----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1a2.dev170 Git: Rev {master} e4fcd91 dirty J. M. Turney, A. C. Simmonett, R. M. Parrish, E. G. Hohenstein, F. A. Evangelista, J. T. Fermann, B. J. Mintz, L. A. Burns, J. J. Wilke, M. L. Abrams, N. J. Russ, M. L. Leininger, C. L. Janssen, E. T. Seidl, W. D. Allen, H. F. Schaefer, R. A. King, E. F. Valeev, C. D. Sherrill, and T. D. Crawford, WIREs Comput. Mol. Sci. 2, 556-565 (2012) (doi: 10.1002/wcms.93) Additional Contributions by A. E. DePrince, U. Bozkaya, A. Yu. Sokolov, D. G. A. Smith, R. Di Remigio, R. M. Richard, J. F. Gonthier, H. R. McAlexander, M. Saitow, and B. P. Pritchard ----------------------------------------------------------------------- Psi4 started on: Tuesday, 04 April 2017 09:05AM Process ID: 2258 PSIDATADIR: /usr/local/hpc5/psi4conda/envs/p4env/share/psi4 Memory: 500.0 MiB Threads: 16 ==> Input File <== -------------------------------------------------------------------------- memory 110 Gb molecule molecule_09_psi { 0 1 C -1.796693182882 -0.190279729764 0.518349683495 H -1.779505625611 -0.377231131957 1.588722182623 H -1.824989286660 -1.151660791663 0.013997839699 H -2.720253868707 0.332537130381 0.290946953901 C 0.758106399453 -0.074782432228 0.350857574786 H 0.590317114783 -1.032813030656 0.839628736212 H 1.371742112088 0.523936154656 1.020290511431 O 1.425569079665 -0.269001191326 -0.872480357084 H 2.255489284866 -0.696675615988 -0.715016088603 C -0.580986870203 0.623475378501 0.074709907639 H -0.633186532190 0.809367653635 -0.991774238933 H -0.600442968420 1.594218980334 0.561040527776 } set globals { reference rhf opt_type ts basis 6-31G(d) } frequency('scf') -------------------------------------------------------------------------- Memory set to 110.000 GiB by Python script. hessian() will perform analytic frequency computation. *** tstart() called on wr39 *** at Tue Apr 4 09:05:52 2017 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 16 Threads, 110000 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.796693182882 -0.190279729764 0.518349683495 12.000000000000 H -1.779505625611 -0.377231131957 1.588722182623 1.007825032070 H -1.824989286660 -1.151660791663 0.013997839699 1.007825032070 H -2.720253868707 0.332537130381 0.290946953901 1.007825032070 C 0.758106399453 -0.074782432228 0.350857574786 12.000000000000 H 0.590317114783 -1.032813030656 0.839628736212 1.007825032070 H 1.371742112088 0.523936154656 1.020290511431 1.007825032070 O 1.425569079665 -0.269001191326 -0.872480357084 15.994914619560 H 2.255489284866 -0.696675615988 -0.715016088603 1.007825032070 C -0.580986870203 0.623475378501 0.074709907639 12.000000000000 H -0.633186532190 0.809367653635 -0.991774238933 1.007825032070 H -0.600442968420 1.594218980334 0.561040527776 1.007825032070 Running in c1 symmetry. Rotational constants: A = 0.68404 B = 0.13178 C = 0.13131 [cm^-1] Rotational constants: A = 20507.03196 B = 3950.58871 C = 3936.71450 [MHz] Nuclear repulsion = 131.216456491531062 Charge = 0 Multiplicity = 1 Electrons = 34 Nalpha = 17 Nbeta = 17 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/6-31g_d_.gbs Number of shells: 40 Number of basis function: 76 Number of Cartesian functions: 76 Spherical Harmonics?: false Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 76 76 0 0 0 0 ------------------------------------------------------- Total 76 76 17 17 17 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory (MB): 78678 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/cc-pvdz-jkfit.gbs Number of shells: 168 Number of basis function: 524 Number of Cartesian functions: 524 Spherical Harmonics?: false Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 4.7575768873E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter 0: -194.59772225800523 -1.94598e+02 4.92802e-02 @DF-RHF iter 1: -192.97436742149264 1.62335e+00 5.94091e-03 @DF-RHF iter 2: -193.07918549847420 -1.04818e-01 3.05206e-03 DIIS @DF-RHF iter 3: -193.10112881541821 -2.19433e-02 7.77761e-04 DIIS @DF-RHF iter 4: -193.10411101134198 -2.98220e-03 1.58775e-04 DIIS @DF-RHF iter 5: -193.10426227589068 -1.51265e-04 5.46798e-05 DIIS @DF-RHF iter 6: -193.10427944579916 -1.71699e-05 1.40709e-05 DIIS @DF-RHF iter 7: -193.10428067895577 -1.23316e-06 3.39899e-06 DIIS @DF-RHF iter 8: -193.10428076852682 -8.95710e-08 8.77896e-07 DIIS @DF-RHF iter 9: -193.10428077386456 -5.33774e-09 2.75282e-07 DIIS @DF-RHF iter 10: -193.10428077433048 -4.65917e-10 6.78550e-08 DIIS @DF-RHF iter 11: -193.10428077436802 -3.75451e-11 1.76035e-08 DIIS @DF-RHF iter 12: -193.10428077437081 -2.78533e-12 3.79469e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -20.551791 2A -11.268015 3A -11.213431 4A -11.210228 5A -1.357896 6A -1.046617 7A -0.916009 8A -0.805044 9A -0.700099 10A -0.639981 11A -0.593758 12A -0.579318 13A -0.530124 14A -0.501194 15A -0.484391 16A -0.465833 17A -0.429910 Virtual: 18A 0.227531 19A 0.248310 20A 0.290667 21A 0.303235 22A 0.319323 23A 0.326572 24A 0.335134 25A 0.350206 26A 0.410197 27A 0.433326 28A 0.468791 29A 0.728753 30A 0.733422 31A 0.762907 32A 0.822473 33A 0.832474 34A 0.878615 35A 0.956586 36A 0.970793 37A 1.042378 38A 1.110039 39A 1.129427 40A 1.146477 41A 1.163092 42A 1.183331 43A 1.187354 44A 1.217297 45A 1.234020 46A 1.257877 47A 1.280483 48A 1.312873 49A 1.432733 50A 1.485399 51A 1.679751 52A 1.768857 53A 1.774448 54A 1.970408 55A 1.980454 56A 2.064355 57A 2.081073 58A 2.215839 59A 2.264527 60A 2.322006 61A 2.363385 62A 2.403109 63A 2.540643 64A 2.595140 65A 2.677696 66A 2.729296 67A 2.752810 68A 2.793517 69A 2.889377 70A 2.930675 71A 3.056540 72A 3.218372 73A 4.172593 74A 4.571599 75A 4.734809 76A 4.937656 Final Occupation by Irrep: A DOCC [ 17 ] Energy converged. @DF-RHF Final Energy: -193.10428077437081 => Energetics <= Nuclear Repulsion Energy = 131.2164564915310621 One-Electron Energy = -522.0541962638988025 Two-Electron Energy = 197.7334589979969337 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -193.1042807743708067 Properties will be evaluated at 0.000000, 0.000000, 0.000000 Bohr Properties computed using the SCF density matrix Nuclear Dipole Moment: (a.u.) X: -3.1251 Y: 0.0003 Z: 2.4406 Electronic Dipole Moment: (a.u.) X: 3.3618 Y: -0.1701 Z: -1.8610 Dipole Moment: (a.u.) X: 0.2367 Y: -0.1698 Z: 0.5795 Total: 0.6487 Dipole Moment: (Debye) X: 0.6018 Y: -0.4317 Z: 1.4730 Total: 1.6487 *** tstop() called on wr39 at Tue Apr 4 09:05:55 2017 Module time: user time = 25.88 seconds = 0.43 minutes system time = 0.76 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 25.88 seconds = 0.43 minutes system time = 0.76 seconds = 0.01 minutes total time = 3 seconds = 0.05 minutes *** tstart() called on wr39 *** at Tue Apr 4 09:05:55 2017 ------------------------------------------------------------ SCF HESS Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.796693182882 -0.190279729764 0.518349683495 12.000000000000 H -1.779505625611 -0.377231131957 1.588722182623 1.007825032070 H -1.824989286660 -1.151660791663 0.013997839699 1.007825032070 H -2.720253868707 0.332537130381 0.290946953901 1.007825032070 C 0.758106399453 -0.074782432228 0.350857574786 12.000000000000 H 0.590317114783 -1.032813030656 0.839628736212 1.007825032070 H 1.371742112088 0.523936154656 1.020290511431 1.007825032070 O 1.425569079665 -0.269001191326 -0.872480357084 15.994914619560 H 2.255489284866 -0.696675615988 -0.715016088603 1.007825032070 C -0.580986870203 0.623475378501 0.074709907639 12.000000000000 H -0.633186532190 0.809367653635 -0.991774238933 1.007825032070 H -0.600442968420 1.594218980334 0.561040527776 1.007825032070 Nuclear repulsion = 131.216456491531062 ==> Basis Set <== Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/6-31g_d_.gbs Number of shells: 40 Number of basis function: 76 Number of Cartesian functions: 76 Spherical Harmonics?: false Max angular momentum: 2 ==> DFJKGrad: Density-Fitted SCF Gradients <== Gradient: 2 J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory (MB): 78678 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/cc-pvdz-jkfit.gbs Number of shells: 168 Number of basis function: 524 Number of Cartesian functions: 524 Spherical Harmonics?: false Max angular momentum: 3 ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory (MB): 94413 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/cc-pvdz-jkfit.gbs Number of shells: 168 Number of basis function: 524 Number of Cartesian functions: 524 Spherical Harmonics?: false Max angular momentum: 3 ------------------------------------------------------------ CPHF Rob Parrish ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.796693182882 -0.190279729764 0.518349683495 12.000000000000 H -1.779505625611 -0.377231131957 1.588722182623 1.007825032070 H -1.824989286660 -1.151660791663 0.013997839699 1.007825032070 H -2.720253868707 0.332537130381 0.290946953901 1.007825032070 C 0.758106399453 -0.074782432228 0.350857574786 12.000000000000 H 0.590317114783 -1.032813030656 0.839628736212 1.007825032070 H 1.371742112088 0.523936154656 1.020290511431 1.007825032070 O 1.425569079665 -0.269001191326 -0.872480357084 15.994914619560 H 2.255489284866 -0.696675615988 -0.715016088603 1.007825032070 C -0.580986870203 0.623475378501 0.074709907639 12.000000000000 H -0.633186532190 0.809367653635 -0.991774238933 1.007825032070 H -0.600442968420 1.594218980334 0.561040527776 1.007825032070 Nuclear repulsion = 131.216456491531062 Reference energy = -193.104280774370807 ==> Basis Set <== Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/6-31g_d_.gbs Number of shells: 40 Number of basis function: 76 Number of Cartesian functions: 76 Spherical Harmonics?: false Max angular momentum: 2 ==> CGRSolver (by Rob Parrish) <== Number of roots = 36 Preconditioning = JACOBI Convergence cutoff = 1E-06 Maximum iterations = 100 ==> CPHFRHamiltonian (by Rob Parrish) <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 16 Integrals threads: 16 Memory (MB): 94413 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /usr/local/hpc5/psi4conda/envs/p4env/share/psi4/basis/cc-pvdz-jkfit.gbs Number of shells: 168 Number of basis function: 524 Number of Cartesian functions: 524 Spherical Harmonics?: false Max angular momentum: 3 ==> CPHF Iterations <== => Iterations <= Iter Converged Remaining Residual CGR 1 0 36 1.566E-01 CGR 2 0 36 3.254E-02 CGR 3 0 36 1.049E-02 CGR 4 0 36 2.476E-03 CGR 5 0 36 7.561E-04 CGR 6 0 36 1.791E-04 CGR 7 0 36 5.845E-05 CGR 8 0 36 1.175E-05 CGR 9 10 26 3.206E-06 CGR 10 36 0 6.749E-07 CGRSolver converged. ## Total Hessian (Symmetry 0) ## Irrep: 1 Size: 36 x 36 1 2 3 4 5 1 0.58816758889890 -0.04642204734187 0.02274799636503 -0.05999379104660 0.00160243146692 2 -0.04642204734187 0.62382089398656 0.01384925804627 0.00228014187126 -0.06762204289261 3 0.02274799636503 0.01384925804627 0.63546723515640 -0.00858782078908 0.04457853383113 4 -0.05999379104660 0.00228014187126 -0.00858782078908 0.06053117884518 0.00110106842090 5 0.00160243146692 -0.06762204289261 0.04457853383113 0.00110106842090 0.06527151600503 6 -0.00698727561406 0.04513994370894 -0.33221634241163 0.00752408589176 -0.05145223215793 7 -0.05970671421406 -0.00196563032615 -0.00243128657140 -0.00073895945732 -0.00139464078952 8 -0.00412966583652 -0.27928208368779 -0.11749624580917 0.00019944968079 0.00823948062625 9 -0.00305780051827 -0.11843001163723 -0.12326773461284 0.00002695703541 -0.03418827528657 10 -0.26289604127870 0.11696669128553 -0.05123583840385 0.00073261460005 -0.00033442330278 11 0.11917107163531 -0.12857545020383 0.02962173076943 0.00378475614994 -0.00305103999071 12 -0.05230009107917 0.02975427842496 -0.07308976179185 -0.03295673360204 0.01918242650204 13 -0.02816940147088 0.01167272295603 -0.00575466391899 0.00172232759244 0.00089604856907 14 -0.01595820824972 0.01416750416714 -0.00574892830137 -0.00040307504280 -0.00007572915780 15 0.00782890751205 -0.00662517951190 0.00096682947044 0.00151850434663 -0.00041217907417 16 0.00137029297646 0.00163223393837 -0.00041445224210 -0.00011585458101 0.00000427845351 17 -0.00240164464787 0.00096330200853 0.00049054073183 0.00066741869998 0.00028578416451 18 0.00170535887067 -0.00023736914629 0.00135304705997 -0.00028488221156 -0.00039519681103 19 -0.00269660906143 0.00315161928748 -0.00181989066325 0.00004118486140 -0.00018231556076 20 0.00091321894509 -0.00079238569322 0.00087647346982 -0.00006939855137 -0.00004578316256 21 -0.00104936208974 0.00149173684865 -0.00055822904457 -0.00004210268954 -0.00005760167563 22 -0.00285670122727 0.00388920829364 -0.00031567058926 -0.00005103458966 0.00002008529277 23 0.00113882010826 -0.00260370644156 -0.00028500396587 0.00041133590841 0.00024062821732 24 -0.00006944091032 -0.00073865780767 0.00010268727043 -0.00049904375746 0.00001499128423 25 -0.00026510964977 0.00052161567662 0.00002082506493 -0.00003853856820 -0.00000518712092 26 0.00001680543838 -0.00027731887688 -0.00025162483096 0.00008253478647 0.00005699543388 27 0.00078316443276 -0.00076465579285 0.00049851464106 -0.00009928202825 -0.00008756277886 28 -0.17511169034245 -0.05718011979375 0.03072037490963 0.00169773377861 0.00144073365920 29 -0.05506532506355 -0.13876812225959 0.02188155074105 -0.00474389227521 -0.00188777184314 30 0.03061286677230 0.02282838653161 -0.10912670710406 0.03291832546227 0.02209424786030 31 0.00186861549758 -0.00497361389712 0.03335269500791 -0.00532604278343 -0.00428505366739 32 0.00126360103057 -0.00299478228644 0.02297038037649 -0.00417034844708 -0.00185866479707 33 -0.00026798159571 0.00104908890366 -0.00739718311231 0.00156721604530 0.00090945606812 34 0.00028956042938 -0.02957282186908 -0.01628226760403 0.00153918131328 0.00113697459606 35 -0.00012905793839 -0.01803580823975 -0.01048666502380 0.00086000878918 0.00044662743554 36 0.00005365774936 0.01268318142539 0.00726764436091 -0.00108522370404 -0.00018660772477 6 7 8 9 10 1 -0.00698727561406 -0.05970671421406 -0.00412966583652 -0.00305780051827 -0.26289604127870 2 0.04513994370894 -0.00196563032615 -0.27928208368779 -0.11843001163723 0.11696669128553 3 -0.33221634241163 -0.00243128657140 -0.11749624580917 -0.12326773461284 -0.05123583840385 4 0.00752408589176 -0.00073895945732 0.00019944968079 0.00002695703541 0.00073261460005 5 -0.05145223215793 -0.00139464078952 0.00823948062625 -0.03418827528657 -0.00033442330278 6 0.36063032643445 -0.00093410196377 0.00261701540117 -0.01642680851798 -0.00118364963896 7 -0.00093410196377 0.05989547753160 0.00642356846481 0.00087055865479 0.00237814306855 8 0.00261701540117 0.00642356846481 0.31399197235211 0.13011248672961 -0.00019417233685 9 -0.01642680851798 0.00087055865479 0.13011248672961 0.12702716869100 0.00138617095306 10 -0.00118364963896 0.00237814306855 -0.00019417233685 0.00138617095306 0.28515097909293 11 0.00110437309997 0.02826243709206 -0.01518251304441 0.00878061196389 -0.12930233490729 12 -0.00634373524900 0.01700446380314 -0.00823627870666 0.00473167206500 0.05622980767661 13 -0.00056395369011 0.00156140559338 0.00123796126105 -0.00037558383260 -0.00214017376236 14 0.00111594359325 -0.00125286233695 -0.00025393438670 -0.00071617517361 -0.00510501169838 15 -0.00033326607198 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0.00080917858708 0.00055333077974 22 0.00255874051908 -0.00177412790063 0.00290220939664 -0.00448896296848 0.00258563234927 23 -0.00104436158511 0.00160553899433 -0.00164797154961 0.00163497070243 -0.00068888397352 24 0.00026709467432 -0.00014199120639 0.00236911195069 -0.00036663629989 0.00038110866195 25 0.00042095235531 -0.00032150045805 0.00078846375942 -0.00071567832949 -0.00004223662376 26 -0.00017970624436 0.00023492389226 -0.00047070529133 0.00014656802801 -0.00015819929621 27 -0.00016538706249 0.00005940428923 0.00045319884474 0.00088005474702 -0.00047417691628 28 -0.05798195940389 0.00267722748840 -0.01752986985204 -0.05980920989252 0.00543665293195 29 0.00248505046371 -0.06765680531619 0.04772946764999 0.00374647887697 -0.28183160858054 30 -0.01446893612380 0.04365916668023 -0.34053756591257 0.00124243721102 -0.11272222722590 31 0.06667430182683 -0.00291289167849 0.01494943707608 0.00006070998146 -0.00010793251500 32 -0.00291289167849 0.06774514967783 -0.05110351668646 -0.00192610896769 0.00797240520069 33 0.01494943707608 -0.05110351668646 0.36696307642281 -0.00095133175427 0.00159901753229 34 0.00006070998146 -0.00192610896769 -0.00095133175427 0.06850278082468 -0.00382047056754 35 -0.00010793251500 0.00797240520069 0.00159901753229 -0.00382047056754 0.30361388712697 36 0.00004693824074 -0.03543842291307 -0.01542689658251 -0.00150682173862 0.12557546177539 36 1 0.00005365774936 2 0.01268318142539 3 0.00726764436091 4 -0.00108522370404 5 -0.00018660772477 6 0.00091394973959 7 0.00238891019026 8 0.00215351725150 9 0.00035451350855 10 -0.00080835706963 11 -0.00062960646709 12 0.00018190546992 13 -0.00257606079043 14 0.00893493960819 15 0.00250366853815 16 -0.00098728453051 17 0.00119708190196 18 -0.00049762500963 19 0.00059901555041 20 0.00043202373138 21 0.00169286764331 22 0.00089570034318 23 0.00030522239850 24 0.00022080461977 25 0.00021407204510 26 0.00006101504947 27 0.00042118917682 28 0.00276545364128 29 -0.11508780600117 30 -0.12085893619713 31 0.00004693824074 32 -0.03543842291307 33 -0.01542689658251 34 -0.00150682173862 35 0.12557546177539 36 0.12322691470141 *** tstop() called on wr39 at Tue Apr 4 10:07:25 2017 Module time: user time = 56777.45 seconds = 946.29 minutes system time = 1566.20 seconds = 26.10 minutes total time = 3690 seconds = 61.50 minutes Total time: user time = 56803.34 seconds = 946.72 minutes system time = 1566.96 seconds = 26.12 minutes total time = 3693 seconds = 61.55 minutes # New Matrix # Irrep: 1 1: 154.3250220 2: 274.8564806 3: 323.4950836 4: 411.7542542 5: 472.2089640 6: 815.7643647 7: 944.0402487 8: 1041.1271591 9: 1099.0944344 10: 1161.2874951 11: 1219.8764319 12: 1280.7539823 13: 1374.8034020 14: 1405.9400125 15: 1428.8356972 16: 1500.0554594 17: 1565.5661451 18: 1615.3452578 19: 1636.5826373 20: 1645.8752017 21: 1658.2915242 22: 1690.9804474 23: 3184.7341349 24: 3201.5732291 25: 3209.6126310 26: 3225.1083904 27: 3253.2458340 28: 3270.9545602 29: 3290.5334000 30: 4111.0406509 ********************************************* * Thermodynamic Analysis by R.A. King, 2012 * ********************************************* ==> Inputs to Thermochemistry <== Temperature: 298.15 [K] Pressure: 101325.00 [Pa] Multiplicity: 1 Full point group: C1 (C1) Rotor type: ASYMMETRIC_TOP Rotational symmetry no.: 1 Rotational constants: A = 0.68404 B = 0.13178 C = 0.13131 [cm^-1] Rotational constants: A = 20507.03196 B = 3950.58871 C = 3936.71450 [MHz] No. Vib. Freq. [cm^-1] Vib. Temp. [K] 1 154.325 222.039 2 274.856 395.457 3 323.495 465.437 4 411.754 592.422 5 472.209 679.403 6 815.764 1173.702 7 944.040 1358.262 8 1041.127 1497.948 9 1099.094 1581.350 10 1161.287 1670.832 11 1219.876 1755.128 12 1280.754 1842.717 13 1374.803 1978.033 14 1405.940 2022.832 15 1428.836 2055.773 16 1500.055 2158.243 17 1565.566 2252.498 18 1615.345 2324.119 19 1636.583 2354.674 20 1645.875 2368.044 21 1658.292 2385.909 22 1690.980 2432.941 23 3184.734 4582.116 24 3201.573 4606.344 25 3209.613 4617.911 26 3225.108 4640.206 27 3253.246 4680.689 28 3270.955 4706.168 29 3290.533 4734.338 30 4111.041 5914.863 Warning: used thermodynamic relations are not appropriate for low frequency modes. ==> Components <== Entropy, S Electronic S 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] (multiplicity = 1) Translational S 38.198 [cal/(mol K)] 159.821 [J/(mol K)] 0.06087276 [mEh/K] (mol. weight = 60.0575 [u], P = 101325.00 [Pa]) Rotational S 24.425 [cal/(mol K)] 102.196 [J/(mol K)] 0.03892440 [mEh/K] (symmetry no. = 1) Vibrational S 7.803 [cal/(mol K)] 32.649 [J/(mol K)] 0.01243524 [mEh/K] Total S 70.427 [cal/(mol K)] 294.666 [J/(mol K)] 0.11223240 [mEh/K] Constant volume heat capacity, Cv Electronic Cv 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Rotational Cv 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cv 10.937 [cal/(mol K)] 45.762 [J/(mol K)] 0.01742997 [mEh/K] Total Cv 16.899 [cal/(mol K)] 70.706 [J/(mol K)] 0.02693042 [mEh/K] Constant pressure heat capacity, Cp Electronic Cp 0.000 [cal/(mol K)] 0.000 [J/(mol K)] 0.00000000 [mEh/K] Translational Cp 4.968 [cal/(mol K)] 20.786 [J/(mol K)] 0.00791704 [mEh/K] Rotational Cp 2.981 [cal/(mol K)] 12.472 [J/(mol K)] 0.00475022 [mEh/K] Vibrational Cp 10.937 [cal/(mol K)] 45.762 [J/(mol K)] 0.01742997 [mEh/K] Total Cp 18.886 [cal/(mol K)] 79.020 [J/(mol K)] 0.03009723 [mEh/K] ==> Energy Analysis <== Raw electronic energy, E0 Total E0, Electronic energy at well bottom at 0 [K] -193.10428077 [Eh] Zero-point energy, ZPE_vib = Sum_i nu_i / 2 Electronic ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Rotational ZPE 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Vibrational ZPE 73.577 [kcal/mol] 307.845 [kJ/mol] 0.11725198 [Eh] 25733.831 [cm^-1] Correction ZPE 73.577 [kcal/mol] 307.845 [kJ/mol] 0.11725198 [Eh] 25733.831 [cm^-1] Total ZPE, Electronic energy at 0 [K] -192.98702880 [Eh] Thermal Energy, E (includes ZPE) Electronic E 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Rotational E 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational E 75.014 [kcal/mol] 313.859 [kJ/mol] 0.11954270 [Eh] Correction E 76.792 [kcal/mol] 321.296 [kJ/mol] 0.12237525 [Eh] Total E, Electronic energy at 298.15 [K] -192.98190552 [Eh] Enthalpy, H_trans = E_trans + k_B * T Electronic H 0.000 [kcal/mol] 0.000 [kJ/mol] 0.00000000 [Eh] Translational H 1.481 [kcal/mol] 6.197 [kJ/mol] 0.00236046 [Eh] Rotational H 0.889 [kcal/mol] 3.718 [kJ/mol] 0.00141628 [Eh] Vibrational H 75.014 [kcal/mol] 313.859 [kJ/mol] 0.11954270 [Eh] Correction H 77.384 [kcal/mol] 323.775 [kJ/mol] 0.12331944 [Eh] Total H, Enthalpy at 298.15 [K] -192.98096133 [Eh] Gibbs free energy, G = H - T * S Electronic G -0.000 [kcal/mol] -0.000 [kJ/mol] -0.00000000 [Eh] Translational G -9.908 [kcal/mol] -41.453 [kJ/mol] -0.01578875 [Eh] Rotational G -6.394 [kcal/mol] -26.751 [kJ/mol] -0.01018903 [Eh] Vibrational G 72.688 [kcal/mol] 304.125 [kJ/mol] 0.11583513 [Eh] Correction G 56.386 [kcal/mol] 235.920 [kJ/mol] 0.08985735 [Eh] Total G, Free enthalpy at 298.15 [K] -193.01442342 [Eh] *** Psi4 exiting successfully. 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