Running SLURM prolog script on gold62.cluster.local =============================================================================== Job started on Thu Apr 28 07:20:24 BST 2022 Job ID : 1366728 Job name : PENCEN_psi4_reorg WorkDir : /mainfs/scratch/jj1m21/test/psi4/benchmark_molecules/PENCEN Command : /mainfs/scratch/jj1m21/test/psi4/benchmark_molecules/PENCEN/psi4_reorg.sh Partition : serial Num hosts : 1 Num cores : 20 Num of tasks : 20 Hosts allocated : gold62 Job Output Follows ... =============================================================================== Threads set to 20 by Python driver. Starting Ground State Opt Optimizer: Optimization complete! Opt Runtime: 10.085554691155751 Starting -1 State Opt c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. Optimizer: Optimization complete! Opt Runtime: 68.0102037111918 Starting Ground State Opt -1 Energy c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. c: [-1.0, 0] fc: [0.0] m: [2] fm: [1] Following warning is harmless if you've altered chgmult through `set_molecular_change` or `set_multiplicity`. Such alterations are an expert feature. Specifying in the original molecule string is preferred. Nonphysical masses may also trigger the warning. Energy Runtime: 4.682730825742086 Starting -1 State Opt 0 Energy Energy Runtime: 4.297156020005544 Run Time: 87.07568531831106 minutes Reorg: 0.13569535975957825 0 1 C -0.710118205303 6.108725069717 0.000874025056 C 0.721593942847 6.107316339251 0.001193377965 C -0.721594444868 -6.107316217133 -0.001194360717 C 0.710118064228 -6.108725266956 -0.000874436861 C -1.403825363487 4.936635307703 0.000481624055 C 1.413067055133 4.933905260134 0.001263629823 C -1.413067212673 -4.933904990985 -0.001264163446 C 1.403825059787 -4.936635276182 -0.000481967822 C -1.403793560179 2.465612285956 0.000007251827 C 1.408376704602 2.462906269622 0.000849817707 C -1.408376374903 -2.462906093410 -0.000849577385 C 1.403793851188 -2.465612549065 -0.000007179340 C -1.406566730729 0.001347460233 -0.000443049518 C 1.406567105136 -0.001347507987 0.000444527108 C -0.723363159161 3.673379909630 0.000498762665 C 0.730210912350 3.671952140221 0.000784673629 C -0.730211007651 -3.671951970577 -0.000784769426 C 0.723363049330 -3.673380148647 -0.000498983207 C -0.726423017886 1.225213746406 0.000058640204 C 0.728693881515 1.223791793670 0.000374251548 C -0.728693754871 -1.223791738106 -0.000373717400 C 0.726423139734 -1.225213844230 -0.000058181913 H -1.238642440183 7.055312182111 0.000626762507 H 1.251961671024 7.052876026544 0.001324287819 H -1.251961902052 -7.052875912723 -0.001325456104 H 1.238642123096 -7.055312457496 -0.000628406846 H -2.488838365679 4.937284183442 -0.000061831041 H 2.498086030879 4.932686912085 0.001758655277 H -2.498086059441 -4.932686461262 -0.001759183450 H 2.488838213293 -4.937284549648 0.000061520239 H -2.489534190011 2.467060691421 -0.000630097030 H 2.494117097074 2.462609042167 0.001443728377 H -2.494116698803 -2.462608762020 -0.001443688182 H 2.489534440946 -2.467060642928 0.000630907140 H -2.492210018584 0.002205629221 -0.001067443081 H 2.492210882633 -0.002205634033 0.001067927883 -1 2 C -0.757782042676 6.141422008036 -0.048598376906 C 0.658942024898 6.152812582706 -0.047511891230 C -0.658936167911 -6.152850297224 0.046695300342 C 0.757787524979 -6.141470765812 0.047780704045 C -1.437999096028 4.944366458742 -0.040004677411 C 1.358324783927 4.966877213057 -0.037933689340 C -1.358325010341 -4.966891461581 0.037677497700 C 1.438005672203 -4.944396112948 0.039747926095 C -1.420793458822 2.461477284052 -0.020458728454 C 1.381043712652 2.484026045644 -0.018572636708 C -1.381049460292 -2.484003036524 0.018903936329 C 1.420793304085 -2.461461384749 0.020787269866 C -1.403072309114 -0.011270484254 -0.000573512801 C 1.403066731030 0.011307307616 0.001141653404 C -0.754186922867 3.695523497222 -0.029677106015 C 0.694694961093 3.707151814677 -0.028669763956 C -0.694695090573 -3.707147063276 0.028769034113 C 0.754187507373 -3.695526262715 0.029775389620 C -0.740688346876 1.229769742633 -0.010118387256 C 0.720831977702 1.241488895378 -0.009190000442 C -0.720836073191 -1.241457222395 0.009655949478 C 0.740684849941 -1.229740226873 0.010583627099 H -1.304860952229 7.079346313675 -0.056154799180 H 1.190864644399 7.099418656538 -0.054173221541 H -1.190854805736 -7.099474355046 0.052714005492 H 1.304867284539 -7.079418568362 0.054690249234 H -2.524927400659 4.934897803029 -0.040711022450 H 2.445269769471 4.974902641361 -0.037008469488 H -2.445270002178 -4.974913183542 0.036542076524 H 2.524934254450 -4.934936344305 0.040242356041 H -2.508292697256 2.454434891362 -0.021145758611 H 2.468519792519 2.494464957058 -0.017790666739 H -2.468525928175 -2.494438915610 0.018174865865 H 2.508292947063 -2.454422732779 0.021525230102 H -2.490358504533 -0.019999792716 -0.001238486159 H 2.490352657484 0.020037047255 0.001838951055 ============================================================================== Running epilogue script on gold62. Submit time : 2022-04-27T15:28:12 Start time : 2022-04-28T07:20:24 End time : 2022-04-28T08:47:31 Elapsed time : 01:27:07 (Timelimit=04:00:00) Job ID: 1366728 Cluster: i5 User/Group: jj1m21/eb State: COMPLETED (exit code 0) Nodes: 1 Cores per node: 20 CPU Utilized: 1-03:16:41 CPU Efficiency: 93.94% of 1-05:02:20 core-walltime Job Wall-clock time: 01:27:07 Memory Utilized: 1.65 GB Memory Efficiency: 0.72% of 230.86 GB