000 0000 0000 O 3 C(sp2)-C-C-N+ + 4 C2 - C3 - N5 - C3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N+-C + 4 C3 - C2 = C2 - N5 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C-C=C-N+ + 4 C3 - C2 - N5 - C2 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 C-C-N+-C(sp2) + 4 N5 - C3 - C2 = C2 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N+-C-C=C + 4 C2 - C2 = C2 - N5 1.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C=C-N+ + 4 C2 = C2 - N5 - C2 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 C=C-N+-C(sp2) + 4 H1 - C3 - C3 - N5 -0.1500 0.0000 0.1500 0000 0000 0000 0000 O 3 H-C-C-N+ + 4 H1 - C3 - N5 - C3 0.0000 0.0000 0.5200 0000 0000 0000 0000 O 3 H-C-N+-C + 4 H1 - C3 - C2 - N5 0.0000 0.0000 -0.2400 0000 0000 0000 0000 O 3 H-C-C(sp2)-N+ + 4 H1 - C3 - N5 - C2 0.0000 0.0000 -0.2400 0000 0000 0000 0000 O 3 H-C-N+-C(sp2) + 4 H1 - C2 - N5 - C3 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-N+-C + 4 H1 - C2 = C2 - N5 0.0000 15.0000 0.0000 0000 0000 0000 0000 O 3 H-C=C-N+ + 4 H1 - C2 - N5 - C2 0.0000 10.0000 0.0000 0000 0000 0000 0000 O 3 H-C(sp2)-N+-C(sp2) + 4 O3 - C3 - C3 - N5 0.0000 -0.6000 0.3000 0000 0000 0000 0000 O 3 O-C-C-N+ + 4 N5 - C3 - C2 = O2 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 N+-C-C=O + 4 N3 - C3 - N5 - C3 0.0000 0.0000 0.3500 0000 0000 0000 0000 O 3 N(sp3)-C-N+-C + 4 N5 - C3 - C2 - N2 0.0000 0.0000 0.1000 0000 0000 O200 0000 O 2 N+-C-C(=O)-N(sp2) + 4 SX - C3 - C3 - N5 0.0000 0.0000 0.1000 0000 0000 0000 0000 O 2 S-C-C-N+ + 4 C3 - C3 - N5 - H4 0.0000 0.1200 0.1000 0000 0000 0000 0000 O 3 C-C-N+-H + 4 C2 - C3 - N5 - H4 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 C(sp2)-C-N+-H + 4 H1 - C3 - N5 - H4 0.0000 0.0000 0.2500 0000 0000 0000 0000 O 3 H-C-N+-H + 4 C3 - C3 - C3 - N4 0.0000 0.0000 0.8000 0000 0000 0000 O2OM O 2 C-C-C-N(=O,O-) + 4 C2 - C2 = C2 - N4 0.0000 8.0000 0.0000 0000 0000 0000 O2OM O 2 C(sp2)-C=C-N(=O,O-) + 4 H1 - C3 - C3 - N4 0.0000 0.0000 0.3000 0000 0000 0000 O2OM O 2 H-C-C-N(=O,O-) + 4 H1 - C2 = C2 - N4 0.0000 8.5000 0.0000 0000 0000 0000 O2OM O 2 H-C=C-N(=O,O-) + 4 C3 - C3 - N4 = O2 0.0000 0.6100 0.0000 0000 0000 OM00 0000 O 2 C-C-N(O-)=O + 4 C2 = C2 - N4 = O2 0.0000 1.3000 0.0000 0000 0000 OM00 0000 O 2 C=C-N(O-)=O + 4 H1 - C3 - N4 = O2 0.0000 0.0000 0.0600 0000 0000 OM00 0000 O 2 H-C-N(O-)=O + 4 H1 - C2 - N4 = O2 0.0000 1.3000 0.0000 0000 0000 OM00 0000 O 2 H-C(sp2)-N(O-)=O + 4 C3 - C3 - N4 - OM 0.0000 0.6100 0.0000 0000 0000 O200 0000 O 2 C-C-N(=O)-O + 4 C2 = C2 - N4 - OM 0.0000 1.3000 0.0000 0000 0000 O200 0000 O 2 C=C-N(=O)-O + 4 H1 - C3 - N4 - OM 0.0000 0.0000 0.0600 0000 0000 O200 0000 O 2 H-C-N(=O)-O + 4 H1 - C2 - N4 - OM 0.0000 1.3000 0.0000 0000 0000 O200 0000 O 2 H-C(sp2)-N(=O)-O + 4 N4 - C2 = C2 - N4 0.0000 10.0000 0.0000 O2OM 0000 0000 O2OM O 2 N(=O,O-)-C=C-N(=O,O-) + 4 N2 = C2 - N2 - H3 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 3 N=C-N(sp2)-H + 4 C3 - C3 - C2 - O3 -0.4000 1.0000 0.0000 0000 0000 O200 0000 O 2 C-C-C(=O)-O + 4 H1 - C3 - C2 - O3 0.0000 0.0000 0.2000 0000 0000 O200 0000 O 2 H-C-C(=O)-O + 4 N2 - C3 - C2 - O3 0.0000 0.8000 1.5000 0000 0000 O200 0000 O 2 N(sp2)-C-C(=O)-O + 4 C3 - C3 - N5 - H4 0.0000 0.1200 0.1000 0000 0000 0000 0000 O 2 C-C-N+-H + 4 C2 - C3 - N5 - H4 0.0000 0.0000 0.2000 O200 0000 0000 0000 O 2 C(=O)-C-N+-H + 4 H1 - C3 - N5 - H4 0.0000 0.0000 0.2500 O200 0000 0000 0000 O 2 H-C-N+-H + 4 O2 = C2 - C2 = O2 0.0000 0.1000 0.0000 0000 0000 0000 0000 A 3 O=C-C=O, WCS(CU) + 4 C2 = C2 - C2 - OM 0.0000 3.0000 0.0000 0000 0000 O200 0000 A 2 C=C-C(=O)-O- (fg) + 4 C2 * C2 - SX - C3 0.0000 1.8000 0.0000 C200 C200 0000 0000 A 2 (C=)C*C(=C)-S-C (fg) + 4 C2 * C2 - N4 = O2 0.0000 1.0000 0.0000 C200 C200 OM00 0000 A 2 (C=)C*C(=C)-N+(sp2)=O (fg) + 4 O2 = C2 - C2 - 00 0.0000 0.1000 0.0000 0000 0000 O200 0000 A 3 O=C-C(=O)-X, WCS(CU) + 4 00 - C2 - C2 - 00 0.0000 0.1000 0.0000 0000 O200 O200 0000 A 3 X-C(=O)-C(=O)-X, WCS(CU) + 4 00 - C2 - C2 - 00 0.0000 1.0000 0.0000 0000 0000 0000 0000 M 3 -C(sp2)-C(sp2)-, WCS (CU) + 4 00 * C2 - C2 * 00 0.0000 1.2500 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-C(sp2)* (fg) + 4 00 * C2 - N3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp3)- (fg) + 4 O2 = C2 - N2 - 00 0.0000 4.5000 0.0000 0000 0000 0000 0000 A 3 O=C-N(sp2)- (fg) + 4 00 - C2 - N2 - 00 0.0000 4.5000 0.0000 0000 O200 0000 0000 A 3 -C(=O)-N(sp2-) + 4 00 * C2 - N2 * 00 0.0000 1.2500 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp2)* (fg) + 4 00 - C3 - SX - 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 *C-S* (fg) + 4 00 * C2 - N4 * 00 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N+(sp2) (fg) + 4 00 * C2 = C2 * 00 0.0000 15.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)=C(sp2)* (fg) + 4 00 * C2 - Si - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-Si- + 4 00 * C2 . C3 - Br 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 Br-C.C(sp2)*XX, WCS (CU) + 4 00 * C3 - C3 . Br 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 Br.C-C*XX, WCS (CU) + 4 00 * 00 - C3 . Br 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 2 Br.C-XX*XX, WCS (CU) + 4 00 * C2 . C3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 -C(sp2).C-, WCS (CU) + 4 C3 . C2 - C3 - H1 0.7500 -0.2500 0.0000 0000 0000 0000 0000 A 2 C.C(sp2)-C-H, WCS (CU) + 4 C3 . C2 - C3 - C3 1.5000 -0.5000 0.5000 0000 0000 0000 0000 A 2 C.C(sp2)-C-C, WCS (CU) + 4 C3 . C2 = C2 * 00 0.0000 -0.5000 0.0000 0000 0000 0000 0000 A 2 C.C=C-, WCS (CU) + 4 O2 = C2 - O3 - 00 -1.7000 9.0000 0.0000 0000 0000 0000 0000 A 3 O=C-O- + 4 OM - C2 - C3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 OM-C(sp2)-C-, WCS (CU) + 4 00 - C3 - C3 - 00 0.0000 0.0000 0.3500 0000 0000 0000 0000 A 3 -C(sp3)-C(sp3)- + 4 00 - C2 - C3 - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -C(sp2)-C(sp3)- + 4 00 = C2 - C3 - 00 0.0000 0.0000 -0.2000 0000 0000 0000 0000 A 3 =C(sp2)-C(sp3)- + 4 00 * C2 - C2 * 00 0.0000 1.2500 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-C(sp2)* + 4 00 * C2 = C2 * 00 0.0000 15.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)=C(sp2)* + 4 00 - C2 = O2 - 00 0.0000 15.0000 0.0000 0000 0000 0000 0000 A 2 *C(sp2)=O(sp2)*, WCS (CU) + 4 00 - C2 - O3 - 00 -2.5000 1.4000 0.0000 0000 O200 0000 0000 A 3 -C(=O)-O- + 4 00 * C2 - O3 - 00 0.0000 1.5000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-O- + 4 00 - C3 - O3 - 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 -C(sp3)-O- + 4 N2 = C2 - N2 - 00 0.0000 4.0000 0.0000 0000 0000 0000 0000 A 3 N=C-N- + 4 O2 = C2 - N2 - 00 0.0000 4.5000 0.0000 0000 0000 0000 0000 A 3 -C(=O)-N(sp2)- + 4 00 - C2 - N2 - 00 0.0000 4.5000 0.0000 0000 O200 0000 0000 A 3 -C(=O)-N(sp2)- + 4 00 * C2 - N2 * 00 0.0000 2.5000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp2)* + 4 00 - C2 = N2 - 00 0.0000 10.0000 0.0000 0000 0000 0000 0000 A 3 -C(sp2)=N(sp2)- + 4 00 - C3 - N3 - 00 0.0000 0.0000 0.3500 0000 0000 0000 0000 A 3 -C(sp3)-N(sp3)- + 4 00 - C3 - N2 = 00 0.0000 0.0000 -0.4000 0000 0000 0000 0000 A 3 -C(sp3)-N(sp2)= + 4 00 - C3 - N2 - 00 0.0000 0.0000 0.4000 0000 0000 0000 0000 A 3 -C(sp3)-N(sp2)- + 4 00 * C2 - N3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N(sp3)- + 4 00 - N3 - N3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 -N(sp3)-N(sp3)- + 4 00 * N2 = N2 * 00 0.0000 10.0000 0.0000 0000 0000 0000 0000 A 2 *N=N* + 4 00 * C2 = N4 * 00 0.0000 5.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)=N+(sp2)* + 4 00 * C2 - N4 * 00 0.0000 2.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-N+(sp2)* + 4 00 - C3 - N4 * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 -C(sp3)-N+(sp2)* + 4 00 - C3 - N5 - 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 -C(sp3)-N+(sp3)- + 4 00 - C3 - PX * 00 0.0000 0.0000 0.3500 0000 0000 0000 0000 A 3 -C(sp3)-P* + 4 00 * C2 - PX * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-P* + 4 00 - O3 - PX * 00 0.0000 0.0000 1.0000 0000 0000 0000 0000 A 3 -O-P* + 4 00 - O3 - Si - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -O-Si- + 4 00 - N3 - Si - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -N(sp3)-Si- + 4 00 - N2 - Si - 00 0.0000 0.0000 0.2000 0000 0000 0000 0000 A 3 -N(sp2)-Si- + 4 00 - Si - Si - 00 0.0000 0.0000 0.1000 0000 0000 0000 0000 A 2 -Si-Si- + 4 00 - C3 - SX * 00 0.0000 0.0000 0.5000 0000 0000 0000 0000 A 3 -C(sp3)-S* + 4 00 * C2 - SX * 00 0.0000 0.6000 0.0000 0000 0000 0000 0000 A 3 *C(sp2)-S* + 4 00 - O3 - SX * 00 0.0000 0.0000 0.2500 0000 0000 0000 0000 A 3 -O-S* + 4 00 - N3 - SX * 00 0.0000 0.0000 0.2500 0000 0000 0000 0000 A 3 -N(sp3)-S* + 4 00 * N2 - SX * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 3 -N(sp2)-S* + 4 00 - SX - SX - H1 0.0000 -7.0000 0.0000 0000 0000 0000 0000 A 3 -S-S-H + 4 00 - SX - SX - 00 0.0000 -4.0000 0.0000 0000 0000 0000 0000 A 3 -S-S- + 4 00 * C1 * 00 * 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 A 2 Any C(sp) torsion + C + C Torsion-Stretch Interactions (TS) Opt. Descriptor + C -------------- ------------ ---- ---------- + C FC Atm1 Atm2 Atm3 Atm4 + C (kcal/mole) +-2 + 8 00 - C3 - C3 - 00 0.0590 0.0000 0.0000 0000 0000 0000 0000 O 1 -C-C- + 8 00 - C2 - C3 - 00 0.1000 0.0000 0.0000 0000 O200 0000 0000 O 2 -C(=O)-C- + 8 CU - C2 - C3 - 00 0.0000 0.0000 0.0000 0000 0000 0000 0000 O 1 C(sp2)-C(sp2)-C- no tor-str + 8 00 - C2 - C3 - 00 0.2700 0.0000 0.0000 0000 0000 0000 0000 O 1 -C(sp2)-C- + 8 00 - O3 - C3 - 00 0.1000 0.0000 0.0000 0000 0000 0000 0000 O 1 -O-C- + 8 00 - O3 - O3 - 00 0.2200 0.0000 0.0000 0000 0000 0000 0000 O 3 -O-O- + C + C Out of Plane Bending Opt. Descriptor + C --- -- ----- ------- ---- ---------- + C Angle Const. Atm1 Atm2 Atm3 Atm4 +-2 + 5 C2 * O2 * 00 * 00 0.0000 0.8000 0000 0000 0000 0000 O 1 + 5 C2 * 00 * 00 * 00 0.0000 0.0500 0000 0000 0000 0000 O 1 + 5 CP * 00 * 00 * 00 0.0000 0.8000 0000 0000 0000 0000 A 3 C(+), TL, 1403 (84) + 5 N2 * 00 * 00 * 00 0.0000 0.0500 0000 0000 0000 0000 O 1 + C + C Van der Waals Interactions Opt. Descriptor + C --- --- ----- ------------ ---- -- + C Radius Eps Offset Charge Atm1 Lp(not used in MM3) + C (ang) (kcal/mole) (ang) +-6 + C1 2.0601 0.2693 0.0000 0000 O 2 + C2 1.8981 0.0220 0.0000 O200 O 1 + C2 1.9600 0.0560 0.0000 0000 O 1 MM3 (JCC,1164,87) + C3 2.0108 0.0366 0.0000 0000 O 1 + CP 1.9400 0.0560 0.0000 1.0000 0000 O 2 + CR 1.9600 0.0560 0.0000 0000 O 2 + O2 1.7933 0.0258 0.0000 0000 O 1 + O3 1.8200 0.0590 0.0000 0000 O 1 + OM 1.8200 0.0590 0.0000 -1.0000 0000 O 2 + OP 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp2 Oxonium, WCS (CU) + OQ 1.8200 0.0590 0.0000 1.0000 0000 A 3 Sp3 Oxonium, WCS (CU) + H1 1.5184 0.0534 0.0000 SX00 O 3 + H1 1.6200 0.0200 -0.0770 0000 O 1 MM3 (JCC,1164,87) + H2 1.6000 0.0160 0.0000 0000 O 1 + H3 1.6016 0.0425 0.0000 N200 O 2 + H3 1.6000 0.0180 0.0000 0000 O 1 + H4 1.6000 0.0340 0.0000 0000 O 2 + N1 1.9626 0.0774 0.0000 0000 O 2 + N2 1.9201 0.0010 0.0000 0000 O 2 + N3 1.9300 0.0430 0.0000 0000 O 1 + N4 1.9300 0.0430 0.0000 1.0000 0000 O 2 + N5 1.9300 0.0430 0.0000 1.0000 0000 O 2 + B2 2.1500 0.0140 0.0000 0000 O 2 + B3 2.1500 0.0140 0.0000 -1.0000 0000 O 2 + SX 2.1500 0.2020 0.0000 0000 O 2 + PX 2.3664 0.3352 0.0000 0000 O 2 + F0 1.7100 0.0750 0.0000 0000 O 2 + Cl 2.0700 0.2400 0.0000 0000 O 2 + Br 2.2200 0.3200 0.0000 0000 O 2 + I0 2.3600 0.4240 0.0000 0000 O 2 + Si 2.2900 0.1400 0.0000 0000 O 2 + Z0 2.0000 0.6300 0.0000 2.0000 0000 A 2 WCS (CU) Barium + RH 2.8519 0.3003 0.0000 1.0000 0000 O 2 Donoghue + H5 1.6200 0.0200 -0.0770 0000 O 1 Donoghue + H6 1.6200 0.0200 -0.0770 0000 O 1 Donoghue + H7 1.6200 0.0200 -0.0770 0000 O 1 Donoghue + END OF NONBONDED INTERACTIONS + C + C + C + C Special Van der Waals Interactions Opt. Descriptor + C ------- --- --- ----- ------------ ---- ---------- + C Radius Eps Atm1 Atm2 + C (ang) (kcal/mole) +-2 + 6 C3 H1 3.5600 0.0230 0000 0000 O 1 Special C3-H1 part of MM3 + C + C Hydrogen Bond Interactions (function and params from AMBER + C modified for Lp-containing oxygens) + C ----------------------------------------------------------- + C Acceptor Donor C/100 D/100 Atm1 Atm2 Atm3 Atm4 +-2 + 7 H1 O3 90.0000 40.0000 SX00 0000 + 7 H3 OM 72.0000 24.0000 0000 0000 + 7 H3 O3 30.0000 12.5000 0000 0000 + 7 H3 O2 42.5000 10.0000 0000 0000 + 7 H3 F0 75.0000 24.0000 0000 0000 + 7 H2 OM 66.0000 24.0000 0000 0000 + 7 H2 O3 0.0000 0.0000 0000 H2H2 + 7 H2 O3 35.0000 12.5000 0000 0000 + 7 H2 O2 37.5000 10.0000 0000 0000 + 7 H2 F0 75.0000 24.0000 0000 0000 + 7 H4 OM 75.0000 24.0000 0000 0000 + 7 H4 O3 30.0000 10.0000 0000 0000 + 7 H4 O2 46.7500 11.0000 0000 0000 + 7 O2 H2 - O3 180.0000 0.0480 0000 0000 Lp00 + 7 O2 H2 - O3 180.0000 0.0480 C200 0000 0000 + 7 O2 H2 - O3 180.0000 0.0480 0000 0000 0000 + 7 N2 H2 - O3 180.0000 0.0480 0000 0000 Lp00 + 7 N2 H2 - O3 180.0000 0.0480 C200 0000 0000 + 7 N2 H2 - O3 180.0000 0.0480 0000 0000 0000 + 7 O3 H2 - O3 180.0000 0.0480 Lp00 0000 0000 + 7 O3 H2 - O3 180.0000 0.0480 0000 0000 0000 + 7 O2 H3 - N3 180.0000 0.0400 0000 0000 Lp00 + 7 O2 H3 - N3 180.0000 0.0400 0000 0000 0000 + 7 O2 H3 - N2 180.0000 0.0600 C200 0000 C200 + 7 O2 H3 - N2 180.0000 0.0600 C200 0000 0000 + 7 O2 H3 - N3 180.0000 0.0600 0000 0000 0000 + 7 O3 H3 - N3 180.0000 0.0450 Lp00 0000 Lp00 + 7 O3 H3 - N3 180.0000 0.0450 Lp00 0000 0000 + 7 O3 H3 - N3 180.0000 0.0450 0000 0000 0000 + 7 O3 H3 - N2 180.0000 0.0550 Lp00 0000 C200 + 7 O3 H3 - N2 180.0000 0.0550 0000 0000 0000 + 7 C2 = O2 H2 120.0000 0.0100 0000 0000 0000 + 7 C2 = O2 H3 120.0000 0.0100 0000 0000 0000 + 7 00 - O3 H2 109.4000 0.0100 0000 Lp00 0000 + 7 00 - O3 H3 109.4000 0.0100 0000 0000 0000 + 7 00 - C2 = O2 H2 0.0000 2.0000 0.0000 0000 0000 0000 0000 + 7 00 - C2 = O2 H3 0.0000 2.0000 0.0000 0000 0000 0000 0000 + C + C + C Special Substructures + C ------- ------------- +-3 + C Benzenoid + 9 C2*C2*AA*AA*AA*AA*1 +-2 + 1 1 2 1.3887 6.5600 + 1 1 H1 1.1010 5.1600 -0.6000 + 1 1 C3 1.4990 6.3000 -0.9000 + 1 1 C2 1.4575 5.4177 0.0000 0000 C2C2 + 1 1 N2 1.3780 6.3200 -0.6300 + 2 1 2 3 121.7000 0.7600 + 2 1 2 C2 121.7000 0.7600 + 2 1 2 C3 122.3000 0.4700 + 2 1 2 H1 120.0000 0.4900 0000 0000 0000 + 2 1 2 N2 123.0000 0.6000 + 2 1 C3 C3 110.6000 0.5400 + 2 1 C3 H1 109.5000 0.5500 0000 0000 0000 + 2 1 C3 H1 109.3100 0.5500 0000 H100 0000 + 2 1 C3 H1 110.4000 0.5500 0000 H1H1 0000 + 2 1 C2 H1 120.0000 0.4900 0000 0000 0000 + 2 1 C2 H1 120.5000 0.4900 0000 H100 0000 + 2 1 C3 O3 107.0000 0.7000 + 2 1 N2 C3 102.5000 0.5980 0000 0000 0000 + 2 1 N2 C3 103.0000 0.5980 0000 H100 0000 + 2 1 N2 H3 109.0000 0.5870 0000 0000 0000 + 2 1 N2 H3 108.5000 0.5870 0000 H100 0000 + 4 00 2 3 00 0.0000 36.8000 0.0000 + 4 1 2 N2 00 0.0000 3.5000 0.0000 + 4 1 2 C3 C2 0.3000 -0.6500 0.5000 + 4 1 2 C2 C2 0.0000 1.6000 0.0000 + 4 1 2 C2 H1 0.0000 1.6000 0.0000 + 4 1 2 C2 C2 0.0000 1.4500 0.0000 0000 C200 C200 0000 + 4 1 2 N2 H3 0.0000 1.7000 0.0000 + 4 1 2 N2 C2 0.0000 1.7000 0.0000 + 4 1 2 N2 C3 -1.6500 3.2000 0.0000 + 4 1 2 N2 O3 0.0000 0.0000 0.0000 + 4 1 2 C3 H1 0.0000 0.0000 -0.0900 + 4 1 2 C3 C3 -0.8000 -0.1000 -0.5500 + 4 C3 C3 C3 1 0.2250 0.4100 0.4360 + 4 H1 C3 C3 1 0.0000 0.0000 0.5000 + 4 C3 O3 C3 1 0.0000 0.0000 0.4030 + 4 H1 C3 N2 1 0.0000 0.0000 0.5800 + 4 1 C3 C3 C2 0.8000 0.8000 2.5600 +-3 + C Cyclopropane + 9 C3-C3-00-1 +-2 + 6 1 00 1.9400 0.0450 + 1 1 C3 1.5140 5.0000 -0.1500 + 1 1 C2 1.4670 4.4000 0.1500 + 1 1 C2 1.4470 4.4000 -0.3000 0000 O200 0000 + 1 1 H1 1.0860 5.1300 0.0000 + 1 1 Si 1.8410 3.5000 0.8900 + 1 1 2 1.5030 5.0000 0.0000 + 2 2 1 3 55.0000 0.4500 + 2 1 2 3 60.0000 0.4500 0000 H100 0000 + 2 1 2 3 60.0000 0.4500 0000 H1H1 0000 + 2 1 2 C3 112.0000 0.7700 0000 H100 0000 + 2 1 2 C3 115.0000 0.7700 0000 0000 0000 + 2 1 2 C2 121.2000 0.6000 + 2 1 2 H1 114.2000 0.6000 0000 H100 0000 + 2 1 2 H1 119.5000 0.6000 0000 0000 0000 + 2 1 2 Si 117.0000 0.5300 + 2 1 C3 C3 112.4000 0.3500 + 2 1 C3 C2 112.4000 0.4500 + 2 1 C3 H1 109.4100 0.5900 + 2 1 C2 H1 118.2000 0.3600 + 2 1 C2 O2 112.5000 0.4600 + 2 1 C3 N3 109.5000 0.6000 + 2 1 Si C3 110.2000 0.5300 + 2 1 Si H1 110.2000 0.4600 + 2 C3 1 C3 120.0000 0.6700 + 2 C2 1 C2 120.0000 0.4500 + 2 C3 1 H1 117.1000 0.6000 + 2 C2 1 H1 123.5000 0.3600 + 2 H1 1 H1 116.5000 0.2000 + 2 H1 1 Si 124.5000 0.2400 + 4 1 C3 C3 C3 0.2000 -0.2000 0.6000 + 4 C3 C3 1 C3 0.0000 0.0000 0.3000 + 4 1 C3 C2 C3 0.4000 0.0300 0.5000 + 4 1 C2 C2 C3 0.0000 15.0000 0.0000 + 4 1 C3 C2 C2 -0.4400 0.2400 0.0600 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 + 4 C2 C2 1 C2 0.1000 0.0000 0.5000 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 0000 0000 0000 O200 + 4 C3 C3 1 H1 0.0000 0.0000 0.1700 + 4 1 C3 C3 H1 0.0000 0.0000 0.1670 + 4 H1 C3 1 C3 0.0000 0.0000 0.6900 + 4 C2 C3 1 H1 0.0000 0.0000 0.2670 + 4 1 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C2 C2 1 H1 -0.3000 1.6000 -0.5000 + 4 1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 H1 C2 1 C2 0.0000 0.0000 0.6000 + 4 H1 C3 1 H1 0.0000 0.0000 0.2700 + 4 H1 C2 1 H1 0.0000 0.0000 0.5200 + 4 O2 C2 1 H1 -0.1670 0.0000 -0.1000 + 4 1 C3 N3 C2 0.0000 0.0000 0.5000 + 4 1 C2 N3 C3 0.0000 2.0000 0.0000 + 4 N3 C2 1 C2 0.0000 0.0000 0.5000 + 4 N3 C3 1 H1 0.0000 0.0000 0.5000 + 4 C3 Si 1 H1 0.0000 0.0000 0.4000 + 4 1 Si C3 H1 0.0000 0.0000 0.3000 + 4 H1 Si 1 H1 0.0000 0.0000 0.3000 + 4 1 2 C3 C3 0.0000 0.0000 0.2500 + 4 C3 1 2 C3 0.2000 0.2700 0.0930 + 4 C3 1 2 C2 0.2000 0.3000 0.1000 + 4 1 2 C3 C2 0.3000 0.0000 0.4500 + 4 1 2 C2 C2 -0.4400 0.2400 0.0600 + 4 C2 1 2 C2 0.2000 0.2700 0.0930 + 4 C3 1 2 C2 0.2000 0.2000 0.0000 0000 0000 0000 O200 + 4 C3 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C3 H1 0.0000 0.0000 0.3500 + 4 C2 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C2 H1 0.0000 0.0000 0.0100 + 4 H1 1 2 C2 0.0000 0.0000 0.1200 0000 0000 0000 O200 + 4 H1 1 2 H1 0.0000 0.0000 0.1370 + 4 1 2 C2 O2 -0.3000 1.2000 -0.3500 + 4 1 2 C3 N3 0.3000 0.0000 0.5000 + 4 1 2 C2 N3 0.0000 0.0000 0.1000 + 4 1 2 Si C3 0.0000 0.0000 0.5000 + 4 C3 1 2 Si 0.2200 0.2700 0.0930 + 4 1 2 Si H1 0.0000 0.0000 1.5050 + 4 H1 1 2 Si 0.0000 0.0000 0.1200 + 4 C3 1 2 3 0.2000 0.0000 0.0930 + 4 C2 1 2 3 0.1700 0.2700 0.0930 + 4 1 2 3 C2 0.2000 0.2000 0.0000 0000 0000 0000 O200 + 4 H1 1 2 3 0.0000 0.0000 0.1670 + 4 Si 1 2 3 0.2200 0.2700 0.0930 + 4 1 C3 N3 H3 0.0000 0.0000 0.5000 + 4 1 C2 N3 H3 0.0000 0.2000 0.0000 +-3 + C Oxirane + 9 O3-C3-C3-1 +-2 + 2 1 2 3 60.0000 0.4500 + 2 2 1 3 60.0000 0.4500 + 2 1 2 H1 114.2000 0.6000 0000 H100 0000 + 2 1 2 H1 119.5000 0.6000 0000 0000 0000 +-3 + C Cyclopropene + 9 C3-C2=C2-1 +-2 + 6 1 00 1.9400 0.0450 + 1 1 2 1.4970 4.4000 -0.3000 + 1 2 3 1.3030 9.6000 + 1 1 C3 1.5140 5.0000 -0.1500 + 1 1 C2 1.4670 4.4000 0.1500 + 1 1 C2 1.4470 4.4000 -0.3000 0000 O200 0000 + 1 1 H1 1.0860 5.1300 0.0000 + 1 1 Si 1.8410 3.5000 0.8900 + 1 2 C3 1.4970 4.4000 -0.3000 + 1 2 C2 1.3360 9.6000 + 1 2 H1 1.0720 4.6000 + 2 1 2 3 80.0000 0.5500 + 2 3 1 2 53.0000 0.4500 + 2 2 1 H1 119.7000 0.3600 0000 H100 0000 + 2 2 1 H1 124.5000 0.3600 0000 0000 0000 + 2 1 2 H1 146.0000 0.3600 + 2 1 2 C3 117.2000 0.4500 + 2 1 2 C2 137.0000 0.5500 + 2 1 C3 C3 112.4000 0.3500 + 2 1 C3 C2 112.4000 0.4500 + 2 1 C3 H1 109.4100 0.5900 + 2 1 C2 H1 118.2000 0.3600 + 2 1 C2 O2 112.5000 0.4600 + 2 1 C3 N3 109.5000 0.6000 + 2 1 Si C3 110.2000 0.5300 + 2 1 Si H1 110.2000 0.4600 + 2 C3 1 C3 120.0000 0.6700 + 2 C2 1 C2 120.0000 0.4500 + 2 C3 1 H1 117.1000 0.6000 + 2 C2 1 H1 123.5000 0.3600 + 2 H1 1 H1 116.5000 0.2000 + 2 H1 1 Si 124.5000 0.2400 + 4 1 C3 C3 C3 0.2000 -0.2000 0.6000 + 4 C3 C3 1 C3 0.0000 0.0000 0.3000 + 4 1 C3 C2 C3 0.4000 0.0300 0.5000 + 4 1 C2 C2 C3 0.0000 15.0000 0.0000 + 4 1 C3 C2 C2 -0.4400 0.2400 0.0600 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 + 4 C2 C2 1 C2 0.1000 0.0000 0.5000 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 0000 0000 0000 O200 + 4 C3 C3 1 H1 0.0000 0.0000 0.1700 + 4 1 C3 C3 H1 0.0000 0.0000 0.1670 + 4 H1 C3 1 C3 0.0000 0.0000 0.6900 + 4 C2 C3 1 H1 0.0000 0.0000 0.2670 + 4 1 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C2 C2 1 H1 -0.3000 1.6000 -0.5000 + 4 1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 H1 C2 1 C2 0.0000 0.0000 0.6000 + 4 H1 C3 1 H1 0.0000 0.0000 0.2700 + 4 H1 C2 1 H1 0.0000 0.0000 0.5200 + 4 O2 C2 1 H1 -0.1670 0.0000 -0.1000 + 4 1 C3 N3 C2 0.0000 0.0000 0.5000 + 4 1 C2 N3 C3 0.0000 2.0000 0.0000 + 4 N3 C2 1 C2 0.0000 0.0000 0.5000 + 4 N3 C3 1 H1 0.0000 0.0000 0.5000 + 4 C3 Si 1 H1 0.0000 0.0000 0.4000 + 4 1 Si C3 H1 0.0000 0.0000 0.3000 + 4 H1 Si 1 H1 0.0000 0.0000 0.3000 + 4 1 C3 N3 H3 0.0000 0.0000 0.5000 + 4 1 C2 N3 H3 0.0000 0.2000 0.0000 +-3 + C Cyclopropylsilane + 9 C3-C3-Si-1 +-2 + 6 1 00 1.9400 0.0450 + 1 1 C3 1.5140 5.0000 -0.1500 + 1 1 C2 1.4670 4.4000 0.1500 + 1 1 C2 1.4470 4.4000 -0.3000 0000 O200 0000 + 1 1 H1 1.0860 5.1300 0.0000 + 1 1 Si 1.8410 3.5000 0.8900 + 1 1 2 1.5030 5.0000 + 1 2 3 1.8250 6.3000 0.8900 + 2 1 2 3 65.5000 0.7000 + 2 1 3 2 50.2000 0.1250 + 2 1 2 C3 112.0000 0.7700 0000 H100 0000 + 2 1 2 C3 110.5000 0.7700 0000 0000 0000 + 2 1 2 C2 118.2000 0.6000 + 2 1 2 H1 114.2000 0.6000 0000 H100 0000 + 2 1 2 H1 116.5000 0.6000 0000 0000 0000 + 2 1 2 Si 117.0000 0.5300 + 2 1 C3 C3 112.4000 0.3500 + 2 1 C3 C2 112.4000 0.4500 + 2 1 C3 H1 109.4100 0.5900 + 2 1 C2 H1 118.2000 0.3600 + 2 1 C2 O2 112.5000 0.4600 + 2 1 C3 N3 109.5000 0.6000 + 2 1 Si C3 110.2000 0.5300 + 2 1 Si H1 110.2000 0.4600 + 2 C3 1 C3 120.0000 0.6700 + 2 C2 1 C2 120.0000 0.4500 + 2 C3 1 H1 117.1000 0.6000 + 2 C2 1 H1 123.5000 0.3600 + 2 H1 1 H1 116.5000 0.2000 + 2 H1 1 Si 124.5000 0.2400 + 4 1 C3 C3 C3 0.2000 -0.2000 0.6000 + 4 C3 C3 1 C3 0.0000 0.0000 0.3000 + 4 1 C3 C2 C3 0.4000 0.0300 0.5000 + 4 1 C2 C2 C3 0.0000 15.0000 0.0000 + 4 1 C3 C2 C2 -0.4400 0.2400 0.0600 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 + 4 C2 C2 1 C2 0.1000 0.0000 0.5000 + 4 1 C2 C2 C2 -0.2700 15.0000 0.0000 0000 0000 0000 O200 + 4 C3 C3 1 H1 0.0000 0.0000 0.1700 + 4 1 C3 C3 H1 0.0000 0.0000 0.1670 + 4 H1 C3 1 C3 0.0000 0.0000 0.6900 + 4 C2 C3 1 H1 0.0000 0.0000 0.2670 + 4 1 C3 C2 H1 0.0000 0.0000 0.0100 + 4 C2 C2 1 H1 -0.3000 1.6000 -0.5000 + 4 1 C2 C2 H1 0.0000 15.0000 0.0000 + 4 H1 C2 1 C2 0.0000 0.0000 0.6000 + 4 H1 C3 1 H1 0.0000 0.0000 0.2700 + 4 H1 C2 1 H1 0.0000 0.0000 0.5200 + 4 O2 C2 1 H1 -0.1670 0.0000 -0.1000 + 4 1 C3 N3 C2 0.0000 0.0000 0.5000 + 4 1 C2 N3 C3 0.0000 2.0000 0.0000 + 4 N3 C2 1 C2 0.0000 0.0000 0.5000 + 4 N3 C3 1 H1 0.0000 0.0000 0.5000 + 4 C3 Si 1 H1 0.0000 0.0000 0.4000 + 4 1 Si C3 H1 0.0000 0.0000 0.3000 + 4 H1 Si 1 H1 0.0000 0.0000 0.3000 + 4 1 2 C3 C3 0.0000 0.0000 0.2500 + 4 C3 1 2 C3 0.2000 0.2700 0.9300 + 4 C3 1 2 C2 0.2000 0.3000 0.1000 + 4 1 2 C3 C2 0.3000 0.0000 0.4500 + 4 1 2 C2 C2 -0.4400 0.2400 0.0600 + 4 C2 1 2 C2 0.2000 0.2700 0.0930 + 4 C3 1 2 C2 0.2000 0.2000 0.0000 0000 0000 0000 O200 + 4 C3 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C3 H1 0.0000 0.0000 0.3500 + 4 C2 1 2 H1 0.0000 0.0000 0.1200 + 4 1 2 C2 H1 0.0000 0.0000 0.0100 + 4 H1 1 2 C2 0.0000 0.0000 0.1200 0000 0000 0000 O200 + 4 H1 1 2 H1 0.0000 0.0000 0.1370 + 4 1 2 C2 O2 -0.3000 1.2000 -0.3500 + 4 1 2 C3 N3 0.3000 0.0000 0.5000 + 4 1 2 C2 N3 0.0000 0.0000 0.1000 + 4 1 2 Si C3 0.0000 0.0000 0.5000 + 4 C3 1 2 Si 0.2200 0.2700 0.0930 + 4 1 2 Si H1 0.0000 0.0000 1.5050 + 4 H1 1 2 Si 0.0000 0.0000 0.1200 + 4 1 C3 N3 H3 0.0000 0.0000 0.5000 + 4 1 C2 N3 H3 0.0000 0.2000 0.0000 +-3 + C Cyclobutane + 9 C3-C3*00*00-1 +-2 + 6 1 00 2.0400 0.0270 + 1 1 2 1.5371 4.4900 + 1 1 C3 1.5247 4.4900 + 1 1 C2 1.4990 6.3000 + 1 1 H1 1.1120 4.7400 + 1 1 Si 1.8790 1.3000 -0.8500 + 2 2 1 4 109.5000 0.2180 0000 0000 0000 + 2 2 1 4 110.3000 0.2180 0000 H100 0000 + 2 2 1 4 110.6000 0.1920 0000 H1H1 0000 + 2 1 2 H1 110.8000 0.5900 0000 0000 0000 + 2 1 2 H1 110.0100 0.5900 0000 H100 0000 + 2 1 2 C3 113.7000 0.6700 0000 0000 0000 + 2 1 C3 C3 109.5000 0.6700 0000 0000 0000 + 2 1 C3 C3 109.9000 0.6700 0000 H100 0000 + 2 1 C3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 C3 109.5000 0.6700 0000 0000 0000 + 2 C3 1 C3 109.9000 0.6700 0000 H100 0000 + 2 C3 1 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 H1 110.1000 0.5900 0000 0000 0000 + 2 C3 1 H1 109.3100 0.5900 0000 H100 0000 + 2 C3 1 H1 110.7000 0.5900 0000 H1H1 0000 + 2 1 C3 H1 110.1000 0.5900 0000 0000 0000 + 2 1 C3 H1 109.3100 0.5900 0000 H100 0000 + 2 1 C3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 C2 1 H1 109.4900 0.5400 O200 0000 0000 + 2 H1 1 H1 107.6000 0.5500 0000 0000 0000 + 2 H1 1 H1 107.8000 0.5500 0000 H100 0000 + 2 H1 1 H1 109.4700 0.5500 0000 H1H1 0000 + 2 C3 1 O3 109.3000 0.7700 0000 0000 0000 + 2 C3 1 O3 107.6000 0.7700 0000 H100 0000 + 2 C3 1 O3 108.4000 0.7700 0000 H1H1 0000 + 2 H1 1 O3 108.7000 0.4500 + 2 1 C2 O2 123.5000 0.8500 + 2 H1 1 N3 109.3000 0.8200 + 2 H1 1 N2 111.0000 0.7600 + 2 1 Si C3 109.5000 0.5300 + 2 1 Si H1 109.3000 0.4500 0000 0000 0000 + 2 1 Si H1 107.0000 0.4500 0000 H100 0000 + 2 1 Si H1 111.0000 0.4500 0000 H1H1 0000 + 2 1 Si H1 110.0000 0.6800 + 3 2 1 4 0.0500 + 4 1 C3 C3 C3 0.1850 0.1700 0.4950 + 4 C3 C3 1 H1 0.0000 0.0000 0.2800 + 4 1 C3 C3 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 C3 0.0000 0.0000 0.2800 + 4 H1 C3 1 H1 0.0000 0.0000 0.2380 + 4 H1 C3 1 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 H1 -0.1540 0.0440 -0.0860 + 4 C3 N3 1 C3 0.9580 -0.1550 0.7660 + 4 C2 N2 1 H1 0.0000 0.0000 0.0100 O200 0000 0000 0000 + 4 H1 C2 N2 1 1.1000 3.8000 0.0000 0000 O200 0000 0000 + 4 O2 C2 N2 1 -0.5000 4.0000 0.0000 + 4 C3 Si 1 H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si 1 0.0000 0.0000 0.3300 + 4 H1 Si 1 H1 0.0000 0.0000 0.2760 + 4 H3 N3 1 H1 0.1210 -0.6480 0.1990 + 4 C3 C3 1 2 0.1850 0.1700 0.4950 + 4 C3 1 2 C3 0.1850 0.1700 0.4950 + 4 C3 1 2 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 2 0.0000 0.0000 0.2800 + 4 C2 1 2 H1 0.0000 0.0000 0.1800 + 4 H1 1 2 H1 0.0000 0.0000 0.2380 + 4 C3 1 2 O3 0.0000 0.0000 0.1500 + 4 H1 1 2 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 2 -0.4570 1.1060 -0.1600 + 4 C3 N3 1 2 0.9580 -0.1550 0.7660 + 4 C3 1 2 N3 -0.3020 0.6960 0.4990 + 4 H1 1 2 N3 0.0000 0.0000 0.3740 + 4 C3 Si 1 2 0.0000 0.0000 0.3000 + 4 H1 Si 1 2 0.0000 0.0000 0.2100 + 4 H1 1 2 Si 0.0000 0.0000 0.6000 + 4 H3 N3 1 2 0.0730 -0.4220 0.3270 + 4 C3 1 2 3 0.1850 0.1700 0.4950 + 4 H1 1 2 3 0.0000 0.0000 0.2800 + 4 N3 1 2 3 -0.3020 0.6960 0.4990 + 4 Si 1 2 3 0.0000 0.0000 0.6500 + 4 4 1 2 3 0.0000 0.0000 2.3000 +-3 + C Cyclobutylsilane + 9 C3-C3-C3-Si-1 +-2 + 6 1 00 2.0400 0.0270 + 1 1 2 1.5371 4.4900 + 1 1 C3 1.5247 4.4900 + 1 1 C2 1.4990 6.3000 + 1 1 H1 1.1120 4.7400 + 1 1 Si 1.8790 1.3000 -0.8500 + 1 3 4 1.8880 3.0000 -0.3000 + 2 1 2 3 109.5000 0.1920 0000 0000 0000 + 2 1 2 3 110.3000 0.1920 0000 H100 0000 + 2 1 2 3 110.6000 0.1920 0000 H1H1 0000 + 2 2 3 4 109.0000 0.1050 + 2 2 3 4 111.5000 0.1050 0000 H100 0000 + 2 2 3 4 111.5000 0.1050 0000 H1H1 0000 + 2 3 4 1 109.5000 0.1750 0000 0000 0000 + 2 3 4 1 110.4000 0.1750 0000 H100 0000 + 2 3 4 1 109.2000 0.1750 0000 H1H1 0000 + 2 1 C3 C3 109.5000 0.6700 0000 0000 0000 + 2 1 C3 C3 109.9000 0.6700 0000 H100 0000 + 2 1 C3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 C3 109.5000 0.6700 0000 0000 0000 + 2 C3 1 C3 109.9000 0.6700 0000 H100 0000 + 2 C3 1 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 1 H1 110.1000 0.5900 0000 0000 0000 + 2 C3 1 H1 109.3100 0.5900 0000 H100 0000 + 2 C3 1 H1 110.7000 0.5900 0000 H1H1 0000 + 2 1 C3 H1 110.1000 0.5900 0000 0000 0000 + 2 1 C3 H1 109.3100 0.5900 0000 H100 0000 + 2 1 C3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 C2 1 H1 109.4900 0.5400 O200 0000 0000 + 2 H1 1 H1 107.6000 0.5500 0000 0000 0000 + 2 H1 1 H1 107.8000 0.5500 0000 H100 0000 + 2 H1 1 H1 109.4700 0.5500 0000 H1H1 0000 + 2 C3 1 O3 109.3000 0.7700 0000 0000 0000 + 2 C3 1 O3 107.6000 0.7700 0000 H100 0000 + 2 C3 1 O3 108.4000 0.7700 0000 H1H1 0000 + 2 H1 1 O3 108.7000 0.4500 + 2 1 C2 O2 123.5000 0.8500 + 2 H1 1 N3 109.3000 0.8200 + 2 H1 1 N2 111.0000 0.7600 + 2 1 Si C3 109.5000 0.5300 + 2 1 Si H1 109.3000 0.4500 0000 0000 0000 + 2 1 Si H1 107.0000 0.4500 0000 H100 0000 + 2 1 Si H1 111.0000 0.4500 0000 H1H1 0000 + 2 1 Si H1 110.0000 0.6800 + 3 1 2 3 0.0500 + 4 1 2 3 4 0.0000 0.0000 1.3000 + 4 2 3 4 1 0.0000 0.0000 0.9500 + 4 2 3 4 C3 0.0000 0.0000 0.3000 + 4 2 3 4 H1 0.0000 0.0000 0.2100 + 4 H1 2 3 4 0.0000 0.0000 0.6000 + 4 3 4 1 H1 0.0000 0.0000 0.1950 + 4 H1 3 4 H1 0.0000 0.0000 0.2760 + 4 H1 3 4 C3 0.0000 0.0000 0.3000 + 4 3 4 C3 H1 0.0000 0.0000 0.3300 + 4 1 C3 C3 C3 0.1850 0.1700 0.4950 + 4 C3 C3 1 H1 0.0000 0.0000 0.2800 + 4 1 C3 C3 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 C3 0.0000 0.0000 0.2800 + 4 H1 C3 1 H1 0.0000 0.0000 0.2380 + 4 H1 C3 1 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 H1 -0.1540 0.0440 -0.0860 + 4 C3 N3 1 C3 0.9580 -0.1550 0.7660 + 4 C2 N2 1 H1 0.0000 0.0000 0.0100 O200 0000 0000 0000 + 4 H1 C2 N2 1 1.1000 3.8000 0.0000 0000 O200 0000 0000 + 4 O2 C2 N2 1 -0.5000 4.0000 0.0000 + 4 C3 Si 1 H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si 1 0.0000 0.0000 0.3300 + 4 H1 Si 1 H1 0.0000 0.0000 0.2760 + 4 H3 N3 1 H1 0.1210 -0.6480 0.1990 + 4 C3 C3 1 2 0.1850 0.1700 0.4950 + 4 C3 1 2 C3 0.1850 0.1700 0.4950 + 4 C3 1 2 H1 0.0000 0.0000 0.2800 + 4 H1 C3 1 2 0.0000 0.0000 0.2800 + 4 C2 1 2 H1 0.0000 0.0000 0.1800 + 4 H1 1 2 H1 0.0000 0.0000 0.2380 + 4 C3 1 2 O3 0.0000 0.0000 0.1500 + 4 H1 1 2 O3 0.0000 0.0000 0.3000 + 4 O2 C2 1 2 -0.4570 1.1060 -0.1600 + 4 C3 N3 1 2 0.9580 -0.1550 0.7660 + 4 C3 1 2 N3 -0.3020 0.6960 0.4990 + 4 H1 1 2 N3 0.0000 0.0000 0.3740 + 4 C3 Si 1 2 0.0000 0.0000 0.3000 + 4 H1 Si 1 2 0.0000 0.0000 0.2100 + 4 H1 1 2 Si 0.0000 0.0000 0.6000 + 4 H3 N3 1 2 0.0730 -0.4220 0.3270 + 4 C3 1 2 3 0.1850 0.1700 0.4950 + 4 H1 1 2 3 0.0000 0.0000 0.2800 + 4 N3 1 2 3 -0.3020 0.6960 0.4990 + 4 Si 1 2 3 0.0000 0.0000 0.6500 +-3 + C Cyclobutene + 9 C2=C2-C3-00-1 +-2 + 6 1 00 2.0400 0.0270 + 1 1 2 1.3380 7.5000 + 1 2 3 1.5190 6.3000 0.6000 + 1 1 C3 1.4990 6.3000 0.9000 + 1 1 C2 1.3330 7.5000 + 1 1 C2 1.3510 9.6000 0.5000 0000 O200 0000 + 1 1 H1 1.1010 5.1500 -0.6000 + 1 1 O3 1.3550 6.0000 0.0010 + 1 3 C3 1.5247 4.4900 + 1 3 C2 1.4990 6.3000 + 1 3 H1 1.1120 4.7400 + 1 3 Si 1.8790 1.3000 -0.8500 + 2 1 2 3 124.0000 0.1400 0000 0000 0000 + 2 1 2 3 123.0000 0.1400 0000 H100 0000 + 2 2 3 4 114.0000 0.2300 + 2 1 2 C3 122.3000 0.4700 + 2 1 2 C2 127.2000 0.7600 + 2 1 2 H1 120.7000 0.4900 0000 0000 0000 + 2 1 2 H1 120.5000 0.4900 0000 H100 0000 + 2 3 2 C3 115.2000 0.5400 + 2 3 2 C2 127.8000 0.7600 + 2 3 2 H1 118.2000 0.4900 + 2 4 3 H1 110.0100 0.4900 + 2 2 3 H1 110.5100 0.4900 0000 0000 0000 + 2 2 3 H1 109.8100 0.4900 0000 H100 0000 + 2 2 3 H1 110.9000 0.4900 0000 H1H1 0000 + 2 1 C3 C3 110.6000 0.5400 + 2 1 C2 C2 121.0000 0.7600 + 2 1 C3 H1 109.5000 0.4900 0000 0000 0000 + 2 1 C3 H1 109.3100 0.4900 0000 H100 0000 + 2 1 C3 H1 110.4000 0.4900 0000 H1H1 0000 + 2 1 C2 H1 120.0000 0.4900 0000 0000 0000 + 2 1 C2 H1 120.5000 0.4900 0000 H100 0000 + 3 1 2 3 0.0500 + 2 3 C3 C3 109.5000 0.6700 0000 0000 0000 + 2 3 C3 C3 109.9000 0.6700 0000 H100 0000 + 2 3 C3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 3 C3 109.5000 0.6700 0000 0000 0000 + 2 C3 3 C3 109.9000 0.6700 0000 H100 0000 + 2 C3 3 C3 111.0000 0.6700 0000 H1H1 0000 + 2 C3 3 H1 110.1000 0.5900 0000 0000 0000 + 2 C3 3 H1 109.3100 0.5900 0000 H100 0000 + 2 C3 3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 3 C3 H1 110.1000 0.5900 0000 0000 0000 + 2 3 C3 H1 109.3100 0.5900 0000 H100 0000 + 2 3 C3 H1 110.7000 0.5900 0000 H1H1 0000 + 2 C2 3 H1 109.4900 0.5400 O200 0000 0000 + 2 H1 3 H1 107.6000 0.5500 0000 0000 0000 + 2 H1 3 H1 107.8000 0.5500 0000 H100 0000 + 2 H1 3 H1 109.4700 0.5500 0000 H1H1 0000 + 2 C3 3 O3 109.3000 0.7700 0000 0000 0000 + 2 C3 3 O3 107.6000 0.7700 0000 H100 0000 + 2 C3 3 O3 108.4000 0.7700 0000 H1H1 0000 + 2 H1 3 O3 108.7000 0.4500 + 2 3 C2 O2 123.5000 0.8500 + 2 H1 3 N3 109.3000 0.8200 + 2 H1 3 N2 111.0000 0.7600 + 2 3 Si C3 109.5000 0.5300 + 2 3 Si H1 109.3000 0.4500 0000 0000 0000 + 2 3 Si H1 107.0000 0.4500 0000 H100 0000 + 2 3 Si H1 111.0000 0.4500 0000 H1H1 0000 + 2 3 Si H1 110.0000 0.6800 + 4 3 4 1 2 0.0000 0.0000 -0.7000 + 4 4 1 2 3 -0.4800 8.0000 0.0000 + 4 2 3 4 1 0.0000 0.0000 0.2000 + 4 H1 1 2 3 0.0000 10.0000 0.2000 + 4 C3 1 2 3 -0.3000 10.0000 0.0000 + 4 C2 1 2 3 -0.6100 7.0000 0.0000 + 4 1 2 3 H1 0.0000 0.0000 -0.0900 + 4 4 3 2 H1 0.0000 0.0000 0.0100 + 4 4 3 2 C2 -0.8000 -0.1000 -0.5500 + 4 4 3 2 C3 0.0600 0.0300 1.2500 + 4 H1 4 3 2 0.0000 0.0000 0.4200 + 4 1 2 C2 H1 0.2500 9.0000 -0.5500 + 4 1 2 C3 H1 0.0000 0.0000 -0.0900 + 4 1 2 C2 C2 -0.6700 7.0000 0.0000 + 4 1 2 C3 C3 0.1850 0.1700 0.4950 + 4 H1 1 2 H1 0.0000 11.5000 0.0000 + 4 C2 1 2 H1 0.2500 9.0000 -0.5500 + 4 C3 1 2 H1 0.0000 10.0000 0.0000 + 4 C2 1 2 C2 -0.6700 7.0000 0.0000 + 4 C3 1 2 C3 -0.3000 8.0000 0.0000 + 4 H1 3 2 H1 0.0000 0.0000 0.5800 + 4 H1 3 2 C2 0.0000 0.0000 -0.0900 + 4 H1 3 2 C3 0.8000 0.0000 0.5400 + 4 H1 C2 2 3 0.0000 10.0000 0.0000 + 4 H1 C3 2 3 0.0000 0.0000 0.5400 + 4 1 C2 C2 H1 0.2500 9.0000 -0.5500 + 4 1 C3 C3 H1 0.0000 0.0000 0.2800 + 4 1 C3 C3 C3 0.1850 0.1700 0.4950 + 4 1 C2 C2 C2 -0.6700 7.0000 0.0000 + 4 C3 C3 1 H1 0.0000 0.0000 0.2800 + 4 3 C3 C3 C3 0.1850 0.1700 0.4950 + 4 C3 C3 3 H1 0.0000 0.0000 0.2800 + 4 3 C3 C3 H1 0.0000 0.0000 0.2800 + 4 H1 C3 3 C3 0.0000 0.0000 0.2800 + 4 H1 C3 3 H1 0.0000 0.0000 0.2380 + 4 H1 C3 3 O3 0.0000 0.0000 0.3000 + 4 O2 C2 3 H1 -0.1540 0.0440 -0.0860 + 4 C3 N3 3 C3 0.9580 -0.1550 0.7660 + 4 C2 N2 3 H1 0.0000 0.0000 0.0100 O200 0000 0000 0000 + 4 H1 C2 N2 3 1.1000 3.8000 0.0000 0000 O200 0000 0000 + 4 O2 C2 N2 3 -0.5000 4.0000 0.0000 + 4 C3 Si 3 H1 0.0000 0.0000 0.3000 + 4 H1 C3 Si 3 0.0000 0.0000 0.3300 + 4 H1 Si 3 H1 0.0000 0.0000 0.2760 + 4 H3 N3 3 H1 0.1210 -0.6480 0.1990 + 4 C3 C3 3 4 0.1850 0.1700 0.4950 + 4 C3 3 4 C3 0.1850 0.1700 0.4950 + 4 C3 3 4 H1 0.0000 0.0000 0.2800 + 4 H1 C3 3 4 0.0000 0.0000 0.2800 + 4 C2 3 4 H1 0.0000 0.0000 0.1800 O200 0000 0000 0000 + 4 C2 3 4 H1 0.0000 0.0000 0.1800 O200 0000 0000 0000 + 4 H1 3 4 H1 0.0000 0.0000 0.2380 + 4 C3 3 4 O3 0.0000 0.0000 0.1500 + 4 H1 3 4 O3 0.0000 0.0000 0.3000 + 4 O2 C2 3 4 -0.4570 1.1060 -0.1600 + 4 C3 N3 3 4 0.9580 -0.1550 0.7660 + 4 C3 3 4 N3 -0.3020 0.6960 0.4990 + 4 H1 3 4 N3 0.0000 0.0000 0.3740 + 4 C3 Si 3 4 0.0000 0.0000 0.3000 + 4 H1 Si 3 4 0.0000 0.0000 0.2100 + 4 H1 3 4 Si 0.0000 0.0000 0.6000 + 4 H3 N3 3 4 0.0730 -0.4220 0.3270 +-3 + C Cyclopentane + 9 C3-C3-C3-00-00-1 +-2 + 1 1 2 1.5258 4.4900 + 2 1 2 3 109.5000 0.6700 0000 0000 0000 + 2 1 2 3 109.9000 0.6700 0000 H100 0000 + 2 1 2 3 111.0000 0.6700 0000 H1H1 0000 + 4 1 2 3 4 0.1850 0.1700 1.1600 +-3 + C Cyclopentene + 9 C3-C2*C2-00-C3-1 +-2 + 1 1 2 1.5120 6.3000 0.7500 + 1 1 5 1.5258 4.4900 + 1 2 3 1.3340 7.7000 + 2 1 2 3 122.5000 0.4700 0000 0000 0000 + 2 1 5 4 109.5000 0.6700 0000 0000 0000 + 2 1 5 4 109.9000 0.6700 0000 H100 0000 + 2 1 5 4 111.0000 0.6700 0000 H1H1 0000 + 2 3 4 5 110.2000 0.5400 0000 0000 0000 + 2 3 4 5 110.6000 0.5400 0000 H1H1 0000 + 4 3 4 5 1 0.2250 0.4100 1.1500 + 4 2 3 4 5 -0.9000 -0.9000 0.3000 + 4 1 2 3 4 0.5500 10.0000 0.0000 +-3 + C Cyclopentanone + 9 C3-C2(=O)-00-00-C3-1 +-2 + 1 1 2 1.5080 4.8000 1.1800 + 1 1 6 1.5258 4.4900 + 2 1 6 5 109.5000 0.6700 0000 0000 0000 + 2 1 6 5 109.9000 0.6700 0000 H100 0000 + 2 1 6 5 111.0000 0.6700 0000 H1H1 0000 + 2 6 1 2 110.8000 0.8000 + 2 1 2 4 113.0000 1.2500 + 4 4 5 6 1 0.1850 0.1700 1.1600 + 4 2 4 5 6 0.0000 0.4000 1.6200 + 4 1 2 4 5 0.6060 0.2920 1.2200 +-3 + C Furan + 9 C2*00*C2*C2*O3*1 +-2 + 1 1 2 1.3580 7.7000 + 1 2 3 1.4260 7.7000 + 1 1 5 1.3600 10.0000 1.0700 + 1 1 H1 1.1010 5.1500 -0.9000 + 1 2 H1 1.1010 5.1500 -0.9000 + 2 3 4 5 118.1000 0.6000 + 2 1 2 3 121.5000 0.5500 + 2 2 3 4 121.5000 0.5500 + 2 1 5 4 113.9500 0.8700 + 2 1 2 H1 120.0000 0.4900 + 2 2 3 H1 120.0000 0.4900 + 2 2 1 H1 120.0000 0.4900 + 2 3 4 H1 120.0000 0.4900 + 2 5 1 H1 108.0000 0.4500 + 4 00 2 3 00 0.0000 31.2000 0.0000 + 4 00 3 4 00 0.0000 60.0000 0.0000 + 4 00 4 5 00 0.0000 40.0000 0.0000 + 4 1 2 3 4 -0.9900 7.8000 0.0000 + 4 4 5 1 2 0.0000 10.0000 0.6000 + 4 2 3 4 5 0.0000 15.0000 0.6000 + 4 1 2 3 H1 0.2500 9.0000 -0.5500 + 4 2 3 4 H1 0.2500 9.0000 -0.5500 + 4 1 5 4 H1 -0.1000 2.7000 0.8000 + 4 5 1 2 H1 0.0000 15.0000 0.0000 + 4 H1 1 2 H1 0.0000 11.5000 0.0000 +-3 + C Pyrrole + 9 C2*C2*C2*C2*N2*1 +-2 + 1 1 2 1.3700 7.7000 + 1 3 2 1.4100 7.7000 + 1 4 5 1.3707 11.0900 -0.8700 + 1 H3 5 1.0500 6.1000 -0.5500 + 1 H1 1 1.1010 5.1500 0.6000 + 1 H1 2 1.1010 5.1500 0.6000 + 2 1 2 3 121.2000 0.5500 0000 0000 0000 + 2 1 2 3 121.5000 0.5500 0000 H100 0000 + 2 3 4 5 119.0000 0.4300 + 2 4 5 1 124.0000 0.4300 + 2 5 1 H1 113.5000 0.4000 + 2 1 5 H3 118.0000 0.3600 + 2 1 2 H1 120.0000 0.4900 + 2 2 3 H1 120.0000 0.4900 + 2 3 4 H1 120.0000 0.4900 + 4 00 2 3 00 0.0000 36.0000 0.0000 + 4 00 3 4 00 0.0000 36.0000 0.0000 + 4 00 4 5 00 0.0000 60.0000 0.0000 + 4 1 2 3 4 -0.9900 7.8000 0.0000 + 4 4 5 1 2 0.0000 15.0000 0.6000 + 4 2 3 4 5 0.0000 15.0000 0.6000 + 4 4 5 1 H1 0.0000 15.0000 0.0000 + 4 1 2 3 H1 0.2500 9.0000 -0.5500 + 4 2 3 4 H1 0.2500 9.0000 -0.5500 + 4 5 4 3 H1 0.0000 15.0000 -1.0600 + 4 3 4 5 H3 0.0000 15.0000 0.0000 + 4 H1 4 5 H3 0.0000 15.0000 0.0000 + 4 H1 3 4 H1 0.0000 11.5000 0.0000 + 4 H1 1 2 H1 0.0000 11.5000 0.0000 + 4 H1 2 3 H1 0.0000 11.5000 0.0000 + 4 H1 C2 5 H3 0.0000 15.0000 0.0000 + 4 C3 3 4 5 0.0000 15.0000 0.0000 + 4 C3 C3 5 4 0.0000 -0.4500 0.0000 +-3 + C Pyridinoid + 9 N2*AA*AA*AA*AA*AA*1 +-2 + 1 1 2 1.3430 9.0000 -1.5616 + 2 2 1 6 115.0000 0.5000 + 2 1 2 3 124.0000 0.5000 + 4 00 1 2 00 0.0000 20.0000 0.0000 +-3 + C Thiophene + 9 C2*C2*C2*C2*SX*1 +-2 + 1 1 2 1.3680 7.7000 + 1 2 3 1.4180 7.7000 + 1 4 5 1.7140 6.4710 -1.9250 + 1 1 H1 1.1010 5.1500 + 1 2 H1 1.1010 5.1500 + 2 1 2 3 121.2000 0.5500 0000 0000 0000 + 2 1 2 3 121.5000 0.5500 0000 H100 0000 + 2 3 4 5 119.0000 0.3800 + 2 4 5 1 98.5000 0.6800 + 2 1 2 H1 120.0000 0.4900 + 2 2 3 H1 120.0000 0.4900 + 2 3 4 H1 120.0000 0.4900 + 2 5 1 H1 120.0000 0.4000 + 4 00 2 3 00 0.0000 32.0000 0.0000 + 4 00 3 4 00 0.0000 31.2000 0.0000 + 4 00 4 5 00 0.0000 6.8000 0.0000 + 4 1 2 3 4 -0.9900 7.8000 0.0000 + 4 2 3 4 5 0.0000 15.0000 3.2000 + 4 3 4 5 1 0.0000 1.7000 1.0000 + 4 H1 4 5 1 0.0000 1.7000 0.0000 + 4 H1 3 4 5 0.0000 15.0000 0.0000 + 4 H1 1 2 3 0.2500 9.0000 -0.5500 + 4 H1 2 3 4 0.2500 9.0000 -0.5500 +-3 + C 1,5 hexadiene + 9 BB-C2-C3-C3-C2-BB +-2 + 4 2 3 4 5 0.0000 -0.2350 0.2058 +-3 + C Rhodium catalyzed hydrogenation of enamides (RhH3-E / Eric) OPT + 9 HX-RH(-PX)-HX.C2*C2(.2)-N2-C2=O2.2 +-2 +aA 3 2 9 180.0000 45.0000 + 1 1 2 1.5943 2.5782 -0.4611 + 1 2 3 2.3591 5.0705 -6.6928 +a1 2 3 2.1317 1.5370 -5.0068 + 1 2 4 1.3874 1.6052 -1.5657 + 1 2 6 2.3183 0.0734 1.8318 + 1 2 9 2.1955 1.7056 0.6528 + 1 4 5 1.6008 21.9463 -1.3716 + 1 5 6 1.4570 4.1849 -1.5340 + 2 1 2 3 86.0814 0.7644 +a2 1 2 3 83.9421 0.4830 + 2 1 2 4 84.8621 0.0427 + 2 1 2 6 168.6326 0.3020 + 2 1 2 9 93.6899 1.2408 + 2 3 2 4 168.7550 0.0409 +a2 3 2 4 89.4722 0.0049 + 2 3 2 6 108.2690 0.2278 +a2 3 2 6 114.3522 1.2430 + 2 3 2 9 90.0164 0.6494 +a2 3 2 9 169.9816 0.1164 + 2 4 2 6 86.1948 0.8589 + 2 4 2 9 92.8365 0.9986 + 2 6 2 9 71.8497 0.0009 + 2 2 4 5 91.2482 2.3460 + 2 4 5 00 94.8582 0.1885 + 2 6 5 4 113.3287 0.0081 + 2 2 6 C0 164.1303 -0.0493 + 2 2 6 C2 111.9420 2.4856 + 2 2 6 5 71.6990 5.7730 + 2 2 6 7 106.3173 1.0028 + 2 2 9 8 114.9910 1.0584 + 4 00 2 3 00 0.0000 0.0000 0.0000 + 4 00 2 4 00 0.0000 0.0000 0.0000 + 4 00 2 6 00 0.0000 0.0000 0.0000 + 4 00 2 9 00 0.0000 0.0000 0.0000 + 4 2 4 5 00 0.0000 0.0000 0.0000 + 4 4 5 00 00 0.0000 0.0000 0.0000 + 4 C0 5 6 2 0.0000 0.0000 0.0000 + 4 H1 5 6 2 -0.2561 -0.2546 -0.2989 + 4 4 5 6 2 0.0000 0.0000 0.0000 + 4 2 6 C2 O2 0.0000 0.0000 0.0000 + 4 2 6 C2 O3 0.0000 0.0000 0.0000 + 4 2 6 C2 N2 0.0000 0.0000 0.0000 + 4 2 6 7 H0 0.0000 0.0000 0.0000 + 4 2 6 7 8 0.0000 0.0000 0.0000 + 4 2 9 8 00 0.0000 0.0000 0.0000 +-3 + C Rhodium catalyzed hydrogenation of enamides (RhH3-E / Eric) OPT + 9 RH-PX +-2 + 2 2 1 PX 85.6305 4.7577 + 4 1 2 C2 C0 -0.2997 0.3197 -0.2601 +-3 + + diff --git a/benchmarks/rh-enamide/from-published/validation_results.json b/benchmarks/rh-enamide/from-published/validation_results.json new file mode 100644 index 0000000..0e655f1 --- /dev/null +++ b/benchmarks/rh-enamide/from-published/validation_results.json @@ -0,0 +1,93 @@ +{ + "provenance": { + "generator": 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