Process 0 of 1 is on dellman2.q-chem.com - thread support 0 initial socket setup ...start initial socket setup ...done now start server 0 ... Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Q-Chem, Version 3.1, Q-Chem, Inc., Pittsburgh, PA (2007). Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Intel X86 Linux Version Q-chem begins on Fri Feb 11 11:22:05 2011 Host: dellman2 0 Parallel job on 1 processors theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB -------------------------------------------------------------- EFP input options: -------------------------------------------------------------- EFP_FRAGMENTS_ONLY = 1 : EFP job EFP fragment - fragment interactions: EFP_ELEC = 1 : electrostatics is enabled EFP_POL = 1 : polarization is enabled EFP_EXREP = 1 : exchange-repulsion is enabled EFP_DISP = 1 : dispersion is enabled EFP/EFP screening: EFP_ELEC_DAMP = 2 : electrostatic damping using exponential formula for charges only if screening parameters are provided in the EFP input. EFP_DISP_DAMP = 1 : dispersion damping using Tang-Toennies damping, with a fixed parameter b=1.5. -------------------------------------------------------------- Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Pure EFP energy computation on benzene dimer EFP parameters are specified explicitly in the input file with default EFP options $end $molecule 0 1 He 5.0 5.0 5.0 $end $rem exchange hf basis 6-31G(d) jobtype sp purecart 2222 efp_fragments_only true EFP_ELEC 1 ! EFP-EFP electrostatics is ON EFP_POL 1 ! EFP-EFP polarization is ON EFP_EXREP 1 ! EFP-EFP exchange-repulsion is ON EFP_DISP 1 ! EFP-EFP dispersion is ON EFP_QM_ELEC 1 ! QM-EFP electrostatics is ON EFP_QM_POL 1 ! QM-EFP polarization is ON EFP_QM_EXREP 0 ! QM-EFP exchange-repulsion is OFF EFP_ELEC_DAMP 2 ! EFP-EFP electrostatic damping is EXPONENTIAL EFP_DISP_DAMP 1 ! EFP-EFP dispersion damping is ON EFP_QM_ELEC_DAMP 0 ! QM-EFP electrostatic damping is OFF $end $efp_fragments BENZENE -0.30448173 -2.24210052 -0.29383131 -0.642499 1.534222 -0.568147 BENZENE -0.60075437 1.36443336 0.78647823 3.137879 1.557344 -2.568550 $end $efp_params fragment BENZENE C 0.6968206018 -1.2068945523 0.0000000000 C 1.3936412036 0.0000000000 0.0000000000 C 0.6968206018 1.2068945523 0.0000000000 C -0.6968206018 1.2068945523 0.0000000000 C -1.3936412036 0.0000000000 0.0000000000 C -0.6968206018 -1.2068945523 0.0000000000 H 1.2375339151 -2.1434853658 0.0000000000 H 2.4750678301 0.0000000000 0.0000000000 H 1.2375339151 2.1434853658 0.0000000000 H -1.2375339151 2.1434853658 0.0000000000 H -2.4750678301 0.0000000000 0.0000000000 H -1.2375339151 -2.1434853658 0.0000000000 mult 0.6968206018 -1.2068945523 0.0000000000 6.0 mult 1.3936412036 0.0000000000 0.0000000000 6.0 mult 0.6968206018 1.2068945523 0.0000000000 6.0 mult -0.6968206018 1.2068945523 0.0000000000 6.0 mult -1.3936412036 0.0000000000 0.0000000000 6.0 mult -0.6968206018 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-0.2863175375 7.2272773284 7.2200324476 7.1779159092 7.0342980098 6.6593768243 5.8677817762 4.5635818725 2.9669604934 1.5105529739 0.5275847748 0.0950401980 0.0034378108 disp -0.9295737511 0.5366704407 -0.2863175363 7.2272772205 7.2200323394 7.1779158018 7.0342979045 6.6593767264 5.8677816927 4.5635818170 2.9669604712 1.5105529741 0.5275847783 0.0950401988 0.0034378108 disp 1.0670433112 -1.8439959880 -0.0000000002 3.2149538997 3.2140887851 3.2090151690 3.1911323704 3.1399662597 3.0076150427 2.6964487663 2.0865783047 1.2207054151 0.4543109772 0.0829154343 0.0030003400 disp 2.1304755384 -0.0020860982 -0.0000000006 3.2146496064 3.2137848839 3.2087135471 3.1908385746 3.1396932915 3.0073880002 2.6963019138 2.0865238545 1.2207007413 0.4543157674 0.0829178444 0.0030004570 disp -0.0000000120 -1.0733364971 -0.2863173111 7.2277636334 7.2205173355 7.1783929304 7.0347494458 6.6597698448 5.8680846083 4.5638073868 2.9671644806 1.5107381926 0.5276843608 0.0950616619 0.0034386114 disp -1.0670433110 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-9.62571076E-04 -8.85799044E-04 8.37305758E-04 -2.44554148E-03 er_fock_matrix -0.7859106342 0.0162396333 -0.7859106352 -0.0162443257 0.0162443277 -0.7858958338 -0.0822037732 0.0022416333 -0.0822011878 -0.6116739165 -0.0022416316 0.0822037737 -0.0822011905 -0.0445715408 -0.6116739182 0.1026319214 0.0360332416 -0.0019526529 -0.0181683837 -0.0040882487 -0.6872085212 -0.1026313681 -0.0019511103 0.0360344058 -0.0775881940 0.0040875068 0.0308189120 -0.6872290629 -0.0822017056 0.0822017044 -0.0022433520 -0.0445767559 -0.0445767547 0.0775886351 0.0181681186 -0.6116615353 0.0360332416 0.1026319208 0.0019526529 0.0040882492 0.0181683847 0.0275628352 -0.0083934608 -0.0775886343 -0.6872085196 0.0019520243 -0.0360350839 -0.1026323786 0.0181673134 -0.0775879969 0.0010555210 -0.0083934198 0.0040887698 -0.0083941674 -0.6872085000 -0.0822037817 0.0022416244 -0.0822011973 -0.2194911840 0.0105622706 -0.0181683782 -0.0775881921 0.0105620242 0.0040882521 0.0181673076 -0.6116739017 -0.0019511108 -0.1026313689 -0.0360344054 -0.0040875067 0.0775881932 -0.0083934610 0.0010547360 -0.0181681194 0.0308189118 0.0275627441 -0.0040875097 -0.6872290609 0.0360350850 -0.0019520244 -0.1026323780 -0.0775879955 0.0181673140 0.0083941672 -0.0275627442 0.0040887695 -0.0010555210 -0.0308190082 -0.0775879939 0.0083934196 -0.6872085008 -0.0822017094 0.0822017110 -0.0022433456 0.0105620243 0.0105620245 0.0775886319 0.0181681143 -0.2194872427 -0.0775886324 0.0040887714 -0.0445767614 -0.0181681141 0.0040887714 -0.6116615174 0.0022416252 -0.0822037826 0.0822011951 -0.0105622704 0.2194911815 0.0040882509 -0.0040875088 -0.0105620250 -0.0181683787 0.0775879927 0.0445715471 -0.0775881909 -0.0181673081 0.0445767621 -0.6116738968 er_lmos 1.0596870288 -0.6117942848 -0.0000000148 -1.0596870271 -0.6117942864 -0.0000000179 0.0000000008 1.2235800092 -0.0000000167 0.9295737612 0.5366704121 -0.2863175375 -0.9295737511 0.5366704407 -0.2863175363 1.0670433112 -1.8439959880 -0.0000000002 2.1304755384 -0.0020860982 -0.0000000006 -0.0000000120 -1.0733364971 -0.2863173111 -1.0670433110 -1.8439959881 -0.0000000005 -1.0634301001 1.8460820072 -0.0000000001 0.9295737373 0.5366703975 0.2863175572 -2.1304755383 -0.0020860979 -0.0000000005 1.0634301002 1.8460820072 -0.0000000006 -0.0000000120 -1.0733364720 0.2863173257 -0.9295737242 0.5366704274 0.2863175539 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 He 0.000000 0.000000 0.000000 ---------------------------------------------------- Molecular Point Group Kh NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.0000000000 hartrees There are 1 alpha and 1 beta electrons Q-Chem warning in module /dftman/home/distrib/qc40f_trunk/qchem_1227/forms1/BasisType.C, line 1138: You are not using the predefined 5D/6D in this basis set. Requested basis set is 6-31G(d) There are 2 shells and 2 basis functions Total QAlloc Memory Limit 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB A cutoff of 1.0D-08 yielded 3 shell pairs There are 3 function pairs Smallest overlap matrix eigenvalue = 3.66E-01 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied NEW_GEOM_ORIGIN 1 1 9.4486306 2 9.4486306 3 9.4486306 QCHEM ORIENT_MATRIX 1 2 3 1 1.0000000 0.0000000 0.0000000 2 0.0000000 1.0000000 0.0000000 3 0.0000000 0.0000000 1.0000000 Coordintates of atoms in the effective region (ANGSTROMS) C -5.384660 -7.245680 -6.685130 C -4.380446 -7.967931 -6.043208 C -4.300269 -7.964351 -4.651909 C -5.224304 -7.238521 -3.902533 C -6.228517 -6.516270 -4.544455 C -6.308695 -6.519850 -5.935753 H -5.446909 -7.248436 -7.764802 H -3.663421 -8.531155 -6.624703 H -3.520994 -8.524819 -4.153733 H -5.162055 -7.235765 -2.822861 H -6.945543 -5.953046 -3.962960 H -7.087970 -5.959382 -6.433930 C -4.360920 -3.648730 -3.577290 C -4.429710 -3.629751 -4.969073 C -5.669545 -3.616587 -5.605305 C -6.840589 -3.622403 -4.849754 C -6.771798 -3.641382 -3.457970 C -5.531964 -3.654546 -2.821738 H -3.398803 -3.658946 -3.083529 H -3.521013 -3.625238 -5.555360 H -5.722965 -3.601859 -6.685353 H -7.802706 -3.612187 -5.343514 H -7.680496 -3.645895 -2.871683 H -5.478544 -3.669275 -1.741691 NEW_GEOM_ORIGIN 1 1 9.4486306 2 9.4486306 3 9.4486306 NCycle 0 Check the number of atoms 24 REL COM -10.024017704732 -13.685586552474 -10.003891327816 = REL COM -10.583891852661 -6.870225258763 -7.962402166998 = Charge - Charge Energy = 0.002077059979 Charge - Dipole Energy = -0.010777771403 Charge - Quadrupole Energy = 0.011328707793 Charge - Octupole Energy = -0.000292165021 Dipole - Dipole Energy = 0.013204741526 Dipole - Quadrupole Energy = -0.026249543875 Quadrupole - Quadrupole Energy = 0.012327385482 Fragment - Fragment Total Energy = 0.001618414482 EFP Electrostatics Energy = 0.001618414482 EFP Polarization Energy EPol2 = -0.001049304516 Dispersion Energy is damped and multiplied by 4.0/3.0 EFP Dispersion Energy = -0.021840650297 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 C -5.384660 -7.245680 -6.685130 2 C -4.380446 -7.967931 -6.043208 3 C -4.300269 -7.964351 -4.651909 4 C -5.224304 -7.238521 -3.902533 5 C -6.228517 -6.516270 -4.544455 6 C -6.308695 -6.519850 -5.935753 7 H -5.446909 -7.248436 -7.764802 8 H -3.663421 -8.531155 -6.624703 9 H -3.520994 -8.524819 -4.153733 10 H -5.162055 -7.235765 -2.822861 11 H -6.945543 -5.953046 -3.962960 12 H -7.087970 -5.959382 -6.433930 13 C -4.360920 -3.648730 -3.577290 14 C -4.429710 -3.629751 -4.969073 15 C -5.669545 -3.616587 -5.605305 16 C -6.840589 -3.622403 -4.849754 17 C -6.771798 -3.641382 -3.457970 18 C -5.531964 -3.654546 -2.821738 19 H -3.398803 -3.658946 -3.083529 20 H -3.521013 -3.625238 -5.555360 21 H -5.722965 -3.601859 -6.685353 22 H -7.802706 -3.612187 -5.343514 23 H -7.680496 -3.645895 -2.871683 24 H -5.478544 -3.669275 -1.741691 ---------------------------------------------------- Nuclear Repulsion Energy = 632.4473055936 hartrees There are 1 alpha and 1 beta electrons Requested basis set is non-standard Could not open There are 180 shells and 660 basis functions A cutoff of 1.0D-08 yielded 12862 shell pairs There are 171447 function pairs There are 72 shells and 204 basis functions Smallest overlap matrix eigenvalue = 3.52E-07 Q-Chem warning in module /dftman/home/distrib/qc40f_trunk/qchem_1227/stvman/mkSTV.C, line 248: Overlap eigenvalue is smaller than square root of threshold Number of orthogonalized atomic orbitals = 658 Maximum deviation from orthogonality = 1.237E-10 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 He 0.000000 0.000000 0.000000 ---------------------------------------------------- Molecular Point Group Kh NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.0000000000 hartrees There are 1 alpha and 1 beta electrons There are 2 shells and 2 basis functions A cutoff of 1.0D-08 yielded 3 shell pairs There are 3 function pairs Smallest overlap matrix eigenvalue = 3.66E-01 The restricted Hartree-Fock energy will be evaluated The orbitals will not be altered Avoiding writing the new MOs to disk !!! --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -2.8284493961 6.07E-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.00 s wall 0.01 s Summary of EFP interfragment interaction energies Electrostatics Energy = 0.001618414482 Exchange-Repulsion Energy = 0.049031863478 Polarization Energy = -0.001049304516 Dispersion Energy = -0.021840650297 Total Interfragment Energy = 0.027760323146 SCF energy in the final basis set = -2.8284493961 Total energy in the final basis set = -2.8284493961 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- 0.000 -- Virtual -- 0.000 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 He 0.000000 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -1.0424 XY 0.0000 YY -1.0424 XZ 0.0000 YZ 0.0000 ZZ -1.0424 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -0.5225 XXXY 0.0000 XXYY -0.1742 XYYY 0.0000 YYYY -0.5225 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -0.1742 XYZZ 0.0000 YYZZ -0.1742 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -0.5225 ----------------------------------------------------------------- Archival summary: 1\1\dellman2\SP\HF\6-31G*\e1\distrib\11Feb2011\0\\#,HF,6-31G*,\\0,1\He\\HF=-2.8284494\\@ Total job time: 2.11s(wall), 1.46s(cpu) Fri Feb 11 11:22:07 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* 0 sent ACK to 0 now end server 0 ...