----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.1a2.dev101 Git: Rev {work27} b35ffe8 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: Monday, 05 December 2016 01:14PM Process ID: 25748 PSIDATADIR: /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- molecule { 0 1 C 30.11940 -21.09390 -0.00000 H 30.67060 -20.15740 -0.00000 C 28.72490 -21.08260 0.00000 H 28.18310 -20.14070 0.00010 C 28.04530 -22.30360 0.00010 H 26.96040 -22.34880 0.00010 C 28.80450 -23.47970 0.00000 H 28.31290 -24.45090 0.00010 N 30.14530 -23.51210 -0.00010 C 30.79300 -22.32940 -0.00010 N 32.96400 -23.51780 0.00060 C 34.30200 -23.25620 0.00080 H 35.00780 -24.07930 0.00120 C 34.65530 -21.92070 0.00050 H 35.64470 -21.48280 0.00050 S 33.24870 -20.95260 -0.00010 C 32.26780 -22.39340 0.00010 } set freeze_core true set basis 6-31+g* energy('mp3') e_scf = psi4.get_variable('SCF TOTAL ENERGY') ce_mp2 = psi4.get_variable('MP2 CORRELATION ENERGY') ce_mp3 = psi4.get_variable('MP3 CORRELATION ENERGY') mp3_basis = psi4.get_global_option("BASIS") clean() cbs_basis = 'aug-cc-pv[dt]z' energy(cbs, scf_wfn='scf', corl_wfn='mp2', corl_basis=cbs_basis, corl_scheme=corl_xtpl_helgaker_2) -------------------------------------------------------------------------- --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, and Andy Simmonett RHF Reference 1 Threads, 524 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.391295690092 1.103102914169 -0.000139607816 12.000000000000 H -0.840095690092 2.039602914169 -0.000139607816 1.007825032070 C -2.785795690092 1.114402914169 -0.000139607816 12.000000000000 H -3.327595690092 2.056302914169 -0.000039607816 1.007825032070 C -3.465395690092 -0.106597085831 -0.000039607816 12.000000000000 H -4.550295690092 -0.151797085831 -0.000039607816 1.007825032070 C -2.706195690092 -1.282697085831 -0.000139607816 12.000000000000 H -3.197795690092 -2.253897085831 -0.000039607816 1.007825032070 N -1.365395690092 -1.315097085831 -0.000239607816 14.003074004780 C -0.717695690092 -0.132397085831 -0.000239607816 12.000000000000 N 1.453304309908 -1.320797085831 0.000460392184 14.003074004780 C 2.791304309908 -1.059197085831 0.000660392184 12.000000000000 H 3.497104309908 -1.882297085831 0.001060392184 1.007825032070 C 3.144604309908 0.276302914169 0.000360392184 12.000000000000 H 4.134004309908 0.714202914169 0.000360392184 1.007825032070 S 1.738004309908 1.244402914169 -0.000239607816 31.972070999000 C 0.757104309908 -0.196397085831 -0.000039607816 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.09416 B = 0.02108 C = 0.01722 [cm^-1] Rotational constants: A = 2822.92964 B = 631.98845 C = 516.38242 [MHz] Nuclear repulsion = 624.721379231762285 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> Algorithm <== SCF Algorithm Type is PK. 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 /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/6-31pgs.gbs Number of shells: 102 Number of basis function: 225 Number of Cartesian functions: 225 Spherical Harmonics?: false Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 225 225 0 0 0 0 ------------------------------------------------------- Total 225 225 42 42 42 0 ------------------------------------------------------- ==> Integral Setup <== Using integral reordering PK algorithm. Sizing the integral batches needed. Building batch lookup table. Calculation information: Number of atoms: 17 Number of AO shells: 102 Number of primitives: 223 Number of atomic orbitals: 225 Number of basis functions: 225 Integral cutoff 1.00e-12 Number of threads: 1 Batch 1 pq = [ 0, 9405] index = [ 0,44231715] size = 44231715 Batch 2 pq = [ 9405, 13301] index = [ 44231715,88464951] size = 44233236 Batch 3 pq = [ 13301, 16290] index = [ 88464951,132690195] size = 44225244 Batch 4 pq = [ 16290, 18810] index = [ 132690195,176917455] size = 44227260 Batch 5 pq = [ 18810, 21030] index = [ 176917455,221140965] size = 44223510 Batch 6 pq = [ 21030, 23037] index = [ 221140965,265363203] size = 44222238 Batch 7 pq = [ 23037, 24883] index = [ 265363203,309594286] size = 44231083 Batch 8 pq = [ 24883, 25425] index = [ 309594286,323228025] size = 13633739 Task number: 30 Buffer size: 11059200 Buffer per thread: 2 We computed 17558149 shell quartets total. Whereas there are 13799631 unique shell quartets. 27.24 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory (MB): 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 1.0716215753E-06. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter 0: -820.38038660849588 -8.20380e+02 2.90758e-02 @RHF iter 1: -812.59549399315893 7.78489e+00 2.35817e-03 @RHF iter 2: -812.77827663908795 -1.82783e-01 1.42267e-03 DIIS @RHF iter 3: -812.82518758989556 -4.69110e-02 4.21539e-04 DIIS @RHF iter 4: -812.83453358753184 -9.34600e-03 1.82176e-04 DIIS @RHF iter 5: -812.83628495291998 -1.75137e-03 7.53729e-05 DIIS @RHF iter 6: -812.83673107516847 -4.46122e-04 3.05213e-05 DIIS @RHF iter 7: -812.83680776344772 -7.66883e-05 1.29038e-05 DIIS @RHF iter 8: -812.83682153162431 -1.37682e-05 5.01226e-06 DIIS @RHF iter 9: -812.83682414647615 -2.61485e-06 1.92053e-06 DIIS @RHF iter 10: -812.83682452425103 -3.77775e-07 9.56192e-07 DIIS @RHF iter 11: -812.83682459041643 -6.61654e-08 2.72442e-07 DIIS @RHF iter 12: -812.83682459475199 -4.33556e-09 1.08514e-07 DIIS @RHF iter 13: -812.83682459566580 -9.13815e-10 4.23812e-08 DIIS @RHF iter 14: -812.83682459581883 -1.53022e-10 1.75225e-08 DIIS @RHF iter 15: -812.83682459586134 -4.25189e-11 7.54257e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -91.993730 2A -15.584153 3A -15.583096 4A -11.323286 5A -11.307233 6A -11.289226 7A -11.278356 8A -11.276419 9A -11.276285 10A -11.263650 11A -11.258911 12A -9.003630 13A -6.686111 14A -6.685247 15A -6.683673 16A -1.292943 17A -1.261733 18A -1.100812 19A -1.075520 20A -1.070092 21A -0.991975 22A -0.881238 23A -0.872586 24A -0.796896 25A -0.770600 26A -0.713856 27A -0.685084 28A -0.672172 29A -0.648781 30A -0.600796 31A -0.582457 32A -0.580695 33A -0.572083 34A -0.537552 35A -0.535939 36A -0.506964 37A -0.436535 38A -0.422933 39A -0.403933 40A -0.386256 41A -0.379700 42A -0.310709 Virtual: 43A 0.051629 44A 0.062351 45A 0.065063 46A 0.078185 47A 0.086771 48A 0.088549 49A 0.092242 50A 0.102294 51A 0.109080 52A 0.112647 53A 0.114978 54A 0.125804 55A 0.129457 56A 0.135595 57A 0.139576 58A 0.151912 59A 0.153740 60A 0.155961 61A 0.171844 62A 0.174067 63A 0.189769 64A 0.200522 65A 0.203399 66A 0.204991 67A 0.212275 68A 0.213601 69A 0.225381 70A 0.227422 71A 0.238902 72A 0.245330 73A 0.251607 74A 0.253801 75A 0.257649 76A 0.267196 77A 0.278557 78A 0.287334 79A 0.291993 80A 0.298433 81A 0.308243 82A 0.317971 83A 0.330636 84A 0.332834 85A 0.341962 86A 0.358036 87A 0.362821 88A 0.366214 89A 0.376821 90A 0.387715 91A 0.388529 92A 0.402626 93A 0.408061 94A 0.421320 95A 0.432064 96A 0.448963 97A 0.455654 98A 0.459768 99A 0.473304 100A 0.476274 101A 0.493093 102A 0.539323 103A 0.556265 104A 0.569565 105A 0.600961 106A 0.625360 107A 0.671610 108A 0.688854 109A 0.714922 110A 0.760207 111A 0.785561 112A 0.808645 113A 0.818355 114A 0.864325 115A 0.871645 116A 0.891568 117A 0.892293 118A 0.897481 119A 0.906274 120A 0.939172 121A 0.959125 122A 0.959666 123A 0.963915 124A 0.988479 125A 0.991024 126A 1.004872 127A 1.032211 128A 1.051344 129A 1.078440 130A 1.105580 131A 1.126047 132A 1.134421 133A 1.162569 134A 1.165344 135A 1.170690 136A 1.186039 137A 1.208924 138A 1.210963 139A 1.242858 140A 1.255272 141A 1.271579 142A 1.273256 143A 1.295982 144A 1.325581 145A 1.326988 146A 1.329187 147A 1.351627 148A 1.364483 149A 1.381316 150A 1.382489 151A 1.400468 152A 1.412422 153A 1.462430 154A 1.471780 155A 1.488937 156A 1.495996 157A 1.505843 158A 1.549197 159A 1.568156 160A 1.592556 161A 1.641084 162A 1.660370 163A 1.685923 164A 1.692316 165A 1.731714 166A 1.737217 167A 1.749847 168A 1.780539 169A 1.786610 170A 1.853541 171A 1.904692 172A 1.963585 173A 2.007168 174A 2.074322 175A 2.083075 176A 2.122591 177A 2.163811 178A 2.220727 179A 2.227419 180A 2.269373 181A 2.285518 182A 2.324583 183A 2.355470 184A 2.395177 185A 2.444427 186A 2.462905 187A 2.486736 188A 2.488774 189A 2.533231 190A 2.551472 191A 2.559111 192A 2.614702 193A 2.629124 194A 2.630602 195A 2.651514 196A 2.705721 197A 2.711657 198A 2.796770 199A 2.836494 200A 2.869662 201A 2.940671 202A 2.955340 203A 3.018014 204A 3.019765 205A 3.042853 206A 3.076991 207A 3.121720 208A 3.180807 209A 3.196172 210A 3.286989 211A 3.347846 212A 3.426275 213A 3.574107 214A 3.776227 215A 4.375287 216A 4.579312 217A 4.644677 218A 4.665403 219A 4.714235 220A 4.760877 221A 4.779781 222A 4.818817 223A 4.861694 224A 5.004137 225A 5.107856 Final Occupation by Irrep: A DOCC [ 42 ] Energy converged. @RHF Final Energy: -812.83682459586134 => Energetics <= Nuclear Repulsion Energy = 624.7213792317622847 One-Electron Energy = -2351.9487154920534522 Two-Electron Energy = 914.3905116644298232 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -812.8368245958613443 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. 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: -3.9711 Y: 0.5300 Z: 0.0011 Electronic Dipole Moment: (a.u.) X: 3.6154 Y: 0.6759 Z: -0.0011 Dipole Moment: (a.u.) X: -0.3557 Y: 1.2059 Z: 0.0000 Total: 1.2573 Dipole Moment: (Debye) X: -0.9041 Y: 3.0651 Z: 0.0001 Total: 3.1957 MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of atoms: 17 Number of AO shells: 102 Number of SO shells: 102 Number of primitives: 223 Number of atomic orbitals: 225 Number of basis functions: 225 Number of irreps: 1 Integral cutoff 0.00e+00 Number of functions per irrep: [ 225 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 322675814 non-zero two-electron integrals. Stored in file 33. *** tstart() called on psinet *** at Mon Dec 5 13:16:27 2016 Options: ---------------------------------------------------------------------------- ACTIVE => [ ] BASIS_RELATIVISTIC => (empty) BENCH => 0 CACHELEVEL => 2 CCL_ENERGY => FALSE CC_DIIS_MAX_VECS => 6 CC_DIIS_MIN_VECS => 2 CC_MAXITER => 50 CC_TYPE => CONV CEPA_OS_SCALE => 1.27 CEPA_SOS_SCALE => 1.3 CEPA_SS_SCALE => 1.13 CEPA_TYPE => CEPA0 CI_TYPE => CONV CUBEPROP_BASIS_FUNCTIONS => [ ] CUBEPROP_FILEPATH => . CUBEPROP_ORBITALS => [ ] CUBEPROP_TASKS => [ ] CUBIC_BASIS_TOLERANCE => 1e-12 CUBIC_BLOCK_MAX_POINTS => 1000 CUBIC_GRID_OVERAGE => [ ] CUBIC_GRID_SPACING => [ ] CUTOFF => 14 DEBUG => 0 DERTYPE => NONE DF_BASIS_CC => (empty) DIE_IF_NOT_CONVERGED => TRUE DKH_ORDER => 2 DOCC => [ ] DO_DIIS => TRUE DO_LEVEL_SHIFT => TRUE DO_SCS => FALSE ! DO_SOS => FALSE ! E3_SCALE => 0.25 EA_POLES => FALSE EKT_EA => FALSE EKT_IP => FALSE EP_EA_POLES => FALSE EP_IP_POLES => FALSE EP_MAXITER => 30 EXTERNAL_POTENTIAL_SYMMETRY => FALSE E_CONVERGENCE => 1e-06 ! FREEZE_CORE => TRUE ! FROZEN_DOCC => [ ] FROZEN_UOCC => [ ] INTEGRAL_PACKAGE => LIBINT IP_POLES => FALSE LEVEL_SHIFT => 0.02 LINEQ_SOLVER => CDGESV LITERAL_CFOUR => (empty) MAT_NUM_COLUMN_PRINT => 5 MAX_MOGRAD_CONVERGENCE => 0.001 MOGRAD_DAMPING => 1 MO_DIIS_NUM_VECS => 6 MO_MAXITER => 50 MO_READ => FALSE MO_STEP_MAX => 0.5 MO_WRITE => FALSE MP2_OS_SCALE => 1.2 MP2_SOS_SCALE => 1.3 MP2_SOS_SCALE2 => 1.2 MP2_SS_SCALE => 0.333333 MP2_TYPE => DF MP_TYPE => CONV NAT_ORBS => FALSE NUM_FROZEN_DOCC => 0 NUM_FROZEN_UOCC => 0 OCC_ORBS_PRINT => FALSE OEPROP => FALSE OPT_METHOD => ORB_RESP ORB_OPT => FALSE ! ORB_RESP_SOLVER => PCG ORTH_TYPE => MGS PCG_BETA_TYPE => FLETCHER_REEVES PCG_CONVERGENCE => 1e-06 PCG_MAXITER => 30 PCM => FALSE PCM_SCF_TYPE => TOTAL PRINT => 1 PRINT_NOONS => 3 PROPERTIES => [ ] PROPERTIES_ORIGIN => [ ] PUREAM => TRUE QC_MODULE => (empty) RAS1 => [ ] RAS2 => [ ] RAS3 => [ ] RAS4 => [ ] RELATIVISTIC => NO RELAXED => TRUE RESTRICTED_DOCC => [ ] RESTRICTED_UOCC => [ ] RMS_MOGRAD_CONVERGENCE => 1e-06 RUN_CCTRANSORT => TRUE R_CONVERGENCE => 1e-05 SCS_TYPE => SCS SOCC => [ ] SOS_TYPE => SOS SYMMETRIZE => TRUE TPDM_ABCD_TYPE => DIRECT UNITS => ANGSTROMS WFN => SCF WFN_TYPE => OMP3 ! WRITER_FILE_LABEL => (empty) ============================================================================== ============================================================================== ============================================================================== MP3 Program Written by Ugur Bozkaya, Latest Revision June 25, 2014. ============================================================================== ============================================================================== ============================================================================== RMS orbital gradient is changed to : 1.00e-05 MAX orbital gradient is changed to : 3.16e-04 MO spaces per irreps... IRREP FC OCC VIR FV ============================== A 15 27 183 0 ============================== Computing MP2 energy using SCF MOs (Canonical MP2)... ============================================================================== Nuclear Repulsion Energy (a.u.) : 624.72137923176228 SCF Energy (a.u.) : -812.83682459586134 REF Energy (a.u.) : -812.83682459586134 Alpha-Alpha Contribution (a.u.) : -0.20489578891129 Alpha-Beta Contribution (a.u.) : -1.07265618484776 Beta-Beta Contribution (a.u.) : -0.20489578891129 Scaled_SS Correlation Energy (a.u.): -0.13659719260753 Scaled_OS Correlation Energy (a.u.): -1.28718742181731 SCS-MP2 Total Energy (a.u.) : -814.26060921028613 SOS-MP2 Total Energy (a.u.) : -814.23127763616344 SCSN-MP2 Total Energy (a.u.) : -813.55805777282899 SCS-MP2-VDW Total Energy (a.u.) : -814.41472030137777 SOS-PI-MP2 Total Energy (a.u.) : -814.33854325464824 MP2 Correlation Energy (a.u.) : -1.48244776267034 MP2 Total Energy (a.u.) : -814.31927235853163 ============================================================================== Computing MP3 energy using SCF MOs (Canonical MP3)... ============================================================================== Nuclear Repulsion Energy (a.u.) : 624.72137923176228 SCF Energy (a.u.) : -812.83682459586134 REF Energy (a.u.) : -812.83682459586134 Alpha-Alpha Contribution (a.u.) : -0.18495919975151 Alpha-Beta Contribution (a.u.) : -1.13405085005016 Beta-Beta Contribution (a.u.) : -0.18495919975151 MP2.5 Correlation Energy (a.u.) : -1.49320850611173 MP2.5 Total Energy (a.u.) : -814.33003310197307 SCS-MP3 Total Energy (a.u.) : -814.26598958200680 SOS-MP3 Total Energy (a.u.) : -814.23665800788422 SCSN-MP3 Total Energy (a.u.) : -813.56343814454976 SCS-MP3-VDW Total Energy (a.u.) : -814.42010067309843 SOS-PI-MP3 Total Energy (a.u.) : -814.34392362636891 3rd Order Energy (a.u.) : -0.02152148688288 MP3 Correlation Energy (a.u.) : -1.50396924955318 MP3 Total Energy (a.u.) : -814.34079384541451 ============================================================================== *** tstop() called on psinet at Mon Dec 5 13:24:20 2016 Module time: user time = 376.66 seconds = 6.28 minutes system time = 56.34 seconds = 0.94 minutes total time = 473 seconds = 7.88 minutes Total time: user time = 376.66 seconds = 6.28 minutes system time = 56.34 seconds = 0.94 minutes total time = 473 seconds = 7.88 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // CBS Setup: custom function // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // CBS Computation: SCF / AUG-CC-PVTZ // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.391295690092 1.103102914169 -0.000139607816 12.000000000000 H -0.840095690092 2.039602914169 -0.000139607816 1.007825032070 C -2.785795690092 1.114402914169 -0.000139607816 12.000000000000 H -3.327595690092 2.056302914169 -0.000039607816 1.007825032070 C -3.465395690092 -0.106597085831 -0.000039607816 12.000000000000 H -4.550295690092 -0.151797085831 -0.000039607816 1.007825032070 C -2.706195690092 -1.282697085831 -0.000139607816 12.000000000000 H -3.197795690092 -2.253897085831 -0.000039607816 1.007825032070 N -1.365395690092 -1.315097085831 -0.000239607816 14.003074004780 C -0.717695690092 -0.132397085831 -0.000239607816 12.000000000000 N 1.453304309908 -1.320797085831 0.000460392184 14.003074004780 C 2.791304309908 -1.059197085831 0.000660392184 12.000000000000 H 3.497104309908 -1.882297085831 0.001060392184 1.007825032070 C 3.144604309908 0.276302914169 0.000360392184 12.000000000000 H 4.134004309908 0.714202914169 0.000360392184 1.007825032070 S 1.738004309908 1.244402914169 -0.000239607816 31.972070999000 C 0.757104309908 -0.196397085831 -0.000039607816 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.09416 B = 0.02108 C = 0.01722 [cm^-1] Rotational constants: A = 2822.92964 B = 631.98845 C = 516.38242 [MHz] Nuclear repulsion = 624.721379231762285 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvtz.gbs Number of shells: 210 Number of basis function: 648 Number of Cartesian functions: 759 Spherical Harmonics?: true Max angular momentum: 3 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 648 648 0 0 0 0 ------------------------------------------------------- Total 648 648 42 42 42 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 375 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs Number of shells: 426 Number of basis function: 1462 Number of Cartesian functions: 1820 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.2470015931E-06. 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: -817.00677014425673 -8.17007e+02 9.44631e-03 @DF-RHF iter 1: -812.69608205601867 4.31069e+00 9.59502e-04 @DF-RHF iter 2: -812.92757565592717 -2.31494e-01 5.06975e-04 DIIS @DF-RHF iter 3: -812.98071412388686 -5.31385e-02 2.34179e-04 DIIS @DF-RHF iter 4: -812.99677780712921 -1.60637e-02 5.25014e-05 DIIS @DF-RHF iter 5: -812.99821639961601 -1.43859e-03 2.36728e-05 DIIS @DF-RHF iter 6: -812.99857301458155 -3.56615e-04 1.01102e-05 DIIS @DF-RHF iter 7: -812.99869190533514 -1.18891e-04 4.44797e-06 DIIS @DF-RHF iter 8: -812.99870649278273 -1.45874e-05 1.85613e-06 DIIS @DF-RHF iter 9: -812.99870950861418 -3.01583e-06 6.20442e-07 DIIS @DF-RHF iter 10: -812.99870982580887 -3.17195e-07 2.63849e-07 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -92.000933 2A -15.573897 3A -15.572627 4A -11.317571 5A -11.301340 6A -11.283587 7A -11.272822 8A -11.269825 9A -11.269691 10A -11.256445 11A -11.252038 12A -9.001659 13A -6.682563 14A -6.682076 15A -6.681368 16A -1.287395 17A -1.256538 18A -1.096719 19A -1.070273 20A -1.065218 21A -0.987279 22A -0.877560 23A -0.869111 24A -0.793483 25A -0.766872 26A -0.710439 27A -0.681599 28A -0.669245 29A -0.645402 30A -0.597347 31A -0.580155 32A -0.578998 33A -0.568262 34A -0.535737 35A -0.534087 36A -0.503633 37A -0.435448 38A -0.422008 39A -0.402720 40A -0.385311 41A -0.378868 42A -0.309086 Virtual: 43A 0.024701 44A 0.028684 45A 0.034461 46A 0.043152 47A 0.044641 48A 0.050650 49A 0.056712 50A 0.078500 51A 0.082669 52A 0.084320 53A 0.088183 54A 0.092083 55A 0.095118 56A 0.103095 57A 0.104466 58A 0.110184 59A 0.112675 60A 0.113700 61A 0.119683 62A 0.121256 63A 0.121275 64A 0.126266 65A 0.132271 66A 0.134172 67A 0.136792 68A 0.142916 69A 0.149971 70A 0.156149 71A 0.156762 72A 0.162247 73A 0.166347 74A 0.172295 75A 0.178328 76A 0.187159 77A 0.188456 78A 0.191522 79A 0.203107 80A 0.205080 81A 0.213583 82A 0.216716 83A 0.223559 84A 0.224756 85A 0.231871 86A 0.237741 87A 0.246565 88A 0.253373 89A 0.255730 90A 0.261157 91A 0.264972 92A 0.272788 93A 0.275180 94A 0.284608 95A 0.287821 96A 0.299847 97A 0.300784 98A 0.303291 99A 0.308785 100A 0.312816 101A 0.314278 102A 0.317744 103A 0.324308 104A 0.327032 105A 0.328452 106A 0.341892 107A 0.343837 108A 0.348703 109A 0.351983 110A 0.363564 111A 0.364728 112A 0.369111 113A 0.380623 114A 0.393823 115A 0.399270 116A 0.401541 117A 0.408650 118A 0.415108 119A 0.417089 120A 0.427441 121A 0.430201 122A 0.433583 123A 0.435918 124A 0.439123 125A 0.441724 126A 0.445562 127A 0.448469 128A 0.455436 129A 0.459021 130A 0.459054 131A 0.461935 132A 0.467486 133A 0.472550 134A 0.480247 135A 0.483605 136A 0.483957 137A 0.491159 138A 0.494027 139A 0.502090 140A 0.506037 141A 0.508931 142A 0.513215 143A 0.522541 144A 0.530270 145A 0.538211 146A 0.538358 147A 0.540589 148A 0.548825 149A 0.551306 150A 0.557748 151A 0.559519 152A 0.564481 153A 0.564769 154A 0.572652 155A 0.578548 156A 0.579743 157A 0.587398 158A 0.609341 159A 0.613839 160A 0.617300 161A 0.618536 162A 0.630458 163A 0.640336 164A 0.644135 165A 0.652734 166A 0.654988 167A 0.657702 168A 0.659007 169A 0.679021 170A 0.685151 171A 0.686439 172A 0.691034 173A 0.699170 174A 0.713331 175A 0.720343 176A 0.724753 177A 0.738438 178A 0.748791 179A 0.749267 180A 0.752815 181A 0.760030 182A 0.767745 183A 0.776273 184A 0.780493 185A 0.785533 186A 0.801685 187A 0.803623 188A 0.806208 189A 0.812955 190A 0.819248 191A 0.822339 192A 0.824701 193A 0.829663 194A 0.834972 195A 0.847693 196A 0.863329 197A 0.866850 198A 0.870629 199A 0.873818 200A 0.875887 201A 0.877164 202A 0.892244 203A 0.901611 204A 0.902850 205A 0.906505 206A 0.914668 207A 0.921419 208A 0.933015 209A 0.934840 210A 0.944014 211A 0.945971 212A 0.955211 213A 0.955840 214A 0.959830 215A 0.963086 216A 0.967167 217A 0.975634 218A 0.976667 219A 0.990813 220A 1.001056 221A 1.001878 222A 1.005746 223A 1.011927 224A 1.017410 225A 1.025068 226A 1.027889 227A 1.036771 228A 1.042844 229A 1.047116 230A 1.049973 231A 1.050215 232A 1.059120 233A 1.064005 234A 1.068622 235A 1.077938 236A 1.084152 237A 1.084631 238A 1.094747 239A 1.105186 240A 1.110412 241A 1.114791 242A 1.119504 243A 1.125380 244A 1.126336 245A 1.137600 246A 1.142122 247A 1.147347 248A 1.156774 249A 1.156804 250A 1.159138 251A 1.177824 252A 1.182476 253A 1.183960 254A 1.189651 255A 1.193250 256A 1.194516 257A 1.202226 258A 1.211875 259A 1.214198 260A 1.216411 261A 1.217253 262A 1.225501 263A 1.235690 264A 1.235832 265A 1.249126 266A 1.261000 267A 1.263681 268A 1.268918 269A 1.271552 270A 1.278972 271A 1.295349 272A 1.303233 273A 1.305155 274A 1.330286 275A 1.339138 276A 1.340264 277A 1.353822 278A 1.361236 279A 1.375782 280A 1.376990 281A 1.389077 282A 1.396785 283A 1.411891 284A 1.430955 285A 1.431679 286A 1.440591 287A 1.462729 288A 1.466304 289A 1.473773 290A 1.489772 291A 1.500699 292A 1.503133 293A 1.508360 294A 1.522833 295A 1.530117 296A 1.543874 297A 1.550980 298A 1.559357 299A 1.563999 300A 1.567919 301A 1.581912 302A 1.585550 303A 1.605341 304A 1.619230 305A 1.619297 306A 1.645208 307A 1.648238 308A 1.658758 309A 1.662587 310A 1.673981 311A 1.685596 312A 1.692414 313A 1.696502 314A 1.698616 315A 1.724882 316A 1.733423 317A 1.743419 318A 1.745790 319A 1.763866 320A 1.767403 321A 1.778730 322A 1.792114 323A 1.792664 324A 1.802793 325A 1.804908 326A 1.809597 327A 1.827651 328A 1.829616 329A 1.853063 330A 1.856010 331A 1.868691 332A 1.874039 333A 1.883203 334A 1.888946 335A 1.898888 336A 1.908077 337A 1.915218 338A 1.926122 339A 1.928636 340A 1.942956 341A 1.953742 342A 1.960069 343A 1.963734 344A 1.978716 345A 1.997517 346A 2.004006 347A 2.008614 348A 2.026676 349A 2.040964 350A 2.049748 351A 2.059063 352A 2.065104 353A 2.067361 354A 2.072678 355A 2.079588 356A 2.085067 357A 2.118696 358A 2.119969 359A 2.139977 360A 2.140635 361A 2.154501 362A 2.168539 363A 2.174747 364A 2.185341 365A 2.197074 366A 2.198100 367A 2.211193 368A 2.224463 369A 2.224675 370A 2.236544 371A 2.250137 372A 2.258012 373A 2.258516 374A 2.268362 375A 2.285345 376A 2.299560 377A 2.303005 378A 2.316801 379A 2.327052 380A 2.336416 381A 2.363535 382A 2.374598 383A 2.393860 384A 2.399610 385A 2.402598 386A 2.434429 387A 2.434578 388A 2.443984 389A 2.463181 390A 2.467419 391A 2.480348 392A 2.484965 393A 2.489687 394A 2.501521 395A 2.521199 396A 2.533018 397A 2.561214 398A 2.565629 399A 2.574499 400A 2.594525 401A 2.628995 402A 2.634794 403A 2.637180 404A 2.650004 405A 2.669887 406A 2.671487 407A 2.692467 408A 2.713778 409A 2.737847 410A 2.748355 411A 2.784147 412A 2.816599 413A 2.833122 414A 2.835842 415A 2.847570 416A 2.868451 417A 2.882271 418A 2.885438 419A 2.948944 420A 2.984631 421A 2.996440 422A 3.022134 423A 3.033440 424A 3.055843 425A 3.068428 426A 3.076376 427A 3.121989 428A 3.146843 429A 3.147005 430A 3.153366 431A 3.190570 432A 3.227135 433A 3.232580 434A 3.245954 435A 3.257233 436A 3.272937 437A 3.276751 438A 3.294195 439A 3.304759 440A 3.330007 441A 3.339060 442A 3.344220 443A 3.357562 444A 3.377422 445A 3.389837 446A 3.402219 447A 3.418973 448A 3.429323 449A 3.431244 450A 3.469680 451A 3.480102 452A 3.488552 453A 3.507892 454A 3.514394 455A 3.515825 456A 3.533143 457A 3.541869 458A 3.563326 459A 3.575026 460A 3.576920 461A 3.585071 462A 3.595926 463A 3.615780 464A 3.618994 465A 3.627680 466A 3.635462 467A 3.669320 468A 3.673707 469A 3.683292 470A 3.699160 471A 3.714006 472A 3.728548 473A 3.736668 474A 3.755043 475A 3.757614 476A 3.780604 477A 3.787216 478A 3.800118 479A 3.810853 480A 3.824633 481A 3.825025 482A 3.846466 483A 3.852299 484A 3.870408 485A 3.887203 486A 3.887528 487A 3.903095 488A 3.906790 489A 3.910122 490A 3.917608 491A 3.925652 492A 3.934536 493A 3.941757 494A 3.943617 495A 3.980861 496A 3.982228 497A 3.993228 498A 4.003244 499A 4.022481 500A 4.040473 501A 4.048108 502A 4.052681 503A 4.082682 504A 4.097602 505A 4.099234 506A 4.100831 507A 4.125672 508A 4.129577 509A 4.141318 510A 4.154869 511A 4.161372 512A 4.165773 513A 4.178446 514A 4.183470 515A 4.201316 516A 4.209251 517A 4.233417 518A 4.237321 519A 4.251673 520A 4.260508 521A 4.272855 522A 4.291561 523A 4.305004 524A 4.317743 525A 4.321425 526A 4.338516 527A 4.353884 528A 4.365676 529A 4.373480 530A 4.388758 531A 4.395863 532A 4.424223 533A 4.435407 534A 4.445767 535A 4.457220 536A 4.476819 537A 4.483480 538A 4.488403 539A 4.507091 540A 4.537441 541A 4.579871 542A 4.596890 543A 4.615149 544A 4.627790 545A 4.646390 546A 4.654226 547A 4.679441 548A 4.689664 549A 4.706877 550A 4.719945 551A 4.737963 552A 4.757445 553A 4.769057 554A 4.793477 555A 4.813909 556A 4.849007 557A 4.851059 558A 4.877823 559A 4.897775 560A 4.913915 561A 4.923592 562A 4.931284 563A 4.936977 564A 4.951180 565A 4.978528 566A 4.992077 567A 4.993582 568A 5.027237 569A 5.060956 570A 5.064677 571A 5.078381 572A 5.089529 573A 5.092986 574A 5.118936 575A 5.139447 576A 5.165463 577A 5.180113 578A 5.185175 579A 5.188652 580A 5.246610 581A 5.261818 582A 5.264139 583A 5.281122 584A 5.322709 585A 5.341522 586A 5.371964 587A 5.382788 588A 5.409990 589A 5.467892 590A 5.485391 591A 5.505602 592A 5.541521 593A 5.546804 594A 5.593116 595A 5.612188 596A 5.613804 597A 5.645311 598A 5.670953 599A 5.702427 600A 5.703751 601A 5.724005 602A 5.735761 603A 5.773347 604A 5.813036 605A 5.844985 606A 5.853668 607A 5.868806 608A 5.895070 609A 5.907902 610A 5.926533 611A 5.966054 612A 5.991778 613A 6.028443 614A 6.071943 615A 6.142486 616A 6.150821 617A 6.160296 618A 6.206862 619A 6.267121 620A 6.308508 621A 6.366510 622A 6.486130 623A 6.513378 624A 6.594563 625A 6.603942 626A 6.634414 627A 6.716615 628A 6.729736 629A 6.761021 630A 6.812317 631A 6.894069 632A 6.957810 633A 7.033915 634A 7.067768 635A 7.092701 636A 7.128286 637A 7.418127 638A 9.247288 639A 15.431440 640A 16.138992 641A 16.293904 642A 16.362079 643A 17.005973 644A 18.025860 645A 18.735929 646A 19.265141 647A 19.610895 648A 20.652337 Final Occupation by Irrep: A DOCC [ 42 ] Energy converged. @DF-RHF Final Energy: -812.99870982580887 => Energetics <= Nuclear Repulsion Energy = 624.7213792317622847 One-Electron Energy = -2352.5860087129613021 Two-Electron Energy = 914.8659196553901438 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -812.9987098258088736 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. 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: -3.9711 Y: 0.5300 Z: 0.0011 Electronic Dipole Moment: (a.u.) X: 3.6304 Y: 0.6186 Z: -0.0010 Dipole Moment: (a.u.) X: -0.3408 Y: 1.1485 Z: 0.0000 Total: 1.1980 Dipole Moment: (Debye) X: -0.8661 Y: 2.9193 Z: 0.0001 Total: 3.0450 *** tstop() called on psinet at Mon Dec 5 13:25:53 2016 Module time: user time = 86.06 seconds = 1.43 minutes system time = 4.69 seconds = 0.08 minutes total time = 91 seconds = 1.52 minutes Total time: user time = 462.85 seconds = 7.71 minutes system time = 62.18 seconds = 1.04 minutes total time = 566 seconds = 9.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // CBS Computation: MP2 / AUG-CC-PVDZ // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.391295690092 1.103102914169 -0.000139607816 12.000000000000 H -0.840095690092 2.039602914169 -0.000139607816 1.007825032070 C -2.785795690092 1.114402914169 -0.000139607816 12.000000000000 H -3.327595690092 2.056302914169 -0.000039607816 1.007825032070 C -3.465395690092 -0.106597085831 -0.000039607816 12.000000000000 H -4.550295690092 -0.151797085831 -0.000039607816 1.007825032070 C -2.706195690092 -1.282697085831 -0.000139607816 12.000000000000 H -3.197795690092 -2.253897085831 -0.000039607816 1.007825032070 N -1.365395690092 -1.315097085831 -0.000239607816 14.003074004780 C -0.717695690092 -0.132397085831 -0.000239607816 12.000000000000 N 1.453304309908 -1.320797085831 0.000460392184 14.003074004780 C 2.791304309908 -1.059197085831 0.000660392184 12.000000000000 H 3.497104309908 -1.882297085831 0.001060392184 1.007825032070 C 3.144604309908 0.276302914169 0.000360392184 12.000000000000 H 4.134004309908 0.714202914169 0.000360392184 1.007825032070 S 1.738004309908 1.244402914169 -0.000239607816 31.972070999000 C 0.757104309908 -0.196397085831 -0.000039607816 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.09416 B = 0.02108 C = 0.01722 [cm^-1] Rotational constants: A = 2822.92964 B = 631.98845 C = 516.38242 [MHz] Nuclear repulsion = 624.721379231762285 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> 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 /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvdz.gbs Number of shells: 131 Number of basis function: 311 Number of Cartesian functions: 333 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 311 311 0 0 0 0 ------------------------------------------------------- Total 311 311 42 42 42 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 375 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvdz-jkfit.gbs Number of shells: 392 Number of basis function: 1180 Number of Cartesian functions: 1370 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.3055891969E-06. 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: -817.03286352603186 -8.17033e+02 1.95096e-02 @DF-RHF iter 1: -812.58988886621762 4.44297e+00 2.01157e-03 @DF-RHF iter 2: -812.80962161832929 -2.19733e-01 1.18654e-03 DIIS @DF-RHF iter 3: -812.87776319202806 -6.81416e-02 4.59631e-04 DIIS @DF-RHF iter 4: -812.89318875494826 -1.54256e-02 1.01271e-04 DIIS @DF-RHF iter 5: -812.89438196767014 -1.19321e-03 4.49787e-05 DIIS @DF-RHF iter 6: -812.89470701975722 -3.25052e-04 1.97787e-05 DIIS @DF-RHF iter 7: -812.89481102317268 -1.04003e-04 9.48283e-06 DIIS @DF-RHF iter 8: -812.89482576351975 -1.47403e-05 3.45314e-06 DIIS @DF-RHF iter 9: -812.89482849119599 -2.72768e-06 1.13106e-06 DIIS @DF-RHF iter 10: -812.89482874323994 -2.52044e-07 5.00921e-07 DIIS @DF-RHF iter 11: -812.89482879643526 -5.31953e-08 2.08754e-07 DIIS @DF-RHF iter 12: -812.89482880907281 -1.26375e-08 9.96193e-08 DIIS @DF-RHF iter 13: -812.89482881138520 -2.31239e-09 4.74752e-08 DIIS @DF-RHF iter 14: -812.89482881190600 -5.20799e-10 1.78801e-08 DIIS @DF-RHF iter 15: -812.89482881198273 -7.67386e-11 7.84175e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -92.001695 2A -15.582751 3A -15.581382 4A -11.322837 5A -11.306892 6A -11.290371 7A -11.279475 8A -11.275930 9A -11.275892 10A -11.262501 11A -11.258406 12A -9.004852 13A -6.686403 14A -6.685572 15A -6.683771 16A -1.291659 17A -1.260485 18A -1.099797 19A -1.074032 20A -1.068791 21A -0.990498 22A -0.880134 23A -0.871418 24A -0.795815 25A -0.768787 26A -0.712077 27A -0.683036 28A -0.670549 29A -0.646505 30A -0.598273 31A -0.580111 32A -0.579912 33A -0.569182 34A -0.535672 35A -0.534798 36A -0.504539 37A -0.435981 38A -0.422255 39A -0.402614 40A -0.385291 41A -0.378793 42A -0.308929 Virtual: 43A 0.030315 44A 0.035158 45A 0.041946 46A 0.051481 47A 0.052107 48A 0.053435 49A 0.066921 50A 0.086090 51A 0.097599 52A 0.098788 53A 0.105475 54A 0.113373 55A 0.115155 56A 0.123132 57A 0.124998 58A 0.129025 59A 0.130635 60A 0.138719 61A 0.142495 62A 0.144265 63A 0.147892 64A 0.151986 65A 0.157351 66A 0.157765 67A 0.163107 68A 0.171313 69A 0.178765 70A 0.182167 71A 0.188010 72A 0.192362 73A 0.195476 74A 0.206409 75A 0.207710 76A 0.219609 77A 0.222472 78A 0.227130 79A 0.228738 80A 0.243928 81A 0.260521 82A 0.264183 83A 0.273240 84A 0.278357 85A 0.279812 86A 0.279920 87A 0.293401 88A 0.304675 89A 0.317473 90A 0.321283 91A 0.321307 92A 0.330297 93A 0.341943 94A 0.343440 95A 0.349247 96A 0.356372 97A 0.365235 98A 0.369156 99A 0.369863 100A 0.374288 101A 0.382679 102A 0.387904 103A 0.396619 104A 0.404454 105A 0.412631 106A 0.415345 107A 0.424879 108A 0.430024 109A 0.437966 110A 0.449052 111A 0.462320 112A 0.475356 113A 0.481215 114A 0.484234 115A 0.491526 116A 0.497747 117A 0.511908 118A 0.521547 119A 0.535398 120A 0.542333 121A 0.544472 122A 0.558037 123A 0.574632 124A 0.580621 125A 0.587831 126A 0.590970 127A 0.594352 128A 0.602109 129A 0.621924 130A 0.624468 131A 0.632198 132A 0.635564 133A 0.643560 134A 0.647892 135A 0.657911 136A 0.665151 137A 0.675285 138A 0.676371 139A 0.689337 140A 0.692910 141A 0.695094 142A 0.703097 143A 0.707942 144A 0.708352 145A 0.717037 146A 0.727565 147A 0.727670 148A 0.739006 149A 0.755150 150A 0.757597 151A 0.768667 152A 0.770937 153A 0.772839 154A 0.793715 155A 0.804139 156A 0.808427 157A 0.817901 158A 0.822371 159A 0.844154 160A 0.849781 161A 0.854402 162A 0.855327 163A 0.883949 164A 0.887223 165A 0.889331 166A 0.897502 167A 0.902435 168A 0.912727 169A 0.921445 170A 0.925016 171A 0.933991 172A 0.941761 173A 0.944344 174A 0.966788 175A 0.983291 176A 0.983759 177A 1.002740 178A 1.004525 179A 1.020455 180A 1.024373 181A 1.034543 182A 1.041503 183A 1.047186 184A 1.060848 185A 1.089902 186A 1.100267 187A 1.112758 188A 1.131191 189A 1.133801 190A 1.152937 191A 1.163156 192A 1.173616 193A 1.184194 194A 1.196820 195A 1.231576 196A 1.238623 197A 1.259550 198A 1.263187 199A 1.271444 200A 1.280577 201A 1.298304 202A 1.318843 203A 1.354517 204A 1.361320 205A 1.369786 206A 1.389757 207A 1.407033 208A 1.434016 209A 1.439051 210A 1.488903 211A 1.499331 212A 1.519033 213A 1.526954 214A 1.537057 215A 1.543251 216A 1.574240 217A 1.591469 218A 1.596633 219A 1.601554 220A 1.616557 221A 1.617904 222A 1.639025 223A 1.651878 224A 1.655013 225A 1.671617 226A 1.678051 227A 1.703662 228A 1.724342 229A 1.729421 230A 1.746944 231A 1.751688 232A 1.768129 233A 1.792162 234A 1.799638 235A 1.817657 236A 1.820591 237A 1.831304 238A 1.835302 239A 1.839444 240A 1.857609 241A 1.873579 242A 1.897698 243A 1.917684 244A 1.924291 245A 1.940469 246A 1.951477 247A 1.977749 248A 1.985867 249A 2.034070 250A 2.055075 251A 2.067002 252A 2.078713 253A 2.086828 254A 2.099565 255A 2.105806 256A 2.116518 257A 2.136966 258A 2.157551 259A 2.162558 260A 2.176069 261A 2.205517 262A 2.209564 263A 2.212747 264A 2.220695 265A 2.270908 266A 2.281684 267A 2.291744 268A 2.338697 269A 2.346394 270A 2.351421 271A 2.386019 272A 2.409776 273A 2.417116 274A 2.449515 275A 2.451940 276A 2.475091 277A 2.507026 278A 2.537327 279A 2.545160 280A 2.578211 281A 2.625611 282A 2.666340 283A 2.700747 284A 2.733495 285A 2.742732 286A 2.760370 287A 2.769386 288A 2.831496 289A 2.836267 290A 2.861214 291A 2.878209 292A 2.921538 293A 2.923760 294A 2.967670 295A 2.990387 296A 3.042749 297A 3.056527 298A 3.120677 299A 3.129988 300A 3.156192 301A 3.220434 302A 3.261589 303A 3.308977 304A 3.390511 305A 3.415553 306A 3.536064 307A 3.624026 308A 3.658294 309A 3.755476 310A 3.983793 311A 4.410589 Final Occupation by Irrep: A DOCC [ 42 ] Energy converged. @DF-RHF Final Energy: -812.89482881198273 => Energetics <= Nuclear Repulsion Energy = 624.7213792317622847 One-Electron Energy = -2352.1350837119593962 Two-Electron Energy = 914.5188756682143776 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -812.8948288119827339 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. 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: -3.9711 Y: 0.5300 Z: 0.0011 Electronic Dipole Moment: (a.u.) X: 3.6263 Y: 0.6136 Z: -0.0010 Dipole Moment: (a.u.) X: -0.3449 Y: 1.1435 Z: 0.0000 Total: 1.1944 Dipole Moment: (Debye) X: -0.8766 Y: 2.9065 Z: 0.0001 Total: 3.0358 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Auxiliary Basis Set <= Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvdz-ri.gbs Number of shells: 302 Number of basis function: 950 Number of Cartesian functions: 1120 Spherical Harmonics?: true Max angular momentum: 3 -------------------------------------------------------- NBF = 311, NAUX = 950 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 15 42 27 269 269 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -812.8948288119827339 [Eh] Singles Energy = -0.0000000000057749 [Eh] Same-Spin Energy = -0.4296848223896853 [Eh] Opposite-Spin Energy = -1.1265169663773440 [Eh] Correlation Energy = -1.5562017887728041 [Eh] Total Energy = -814.4510306007555300 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1432282741298951 [Eh] SCS Opposite-Spin Energy = -1.3518203596528127 [Eh] SCS Correlation Energy = -1.4950486337884827 [Eh] SCS Total Energy = -814.3898774457711625 [Eh] ----------------------------------------------------------- *** tstop() called on psinet at Mon Dec 5 13:26:24 2016 Module time: user time = 29.24 seconds = 0.49 minutes system time = 1.64 seconds = 0.03 minutes total time = 31 seconds = 0.52 minutes Total time: user time = 492.09 seconds = 8.20 minutes system time = 64.05 seconds = 1.07 minutes total time = 597 seconds = 9.95 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // CBS Computation: MP2 / AUG-CC-PVTZ // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.391295690092 1.103102914169 -0.000139607816 12.000000000000 H -0.840095690092 2.039602914169 -0.000139607816 1.007825032070 C -2.785795690092 1.114402914169 -0.000139607816 12.000000000000 H -3.327595690092 2.056302914169 -0.000039607816 1.007825032070 C -3.465395690092 -0.106597085831 -0.000039607816 12.000000000000 H -4.550295690092 -0.151797085831 -0.000039607816 1.007825032070 C -2.706195690092 -1.282697085831 -0.000139607816 12.000000000000 H -3.197795690092 -2.253897085831 -0.000039607816 1.007825032070 N -1.365395690092 -1.315097085831 -0.000239607816 14.003074004780 C -0.717695690092 -0.132397085831 -0.000239607816 12.000000000000 N 1.453304309908 -1.320797085831 0.000460392184 14.003074004780 C 2.791304309908 -1.059197085831 0.000660392184 12.000000000000 H 3.497104309908 -1.882297085831 0.001060392184 1.007825032070 C 3.144604309908 0.276302914169 0.000360392184 12.000000000000 H 4.134004309908 0.714202914169 0.000360392184 1.007825032070 S 1.738004309908 1.244402914169 -0.000239607816 31.972070999000 C 0.757104309908 -0.196397085831 -0.000039607816 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.09416 B = 0.02108 C = 0.01722 [cm^-1] Rotational constants: A = 2822.92964 B = 631.98845 C = 516.38242 [MHz] Nuclear repulsion = 624.721379231762285 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> 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 /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvtz.gbs Number of shells: 210 Number of basis function: 648 Number of Cartesian functions: 759 Spherical Harmonics?: true Max angular momentum: 3 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 648 648 0 0 0 0 ------------------------------------------------------- Total 648 648 42 42 42 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 375 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvtz-jkfit.gbs Number of shells: 426 Number of basis function: 1462 Number of Cartesian functions: 1820 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.2470015931E-06. 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: -817.00677014422263 -8.17007e+02 9.44631e-03 @DF-RHF iter 1: -812.69608205597831 4.31069e+00 9.59502e-04 @DF-RHF iter 2: -812.92757565588693 -2.31494e-01 5.06975e-04 DIIS @DF-RHF iter 3: -812.98071412384854 -5.31385e-02 2.34179e-04 DIIS @DF-RHF iter 4: -812.99677780709078 -1.60637e-02 5.25014e-05 DIIS @DF-RHF iter 5: -812.99821639957975 -1.43859e-03 2.36728e-05 DIIS @DF-RHF iter 6: -812.99857301454074 -3.56615e-04 1.01102e-05 DIIS @DF-RHF iter 7: -812.99869190529773 -1.18891e-04 4.44797e-06 DIIS @DF-RHF iter 8: -812.99870649274430 -1.45874e-05 1.85613e-06 DIIS @DF-RHF iter 9: -812.99870950857758 -3.01583e-06 6.20442e-07 DIIS @DF-RHF iter 10: -812.99870982577147 -3.17194e-07 2.63849e-07 DIIS @DF-RHF iter 11: -812.99870988150860 -5.57371e-08 1.08905e-07 DIIS @DF-RHF iter 12: -812.99870989302383 -1.15152e-08 5.61232e-08 DIIS @DF-RHF iter 13: -812.99870989600163 -2.97780e-09 2.80068e-08 DIIS @DF-RHF iter 14: -812.99870989695808 -9.56447e-10 9.85392e-09 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -92.000909 2A -15.573942 3A -15.572579 4A -11.317582 5A -11.301343 6A -11.283584 7A -11.272814 8A -11.269807 9A -11.269669 10A -11.256457 11A -11.252054 12A -9.001641 13A -6.682544 14A -6.682058 15A -6.681349 16A -1.287385 17A -1.256545 18A -1.096726 19A -1.070267 20A -1.065213 21A -0.987274 22A -0.877563 23A -0.869119 24A -0.793471 25A -0.766872 26A -0.710436 27A -0.681600 28A -0.669252 29A -0.645404 30A -0.597349 31A -0.580151 32A -0.579001 33A -0.568254 34A -0.535738 35A -0.534090 36A -0.503623 37A -0.435438 38A -0.422014 39A -0.402718 40A -0.385308 41A -0.378870 42A -0.309084 Virtual: 43A 0.024698 44A 0.028687 45A 0.034459 46A 0.043153 47A 0.044640 48A 0.050652 49A 0.056711 50A 0.078497 51A 0.082669 52A 0.084322 53A 0.088181 54A 0.092085 55A 0.095119 56A 0.103096 57A 0.104466 58A 0.110183 59A 0.112675 60A 0.113702 61A 0.119680 62A 0.121255 63A 0.121278 64A 0.126265 65A 0.132272 66A 0.134172 67A 0.136791 68A 0.142915 69A 0.149970 70A 0.156149 71A 0.156762 72A 0.162248 73A 0.166345 74A 0.172299 75A 0.178329 76A 0.187161 77A 0.188461 78A 0.191523 79A 0.203111 80A 0.205080 81A 0.213587 82A 0.216716 83A 0.223560 84A 0.224756 85A 0.231873 86A 0.237741 87A 0.246564 88A 0.253373 89A 0.255731 90A 0.261155 91A 0.264972 92A 0.272790 93A 0.275182 94A 0.284610 95A 0.287820 96A 0.299844 97A 0.300783 98A 0.303292 99A 0.308782 100A 0.312814 101A 0.314278 102A 0.317744 103A 0.324305 104A 0.327034 105A 0.328450 106A 0.341894 107A 0.343839 108A 0.348704 109A 0.351983 110A 0.363564 111A 0.364726 112A 0.369110 113A 0.380626 114A 0.393826 115A 0.399271 116A 0.401543 117A 0.408653 118A 0.415105 119A 0.417088 120A 0.427441 121A 0.430199 122A 0.433586 123A 0.435914 124A 0.439123 125A 0.441722 126A 0.445563 127A 0.448472 128A 0.455435 129A 0.459021 130A 0.459055 131A 0.461936 132A 0.467486 133A 0.472548 134A 0.480249 135A 0.483606 136A 0.483954 137A 0.491159 138A 0.494025 139A 0.502089 140A 0.506038 141A 0.508933 142A 0.513216 143A 0.522539 144A 0.530268 145A 0.538215 146A 0.538357 147A 0.540591 148A 0.548825 149A 0.551302 150A 0.557748 151A 0.559519 152A 0.564480 153A 0.564767 154A 0.572653 155A 0.578548 156A 0.579747 157A 0.587395 158A 0.609340 159A 0.613841 160A 0.617300 161A 0.618537 162A 0.630464 163A 0.640335 164A 0.644139 165A 0.652735 166A 0.654987 167A 0.657700 168A 0.659009 169A 0.679021 170A 0.685149 171A 0.686446 172A 0.691031 173A 0.699167 174A 0.713334 175A 0.720342 176A 0.724754 177A 0.738438 178A 0.748796 179A 0.749267 180A 0.752815 181A 0.760032 182A 0.767748 183A 0.776272 184A 0.780494 185A 0.785533 186A 0.801690 187A 0.803622 188A 0.806208 189A 0.812957 190A 0.819247 191A 0.822338 192A 0.824699 193A 0.829666 194A 0.834972 195A 0.847693 196A 0.863330 197A 0.866848 198A 0.870633 199A 0.873820 200A 0.875889 201A 0.877166 202A 0.892243 203A 0.901609 204A 0.902851 205A 0.906502 206A 0.914666 207A 0.921417 208A 0.933015 209A 0.934841 210A 0.944016 211A 0.945971 212A 0.955211 213A 0.955840 214A 0.959829 215A 0.963091 216A 0.967168 217A 0.975636 218A 0.976666 219A 0.990812 220A 1.001055 221A 1.001876 222A 1.005748 223A 1.011927 224A 1.017407 225A 1.025072 226A 1.027895 227A 1.036774 228A 1.042841 229A 1.047115 230A 1.049974 231A 1.050219 232A 1.059121 233A 1.064005 234A 1.068621 235A 1.077939 236A 1.084156 237A 1.084632 238A 1.094746 239A 1.105185 240A 1.110410 241A 1.114791 242A 1.119505 243A 1.125380 244A 1.126337 245A 1.137602 246A 1.142122 247A 1.147347 248A 1.156774 249A 1.156805 250A 1.159141 251A 1.177822 252A 1.182473 253A 1.183955 254A 1.189652 255A 1.193249 256A 1.194514 257A 1.202225 258A 1.211875 259A 1.214195 260A 1.216414 261A 1.217254 262A 1.225506 263A 1.235690 264A 1.235832 265A 1.249125 266A 1.260998 267A 1.263682 268A 1.268914 269A 1.271555 270A 1.278973 271A 1.295349 272A 1.303235 273A 1.305158 274A 1.330288 275A 1.339139 276A 1.340262 277A 1.353821 278A 1.361234 279A 1.375782 280A 1.376994 281A 1.389076 282A 1.396785 283A 1.411891 284A 1.430954 285A 1.431678 286A 1.440590 287A 1.462729 288A 1.466305 289A 1.473774 290A 1.489775 291A 1.500701 292A 1.503132 293A 1.508361 294A 1.522841 295A 1.530115 296A 1.543874 297A 1.550975 298A 1.559362 299A 1.563996 300A 1.567919 301A 1.581919 302A 1.585552 303A 1.605344 304A 1.619239 305A 1.619295 306A 1.645210 307A 1.648236 308A 1.658758 309A 1.662589 310A 1.673977 311A 1.685597 312A 1.692418 313A 1.696502 314A 1.698614 315A 1.724883 316A 1.733423 317A 1.743415 318A 1.745790 319A 1.763869 320A 1.767401 321A 1.778732 322A 1.792115 323A 1.792665 324A 1.802791 325A 1.804907 326A 1.809597 327A 1.827655 328A 1.829616 329A 1.853066 330A 1.856011 331A 1.868689 332A 1.874043 333A 1.883200 334A 1.888945 335A 1.898889 336A 1.908079 337A 1.915222 338A 1.926123 339A 1.928636 340A 1.942956 341A 1.953741 342A 1.960073 343A 1.963739 344A 1.978718 345A 1.997517 346A 2.004001 347A 2.008616 348A 2.026672 349A 2.040962 350A 2.049749 351A 2.059057 352A 2.065105 353A 2.067372 354A 2.072679 355A 2.079584 356A 2.085069 357A 2.118695 358A 2.119970 359A 2.139974 360A 2.140635 361A 2.154499 362A 2.168537 363A 2.174751 364A 2.185342 365A 2.197077 366A 2.198101 367A 2.211198 368A 2.224467 369A 2.224675 370A 2.236542 371A 2.250132 372A 2.258013 373A 2.258517 374A 2.268363 375A 2.285345 376A 2.299559 377A 2.303006 378A 2.316802 379A 2.327057 380A 2.336416 381A 2.363540 382A 2.374602 383A 2.393861 384A 2.399608 385A 2.402605 386A 2.434426 387A 2.434576 388A 2.443991 389A 2.463181 390A 2.467418 391A 2.480347 392A 2.484965 393A 2.489692 394A 2.501522 395A 2.521195 396A 2.533020 397A 2.561220 398A 2.565628 399A 2.574496 400A 2.594530 401A 2.628994 402A 2.634804 403A 2.637181 404A 2.650005 405A 2.669895 406A 2.671488 407A 2.692473 408A 2.713782 409A 2.737848 410A 2.748357 411A 2.784146 412A 2.816602 413A 2.833120 414A 2.835837 415A 2.847573 416A 2.868450 417A 2.882280 418A 2.885429 419A 2.948946 420A 2.984631 421A 2.996447 422A 3.022143 423A 3.033441 424A 3.055849 425A 3.068431 426A 3.076377 427A 3.121990 428A 3.146841 429A 3.147002 430A 3.153371 431A 3.190569 432A 3.227133 433A 3.232579 434A 3.245960 435A 3.257232 436A 3.272948 437A 3.276756 438A 3.294202 439A 3.304757 440A 3.330007 441A 3.339060 442A 3.344219 443A 3.357565 444A 3.377416 445A 3.389833 446A 3.402219 447A 3.418969 448A 3.429317 449A 3.431240 450A 3.469684 451A 3.480096 452A 3.488558 453A 3.507895 454A 3.514394 455A 3.515828 456A 3.533148 457A 3.541868 458A 3.563322 459A 3.575030 460A 3.576916 461A 3.585070 462A 3.595930 463A 3.615781 464A 3.618993 465A 3.627682 466A 3.635458 467A 3.669319 468A 3.673712 469A 3.683287 470A 3.699158 471A 3.714009 472A 3.728550 473A 3.736672 474A 3.755045 475A 3.757611 476A 3.780599 477A 3.787216 478A 3.800114 479A 3.810857 480A 3.824637 481A 3.825036 482A 3.846467 483A 3.852306 484A 3.870407 485A 3.887203 486A 3.887529 487A 3.903098 488A 3.906790 489A 3.910121 490A 3.917605 491A 3.925652 492A 3.934532 493A 3.941759 494A 3.943612 495A 3.980868 496A 3.982226 497A 3.993226 498A 4.003242 499A 4.022483 500A 4.040483 501A 4.048114 502A 4.052682 503A 4.082680 504A 4.097605 505A 4.099229 506A 4.100834 507A 4.125672 508A 4.129572 509A 4.141314 510A 4.154871 511A 4.161366 512A 4.165770 513A 4.178444 514A 4.183477 515A 4.201319 516A 4.209250 517A 4.233408 518A 4.237324 519A 4.251665 520A 4.260505 521A 4.272861 522A 4.291562 523A 4.305001 524A 4.317754 525A 4.321435 526A 4.338507 527A 4.353882 528A 4.365689 529A 4.373478 530A 4.388753 531A 4.395861 532A 4.424221 533A 4.435412 534A 4.445767 535A 4.457220 536A 4.476812 537A 4.483477 538A 4.488399 539A 4.507085 540A 4.537444 541A 4.579873 542A 4.596887 543A 4.615157 544A 4.627793 545A 4.646388 546A 4.654221 547A 4.679441 548A 4.689670 549A 4.706871 550A 4.719942 551A 4.737967 552A 4.757444 553A 4.769049 554A 4.793473 555A 4.813918 556A 4.849002 557A 4.851064 558A 4.877821 559A 4.897770 560A 4.913907 561A 4.923592 562A 4.931285 563A 4.936992 564A 4.951177 565A 4.978531 566A 4.992073 567A 4.993572 568A 5.027237 569A 5.060963 570A 5.064670 571A 5.078375 572A 5.089521 573A 5.092980 574A 5.118926 575A 5.139459 576A 5.165469 577A 5.180111 578A 5.185167 579A 5.188644 580A 5.246605 581A 5.261835 582A 5.264130 583A 5.281138 584A 5.322715 585A 5.341512 586A 5.371953 587A 5.382776 588A 5.409999 589A 5.467886 590A 5.485391 591A 5.505593 592A 5.541514 593A 5.546823 594A 5.593122 595A 5.612178 596A 5.613803 597A 5.645304 598A 5.670959 599A 5.702424 600A 5.703755 601A 5.724009 602A 5.735778 603A 5.773361 604A 5.813029 605A 5.844994 606A 5.853665 607A 5.868801 608A 5.895063 609A 5.907898 610A 5.926532 611A 5.966049 612A 5.991781 613A 6.028465 614A 6.071949 615A 6.142483 616A 6.150804 617A 6.160298 618A 6.206860 619A 6.267116 620A 6.308513 621A 6.366506 622A 6.486125 623A 6.513389 624A 6.594570 625A 6.603944 626A 6.634408 627A 6.716616 628A 6.729734 629A 6.761017 630A 6.812311 631A 6.894073 632A 6.957822 633A 7.033915 634A 7.067761 635A 7.092707 636A 7.128281 637A 7.418116 638A 9.247300 639A 15.431443 640A 16.138990 641A 16.293898 642A 16.362094 643A 17.005981 644A 18.025868 645A 18.735931 646A 19.265143 647A 19.610886 648A 20.652326 Final Occupation by Irrep: A DOCC [ 42 ] Energy converged. @DF-RHF Final Energy: -812.99870989695808 => Energetics <= Nuclear Repulsion Energy = 624.7213792317622847 One-Electron Energy = -2352.5859798007727477 Two-Electron Energy = 914.8658906720523873 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -812.9987098969580757 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. 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: -3.9711 Y: 0.5300 Z: 0.0011 Electronic Dipole Moment: (a.u.) X: 3.6298 Y: 0.6185 Z: -0.0010 Dipole Moment: (a.u.) X: -0.3413 Y: 1.1485 Z: 0.0000 Total: 1.1982 Dipole Moment: (Debye) X: -0.8676 Y: 2.9192 Z: 0.0001 Total: 3.0454 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Auxiliary Basis Set <= Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvtz-ri.gbs Number of shells: 401 Number of basis function: 1483 Number of Cartesian functions: 1881 Spherical Harmonics?: true Max angular momentum: 4 -------------------------------------------------------- NBF = 648, NAUX = 1483 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR PAIRS 15 42 27 606 606 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -812.9987098969580757 [Eh] Singles Energy = -0.0000000000576778 [Eh] Same-Spin Energy = -0.4859783312478703 [Eh] Opposite-Spin Energy = -1.3687174761241805 [Eh] Correlation Energy = -1.8546958074297286 [Eh] Total Energy = -814.8534057043877965 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.1619927770826234 [Eh] SCS Opposite-Spin Energy = -1.6424609713490166 [Eh] SCS Correlation Energy = -1.8044537484893179 [Eh] SCS Total Energy = -814.8031636454473983 [Eh] ----------------------------------------------------------- *** tstop() called on psinet at Mon Dec 5 13:28:40 2016 Module time: user time = 130.22 seconds = 2.17 minutes system time = 6.33 seconds = 0.11 minutes total time = 136 seconds = 2.27 minutes Total time: user time = 622.32 seconds = 10.37 minutes system time = 70.43 seconds = 1.17 minutes total time = 733 seconds = 12.22 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // CBS Computation: SCF / AUG-CC-PVDZ // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -1.391295690092 1.103102914169 -0.000139607816 12.000000000000 H -0.840095690092 2.039602914169 -0.000139607816 1.007825032070 C -2.785795690092 1.114402914169 -0.000139607816 12.000000000000 H -3.327595690092 2.056302914169 -0.000039607816 1.007825032070 C -3.465395690092 -0.106597085831 -0.000039607816 12.000000000000 H -4.550295690092 -0.151797085831 -0.000039607816 1.007825032070 C -2.706195690092 -1.282697085831 -0.000139607816 12.000000000000 H -3.197795690092 -2.253897085831 -0.000039607816 1.007825032070 N -1.365395690092 -1.315097085831 -0.000239607816 14.003074004780 C -0.717695690092 -0.132397085831 -0.000239607816 12.000000000000 N 1.453304309908 -1.320797085831 0.000460392184 14.003074004780 C 2.791304309908 -1.059197085831 0.000660392184 12.000000000000 H 3.497104309908 -1.882297085831 0.001060392184 1.007825032070 C 3.144604309908 0.276302914169 0.000360392184 12.000000000000 H 4.134004309908 0.714202914169 0.000360392184 1.007825032070 S 1.738004309908 1.244402914169 -0.000239607816 31.972070999000 C 0.757104309908 -0.196397085831 -0.000039607816 12.000000000000 Running in c1 symmetry. Rotational constants: A = 0.09416 B = 0.02108 C = 0.01722 [cm^-1] Rotational constants: A = 2822.92964 B = 631.98845 C = 516.38242 [MHz] Nuclear repulsion = 624.721379231762285 Charge = 0 Multiplicity = 1 Electrons = 84 Nalpha = 42 Nbeta = 42 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvdz.gbs Number of shells: 131 Number of basis function: 311 Number of Cartesian functions: 333 Spherical Harmonics?: true Max angular momentum: 2 ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 311 311 0 0 0 0 ------------------------------------------------------- Total 311 311 42 42 42 0 ------------------------------------------------------- ==> Integral Setup <== ==> DFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Integrals threads: 1 Memory (MB): 375 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: file /theoryfs2/ds/cdsgroup/psi4-compile/hrw-temp/objdir10/stage/theoryfs2/ds/cdsgroup/psi4-compile/hrw-dgasfork/install1-psi4/share/psi4/basis/aug-cc-pvdz-jkfit.gbs Number of shells: 392 Number of basis function: 1180 Number of Cartesian functions: 1370 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 3.3055891969E-06. 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: -817.03286352603186 -8.17033e+02 1.95096e-02 @DF-RHF iter 1: -812.58988886621762 4.44297e+00 2.01157e-03 @DF-RHF iter 2: -812.80962161832929 -2.19733e-01 1.18654e-03 DIIS @DF-RHF iter 3: -812.87776319202806 -6.81416e-02 4.59631e-04 DIIS @DF-RHF iter 4: -812.89318875494826 -1.54256e-02 1.01271e-04 DIIS @DF-RHF iter 5: -812.89438196767014 -1.19321e-03 4.49787e-05 DIIS @DF-RHF iter 6: -812.89470701975722 -3.25052e-04 1.97787e-05 DIIS @DF-RHF iter 7: -812.89481102317268 -1.04003e-04 9.48283e-06 DIIS @DF-RHF iter 8: -812.89482576351975 -1.47403e-05 3.45314e-06 DIIS @DF-RHF iter 9: -812.89482849119599 -2.72768e-06 1.13106e-06 DIIS @DF-RHF iter 10: -812.89482874323994 -2.52044e-07 5.00921e-07 DIIS ==> Post-Iterations <== Orbital Energies (a.u.) ----------------------- Doubly Occupied: 1A -92.001712 2A -15.582742 3A -15.581413 4A -11.322815 5A -11.306895 6A -11.290382 7A -11.279475 8A -11.275935 9A -11.275935 10A -11.262484 11A -11.258370 12A -9.004867 13A -6.686418 14A -6.685587 15A -6.683786 16A -1.291666 17A -1.260484 18A -1.099788 19A -1.074037 20A -1.068795 21A -0.990501 22A -0.880130 23A -0.871410 24A -0.795826 25A -0.768789 26A -0.712080 27A -0.683034 28A -0.670542 29A -0.646502 30A -0.598268 31A -0.580115 32A -0.579909 33A -0.569190 34A -0.535672 35A -0.534795 36A -0.504549 37A -0.435991 38A -0.422253 39A -0.402616 40A -0.385292 41A -0.378791 42A -0.308933 Virtual: 43A 0.030318 44A 0.035154 45A 0.041949 46A 0.051481 47A 0.052104 48A 0.053437 49A 0.066922 50A 0.086093 51A 0.097597 52A 0.098789 53A 0.105476 54A 0.113373 55A 0.115154 56A 0.123131 57A 0.124994 58A 0.129023 59A 0.130636 60A 0.138720 61A 0.142497 62A 0.144262 63A 0.147898 64A 0.151986 65A 0.157353 66A 0.157764 67A 0.163107 68A 0.171312 69A 0.178768 70A 0.182166 71A 0.188009 72A 0.192362 73A 0.195478 74A 0.206405 75A 0.207708 76A 0.219604 77A 0.222470 78A 0.227130 79A 0.228738 80A 0.243928 81A 0.260516 82A 0.264181 83A 0.273243 84A 0.278355 85A 0.279811 86A 0.279919 87A 0.293399 88A 0.304677 89A 0.317475 90A 0.321283 91A 0.321308 92A 0.330298 93A 0.341941 94A 0.343443 95A 0.349241 96A 0.356373 97A 0.365234 98A 0.369155 99A 0.369865 100A 0.374292 101A 0.382677 102A 0.387910 103A 0.396619 104A 0.404452 105A 0.412634 106A 0.415346 107A 0.424884 108A 0.430023 109A 0.437966 110A 0.449051 111A 0.462320 112A 0.475356 113A 0.481214 114A 0.484231 115A 0.491523 116A 0.497743 117A 0.511905 118A 0.521549 119A 0.535400 120A 0.542337 121A 0.544469 122A 0.558036 123A 0.574635 124A 0.580625 125A 0.587831 126A 0.590974 127A 0.594353 128A 0.602106 129A 0.621920 130A 0.624466 131A 0.632198 132A 0.635562 133A 0.643559 134A 0.647893 135A 0.657913 136A 0.665152 137A 0.675281 138A 0.676377 139A 0.689336 140A 0.692911 141A 0.695094 142A 0.703101 143A 0.707936 144A 0.708354 145A 0.717040 146A 0.727568 147A 0.727675 148A 0.739005 149A 0.755151 150A 0.757603 151A 0.768667 152A 0.770931 153A 0.772835 154A 0.793707 155A 0.804134 156A 0.808425 157A 0.817902 158A 0.822372 159A 0.844160 160A 0.849785 161A 0.854403 162A 0.855327 163A 0.883950 164A 0.887219 165A 0.889329 166A 0.897502 167A 0.902434 168A 0.912728 169A 0.921449 170A 0.925017 171A 0.933990 172A 0.941768 173A 0.944341 174A 0.966787 175A 0.983293 176A 0.983758 177A 1.002744 178A 1.004528 179A 1.020450 180A 1.024373 181A 1.034543 182A 1.041502 183A 1.047188 184A 1.060844 185A 1.089898 186A 1.100264 187A 1.112755 188A 1.131187 189A 1.133795 190A 1.152944 191A 1.163154 192A 1.173621 193A 1.184189 194A 1.196818 195A 1.231577 196A 1.238617 197A 1.259545 198A 1.263190 199A 1.271439 200A 1.280574 201A 1.298298 202A 1.318845 203A 1.354519 204A 1.361316 205A 1.369782 206A 1.389749 207A 1.407025 208A 1.434020 209A 1.439056 210A 1.488904 211A 1.499331 212A 1.519028 213A 1.526955 214A 1.537065 215A 1.543256 216A 1.574237 217A 1.591472 218A 1.596626 219A 1.601554 220A 1.616557 221A 1.617911 222A 1.639031 223A 1.651878 224A 1.655007 225A 1.671609 226A 1.678057 227A 1.703665 228A 1.724341 229A 1.729423 230A 1.746940 231A 1.751690 232A 1.768130 233A 1.792159 234A 1.799641 235A 1.817659 236A 1.820576 237A 1.831305 238A 1.835305 239A 1.839440 240A 1.857609 241A 1.873583 242A 1.897698 243A 1.917684 244A 1.924301 245A 1.940469 246A 1.951477 247A 1.977753 248A 1.985871 249A 2.034075 250A 2.055079 251A 2.066998 252A 2.078717 253A 2.086830 254A 2.099559 255A 2.105802 256A 2.116512 257A 2.136967 258A 2.157551 259A 2.162556 260A 2.176069 261A 2.205518 262A 2.209571 263A 2.212745 264A 2.220696 265A 2.270910 266A 2.281691 267A 2.291749 268A 2.338707 269A 2.346402 270A 2.351423 271A 2.386013 272A 2.409762 273A 2.417116 274A 2.449524 275A 2.451938 276A 2.475092 277A 2.507027 278A 2.537338 279A 2.545151 280A 2.578208 281A 2.625602 282A 2.666337 283A 2.700748 284A 2.733490 285A 2.742733 286A 2.760370 287A 2.769382 288A 2.831503 289A 2.836262 290A 2.861222 291A 2.878210 292A 2.921532 293A 2.923750 294A 2.967659 295A 2.990394 296A 3.042748 297A 3.056527 298A 3.120683 299A 3.129996 300A 3.156200 301A 3.220428 302A 3.261583 303A 3.308981 304A 3.390513 305A 3.415545 306A 3.536066 307A 3.624028 308A 3.658301 309A 3.755464 310A 3.983799 311A 4.410595 Final Occupation by Irrep: A DOCC [ 42 ] Energy converged. @DF-RHF Final Energy: -812.89482874323994 => Energetics <= Nuclear Repulsion Energy = 624.7213792317622847 One-Electron Energy = -2352.1348975658570453 Two-Electron Energy = 914.5186895908548195 DFT Exchange-Correlation Energy = 0.0000000000000000 Empirical Dispersion Energy = 0.0000000000000000 PCM Polarization Energy = 0.0000000000000000 EFP Energy = 0.0000000000000000 Total Energy = -812.8948287432399411 Alert: EFP and PCM quantities not currently incorporated into SCF psivars. 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: -3.9711 Y: 0.5300 Z: 0.0011 Electronic Dipole Moment: (a.u.) X: 3.6268 Y: 0.6136 Z: -0.0010 Dipole Moment: (a.u.) X: -0.3444 Y: 1.1436 Z: 0.0000 Total: 1.1943 Dipole Moment: (Debye) X: -0.8753 Y: 2.9066 Z: 0.0001 Total: 3.0355 *** tstop() called on psinet at Mon Dec 5 13:29:01 2016 Module time: user time = 19.00 seconds = 0.32 minutes system time = 1.15 seconds = 0.02 minutes total time = 20 seconds = 0.33 minutes Total time: user time = 641.32 seconds = 10.69 minutes system time = 71.79 seconds = 1.20 minutes total time = 754 seconds = 12.57 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // CBS Results: custom function // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< SCF <== HI-zeta (3) Energy: -812.998709825809 ==> Helgaker 2-point correlated extrapolation for method: MP2 <== LO-zeta (2) Energy: -814.451030600756 HI-zeta (3) Energy: -814.853405704388 Extrapolated Energy: -815.022826800654 @Extrapolated MP2/(D,T): -815.022826800654 ==> Helgaker 2-point correlated extrapolation for method: SCF <== LO-zeta (2) Energy: -812.894828743240 HI-zeta (3) Energy: -812.998709825809 Extrapolated Energy: -813.042449228996 @Extrapolated SCF/(D,T): -813.042449228996 ==> Components <== --------------------------------------------------------------------------------------------------------- Method / Basis Rqd Energy [Eh] Variable --------------------------------------------------------------------------------------------------------- scf / aug-cc-pvtz * -812.99870983 SCF TOTAL ENERGY hf / aug-cc-pvdz -812.89482881 HF TOTAL ENERGY mp2 / aug-cc-pvdz * -814.45103060 MP2 TOTAL ENERGY hf / aug-cc-pvtz -812.99870990 HF TOTAL ENERGY mp2 / aug-cc-pvtz * -814.85340570 MP2 TOTAL ENERGY scf / aug-cc-pvdz * -812.89482874 SCF TOTAL ENERGY --------------------------------------------------------------------------------------------------------- ==> Stages <== --------------------------------------------------------------------------------------------------------- Stage Method / Basis Wt Energy [Eh] Scheme --------------------------------------------------------------------------------------------------------- scf scf / aug-cc-pvtz 1 -812.99870983 xtpl_highest_1 corl mp2 / aug-cc-pv[dt]z 1 -815.02282680 corl_xtpl_helgaker_2 corl scf / aug-cc-pv[dt]z -1 -813.04244923 corl_xtpl_helgaker_2 --------------------------------------------------------------------------------------------------------- ==> CBS <== --------------------------------------------------------------------------------------------------------- Stage Method / Basis Energy [Eh] Scheme --------------------------------------------------------------------------------------------------------- scf scf / aug-cc-pvtz -812.99870983 xtpl_highest_1 corl mp2 / aug-cc-pv[dt]z -1.98037757 corl_xtpl_helgaker_2 total CBS -814.97908740 --------------------------------------------------------------------------------------------------------- *** Psi4 exiting successfully. 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