Package evaluation to test ElemCo on Julia 1.14.0-DEV.3128 (f573e2bf71*) started at 2026-09-06T21:57:49.822 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 15.7s ################################################################################ # Installation # Installing ElemCo... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [094d408e] + ElemCo v0.16.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [d9ae4b7f] + Buffers v0.2.2 [34da2185] + Compat v4.18.1 [ffbed154] + DocStringExtensions v0.9.5 [094d408e] + ElemCo v0.16.0 [5789e2e9] + FileIO v1.20.0 [f67ccb44] + HDF5 v0.17.3 [692b3bcd] + JLLWrappers v1.8.0 [8ac3fa9e] + LRUCache v1.6.2 [33e6dc65] + MKL v0.9.1 [3da0fdf6] + MPIPreferences v0.1.12 [15e1cf62] + NPZ v0.4.3 [65ce6f38] + PackageExtensionCompat v1.0.2 [aea7be01] + PrecompileTools v1.3.4 [21216c6a] + Preferences v1.5.2 [43287f4e] + PtrArrays v1.4.0 [ae029012] + Requires v1.3.1 [90137ffa] + StaticArrays v1.9.20 [1e83bf80] + StaticArraysCore v1.4.4 ⌃ [5e0ebb24] + Strided v2.3.6 ⌅ [4db3bf67] + StridedViews v0.4.6 [69024149] + StringEncodings v0.3.7 ⌃ [6aa20fa7] + TensorOperations v5.5.2 [9d95972d] + TupleTools v1.6.0 ⌅ [409d34a3] + VectorInterface v0.5.0 [72c71f33] + XML v0.4.6 [ddb6d928] + YAML v0.4.16 [a5390f91] + ZipFile v0.10.1 ⌅ [0234f1f7] + HDF5_jll v2.1.2+0 [e33a78d0] + Hwloc_jll v2.14.0+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [856f044c] + MKL_jll v2025.2.0+0 ⌅ [b5ada748] + MPIABI_jll v0.1.5+0 [7cb0a576] + MPICH_jll v5.0.1+0 [f1f71cc9] + MPItrampoline_jll v5.5.6+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.11+0 ⌅ [02c8fc9c] + XML2_jll v2.13.9+0 [a65dc6b1] + Xorg_libpciaccess_jll v0.19.0+0 ⌅ [2b3700d1] + aws_c_auth_jll v0.9.6+0 ⌅ [70f11efc] + aws_c_cal_jll v0.9.13+0 ⌅ [73048d1d] + aws_c_common_jll v0.12.6+0 ⌅ [73a04cd5] + aws_c_compression_jll v0.3.2+0 ⌅ [3254fc65] + aws_c_http_jll v0.10.15+0 ⌅ [13c41daa] + aws_c_io_jll v0.26.3+0 ⌅ [bd1f34fb] + aws_c_s3_jll v0.11.5+0 ⌅ [1282aa60] + aws_c_sdkutils_jll v0.2.4+1 ⌅ [b2a88e68] + aws_checksums_jll v0.2.10+0 [c4b69c83] + dlfcn_win32_jll v1.4.2+0 [477f73a3] + libaec_jll v1.1.7+0 [574b78ca] + libcint_jll v6.1.2+1 ⌅ [9aeb927a] + mpif_jll v0.1.7+0 [1317d2d5] + oneTBB_jll v2022.3.0+0 [cddc5d3d] + s2n_tls_jll v1.7.8+0 [0dad84c5] + ArgTools v1.2.0 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.13.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.14.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.14.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.13.0 [9e88b42a] + Serialization v1.11.0 [f489334b] + StyledStrings v1.13.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.5.7+0 [deac9b47] + LibCURL_jll v8.21.0+0 [e37daf67] + LibGit2_jll v1.9.7+0 [29816b5a] + LibSSH2_jll v1.11.104+0 [14a3606d] + MozillaCACerts_jll v2026.8.13 [4536629a] + OpenBLAS_jll v0.3.34+0 [458c3c95] + OpenSSL_jll v3.5.8+0 [efcefdf7] + PCRE2_jll v10.48.0+0 [83775a58] + Zlib_jll v1.3.2+0 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.70.0+0 [3f19e933] + p7zip_jll v17.8.2+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Installation completed after 11.38s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project... 3.7 s ✓ KrylovKit 2.3 s ✓ TypeParameterAccessors 5.5 s ✓ Buffers ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ To enable or disable precompilation, you can use the following script: │ │ ```julia │ using TensorOperations, Preferences │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ ``` │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. 3.7 s ✓ TensorOperations 1.7 s ✓ libcint_jll 7.1 s ✓ Transducers → TransducersBlockArraysExt 4.3 s ✓ MKL 1.7 s ✓ KrylovKit → KrylovKitChainRulesCoreExt 1.0 s ✓ TypeParameterAccessors → TypeParameterAccessorsStridedViewsExt 1.6 s ✓ TypeParameterAccessors → TypeParameterAccessorsFillArraysExt 1.8 s ✓ TensorOperations → TensorOperationsChainRulesCoreExt 623.0 s ✓ ElemCo 10.7 s ✓ NDTensors ━━━━━━━━━━━━━━━ ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.16.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.3128 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-h6otu1Vh Scratch directory: /tmp Date: 2026-09-06 22:10:23 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │ ╰──────────────────────────────╯ 28.7 s ✓ ElemCo → AtomsBaseExt 6.0 s ✓ NDTensors → NDTensorsHDF5Ext 15.8 s ✓ ITensors 10.8 s ✓ ITensors → ITensorsTensorOperationsExt 10.5 s ✓ ITensors → ITensorsHDF5Ext 9.6 s ✓ ITensors → ITensorsVectorInterfaceExt 14.8 s ✓ ITensorMPS 11.0 s ✓ ITensorMPS → ITensorMPSChainRulesCoreExt 10.9 s ✓ ITensorMPS → ITensorMPSHDF5Ext ━━━━━━━━━━━━━━━ ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.16.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.3128 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-h6otu1Vh Scratch directory: /tmp Date: 2026-09-06 22:12:20 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │ ╰──────────────────────────────╯ 32.2 s ✓ ElemCo → DmrgExt 23 dependencies successfully precompiled in 819 seconds. 165 already precompiled. 3 dependencies had output during precompilation: ┌ TensorOperations │ ┌ Info: TensorOperations can optionally be instructed to precompile several functions, which can be used to reduce the time to first execution (TTFX). │ │ This is disabled by default as this can take a while on some machines, and is only relevant for contraction-heavy workloads. │ │ │ │ To enable or disable precompilation, you can use the following script: │ │ │ │ ```julia │ │ using TensorOperations, Preferences │ │ set_preferences!(TensorOperations, "precompile_workload" => true; force=true) │ │ ``` │ │ │ └ This will create a `LocalPreferences.toml` file next to your current `Project.toml` file to store this setting in a persistent way. └ ┌ ElemCo → DmrgExt │ ━━━━━━━━━━━━━━━ │ ElemCo.jl │ ━━━━━━━━━━━━━━━ │ Version: 0.16.0 │ Git hash: unknown │ Website: elem.co.il │ Julia version: 1.14.0-DEV.3128 │ BLAS threads: 1 │ OpenMP threads: 1 │ Hostname: ElemCo-primary-h6otu1Vh │ Scratch directory: /tmp │ Date: 2026-09-06 22:12:20 │ ╭──────────────────────────────╮ │ │ ╭─────────────╮ ├─╮ │ │ Electron Correlation methods │ │ │ │ ╰─────────────╯ │ │ │ ╰─┬────────────────────────────╯ │ │ ╰──────────────────────────────╯ └ ┌ ElemCo → AtomsBaseExt │ ━━━━━━━━━━━━━━━ │ ElemCo.jl │ ━━━━━━━━━━━━━━━ │ Version: 0.16.0 │ Git hash: unknown │ Website: elem.co.il │ Julia version: 1.14.0-DEV.3128 │ BLAS threads: 1 │ OpenMP threads: 1 │ Hostname: ElemCo-primary-h6otu1Vh │ Scratch directory: /tmp │ Date: 2026-09-06 22:10:23 │ ╭──────────────────────────────╮ │ │ ╭─────────────╮ ├─╮ │ │ Electron Correlation methods │ │ │ │ ╰─────────────╯ │ │ │ ╰─┬────────────────────────────╯ │ │ ╰──────────────────────────────╯ └ Precompilation completed after 835.9s ################################################################################ # Testing # Testing ElemCo Status `/tmp/jl_X9lkuu/Project.toml` [a963bdd2] AtomsBase v0.5.3 [d9ae4b7f] Buffers v0.2.2 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.16.0 [f67ccb44] HDF5 v0.17.3 ⌅ [0d1a4710] ITensorMPS v0.3.45 [9136182c] ITensors v0.9.30 [33e6dc65] MKL v0.9.1 [15e1cf62] NPZ v0.4.3 [aea7be01] PrecompileTools v1.3.4 [21216c6a] Preferences v1.5.2 [817f1d60] ReTestItems v1.35.2 [90137ffa] StaticArrays v1.9.20 ⌅ [4db3bf67] StridedViews v0.4.6 ⌃ [6aa20fa7] TensorOperations v5.5.2 [f8b46487] TestItemRunner v1.3.2 [1c621080] TestItems v1.1.0 [1986cc42] Unitful v1.29.0 [a7773ee8] UnitfulAtomic v1.0.0 [72c71f33] XML v0.4.6 [ddb6d928] YAML v0.4.16 [574b78ca] libcint_jll v6.1.2+1 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.14.0 [a63ad114] Mmap v1.11.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_X9lkuu/Manifest.toml` [7d9f7c33] Accessors v0.1.45 [79e6a3ab] Adapt v4.7.0 [dce04be8] ArgCheck v2.5.0 [4c555306] ArrayLayouts v1.12.2 [a963bdd2] AtomsBase v0.5.3 [198e06fe] BangBang v0.4.9 [9718e550] Baselet v0.1.1 [c3b6d118] BitIntegers v0.3.7 [8e7c35d0] BlockArrays v1.10.0 [d9ae4b7f] Buffers v0.2.2 [d360d2e6] ChainRulesCore v1.26.1 [34da2185] Compat v4.18.1 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 [9a962f9c] DataAPI v1.16.0 [e2d170a0] DataValueInterfaces v1.0.0 [244e2a9f] DefineSingletons v0.1.2 [85a47980] Dictionaries v0.4.6 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.16.0 [da5c29d0] EllipsisNotation v1.12.0 [e2ba6199] ExprTools v0.1.11 [e189563c] ExternalDocstrings v0.1.1 [5789e2e9] FileIO v1.20.0 [1a297f60] FillArrays v1.17.0 [41a02a25] Folds v0.2.10 [d9f16b24] Functors v0.5.3 [f67ccb44] HDF5 v0.17.3 [f0d1745a] HalfIntegers v1.6.0 ⌅ [0d1a4710] ITensorMPS v0.3.45 [9136182c] ITensors v0.9.30 [313cdc1a] Indexing v1.1.1 [22cec73e] InitialValues v0.3.1 ⌅ [842dd82b] InlineStrings v1.4.6 [3587e190] InverseFunctions v0.1.17 [28f27b66] IsApprox v2.0.1 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.8.0 [0b1a1467] KrylovKit v0.10.4 [8ac3fa9e] LRUCache v1.6.2 [33e6dc65] MKL v0.9.1 [3da0fdf6] MPIPreferences v0.1.12 [1914dd2f] MacroTools v0.5.16 [128add7d] MicroCollections v0.2.0 [23ae76d9] NDTensors v0.4.28 [15e1cf62] NPZ v0.4.3 [bac558e1] OrderedCollections v2.0.1 [65ce6f38] PackageExtensionCompat v1.0.2 [7b2266bf] PeriodicTable v1.2.1 [aea7be01] PrecompileTools v1.3.4 [21216c6a] Preferences v1.5.2 [43287f4e] PtrArrays v1.4.0 [817f1d60] ReTestItems v1.35.2 [42d2dcc6] Referenceables v0.1.3 [ae029012] Requires v1.3.1 [d3ce8812] SerializedElementArrays v0.1.0 [efcf1570] Setfield v1.1.2 [699a6c99] SimpleTraits v0.9.6 [03a91e81] SplitApplyCombine v1.3.0 [171d559e] SplittablesBase v0.1.15 [90137ffa] StaticArrays v1.9.20 [1e83bf80] StaticArraysCore v1.4.4 ⌃ [5e0ebb24] Strided v2.3.6 ⌅ [4db3bf67] StridedViews v0.4.6 [69024149] StringEncodings v0.3.7 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.14.0 ⌃ [6aa20fa7] TensorOperations v5.5.2 [1e6cf692] TestEnv v1.103.7 [f8b46487] TestItemRunner v1.3.2 [1c621080] TestItems v1.1.0 [24d252fe] ThreadedScans v0.1.0 ⌅ [a759f4b9] TimerOutputs v0.5.29 [28d57a85] Transducers v0.4.85 [9d95972d] TupleTools v1.6.0 [7e5a90cf] TypeParameterAccessors v0.4.23 [1986cc42] Unitful v1.29.0 [a7773ee8] UnitfulAtomic v1.0.0 ⌅ [409d34a3] VectorInterface v0.5.0 [72c71f33] XML v0.4.6 [ddb6d928] YAML v0.4.16 [bd1ec220] Zeros v0.5.0 [a5390f91] ZipFile v0.10.1 ⌅ [0234f1f7] HDF5_jll v2.1.2+0 [e33a78d0] Hwloc_jll v2.14.0+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [856f044c] MKL_jll v2025.2.0+0 ⌅ [b5ada748] MPIABI_jll v0.1.5+0 [7cb0a576] MPICH_jll v5.0.1+0 [f1f71cc9] MPItrampoline_jll v5.5.6+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.11+0 ⌅ [02c8fc9c] XML2_jll v2.13.9+0 [a65dc6b1] Xorg_libpciaccess_jll v0.19.0+0 ⌅ [2b3700d1] aws_c_auth_jll v0.9.6+0 ⌅ [70f11efc] aws_c_cal_jll v0.9.13+0 ⌅ [73048d1d] aws_c_common_jll v0.12.6+0 ⌅ [73a04cd5] aws_c_compression_jll v0.3.2+0 ⌅ [3254fc65] aws_c_http_jll v0.10.15+0 ⌅ [13c41daa] aws_c_io_jll v0.26.3+0 ⌅ [bd1f34fb] aws_c_s3_jll v0.11.5+0 ⌅ [1282aa60] aws_c_sdkutils_jll v0.2.4+1 ⌅ [b2a88e68] aws_checksums_jll v0.2.10+0 [c4b69c83] dlfcn_win32_jll v1.4.2+0 [477f73a3] libaec_jll v1.1.7+0 [574b78ca] libcint_jll v6.1.2+1 ⌅ [9aeb927a] mpif_jll v0.1.7+0 [1317d2d5] oneTBB_jll v2022.3.0+0 [cddc5d3d] s2n_tls_jll v1.7.8+0 [0dad84c5] ArgTools v1.2.0 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.12.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.13.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v1.0.0 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.14.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.14.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.13.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.13.0 [f489334b] StyledStrings v1.13.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.5.7+0 [deac9b47] LibCURL_jll v8.21.0+0 [e37daf67] LibGit2_jll v1.9.7+0 [29816b5a] LibSSH2_jll v1.11.104+0 [14a3606d] MozillaCACerts_jll v2026.8.13 [4536629a] OpenBLAS_jll v0.3.34+0 [458c3c95] OpenSSL_jll v3.5.8+0 [efcefdf7] PCRE2_jll v10.48.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.2+0 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.70.0+0 [3f19e933] p7zip_jll v17.8.2+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... [Julia 1.14.0-DEV.3128] Using TestItemRunner fallback (ReTestItems is broken on 1.13). Running quick tests (tag :quick); single-process. ━━━━━━━━━━━━━━━ ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.16.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.3128 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-h6otu1Vh Scratch directory: /tmp Date: 2026-09-06 22:14:03 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │ ╰──────────────────────────────╯ Time for read fcidump: 0.04 Number of orbitals: 24 Occupied α orbitals:[1, 2, 16] Occupied β orbitals:[1, 12, 16] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/CH2.3B1.DZP.ROHF.FCIDUMP". Occupied α orbital energies: [-0.8435183765095452, -0.42781374209768747, -0.6019666298157079] Occupied β orbital energies: [-0.857815966418612, -0.36173784056961555, -0.5988423526425426] Time for fock matrix: 1.13 UHF energy: -38.886467446367 Time for UHF energy: 1.49 UMP2 correlation energy: -0.106363484123 UMP2 total energy: -38.992830930490 SCS-UMP2 total energy: -38.998099598054 Time for MP2: 0.04 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2D-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03850168 -0.12127635 0.00113652 1.11e-02 139.81 2 1.05209588 -0.12596075 0.00004928 1.36e-03 140.75 3 1.05947061 -0.12675910 0.00008243 1.20e-04 141.64 4 1.06167401 -0.12687303 0.00001180 1.26e-05 141.68 5 1.06239596 -0.12688838 -0.00000042 1.35e-06 141.72 6 1.06256946 -0.12689067 0.00000068 1.51e-07 141.76 7 1.06260134 -0.12689099 0.00000025 1.36e-08 141.80 8 1.06260513 -0.12689092 0.00000002 1.90e-09 141.84 9 1.06260524 -0.12689087 0.00000012 1.64e-10 142.39 10 1.06260476 -0.12689086 0.00000009 1.97e-11 142.42 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00893448 |T2|²: 0.05367028 Time for total: 159.52 2D-UCCSD singlet total energy: -38.982146332626 2D-UCCSD triplet total energy: -39.044570276087 2D-UCCSD singlet correlation energy: -0.095678886259 2D-UCCSD triplet correlation energy: -0.158102829720 Time for CC: 159.52 Time for ground state CC: 164.88 ═══════════════════════════════════════════════════════════════ ["HF", "UMP2-SS", "UMP2-OS", "UMP2-O", "SCS-UMP2", "UMP2c", "UMP2", "MP2-SS", "MP2-OS", "MP2-O", "SCS-MP2", "MP2c", "MP2", "SING2D-UCCSDc", "TRIP2D-UCCSDc", "SING2D-UCCSD", "TRIP2D-UCCSD", "Ec", "E"] Number of orbitals: 24 Occupied α orbitals:[1, 2, 16] Occupied β orbitals:[1, 12, 16] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/CH2.3B1.DZP.ROHF.FCIDUMP". Occupied α orbital energies: [-0.8435183765095452, -0.42781374209768747, -0.6019666298157079] Occupied β orbital energies: [-0.857815966418612, -0.36173784056961555, -0.5988423526425426] Time for fock matrix: 0.00 UHF energy: -38.886467446367 Time for UHF energy: 0.00 UMP2 correlation energy: -0.106363484123 UMP2 total energy: -38.992830930490 SCS-UMP2 total energy: -38.998099598054 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ FRT-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03993746 -0.16119706 0.00109901 1.08e-02 0.03 2 2.05153828 -0.15706773 -0.00253223 4.85e-02 0.07 3 2.05103167 -0.15944140 0.00227208 3.86e-02 0.11 4 2.05860754 -0.16121946 0.00413963 1.68e-03 0.13 5 2.06517034 -0.15784194 0.00060538 8.13e-05 0.16 6 2.06718623 -0.15741259 0.00012566 8.47e-06 0.19 7 2.06784847 -0.15729286 -0.00001471 8.38e-07 0.23 8 2.06794461 -0.15731044 -0.00000022 7.86e-08 0.26 9 2.06796522 -0.15731170 0.00000072 5.72e-09 0.29 10 2.06796817 -0.15731126 0.00000012 8.36e-10 0.33 11 2.06796864 -0.15731128 0.00000013 7.47e-11 0.36 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00284262 |T2|²: 1.06512602 Time for total: 0.37 FRT-UCCSD correlation energy: -0.157311279315 FRT-UCCSD total energy: -39.043778725682 SCS-FRT-UCCSD total energy: -39.082427172552 Time for CC: 0.37 Time for ground state CC: 0.37 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/CH2O.3A1.VDZ.ROHF.FCIDUMP Time for read fcidump: 0.13 Number of orbitals: 36 Occupied α orbitals:[1, 2, 3, 17, 24, 25] Occupied β orbitals:[1, 2, 3, 18, 24, 25] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/CH2O.3A1.VDZ.ROHF.FCIDUMP". Occupied α orbital energies: [-1.4839309143275496, -0.8372618772712394, -0.670420939596344, -0.6403527051489907, -0.6959825637282364, -0.45723433715191797] Occupied β orbital energies: [-1.391263191169206, -0.8683468950393067, -0.6646604972325372, -0.22056265000841105, -0.6899499042153224, -0.4524352773321697] Time for fock matrix: 0.01 UHF energy: -113.597597767332 Time for UHF energy: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2D-UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00000000 0.00000000 -0.34805543 1.22e+00 0.22 2 1.26342284 -0.39828940 -0.00506957 1.30e-01 0.39 3 1.66102820 -0.56246145 0.09912319 1.21e-01 0.55 4 2.51109918 -0.86305921 0.49380586 3.05e-01 0.77 5 1.20030088 -0.38296922 0.03686380 3.22e-02 0.89 6 1.14102290 -0.33301161 0.00789353 1.57e-02 1.02 7 1.20252143 -0.30995805 0.00125436 6.03e-03 1.16 8 1.30823040 -0.30911370 0.00035868 7.74e-04 1.30 9 1.31359819 -0.31039381 -0.00142705 4.41e-04 1.44 10 1.31084251 -0.31070017 0.00138633 4.15e-04 1.58 11 1.34848760 -0.31186446 0.00171035 2.65e-04 1.72 12 1.36328008 -0.31296008 -0.00058418 2.29e-04 1.86 13 1.41539047 -0.31385131 0.00070254 7.26e-05 2.00 14 1.45882808 -0.31420077 0.00056548 2.18e-05 2.20 15 1.48811244 -0.31406275 0.00015580 7.10e-06 2.35 16 1.48891376 -0.31397791 0.00004298 1.90e-06 2.49 17 1.49148918 -0.31397036 0.00002164 8.28e-07 2.64 18 1.49373225 -0.31396229 0.00001818 2.94e-07 2.78 19 1.49436758 -0.31396143 0.00002069 1.25e-07 2.93 20 1.49447767 -0.31396127 0.00002705 7.25e-08 3.07 21 1.49448937 -0.31396347 0.00003855 4.49e-08 3.23 22 1.49465474 -0.31396841 0.00006044 3.00e-08 3.37 23 1.49492673 -0.31397789 0.00005211 3.53e-08 3.51 24 1.49478742 -0.31397353 0.00005105 2.67e-08 3.65 25 1.49473931 -0.31396403 0.00001267 2.71e-08 3.79 26 1.49466034 -0.31395826 0.00000818 9.55e-09 3.93 27 1.49483137 -0.31395987 0.00000165 4.51e-09 4.07 28 1.49484844 -0.31395513 0.00000085 1.54e-09 4.23 29 1.49495971 -0.31395777 0.00000181 6.81e-10 4.36 30 1.49494500 -0.31395587 -0.00000093 3.00e-10 4.56 31 1.49494284 -0.31395588 -0.00000180 1.38e-10 4.96 32 1.49493728 -0.31395654 -0.00000070 1.87e-10 5.15 33 1.49492894 -0.31395577 -0.00000107 6.18e-11 5.29 34 1.49492458 -0.31395618 0.00000013 5.21e-11 5.43 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.13413808 |T2|²: 0.36078649 Time for total: 5.51 2D-UDCSD singlet total energy: -113.824157807202 2D-UDCSD triplet total energy: -113.996703579370 2D-UDCSD singlet correlation energy: -0.226560039870 2D-UDCSD triplet correlation energy: -0.399105812039 Time for CC: 5.51 Time for ground state CC: 5.65 ═══════════════════════════════════════════════════════════════ ============================================================ DF-HF: First run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.66214852 -75.66214852 2.39e+00 0.79 2 -76.00296313 -0.34081461 7.46e-02 1.41 3 -76.01916561 -0.01620248 3.70e-03 1.41 4 -76.02099630 -0.00183069 1.26e-03 1.41 5 -76.02144027 -0.00044397 2.03e-05 1.41 6 -76.02145351 -0.00001324 2.18e-06 1.42 7 -76.02145510 -0.00000159 3.10e-08 1.42 8 -76.02145512 -0.00000003 1.14e-09 1.42 9 -76.02145512 -0.00000000 4.72e-11 1.42 DF-HF dipole [D]: x= -0.000000 y= -0.000000 z= 2.103367 |μ|= 2.103367 DF-HF energy: -76.0214551243215 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_Fnd3HZ/newwf.h5 for writing ... Dumping orbitals ... ============================================================ DF-HF: Restart run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Loading starting orbitals from /tmp/jl_Fnd3HZ/newwf.h5 ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -76.02145512 -76.02145512 4.72e-11 0.00 2 -76.02145512 -0.00000000 5.35e-12 0.00 DF-HF dipole [D]: x= -0.000000 y= -0.000000 z= 2.103387 |μ|= 2.103387 DF-HF energy: -76.02145512435173 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_Fnd3HZ/newwf.h5 for writing ... Dumping orbitals ... DF-HF energy (first): -76.0214551243215 DF-HF energy (restart): -76.02145512435173 Difference: 3.022648797923466e-11 ============================================================ DF-UHF: First run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.38846529 -75.38846529 2.17e+00 0.00 2 -75.75845070 -0.36998541 4.98e-01 0.03 3 -75.83681717 -0.07836647 2.64e-02 0.03 4 -75.85074639 -0.01392923 5.56e-03 0.03 5 -75.85225745 -0.00151106 2.11e-04 0.05 6 -75.85238580 -0.00012835 2.91e-05 0.05 7 -75.85240638 -0.00002058 4.50e-06 0.05 8 -75.85240936 -0.00000297 6.62e-07 0.08 9 -75.85240973 -0.00000037 5.63e-08 0.09 10 -75.85240976 -0.00000003 1.87e-09 0.10 11 -75.85240976 -0.00000000 1.75e-10 0.10 12 -75.85240976 -0.00000000 9.13e-12 0.12 DF-UHF dipole [D]: x= -0.000000 y= -0.000000 z= -0.951802 |μ|= 0.951802 DF-UHF energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_zaN2HF/newwf.h5 for writing ... Dumping orbitals ... ============================================================ DF-UHF: Restart run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Loading starting orbitals from /tmp/jl_zaN2HF/newwf.h5 ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -75.85240976 -75.85240976 9.13e-12 0.00 2 -75.85240976 -0.00000000 2.36e-12 0.21 DF-UHF dipole [D]: x= 0.000000 y= -0.000000 z= -0.951799 |μ|= 0.951799 DF-UHF energy: -75.8524097614522 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_zaN2HF/newwf.h5 for writing ... Dumping orbitals ... DF-UHF energy (first): -75.8524097614493 DF-UHF energy (restart): -75.8524097614522 Difference: 2.8990143619012088e-12 ============================================================ DCSD: First run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.66214852 -75.66214852 2.39e+00 0.00 2 -76.00296313 -0.34081461 7.46e-02 0.00 3 -76.01916561 -0.01620248 3.70e-03 0.00 4 -76.02099630 -0.00183069 1.26e-03 0.01 5 -76.02144027 -0.00044397 2.03e-05 0.01 6 -76.02145351 -0.00001324 2.18e-06 0.01 7 -76.02145510 -0.00000159 3.10e-08 0.01 8 -76.02145512 -0.00000003 1.14e-09 0.01 9 -76.02145512 -0.00000000 4.72e-11 0.01 DF-HF dipole [D]: x= -0.000000 y= -0.000000 z= 2.103367 |μ|= 2.103367 DF-HF energy: -76.0214551243215 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_05sFpl/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -76.02145512432136 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied orbital energies: [-1.3165585198001888, -0.6762066850428616, -0.5597326102914115, -0.4905821062667082] Time for fock matrix: 0.00 HF energy: -76.021455124321 Time for HF energy: 0.00 MP2 correlation energy: -0.204723037326 MP2 total energy: -76.226178161647 SCS-MP2 total energy: -76.222519355850 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248519 -0.21409703 0.00043534 1.50e-02 4.49 2 1.05783277 -0.21848335 0.00020430 1.55e-03 4.52 3 1.06195415 -0.21911034 0.00005615 9.69e-05 4.54 4 1.06308152 -0.21914957 0.00001039 6.08e-06 4.57 5 1.06331094 -0.21915089 0.00000385 5.42e-07 4.63 6 1.06335544 -0.21915056 0.00000048 7.68e-08 4.66 7 1.06337186 -0.21915037 0.00000031 6.88e-09 4.68 8 1.06337609 -0.21915027 0.00000015 4.06e-10 4.72 9 1.06337692 -0.21915025 0.00000006 2.34e-11 4.77 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_05sFpl/newwf.h5 ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_05sFpl/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00078471 |T2|²: 0.06259221 Time for total: 50.52 DCSD correlation energy: -0.219150248890 DCSD total energy: -76.240605373212 SCS-DCSD total energy: -76.256225666688 Time for CC: 50.53 Time for ground state CC: 62.98 ═══════════════════════════════════════════════════════════════ ============================================================ DCSD: Restart run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.66214852 -75.66214852 2.39e+00 0.00 2 -76.00296313 -0.34081461 7.46e-02 0.01 3 -76.01916561 -0.01620248 3.70e-03 0.01 4 -76.02099630 -0.00183069 1.26e-03 0.02 5 -76.02144027 -0.00044397 2.03e-05 0.02 6 -76.02145351 -0.00001324 2.18e-06 0.04 7 -76.02145510 -0.00000159 3.10e-08 0.04 8 -76.02145512 -0.00000003 1.14e-09 0.05 9 -76.02145512 -0.00000000 4.72e-11 0.06 DF-HF dipole [D]: x= -0.000000 y= -0.000000 z= 2.103367 |μ|= 2.103367 DF-HF energy: -76.0214551243215 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_05sFpl/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -76.02145512432136 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied orbital energies: [-1.3165585198001888, -0.6762066850428616, -0.5597326102914115, -0.4905821062667082] Time for fock matrix: 0.01 HF energy: -76.021455124321 Time for HF energy: 0.01 MP2 correlation energy: -0.204723037326 MP2 total energy: -76.226178161647 SCS-MP2 total energy: -76.222519355850 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248519 -0.21409703 0.00043534 1.50e-02 0.09 2 1.05783277 -0.21848335 0.00020430 1.55e-03 0.12 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.15 4 1.06308152 -0.21914957 0.00001039 6.08e-06 0.17 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.19 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.22 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.29 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.38 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.45 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_05sFpl/newwf.h5 ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_05sFpl/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00078471 |T2|²: 0.06259221 Time for total: 0.48 DCSD correlation energy: -0.219150248890 DCSD total energy: -76.240605373212 SCS-DCSD total energy: -76.256225666688 Time for CC: 0.48 Time for ground state CC: 0.58 ═══════════════════════════════════════════════════════════════ DCSD energy (first): -76.24060537321164 DCSD energy (restart): -76.24060537321164 Difference: 0.0 ============================================================ DCD: First run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.66214852 -75.66214852 2.39e+00 0.00 2 -76.00296313 -0.34081461 7.46e-02 0.01 3 -76.01916561 -0.01620248 3.70e-03 0.01 4 -76.02099630 -0.00183069 1.26e-03 0.02 5 -76.02144027 -0.00044397 2.03e-05 0.02 6 -76.02145351 -0.00001324 2.18e-06 0.03 7 -76.02145510 -0.00000159 3.10e-08 0.04 8 -76.02145512 -0.00000003 1.14e-09 0.05 9 -76.02145512 -0.00000000 4.72e-11 0.05 DF-HF dipole [D]: x= -0.000000 y= -0.000000 z= 2.103367 |μ|= 2.103367 DF-HF energy: -76.0214551243215 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_hf2ukH/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -76.02145512432136 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied orbital energies: [-1.3165585198001888, -0.6762066850428616, -0.5597326102914115, -0.4905821062667082] Time for fock matrix: 0.00 HF energy: -76.021455124321 Time for HF energy: 0.00 MP2 correlation energy: -0.204723037326 MP2 total energy: -76.226178161647 SCS-MP2 total energy: -76.222519355850 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248519 -0.21409698 0.00042881 1.31e-02 0.01 2 1.05750573 -0.21767611 0.00005370 1.30e-03 0.01 3 1.06074926 -0.21815540 0.00001513 5.94e-05 0.02 4 1.06145051 -0.21817915 0.00000292 2.35e-06 0.03 5 1.06153978 -0.21817922 0.00000053 1.31e-07 0.04 6 1.06154954 -0.21817908 -0.00000015 6.73e-09 0.05 7 1.06155031 -0.21817910 -0.00000001 3.12e-10 0.06 8 1.06155020 -0.21817910 0.00000002 1.86e-11 0.07 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_hf2ukH/newwf.h5 ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_hf2ukH/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06155020 Time for total: 0.09 DCD correlation energy: -0.218179099985 DCD total energy: -76.239634224307 Time for CC: 0.09 Time for ground state CC: 0.14 ═══════════════════════════════════════════════════════════════ ============================================================ DCD: Restart run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Loading starting orbitals from /tmp/jl_hf2ukH/newwf.h5 ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -76.02145512 -76.02145512 4.72e-11 0.00 2 -76.02145512 -0.00000000 5.35e-12 0.00 DF-HF dipole [D]: x= -0.000000 y= -0.000000 z= 2.103387 |μ|= 2.103387 DF-HF energy: -76.02145512435173 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_hf2ukH/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -76.02145512435173 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied orbital energies: [-1.3165568555606084, -0.6762058312335277, -0.5597307815166216, -0.4905797863855543] Time for fock matrix: 0.00 HF energy: -76.021455124352 Time for HF energy: 0.00 MP2 correlation energy: -0.204723100525 MP2 total energy: -76.226178224876 SCS-MP2 total energy: -76.222519398133 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248518 -0.21409701 0.00042881 1.31e-02 0.01 2 1.05750570 -0.21767614 0.00005371 1.30e-03 0.02 3 1.06074922 -0.21815543 0.00001513 5.94e-05 0.02 4 1.06145047 -0.21817917 0.00000292 2.35e-06 0.03 5 1.06153974 -0.21817924 0.00000053 1.31e-07 0.09 6 1.06154950 -0.21817910 -0.00000015 6.73e-09 0.11 7 1.06155027 -0.21817913 -0.00000001 3.12e-10 0.12 8 1.06155016 -0.21817913 0.00000002 1.86e-11 0.14 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_hf2ukH/newwf.h5 ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_hf2ukH/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06155016 Time for total: 0.16 DCD correlation energy: -0.218179126487 DCD total energy: -76.239634250838 Time for CC: 0.16 Time for ground state CC: 0.30 ═══════════════════════════════════════════════════════════════ DCD energy (first): -76.23963422430661 DCD energy (restart): -76.23963425083826 Difference: 2.6531651542427426e-8 ============================================================ UDCSD: First run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.38846529 -75.38846529 2.17e+00 0.00 2 -75.75845070 -0.36998541 4.98e-01 0.00 3 -75.83681717 -0.07836647 2.64e-02 0.01 4 -75.85074639 -0.01392923 5.56e-03 0.01 5 -75.85225745 -0.00151106 2.11e-04 0.01 6 -75.85238580 -0.00012835 2.91e-05 0.01 7 -75.85240638 -0.00002058 4.50e-06 0.02 8 -75.85240936 -0.00000297 6.62e-07 0.02 9 -75.85240973 -0.00000037 5.63e-08 0.02 10 -75.85240976 -0.00000003 1.87e-09 0.03 11 -75.85240976 -0.00000000 1.75e-10 0.03 12 -75.85240976 -0.00000000 9.13e-12 0.03 DF-UHF dipole [D]: x= -0.000000 y= -0.000000 z= -0.951802 |μ|= 0.951802 DF-UHF energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied α orbital energies: [-1.0201869400633747, -0.351987298063961, -0.268049848528407, -0.1811206397413689, 0.15922899030641086] Occupied β orbital energies: [-0.9777508720337162, -0.34850746317334996, -0.23964673127798067, -0.16654500495460178] Time for fock matrix: 0.00 UHF energy: -75.852409761449 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581127689 UMP2 total energy: -76.067990889138 SCS-UMP2 total energy: -76.060886801278 Time for MP2: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05706084 -0.22397204 0.00042195 1.50e-02 0.31 2 1.06251734 -0.22853116 0.00034107 1.45e-03 0.37 3 1.06717241 -0.22920248 0.00009326 1.12e-04 0.42 4 1.06877827 -0.22927388 0.00003190 1.26e-05 0.46 5 1.06929548 -0.22928516 0.00001209 1.96e-06 0.60 6 1.06948813 -0.22928677 0.00000077 2.47e-07 0.67 7 1.06956038 -0.22928669 0.00000017 1.68e-08 0.74 8 1.06957026 -0.22928661 0.00000013 2.04e-09 0.86 9 1.06957147 -0.22928658 0.00000013 3.65e-10 0.97 10 1.06957136 -0.22928657 0.00000001 3.84e-11 1.06 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_MTLvP9/newwf.h5 ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_MTLvP9/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00120694 |T2|²: 0.06836442 Time for total: 1.08 UDCSD correlation energy: -0.229286569101 UDCSD total energy: -76.081696330550 SCS-UDCSD total energy: -76.099454847042 Time for CC: 1.08 Time for ground state CC: 11.32 ═══════════════════════════════════════════════════════════════ ============================================================ UDCSD: Restart run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.38846529 -75.38846529 2.17e+00 0.00 2 -75.75845070 -0.36998541 4.98e-01 0.01 3 -75.83681717 -0.07836647 2.64e-02 0.01 4 -75.85074639 -0.01392923 5.56e-03 0.02 5 -75.85225745 -0.00151106 2.11e-04 0.02 6 -75.85238580 -0.00012835 2.91e-05 0.03 7 -75.85240638 -0.00002058 4.50e-06 0.04 8 -75.85240936 -0.00000297 6.62e-07 0.04 9 -75.85240973 -0.00000037 5.63e-08 0.05 10 -75.85240976 -0.00000003 1.87e-09 0.05 11 -75.85240976 -0.00000000 1.75e-10 0.06 12 -75.85240976 -0.00000000 9.13e-12 0.06 DF-UHF dipole [D]: x= -0.000000 y= -0.000000 z= -0.951802 |μ|= 0.951802 DF-UHF energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied α orbital energies: [-1.0201869400633747, -0.351987298063961, -0.268049848528407, -0.1811206397413689, 0.15922899030641086] Occupied β orbital energies: [-0.9777508720337162, -0.34850746317334996, -0.23964673127798067, -0.16654500495460178] Time for fock matrix: 0.00 UHF energy: -75.852409761449 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581127689 UMP2 total energy: -76.067990889138 SCS-UMP2 total energy: -76.060886801278 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06957155 -0.22928656 0.00000000 2.08e-12 0.06 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00120706 |T2|²: 0.06836450 Time for total: 2.85 UDCSD correlation energy: -0.229286562674 UDCSD total energy: -76.081696324123 SCS-UDCSD total energy: -76.099454838092 Time for CC: 2.85 Time for ground state CC: 3.55 ═══════════════════════════════════════════════════════════════ UDCSD energy (first): -76.08169633055044 UDCSD energy (restart): -76.0816963241231 Difference: 6.427342214010423e-9 ============================================================ UDCD: First run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.38846529 -75.38846529 2.17e+00 0.00 2 -75.75845070 -0.36998541 4.98e-01 0.00 3 -75.83681717 -0.07836647 2.64e-02 0.01 4 -75.85074639 -0.01392923 5.56e-03 0.01 5 -75.85225745 -0.00151106 2.11e-04 0.01 6 -75.85238580 -0.00012835 2.91e-05 0.01 7 -75.85240638 -0.00002058 4.50e-06 0.02 8 -75.85240936 -0.00000297 6.62e-07 0.02 9 -75.85240973 -0.00000037 5.63e-08 0.03 10 -75.85240976 -0.00000003 1.87e-09 0.04 11 -75.85240976 -0.00000000 1.75e-10 0.04 12 -75.85240976 -0.00000000 9.13e-12 0.04 DF-UHF dipole [D]: x= -0.000000 y= -0.000000 z= -0.951802 |μ|= 0.951802 DF-UHF energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_YCVkTa/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.8524097614493 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied α orbital energies: [-1.0201869400633747, -0.351987298063961, -0.268049848528407, -0.1811206397413689, 0.15922899030641086] Occupied β orbital energies: [-0.9777508720337162, -0.34850746317334996, -0.23964673127798067, -0.16654500495460178] Time for fock matrix: 0.00 UHF energy: -75.852409761449 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581127689 UMP2 total energy: -76.067990889138 SCS-UMP2 total energy: -76.060886801278 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05706084 -0.22397203 0.00042175 1.29e-02 0.03 2 1.06210092 -0.22755837 0.00015370 1.17e-03 0.09 3 1.06570614 -0.22803075 0.00002217 6.25e-05 0.14 4 1.06671642 -0.22806853 0.00001775 4.55e-06 0.18 5 1.06693333 -0.22807168 0.00000670 5.41e-07 0.22 6 1.06700750 -0.22807196 0.00000013 5.66e-08 0.26 7 1.06703408 -0.22807195 0.00000005 2.48e-09 0.30 8 1.06703698 -0.22807194 0.00000007 1.27e-10 0.35 9 1.06703727 -0.22807194 0.00000003 5.42e-12 0.39 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_YCVkTa/newwf.h5 ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_YCVkTa/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06703727 Time for total: 0.41 UDCD correlation energy: -0.228071941776 UDCD total energy: -76.080481703225 Time for CC: 0.41 Time for ground state CC: 0.51 ═══════════════════════════════════════════════════════════════ ============================================================ UDCD: Restart run ============================================================ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Loading starting orbitals from /tmp/jl_YCVkTa/newwf.h5 ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -75.85240976 -75.85240976 9.13e-12 0.00 2 -75.85240976 -0.00000000 2.36e-12 0.00 DF-UHF dipole [D]: x= 0.000000 y= -0.000000 z= -0.951799 |μ|= 0.951799 DF-UHF energy: -75.8524097614522 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.85240976145214 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: density-fitted MO, generated for this run. Occupied α orbital energies: [-1.0201862278878944, -0.35198689684150114, -0.26804921117545333, -0.18111975523096024, 0.15922908395123792] Occupied β orbital energies: [-0.9777501854473897, -0.34850698746624426, -0.23964589954747917, -0.16654434348220104] Time for fock matrix: 0.00 UHF energy: -75.852409761452 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581146143 UMP2 total energy: -76.067990907595 SCS-UMP2 total energy: -76.060886813999 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06703731 -0.22807196 0.00000001 6.93e-13 0.03 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.06703731 Time for total: 0.04 UDCD correlation energy: -0.228071955009 UDCD total energy: -76.080481716461 Time for CC: 0.05 Time for ground state CC: 0.14 ═══════════════════════════════════════════════════════════════ UDCD energy (first): -76.0804817032253 UDCD energy (restart): -76.08048171646149 Difference: 1.3236189033705159e-8 ============================================================ CCSD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.01 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.02 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.03 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.04 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.05 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.06 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.11 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.12 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.13 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.14 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.14 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.16 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.17 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.18 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Uxa4uu/newwf.h5 ... Opening dump file /tmp/jl_Uxa4uu/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 0.18 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.18 Time for ground state CC: 0.18 ═══════════════════════════════════════════════════════════════ ============================================================ CCSD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Fetching restricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.32571523 -0.31149687 -0.00000032 4.56e-12 0.01 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Uxa4uu/newwf.h5 ... Opening dump file /tmp/jl_Uxa4uu/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.01608045 |T2|²: 0.30963478 Time for total: 0.38 CCSD correlation energy: -0.311496870303 CCSD total energy: -75.957261463623 SCS-CCSD total energy: -76.036536198826 Time for CC: 0.38 Time for ground state CC: 0.38 ═══════════════════════════════════════════════════════════════ CCSD (FCIDUMP-only) energy (first): -75.95726142365892 CCSD (FCIDUMP-only) energy (restart): -75.95726146362279 Difference: 3.996386510607408e-8 ============================================================ DCD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.28992551 0.00146425 3.62e-02 0.01 2 1.18538797 -0.30749243 0.00538023 6.11e-03 0.01 3 1.23156746 -0.31370580 0.00117675 1.62e-03 0.02 4 1.28028497 -0.31538016 0.00065654 2.05e-04 0.03 5 1.29573544 -0.31535311 0.00032292 5.61e-05 0.03 6 1.29976561 -0.31538679 0.00002839 2.54e-05 0.04 7 1.30373923 -0.31540644 0.00000311 3.95e-06 0.05 8 1.30494940 -0.31540620 -0.00000127 2.43e-07 0.06 9 1.30507640 -0.31540575 0.00000149 2.23e-08 0.07 10 1.30505324 -0.31540666 0.00000207 1.65e-09 0.08 11 1.30505189 -0.31540674 0.00000152 2.93e-10 0.09 12 1.30505421 -0.31540667 0.00000089 4.22e-11 0.09 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_F05efH/newwf.h5 ... Opening dump file /tmp/jl_F05efH/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.30505421 Time for total: 0.10 DCD correlation energy: -0.315406673886 DCD total energy: -75.961171267205 Time for CC: 0.10 Time for ground state CC: 0.10 ═══════════════════════════════════════════════════════════════ ============================================================ DCD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Fetching restricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.30505718 -0.31540657 0.00000059 7.62e-12 0.01 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_F05efH/newwf.h5 ... Opening dump file /tmp/jl_F05efH/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.30505718 Time for total: 0.01 DCD correlation energy: -0.315406568338 DCD total energy: -75.961171161657 Time for CC: 0.01 Time for ground state CC: 0.02 ═══════════════════════════════════════════════════════════════ DCD (FCIDUMP-only) energy (first): -75.96117126720512 DCD (FCIDUMP-only) energy (restart): -75.9611711616571 Difference: 1.0554801121998025e-7 ============================================================ UDCD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.04 UHF energy: -75.652830423641 Time for UHF energy: 0.04 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.13338436 -0.27253888 0.00184745 2.85e-02 0.03 2 1.15893706 -0.28697785 0.00470470 4.28e-03 0.07 3 1.19888351 -0.29141564 0.00103583 1.10e-03 0.11 4 1.24030617 -0.29243205 0.00058251 1.18e-04 0.15 5 1.25324183 -0.29233553 0.00024261 2.27e-05 0.20 6 1.25624135 -0.29232306 0.00005937 9.73e-06 0.24 7 1.25840681 -0.29231888 0.00001267 2.67e-06 0.28 8 1.25946500 -0.29231927 0.00000472 4.20e-07 0.32 9 1.25971845 -0.29231896 0.00000621 9.38e-08 0.36 10 1.25977558 -0.29231938 0.00000628 1.55e-08 0.40 11 1.25978183 -0.29231927 0.00000234 3.86e-09 0.45 12 1.25981150 -0.29231826 -0.00000025 3.92e-10 0.50 13 1.25982212 -0.29231789 -0.00000059 6.41e-11 0.55 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Dj5RU7/newwf.h5 ... Opening dump file /tmp/jl_Dj5RU7/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.25982212 Time for total: 0.56 UDCD correlation energy: -0.292317891033 UDCD total energy: -75.945148314675 Time for CC: 0.56 Time for ground state CC: 0.59 ═══════════════════════════════════════════════════════════════ ============================================================ UDCD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.00 UHF energy: -75.652830423641 Time for UHF energy: 0.00 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.25982089 -0.29231789 -0.00000039 1.71e-11 0.05 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Dj5RU7/newwf.h5 ... Opening dump file /tmp/jl_Dj5RU7/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.25982089 Time for total: 0.06 UDCD correlation energy: -0.292317886100 UDCD total energy: -75.945148309742 Time for CC: 0.06 Time for ground state CC: 0.07 ═══════════════════════════════════════════════════════════════ UDCD (FCIDUMP-only) energy (first): -75.94514831467465 UDCD (FCIDUMP-only) energy (restart): -75.94514830974158 Difference: 4.933070840706932e-9 ============================================================ UDCSD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.00 UHF energy: -75.652830423641 Time for UHF energy: 0.00 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.24382907 -0.27353585 -0.02074397 8.50e-02 0.04 2 1.19843002 -0.31840843 0.00706085 7.55e-03 0.09 3 1.24060545 -0.32075535 0.00191778 1.72e-03 0.18 4 1.27138684 -0.32227211 0.00085254 3.27e-04 0.21 5 1.28685202 -0.32236589 0.00039387 8.99e-05 0.24 6 1.29261809 -0.32251360 0.00027780 3.58e-05 0.28 7 1.29646222 -0.32260317 0.00009646 1.71e-05 0.32 8 1.30116406 -0.32263126 0.00005876 5.72e-06 0.57 9 1.30434213 -0.32261466 -0.00000445 8.80e-07 0.60 10 1.30563480 -0.32259727 0.00000641 2.10e-07 0.65 11 1.30578016 -0.32260039 0.00000233 4.34e-08 0.68 12 1.30580597 -0.32260065 0.00000176 1.00e-08 0.71 13 1.30583232 -0.32260140 0.00000075 2.53e-09 0.75 14 1.30583901 -0.32260137 0.00000004 7.88e-10 0.80 15 1.30583692 -0.32260146 0.00000003 1.05e-10 0.84 16 1.30583494 -0.32260153 0.00000005 2.91e-11 0.88 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_YW7Fnv/newwf.h5 ... Opening dump file /tmp/jl_YW7Fnv/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.07090054 |T2|²: 0.23493440 Time for total: 0.88 UDCSD correlation energy: -0.322601525824 UDCSD total energy: -75.975431949466 SCS-UDCSD total energy: -75.993984444992 Time for CC: 0.88 Time for ground state CC: 0.89 ═══════════════════════════════════════════════════════════════ ============================================================ UDCSD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Integrals: MO fcidump from "/home/pkgeval/.julia/packages/ElemCo/wCghW/test/files/H2O.FCIDUMP". Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.00 UHF energy: -75.652830423641 Time for UHF energy: 0.00 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.30583436 -0.32260158 0.00000012 4.52e-12 0.07 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_YW7Fnv/newwf.h5 ... Opening dump file /tmp/jl_YW7Fnv/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.07089938 |T2|²: 0.23493498 Time for total: 0.08 UDCSD correlation energy: -0.322601578481 UDCSD total energy: -75.975432002122 SCS-UDCSD total energy: -75.993984520950 Time for CC: 0.08 Time for ground state CC: 0.09 ═══════════════════════════════════════════════════════════════ UDCSD (FCIDUMP-only) energy (first): -75.9754319494657 UDCSD (FCIDUMP-only) energy (restart): -75.97543200212195 Difference: 5.2656247362392605e-8 Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 5.37 Transform AO integrals to MO basis... Transform AO integrals to MO basis... Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.09 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.01 3 -74.96389670 -0.01578606 4.05e-04 0.02 4 -74.96482167 -0.00092497 1.16e-05 0.02 5 -74.96485868 -0.00003700 1.71e-07 0.02 6 -74.96485912 -0.00000044 8.33e-10 0.03 7 -74.96485912 -0.00000000 3.34e-14 0.03 Opening dump file wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.27 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.01 4 -74.96482167 -0.00092497 1.16e-05 0.01 5 -74.96485868 -0.00003700 1.71e-07 0.02 6 -74.96485912 -0.00000044 8.33e-10 0.03 7 -74.96485912 -0.00000000 3.34e-14 0.03 Opening dump file wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.03 3 -74.96389670 -0.01578606 4.05e-04 0.03 4 -74.96482167 -0.00092497 1.16e-05 0.03 5 -74.96485868 -0.00003700 1.71e-07 0.03 6 -74.96485912 -0.00000044 8.33e-10 0.04 7 -74.96485912 -0.00000000 3.34e-14 0.07 Opening dump file wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.17 Dummy atoms set to: ["O"] Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.34 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 9.72e-01 0.00 2 -74.94811064 -0.25086348 2.07e-02 0.00 3 -74.96389670 -0.01578606 8.11e-04 0.00 4 -74.96482167 -0.00092497 2.32e-05 0.00 5 -74.96485868 -0.00003700 3.41e-07 0.00 6 -74.96485912 -0.00000044 1.67e-09 0.01 7 -74.96485912 -0.00000000 6.68e-14 0.01 Opening dump file wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.96485912107633 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.56 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -74.42509990 -74.42509990 1.16e+00 0.00 2 -74.65292239 -0.22782249 1.78e-02 0.00 3 -74.66558524 -0.01266285 7.17e-04 0.00 4 -74.66620366 -0.00061842 4.97e-05 0.01 5 -74.66626145 -0.00005779 1.61e-05 0.01 6 -74.66628772 -0.00002627 6.62e-07 0.01 7 -74.66628864 -0.00000092 5.40e-10 0.02 8 -74.66628864 -0.00000000 3.66e-11 0.02 Opening dump file wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.66628864482688 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 9.72e-01 0.00 2 -74.94811064 -0.25086348 2.07e-02 0.00 3 -74.96389670 -0.01578606 8.11e-04 0.01 4 -74.96482167 -0.00092497 2.32e-05 0.01 5 -74.96485868 -0.00003700 3.41e-07 0.01 6 -74.96485912 -0.00000044 1.67e-09 0.01 7 -74.96485912 -0.00000000 6.68e-14 0.01 Opening dump file /tmp/elemcojlscr/jl_Wk7s3b/wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.96485912107633 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.964859121076 UMP2 correlation energy: -0.039143321367 UMP2 total energy: -75.004002442444 SCS-UMP2 total energy: -75.009821589159 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 8.16 2 1.02439225 -0.05409266 -0.00054224 1.48e-03 8.16 3 1.03135063 -0.05502884 0.00002057 4.44e-05 8.17 4 1.03217316 -0.05506179 -0.00000878 2.11e-06 8.18 5 1.03233423 -0.05506324 0.00000363 3.87e-08 8.18 6 1.03232926 -0.05506323 -0.00000142 1.73e-09 8.19 7 1.03233689 -0.05506313 -0.00000002 1.50e-10 8.20 8 1.03233485 -0.05506316 0.00000001 5.59e-12 8.20 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182926 Time for total: 8.20 UCCSD correlation energy: -0.055063159235 UCCSD total energy: -75.019922280311 SCS-UCCSD total energy: -75.034520706811 Time for CC: 8.20 Time for ground state CC: 39.80 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.00 4 -74.96482167 -0.00092497 1.16e-05 0.00 5 -74.96485868 -0.00003700 1.71e-07 0.00 6 -74.96485912 -0.00000044 8.33e-10 0.00 7 -74.96485912 -0.00000000 3.34e-14 0.00 Opening dump file /tmp/elemcojlscr/jl_aFXFeI/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.964859121076 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 11.15 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 11.16 3 1.03144082 -0.05503016 0.00002070 4.17e-05 11.16 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 11.17 5 1.03233628 -0.05506324 0.00000353 3.75e-08 11.17 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 11.18 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 11.19 8 1.03233488 -0.05506316 0.00000000 5.19e-12 11.19 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 11.19 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 11.19 Time for ground state CC: 18.61 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -74.42509990 -74.42509990 1.16e+00 0.00 2 -74.65292239 -0.22782249 1.78e-02 0.00 3 -74.66558524 -0.01266285 7.17e-04 0.00 4 -74.66620366 -0.00061842 4.97e-05 0.00 5 -74.66626145 -0.00005779 1.61e-05 0.00 6 -74.66628772 -0.00002627 6.62e-07 0.00 7 -74.66628864 -0.00000092 5.40e-10 0.01 8 -74.66628864 -0.00000000 3.66e-11 0.01 Opening dump file /tmp/elemcojlscr/jl_A5VBnP/wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.66628864482688 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.666288644827 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01108330 -0.03775065 0.00056969 6.99e-03 0.01 2 1.01753537 -0.04137307 -0.00046680 1.42e-03 0.02 3 1.02328749 -0.04234934 0.00000116 1.15e-04 0.03 4 1.02444690 -0.04246419 -0.00002482 1.96e-05 0.04 5 1.02490297 -0.04249476 0.00000606 8.99e-07 0.05 6 1.02494371 -0.04249478 -0.00000446 8.11e-08 0.06 7 1.02495975 -0.04249477 0.00000014 7.81e-09 0.06 8 1.02495333 -0.04249495 0.00000083 1.38e-09 0.07 9 1.02495301 -0.04249495 0.00000003 2.07e-10 0.08 10 1.02495440 -0.04249492 0.00000002 2.38e-12 0.09 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00089486 |T2|²: 0.02405954 Time for total: 0.09 UCCSD correlation energy: -0.042494919282 UCCSD total energy: -74.708783564109 SCS-UCCSD total energy: -74.720022667675 Time for CC: 0.09 Time for ground state CC: 0.12 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.666288644827 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01108330 -0.03775065 0.00056969 6.99e-03 0.01 2 1.01753537 -0.04137307 -0.00046680 1.42e-03 0.02 3 1.02328749 -0.04234934 0.00000116 1.15e-04 0.02 4 1.02444690 -0.04246419 -0.00002482 1.96e-05 0.03 5 1.02490297 -0.04249476 0.00000606 8.99e-07 0.04 6 1.02494371 -0.04249478 -0.00000446 8.11e-08 0.05 7 1.02495975 -0.04249477 0.00000014 7.81e-09 0.05 8 1.02495333 -0.04249495 0.00000083 1.38e-09 0.06 9 1.02495301 -0.04249495 0.00000003 2.07e-10 0.07 10 1.02495440 -0.04249492 0.00000002 2.38e-12 0.10 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00089486 |T2|²: 0.02405954 Time for total: 0.10 UCCSD correlation energy: -0.042494919282 UCCSD total energy: -74.708783564109 SCS-UCCSD total energy: -74.720022667675 Time for CC: 0.10 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.666288644827 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01108330 -0.03790251 0.00058013 7.15e-03 0.01 2 1.01765850 -0.04163616 -0.00051425 1.44e-03 0.04 3 1.02359303 -0.04264338 -0.00000453 1.12e-04 0.06 4 1.02475538 -0.04275251 -0.00002097 1.78e-05 0.09 5 1.02517669 -0.04278078 0.00000452 8.77e-07 0.11 6 1.02521610 -0.04278114 -0.00000394 7.17e-08 0.13 7 1.02523170 -0.04278101 0.00000014 7.50e-09 0.14 8 1.02522498 -0.04278117 0.00000090 1.42e-09 0.15 9 1.02522461 -0.04278118 0.00000009 1.50e-10 0.16 10 1.02522598 -0.04278116 -0.00000000 3.35e-12 0.17 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00090812 |T2|²: 0.02431787 Time for total: 0.17 UDCSD correlation energy: -0.042781156871 UDCSD total energy: -74.709069801697 SCS-UDCSD total energy: -74.711358974000 Time for CC: 0.17 Time for ground state CC: 0.24 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 Transform AO integrals to UHF MO basis... Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -74.42509990 -74.42509990 1.16e+00 0.00 2 -74.65292239 -0.22782249 1.78e-02 0.00 3 -74.66558524 -0.01266285 7.17e-04 0.00 4 -74.66620366 -0.00061842 4.97e-05 0.00 5 -74.66626145 -0.00005779 1.61e-05 0.00 6 -74.66628772 -0.00002627 6.62e-07 0.00 7 -74.66628864 -0.00000092 5.40e-10 0.01 8 -74.66628864 -0.00000000 3.66e-11 0.01 Opening dump file /tmp/elemcojlscr/jl_vOyOIq/wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.66628864482688 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Transform AO integrals to UHF MO basis... Number of orbitals: 6 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Integrals: exact AO (± store) via a transient MO dump. Occupied α orbital energies: [-1.8988584610289245, -1.1679224918744056, -1.1005228770544124, -1.0517680052067178] Occupied β orbital energies: [-1.7258872381554942, -1.1245966496538726, -0.9923790761761119] Time for fock matrix: 0.01 UHF energy: -74.666288644827 Time for UHF energy: 0.01 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01108330 -0.03775065 0.00056969 6.99e-03 0.09 2 1.01753537 -0.04137307 -0.00046680 1.42e-03 0.12 3 1.02328749 -0.04234934 0.00000116 1.15e-04 0.14 4 1.02444690 -0.04246419 -0.00002482 1.96e-05 0.17 5 1.02490297 -0.04249476 0.00000606 8.99e-07 0.21 6 1.02494371 -0.04249478 -0.00000446 8.11e-08 0.22 7 1.02495975 -0.04249477 0.00000014 7.81e-09 0.23 8 1.02495333 -0.04249495 0.00000083 1.38e-09 0.24 9 1.02495301 -0.04249495 0.00000003 2.07e-10 0.25 10 1.02495440 -0.04249492 0.00000002 2.38e-12 0.27 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00089486 |T2|²: 0.02405954 Time for total: 0.27 UCCSD correlation energy: -0.042494919282 UCCSD total energy: -74.708783564109 SCS-UCCSD total energy: -74.720022667675 Time for CC: 0.27 Time for ground state CC: 2.98 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Transform AO integrals to UHF MO basis... Number of orbitals: 6 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Integrals: exact AO (± store) via a transient MO dump. Occupied α orbital energies: [-1.8988584610289245, -1.1679224918744056, -1.1005228770544124, -1.0517680052067178] Occupied β orbital energies: [-1.7258872381554942, -1.1245966496538726, -0.9923790761761119] Time for fock matrix: 0.00 UHF energy: -74.666288644827 Time for UHF energy: 0.00 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01108330 -0.03790251 0.00058013 7.15e-03 0.01 2 1.01765850 -0.04163616 -0.00051425 1.44e-03 0.02 3 1.02359303 -0.04264338 -0.00000453 1.12e-04 0.03 4 1.02475538 -0.04275251 -0.00002097 1.78e-05 0.04 5 1.02517669 -0.04278078 0.00000452 8.77e-07 0.05 6 1.02521610 -0.04278114 -0.00000394 7.17e-08 0.06 7 1.02523170 -0.04278101 0.00000014 7.50e-09 0.07 8 1.02522498 -0.04278117 0.00000090 1.42e-09 0.08 9 1.02522461 -0.04278118 0.00000009 1.50e-10 0.15 10 1.02522598 -0.04278116 -0.00000000 3.35e-12 0.15 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00090812 |T2|²: 0.02431787 Time for total: 0.16 UDCSD correlation energy: -0.042781156871 UDCSD total energy: -74.709069801697 SCS-UDCSD total energy: -74.711358974000 Time for CC: 0.16 Time for ground state CC: 2.80 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.00 4 -74.96482167 -0.00092497 1.16e-05 0.00 5 -74.96485868 -0.00003700 1.71e-07 0.00 6 -74.96485912 -0.00000044 8.33e-10 0.00 7 -74.96485912 -0.00000000 3.34e-14 0.00 Opening dump file /tmp/elemcojlscr/jl_eKTu2s/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. HF energy: -74.964859121076 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.04976184 0.00078677 8.66e-03 0.01 2 1.02438527 -0.05416625 -0.00059271 1.48e-03 0.04 3 1.03140868 -0.05510320 0.00002006 4.24e-05 0.05 4 1.03215986 -0.05513492 0.00000312 2.25e-06 0.06 5 1.03229763 -0.05513666 0.00000046 1.55e-07 0.07 6 1.03232314 -0.05513657 0.00000029 3.34e-09 0.07 7 1.03232519 -0.05513650 -0.00000000 2.38e-10 0.08 8 1.03232569 -0.05513649 -0.00000003 1.86e-11 0.09 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050633 |T2|²: 0.03181936 Time for total: 0.09 CCSD correlation energy: -0.055136492101 CCSD total energy: -75.019995613178 SCS-CCSD total energy: -75.034612568456 Time for CC: 0.09 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.07 Transform AO integrals to MO basis... Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Integrals: MO fcidump (user-generated). Occupied orbital energies: [-20.247962107195995, -1.2483260545876702, -0.595085484026175, -0.4490784638981058, -0.38933775240554513] Time for fock matrix: 0.00 HF energy: -74.964859121076 Time for HF energy: 0.00 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.04976184 0.00078677 8.66e-03 0.01 2 1.02438527 -0.05416625 -0.00059271 1.48e-03 0.02 3 1.03140868 -0.05510320 0.00002006 4.24e-05 0.02 4 1.03215986 -0.05513492 0.00000312 2.25e-06 0.03 5 1.03229763 -0.05513666 0.00000046 1.55e-07 0.04 6 1.03232314 -0.05513657 0.00000029 3.34e-09 0.05 7 1.03232519 -0.05513650 -0.00000000 2.38e-10 0.06 8 1.03232569 -0.05513649 -0.00000003 1.86e-11 0.07 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050633 |T2|²: 0.03181936 Time for total: 0.07 CCSD correlation energy: -0.055136492101 CCSD total energy: -75.019995613178 SCS-CCSD total energy: -75.034612568456 Time for CC: 0.07 Time for ground state CC: 0.07 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.00 4 -74.96482167 -0.00092497 1.16e-05 0.00 5 -74.96485868 -0.00003700 1.71e-07 0.01 6 -74.96485912 -0.00000044 8.33e-10 0.01 7 -74.96485912 -0.00000000 3.34e-14 0.01 Opening dump file /tmp/elemcojlscr/jl_zDP9kp/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. HF energy: -74.964859121076 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.05001491 0.00080505 8.91e-03 0.00 2 1.02460140 -0.05460308 -0.00066479 1.52e-03 0.01 3 1.03192164 -0.05557870 0.00002710 4.07e-05 0.01 4 1.03262508 -0.05560113 0.00000602 2.12e-06 0.02 5 1.03275927 -0.05560229 0.00000035 1.65e-07 0.02 6 1.03278747 -0.05560248 0.00000018 3.72e-09 0.03 7 1.03278991 -0.05560247 -0.00000001 2.42e-10 0.03 8 1.03279032 -0.05560247 -0.00000001 2.12e-11 0.04 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00051693 |T2|²: 0.03227339 Time for total: 0.04 DCSD correlation energy: -0.055602471158 DCSD total energy: -75.020461592234 SCS-DCSD total energy: -75.023448195256 Time for CC: 0.04 Time for ground state CC: 0.06 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 Transform AO integrals to MO basis... Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Integrals: MO fcidump (user-generated). Occupied orbital energies: [-20.247962107195995, -1.2483260545876702, -0.595085484026175, -0.4490784638981058, -0.38933775240554513] Time for fock matrix: 0.03 HF energy: -74.964859121076 Time for HF energy: 0.03 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.05001491 0.00080505 8.91e-03 0.00 2 1.02460140 -0.05460308 -0.00066479 1.52e-03 0.04 3 1.03192164 -0.05557870 0.00002710 4.07e-05 0.15 4 1.03262508 -0.05560113 0.00000602 2.12e-06 0.20 5 1.03275927 -0.05560229 0.00000035 1.65e-07 0.21 6 1.03278747 -0.05560248 0.00000018 3.72e-09 0.23 7 1.03278991 -0.05560247 -0.00000001 2.42e-10 0.24 8 1.03279032 -0.05560247 -0.00000001 2.12e-11 0.27 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00051693 |T2|²: 0.03227339 Time for total: 0.27 DCSD correlation energy: -0.055602471158 DCSD total energy: -75.020461592234 SCS-DCSD total energy: -75.023448195256 Time for CC: 0.27 Time for ground state CC: 0.33 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.01 3 -74.96389670 -0.01578606 4.05e-04 0.01 4 -74.96482167 -0.00092497 1.16e-05 0.01 5 -74.96485868 -0.00003700 1.71e-07 0.01 6 -74.96485912 -0.00000044 8.33e-10 0.01 7 -74.96485912 -0.00000000 3.34e-14 0.01 Opening dump file /tmp/elemcojlscr/jl_0QvVnO/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.964859121076 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.00 4 -74.96482167 -0.00092497 1.16e-05 0.01 5 -74.96485868 -0.00003700 1.71e-07 0.02 6 -74.96485912 -0.00000044 8.33e-10 0.02 7 -74.96485912 -0.00000000 3.34e-14 0.02 Opening dump file /tmp/elemcojlscr/jl_jWREbp/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Fetching orbitals ... Read HF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Transform AO integrals to MO basis... Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Integrals: exact AO (± store) via a transient MO dump. Occupied orbital energies: [-1.248326054587667, -0.5950854840261771, -0.4490784638981058, -0.3893377524055447] Time for fock matrix: 0.00 HF energy: -74.964859121076 Time for HF energy: 0.00 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.27 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -74.42509990 -74.42509990 1.16e+00 0.00 2 -74.65292239 -0.22782249 1.78e-02 0.00 3 -74.66558524 -0.01266285 7.17e-04 0.00 4 -74.66620366 -0.00061842 4.97e-05 0.00 5 -74.66626145 -0.00005779 1.61e-05 0.00 6 -74.66628772 -0.00002627 6.62e-07 0.00 7 -74.66628864 -0.00000092 5.40e-10 0.01 8 -74.66628864 -0.00000000 3.66e-11 0.01 Opening dump file /tmp/elemcojlscr/jl_qeTTPD/wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.66628864482688 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.666288644827 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.00 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -74.42509990 -74.42509990 1.16e+00 0.00 2 -74.65292239 -0.22782249 1.78e-02 0.00 3 -74.66558524 -0.01266285 7.17e-04 0.00 4 -74.66620366 -0.00061842 4.97e-05 0.00 5 -74.66626145 -0.00005779 1.61e-05 0.00 6 -74.66628772 -0.00002627 6.62e-07 0.01 7 -74.66628864 -0.00000092 5.40e-10 0.01 8 -74.66628864 -0.00000000 3.66e-11 0.01 Opening dump file /tmp/elemcojlscr/jl_hG52ZV/wf.h5 for writing ... Dumping orbitals ... UHF energy: -74.66628864482688 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 9 Spin: 1 Number of orbitals: 7 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Fetching orbitals ... Read UHF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Transform AO integrals to UHF MO basis... Number of orbitals: 6 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Integrals: exact AO (± store) via a transient MO dump. Occupied α orbital energies: [-1.8988584610289245, -1.1679224918744056, -1.1005228770544124, -1.0517680052067178] Occupied β orbital energies: [-1.7258872381554942, -1.1245966496538726, -0.9923790761761119] Time for fock matrix: 0.00 UHF energy: -74.666288644827 Time for UHF energy: 0.00 UMP2 correlation energy: -0.029937421793 UMP2 total energy: -74.696226066620 SCS-UMP2 total energy: -74.700616181769 Time for MP2: 0.01 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.02 3 -74.96389670 -0.01578606 4.05e-04 0.02 4 -74.96482167 -0.00092497 1.16e-05 0.02 5 -74.96485868 -0.00003700 1.71e-07 0.02 6 -74.96485912 -0.00000044 8.33e-10 0.02 7 -74.96485912 -0.00000000 3.34e-14 0.02 Opening dump file /tmp/elemcojlscr/jl_Ps1U2y/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file Fetching orbitals ... Read HF molecular orbitals from TREXIO file Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.01 4 -74.96482167 -0.00092497 1.16e-05 0.01 5 -74.96485868 -0.00003700 1.71e-07 0.01 6 -74.96485912 -0.00000044 8.33e-10 0.02 7 -74.96485912 -0.00000000 3.34e-14 0.02 Opening dump file /tmp/elemcojlscr/jl_ybU02P/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 core orbital(s) from the stored classes HF energy: -74.964859121076 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 0.01 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 0.03 3 1.03144082 -0.05503016 0.00002070 4.17e-05 0.03 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 0.04 5 1.03233628 -0.05506324 0.00000353 3.75e-08 0.09 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 0.20 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 0.20 8 1.03233488 -0.05506316 0.00000000 5.19e-12 0.26 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 0.26 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 0.26 Time for ground state CC: 0.48 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.03 Transform AO integrals to MO basis... Freeze orbitals... Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Freezing 1 occupied orbitals Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Integrals: MO fcidump (user-generated). Occupied orbital energies: [-1.2483260545876689, -0.5950854840261744, -0.4490784638981058, -0.3893377524055447] Time for fock matrix: 0.15 HF energy: -74.964859121076 Time for HF energy: 0.15 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 0.01 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 0.03 3 1.03144082 -0.05503016 0.00002070 4.17e-05 0.05 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 0.07 5 1.03233628 -0.05506324 0.00000353 3.75e-08 0.08 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 0.10 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 0.11 8 1.03233488 -0.05506316 0.00000000 5.19e-12 0.12 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 0.13 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 0.13 Time for ground state CC: 0.28 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 Transform AO integrals to MO basis... Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Integrals: MO fcidump (user-generated). Occupied orbital energies: [-20.247962107195995, -1.2483260545876702, -0.595085484026175, -0.4490784638981058, -0.38933775240554513] Time for fock matrix: 0.00 HF energy: -74.964859121076 Time for HF energy: 0.00 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.04976184 0.00078677 8.66e-03 0.01 2 1.02438527 -0.05416625 -0.00059271 1.48e-03 0.02 3 1.03140868 -0.05510320 0.00002006 4.24e-05 0.03 4 1.03215986 -0.05513492 0.00000312 2.25e-06 0.03 5 1.03229763 -0.05513666 0.00000046 1.55e-07 0.04 6 1.03232314 -0.05513657 0.00000029 3.34e-09 0.04 7 1.03232519 -0.05513650 -0.00000000 2.38e-10 0.05 8 1.03232569 -0.05513649 -0.00000003 1.86e-11 0.05 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050633 |T2|²: 0.03181936 Time for total: 0.05 CCSD correlation energy: -0.055136492101 CCSD total energy: -75.019995613178 SCS-CCSD total energy: -75.034612568456 Time for CC: 0.06 Time for ground state CC: 0.06 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.00 4 -74.96482167 -0.00092497 1.16e-05 0.00 5 -74.96485868 -0.00003700 1.71e-07 0.00 6 -74.96485912 -0.00000044 8.33e-10 0.00 7 -74.96485912 -0.00000000 3.34e-14 0.01 Opening dump file /tmp/elemcojlscr/jl_YLJ7jO/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Fetching orbitals ... Read HF molecular orbitals from TREXIO file Freezing 1 core orbital(s) from the stored classes Transform AO integrals to MO basis... Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Integrals: exact AO (± store) via a transient MO dump. Occupied orbital energies: [-1.248326054587667, -0.5950854840261771, -0.4490784638981058, -0.3893377524055447] Time for fock matrix: 0.00 HF energy: -74.964859121076 Time for HF energy: 0.01 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 0.02 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 0.03 3 1.03144082 -0.05503016 0.00002070 4.17e-05 0.03 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 0.05 5 1.03233628 -0.05506324 0.00000353 3.75e-08 0.06 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 0.07 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 0.07 8 1.03233488 -0.05506316 0.00000000 5.19e-12 0.12 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 0.13 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 0.13 Time for ground state CC: 1.04 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.01 4 -74.96482167 -0.00092497 1.16e-05 0.01 5 -74.96485868 -0.00003700 1.71e-07 0.02 6 -74.96485912 -0.00000044 8.33e-10 0.02 7 -74.96485912 -0.00000000 3.34e-14 0.03 Opening dump file /tmp/elemcojlscr/jl_8CIWYP/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 299 running 1 of 1 signal (10): User defined signal 1 _ZN12_GLOBAL__N_121AddressingModeMatcher9matchAddrEPN4llvm5ValueEj at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN12_GLOBAL__N_114CodeGenPrepare18optimizeMemoryInstEPN4llvm11InstructionEPNS1_5ValueEPNS1_4TypeEj at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN12_GLOBAL__N_114CodeGenPrepare12optimizeInstEPN4llvm11InstructionERNS_8ModifyDTE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN12_GLOBAL__N_114CodeGenPrepare4_runERN4llvm8FunctionE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN12_GLOBAL__N_124CodeGenPrepareLegacyPass13runOnFunctionERN4llvm8FunctionE.part.0 at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm13FPPassManager13runOnFunctionERNS_8FunctionE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm13FPPassManager11runOnModuleERNS_6ModuleE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm6legacy15PassManagerImpl3runERNS_6ModuleE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) operator() at /source/src/jitlayers.cpp:1578:23 compileModule at /source/src/jitlayers.cpp:2702:79 operator() at /source/src/jitlayers.cpp:1052:53 [inlined] CallImpl):: > at /source/usr/include/llvm/ADT/FunctionExtras.h:212:49 operator() at /source/usr/include/llvm/ADT/FunctionExtras.h:366:62 [inlined] operator() at /source/src/objcache.cpp:340:24 [inlined] get at /source/src/objcache.cpp:381:30 materialize at /source/src/jitlayers.cpp:1061:37 _ZN4llvm3orc19MaterializationTask3runEv at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) dispatch at /source/src/julia-task-dispatcher.h:377:13 [inlined] dispatch at /source/src/julia-task-dispatcher.h:366:6 _ZN4llvm3orc16ExecutionSession12dispatchTaskESt10unique_ptrINS0_4TaskESt14default_deleteIS3_EE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm3orc16ExecutionSession22dispatchOutstandingMUsEv at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm3orc16ExecutionSession17OL_completeLookupESt10unique_ptrINS0_21InProgressLookupStateESt14default_deleteIS3_EESt10shared_ptrINS0_23AsynchronousSymbolQueryEESt8functionIFvRKNS_8DenseMapIPNS0_8JITDylibENS_8DenseSetINS0_15SymbolStringPtrENS_12DenseMapInfoISF_vEEEENSG_ISD_vEENS_6detail12DenseMapPairISD_SI_EEEEEE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm3orc25InProgressFullLookupState8completeESt10unique_ptrINS0_21InProgressLookupStateESt14default_deleteIS3_EE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm3orc16ExecutionSession19OL_applyQueryPhase1ESt10unique_ptrINS0_21InProgressLookupStateESt14default_deleteIS3_EENS_5ErrorE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) _ZN4llvm3orc16ExecutionSession6lookupENS0_10LookupKindERKSt6vectorISt4pairIPNS0_8JITDylibENS0_19JITDylibLookupFlagsEESaIS8_EENS0_15SymbolLookupSetENS0_11SymbolStateENS_15unique_functionIFvNS_8ExpectedINS_8DenseMapINS0_15SymbolStringPtrENS0_17ExecutorSymbolDefENS_12DenseMapInfoISI_vEENS_6detail12DenseMapPairISI_SJ_EEEEEEEEESt8functionIFvRKNSH_IS6_NS_8DenseSetISI_SL_EENSK_IS6_vEENSN_IS6_SV_EEEEEE at /opt/julia/bin/../lib/julia/libLLVM.so.22.1jl (unknown line) publishCIs at /source/src/jitlayers.cpp:2247:14 jl_compile_codeinst_impl at /source/src/jitlayers.cpp:521:39 jl_compile_method_very_internal at /source/src/gf.c:4105:27 _jl_invoke at /source/src/gf.c:4582:16 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 jl_apply at /source/src/julia.h:2535:12 [inlined] do_call at /source/src/interpreter.c:123:26 eval_value at /source/src/interpreter.c:259:16 eval_body at /source/src/interpreter.c:735:35 eval_body at /source/src/interpreter.c:704:21 eval_body at /source/src/interpreter.c:712:21 eval_body at /source/src/interpreter.c:712:21 eval_body at /source/src/interpreter.c:712:21 jl_interpret_toplevel_thunk at /source/src/interpreter.c:1052:21 ijl_eval_thunk at /source/src/toplevel.c:772:18 jl_toplevel_eval_flex at /source/src/toplevel.c:716:26 jl_eval_toplevel_stmts at /source/src/toplevel.c:601:15 jl_toplevel_eval_flex at /source/src/toplevel.c:688:27 ijl_toplevel_eval at /source/src/toplevel.c:786:12 ijl_toplevel_eval_in at /source/src/toplevel.c:831:13 eval at ./boot.jl:618:0 (pc: 1) include_string at ./loading.jl:3291:0 (pc: 140) include_string at ./loading.jl:3301:0 (pc: 1) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 #run_testitem##6 at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:258:0 [inlined] withpath at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/vendored_code.jl:7:0 (pc: 72) #run_testitem##4 at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:257:0 [inlined] cd at ./file.jl:113:0 (pc: 19) run_testitem at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:256:0 (pc: 318) unknown function (ip: 0x7bf16e39c47c) at (unknown file) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 run_testitem_in_testset at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:298:0 (pc: 45) #run_node!##0 at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:737:0 [inlined] macro expansion at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:703:0 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:2416:0 [inlined] with_testset at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:702:0 (pc: 110) unknown function (ip: 0x7bf16e39a130) at (unknown file) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 run_node! at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:736:0 (pc: 68) #run_node!##2 at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:746:0 (pc: 7) macro expansion at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:703:0 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:2416:0 [inlined] with_testset at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:702:0 (pc: 105) run_node! at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:745:0 (pc: 179) unknown function (ip: 0x7bf16e398802) at (unknown file) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 #29 at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:861:0 (pc: 11) macro expansion at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:713:0 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:2416:0 [inlined] with_root_testset at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:712:0 (pc: 105) #run_tests#18 at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:860:0 (pc: 1065) run_tests at /home/pkgeval/.julia/packages/TestItemRunner/uGBn3/src/TestItemRunner.jl:791:0 (pc: 11) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 jl_apply at /source/src/julia.h:2535:12 [inlined] do_call at /source/src/interpreter.c:123:26 eval_value at /source/src/interpreter.c:259:16 eval_stmt_value at /source/src/interpreter.c:194:23 [inlined] eval_body at /source/src/interpreter.c:829:21 jl_interpret_toplevel_thunk at /source/src/interpreter.c:1052:21 ijl_eval_thunk at /source/src/toplevel.c:772:18 jl_toplevel_eval_flex at /source/src/toplevel.c:716:26 jl_eval_toplevel_stmts at /source/src/toplevel.c:601:15 jl_toplevel_eval_flex at /source/src/toplevel.c:688:27 ijl_toplevel_eval at /source/src/toplevel.c:786:12 ijl_toplevel_eval_in at /source/src/toplevel.c:831:13 eval at ./boot.jl:618:0 (pc: 1) include_string at ./loading.jl:3291:0 (pc: 140) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 _include at ./loading.jl:3353:0 (pc: 123) include at ./Base.jl:335:0 (pc: 1) IncludeInto at ./Base.jl:336:0 (pc: 2) jfptr_IncludeInto_1.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 jl_apply at /source/src/julia.h:2535:12 [inlined] do_call at /source/src/interpreter.c:123:26 eval_value at /source/src/interpreter.c:259:16 eval_stmt_value at /source/src/interpreter.c:194:23 [inlined] eval_body at /source/src/interpreter.c:829:21 jl_interpret_toplevel_thunk at /source/src/interpreter.c:1052:21 ijl_eval_thunk at /source/src/toplevel.c:772:18 jl_toplevel_eval_flex at /source/src/toplevel.c:716:26 jl_eval_toplevel_stmts at /source/src/toplevel.c:601:15 jl_toplevel_eval_flex at /source/src/toplevel.c:688:27 ijl_toplevel_eval at /source/src/toplevel.c:786:12 ijl_toplevel_eval_in at /source/src/toplevel.c:831:13 eval at ./boot.jl:618:0 (pc: 1) __script_entry_eval at ./client.jl:106:0 [inlined] exec_options at ./client.jl:350:0 (pc: 426) _start at ./client.jl:695:0 (pc: 217) jfptr__start_0.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 jl_apply at /source/src/julia.h:2535:12 [inlined] true_main at /source/src/jlapi.c:990:29 jl_repl_entrypoint at /source/src/jlapi.c:1157:15 main at /source/cli/loader_exe.c:117:15 unknown function (ip: 0x7bf1866fd249) at /lib/x86_64-linux-gnu/libc.so.6 __libc_start_main at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) unknown function (ip: 0x4010b8) at /workspace/srcdir/glibc-2.17/csu/../sysdeps/x86_64/start.S unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 1 running 0 of 1 signal (10): User defined signal 1 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404:0 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430:0 ijl_task_get_next at /source/src/scheduler.c:573:34 wait at ./task.jl:1652:0 (pc: 108) wait_forever at ./task.jl:1528:0 (pc: 4) jfptr_wait_forever_0.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4590:23 [inlined] ijl_apply_generic at /source/src/gf.c:4838:12 jl_apply at /source/src/julia.h:2535:12 [inlined] start_task at /source/src/task.c:1280:23 unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== Overhead ╎ [+additional indent] Count File:Line Function ========================================================= Thread 1 (default) Task 0x00007f8539592bf0 Total snapshots: 321. Utilization: 0% ╎321 @Base/task.jl:1528 wait_forever() 320╎ 321 @Base/task.jl:? wait() Fetching orbitals ... Read HF molecular orbitals from TREXIO file Overhead ╎ [+additional indent] Count File:Line Function ========================================================= Thread 1 (default) Task 0x00007bf169ffc010 Total snapshots: 1. Utilization: 100% ╎1 @Base/client.jl:695 _start() ╎ 1 @Base/client.jl:350 exec_options(opts::Base.JLOptions) ╎ 1 @Base/client.jl:106 __script_entry_eval(mod::Module, ex::Any) ╎ 1 @Base/boot.jl:618 eval(m::Module, e::Any) ╎ 1 @Base/Base.jl:336 (::Base.IncludeInto)(fname::String) ╎ 1 @Base/Base.jl:335 include(mapexpr::Function, mod::Module, _path::Stri… ╎ ╎ 1 @Base/loading.jl:3353 _include(mapexpr::Function, mod::Module, _path… ╎ ╎ 1 @Base/loading.jl:3291 include_string(mapexpr::typeof(identity), mod… ╎ ╎ 1 @Base/boot.jl:618 eval(m::Module, e::Any) ╎ ╎ 1 @TestItemRunner/…r.jl:791 kwcall(::@NamedTuple{filter::typeof(sel… ╎ ╎ 1 @TestItemRunner/…r.jl:860 run_tests(path::String; filter::typeof… ╎ ╎ ╎ 1 @TestItemRunner/….jl:712 with_root_testset(f::TestItemRunner.va… ╎ ╎ ╎ 1 @Test/src/Test.jl:2416 macro expansion ╎ ╎ ╎ 1 @TestItemRunner/….jl:713 macro expansion ╎ ╎ ╎ 1 @TestItemRunner/…jl:861 (::TestItemRunner.var"#29#30"{Bool, … ╎ ╎ ╎ 1 @TestItemRunner/…jl:745 run_node!(node::TestItemRunner.Test… ╎ ╎ ╎ ╎ 1 @TestItemRunner/…l:702 with_testset(f::TestItemRunner.var"… ╎ ╎ ╎ ╎ 1 @Test/src/Test.jl:2416 macro expansion ╎ ╎ ╎ ╎ 1 @TestItemRunner/…l:703 macro expansion ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:746 (::TestItemRunner.var"#run_node!#… ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:736 run_node!(node::TestItemRunner.T… ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:702 with_testset(f::TestItemRunner.… ╎ ╎ ╎ ╎ ╎ 1 @Test/…c/Test.jl:2416 macro expansion ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:703 macro expansion ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:737 (::TestItemRunner.var"#run_n… ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:298 run_testitem_in_testset(ts:… ╎ ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:256 run_testitem(mod::Module, … ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/file.jl:113 cd(f::TestItemRunner.var"#run… ╎ ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:257 (::TestItemRunner.var"#r… ╎ ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:7 withpath(f::TestItemRunne… ╎ ╎ ╎ ╎ ╎ ╎ 1 @TestItemRunner/…:258 (::TestItemRunner.var"… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ng.jl:3301 include_string(m::Module,… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ng.jl:3291 include_string(mapexpr::… ╎ ╎ ╎ ╎ ╎ ╎ ╎ 1 @Base/…ot.jl:618 eval(m::Module, e::Any) Transform AO integrals to MO basis... Integrals: exact AO (± store) via a transient MO dump. Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.247962107195995, -1.2483260545876702, -0.595085484026175, -0.4490784638981058, -0.38933775240554513] Time for fock matrix: 0.00 HF energy: -74.964859121076 Time for HF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess P-space setup complete (225 determinants) Starting Single-State Davidson FCI diagonalization System: 7 orbitals, (5, 5) electrons Determinant space: 441 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -75.02006113519649 Hartree (R=4.53e-02) Residual norm: 0.045346891976847735 Iteration 2:E = -75.02013413489742 Hartree, ΔE = 7.299970093299635e-5 (E) (R=1.27e-03) Residual norm: 0.0012721850094878473 Iteration 3:E = -75.02013420198965 Hartree, ΔE = 6.709223043799284e-8 (E) (R=4.34e-05) Residual norm: 4.337620917822918e-5 Iteration 4:E = -75.02013420211708 Hartree, ΔE = 1.2742873423121637e-10 (R=1.97e-06) Residual norm: 1.9661771322185023e-6 Iteration 5:E = -75.02013420211728 Hartree, ΔE = 1.9895196601282805e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.02013420211728 Hartree Electronic energy: -83.82273733437599 Hartree Computing 1-RDMs... 1-RDM trace: 10.000000000000004 (expected: 10) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 0.37 FCI correlation energy: -0.055275081041 FCI total energy: -75.020134202117 Time for FCI: 4.57 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 Transform AO integrals to MO basis... Integrals: MO fcidump (user-generated). Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.247962107195995, -1.2483260545876702, -0.595085484026175, -0.4490784638981058, -0.38933775240554513] Time for fock matrix: 0.00 HF energy: -74.964859121076 Time for HF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess P-space setup complete (225 determinants) Starting Single-State Davidson FCI diagonalization System: 7 orbitals, (5, 5) electrons Determinant space: 441 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -75.02006113519649 Hartree (R=4.53e-02) Residual norm: 0.045346891976847735 Iteration 2:E = -75.02013413489742 Hartree, ΔE = 7.299970093299635e-5 (E) (R=1.27e-03) Residual norm: 0.0012721850094878473 Iteration 3:E = -75.02013420198965 Hartree, ΔE = 6.709223043799284e-8 (E) (R=4.34e-05) Residual norm: 4.337620917822918e-5 Iteration 4:E = -75.02013420211708 Hartree, ΔE = 1.2742873423121637e-10 (R=1.97e-06) Residual norm: 1.9661771322185023e-6 Iteration 5:E = -75.02013420211728 Hartree, ΔE = 1.9895196601282805e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.02013420211728 Hartree Electronic energy: -83.82273733437599 Hartree Computing 1-RDMs... 1-RDM trace: 10.000000000000004 (expected: 10) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 0.03 FCI correlation energy: -0.055275081041 FCI total energy: -75.020134202117 Time for FCI: 0.03 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.01 3 -74.96389670 -0.01578606 4.05e-04 0.01 4 -74.96482167 -0.00092497 1.16e-05 0.02 5 -74.96485868 -0.00003700 1.71e-07 0.02 6 -74.96485912 -0.00000044 8.33e-10 0.03 7 -74.96485912 -0.00000000 3.34e-14 0.03 Opening dump file /tmp/elemcojlscr/jl_CtJ50K/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 occupied orbitals HF energy: -74.964859121076 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 0.02 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 0.05 3 1.03144082 -0.05503016 0.00002070 4.17e-05 0.05 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 0.06 5 1.03233628 -0.05506324 0.00000353 3.75e-08 0.08 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 0.10 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 0.11 8 1.03233488 -0.05506316 0.00000000 5.19e-12 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 0.13 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 0.13 CCSD[T] total energy: -75.020009816158 CCSD(T) correlation energy: -0.055138121798 CCSD(T) total energy: -75.019997242874 Time for (T): 2.12 Time for ground state CC: 2.37 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 Transform AO integrals to MO basis... Freeze orbitals... Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Freezing 1 occupied orbitals Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Integrals: MO fcidump (user-generated). Occupied orbital energies: [-1.2483260545876689, -0.5950854840261744, -0.4490784638981058, -0.3893377524055447] Time for fock matrix: 0.02 HF energy: -74.964859121076 Time for HF energy: 0.02 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 0.03 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 0.19 3 1.03144082 -0.05503016 0.00002070 4.17e-05 0.21 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 0.23 5 1.03233628 -0.05506324 0.00000353 3.75e-08 0.26 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 0.27 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 0.29 8 1.03233488 -0.05506316 0.00000000 5.19e-12 0.30 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 0.31 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 0.31 CCSD[T] total energy: -75.020009816158 CCSD(T) correlation energy: -0.055138121798 CCSD(T) total energy: -75.019997242874 Time for (T): 0.00 Time for ground state CC: 0.33 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.01 4 -74.96482167 -0.00092497 1.16e-05 0.01 5 -74.96485868 -0.00003700 1.71e-07 0.01 6 -74.96485912 -0.00000044 8.33e-10 0.01 7 -74.96485912 -0.00000000 3.34e-14 0.02 Opening dump file /tmp/elemcojlscr/jl_fTtuB2/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ Fetching orbitals ... Read HF molecular orbitals from TREXIO file Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. Freezing 1 occupied orbitals HF energy: -74.964859121076 MP2 correlation energy: -0.039143321367 MP2 total energy: -75.004002442444 SCS-MP2 total energy: -75.009821589159 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536414 -0.04968566 0.00078762 8.62e-03 0.01 2 1.02439225 -0.05409266 -0.00061060 1.48e-03 0.03 3 1.03144082 -0.05503016 0.00002070 4.17e-05 0.05 4 1.03217717 -0.05506185 -0.00000932 2.06e-06 0.08 5 1.03233628 -0.05506324 0.00000353 3.75e-08 0.09 6 1.03232937 -0.05506323 -0.00000139 1.75e-09 0.11 7 1.03233686 -0.05506313 -0.00000002 1.52e-10 0.12 8 1.03233488 -0.05506316 0.00000000 5.19e-12 0.14 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050560 |T2|²: 0.03182927 Time for total: 0.15 CCSD correlation energy: -0.055063159200 CCSD total energy: -75.019922280276 SCS-CCSD total energy: -75.034520707339 Time for CC: 0.15 CCSD[T] total energy: -75.020009816158 CCSD(T) correlation energy: -0.055138121798 CCSD(T) total energy: -75.019997242874 Time for (T): 0.00 Time for ground state CC: 0.20 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. HF energy: -74.964859121076 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.04976184 0.00078677 8.66e-03 0.01 2 1.02438527 -0.05416625 -0.00059271 1.48e-03 0.03 3 1.03140868 -0.05510320 0.00002006 4.24e-05 0.05 4 1.03215986 -0.05513492 0.00000312 2.25e-06 0.07 5 1.03229763 -0.05513666 0.00000046 1.55e-07 0.08 6 1.03232314 -0.05513657 0.00000029 3.34e-09 0.10 7 1.03232519 -0.05513650 -0.00000000 2.38e-10 0.11 8 1.03232569 -0.05513649 -0.00000003 1.86e-11 0.12 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050633 |T2|²: 0.03181936 Time for total: 0.13 CCSD correlation energy: -0.055136492101 CCSD total energy: -75.019995613178 SCS-CCSD total energy: -75.034612568456 Time for CC: 0.13 CCSD[T] total energy: -75.020083114040 CCSD(T) correlation energy: -0.055211371061 CCSD(T) total energy: -75.020070492137 Time for (T): 0.00 Time for ground state CC: 0.17 ═══════════════════════════════════════════════════════════════ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Fetching orbitals ... Read HF molecular orbitals from TREXIO file Integrals: exact AO (± store), AO-direct. HF energy: -74.964859121076 MP2 correlation energy: -0.039239383933 MP2 total energy: -75.004098505009 SCS-MP2 total energy: -75.009928629166 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536776 -0.04976184 0.00078677 8.66e-03 0.00 2 1.02438527 -0.05416625 -0.00059271 1.48e-03 0.01 3 1.03140868 -0.05510320 0.00002006 4.24e-05 0.01 4 1.03215986 -0.05513492 0.00000312 2.25e-06 0.01 5 1.03229763 -0.05513666 0.00000046 1.55e-07 0.02 6 1.03232314 -0.05513657 0.00000029 3.34e-09 0.02 7 1.03232519 -0.05513650 -0.00000000 2.38e-10 0.02 8 1.03232569 -0.05513649 -0.00000003 1.86e-11 0.03 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00050633 |T2|²: 0.03181936 Time for total: 0.03 CCSD correlation energy: -0.055136492101 CCSD total energy: -75.019995613178 SCS-CCSD total energy: -75.034612568456 Time for CC: 0.03 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ Generating exact AO integrals for 7 basis functions (0.0 GB ± store)... Time for generate AO integrals: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -74.69724716 -74.69724716 4.86e-01 0.00 2 -74.94811064 -0.25086348 1.03e-02 0.00 3 -74.96389670 -0.01578606 4.05e-04 0.00 4 -74.96482167 -0.00092497 1.16e-05 0.00 5 -74.96485868 -0.00003700 1.71e-07 0.00 6 -74.96485912 -0.00000044 8.33e-10 0.00 7 -74.96485912 -0.00000000 3.34e-14 0.01 Opening dump file /tmp/elemcojlscr/jl_v0eMqh/wf.h5 for writing ... Dumping orbitals ... HF energy: -74.96485912107632 ═══════════════════════════════════════════════════════════════ [1] signal 15: Terminated in expression starting at /PkgEval.jl/scripts/evaluate.jl:214 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404:0 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430:0 ijl_task_get_next at /source/src/scheduler.c:573:34 wait at ./task.jl:1652:0 (pc: 108) wait_safe_interrupt at ./park.jl:231:0 (pc: 6) #wait#428 at ./condition.jl:390:0 (pc: 117) wait at ./condition.jl:325:0 [inlined] _trywait at ./asyncevent.jl:204:0 (pc: 38) #_trywait#727 at ./asyncevent.jl:175:0 [inlined] _trywait at ./asyncevent.jl:175:0 [inlined] profile_printing_listener at ./Base.jl:366:0 (pc: 23) #start_profile_listener##0 at ./Base.jl:386:0 (pc: 2) jfptr_YY.start_profile_listenerYY.YY.0_0.1 at /opt/julia/lib/julia/sys.so (unknown line) start_task at /source/src/task.c:1277:23 unknown function (ip: (nil)) at (unknown file) Allocations: 18110533 (Pool: 18109706; Big: 827); GC: 19 PkgEval terminated after 2765.12s: test duration exceeded the time limit