*********************************************************** * TeraChem v1.4b * * Hg Version: * * Chemistry at the Speed of Graphics * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * *********************************************************** Job started Wed Jan 12 15:23:50 2011 On firegpu-6-4.local (available memory: 70398 MB) XYZ coordinates molecules/vali.xyz Orbitals will be written to scr/orbitals.log every 1000000000 time step Spin multiplicity: 1 Using DIIS algorithm to converge WF WF convergence threshold: 3.00e-05 Maximum number of SCF iterations: 100 PRECISION: DYNAMIC X-matrix tolerance: 1.00e-04 Method: RKS DFT functional: B3LYP with VWN1 correlation DFT grid type: 2 Using dynamic DFT grids. Initial guess generated by maximum overlap ****************************************** **** SINGLE POINT ENERGY CALCULATIONS **** ****************************************** using 8 out of 8 CUDA devices Device 0, Tesla C2050, 3071MB, CC 2.0 -- THREAD 0 Device 1, Tesla C2050, 3071MB, CC 2.0 -- THREAD 1 Device 2, Tesla C2050, 3071MB, CC 2.0 -- THREAD 2 Device 3, Tesla C2050, 3071MB, CC 2.0 -- THREAD 3 Device 4, Tesla C2050, 3071MB, CC 2.0 -- THREAD 4 Device 5, Tesla C2050, 3071MB, CC 2.0 -- THREAD 5 Device 6, Tesla C2050, 3071MB, CC 2.0 -- THREAD 6 Device 7, Tesla C2050, 3071MB, CC 2.0 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9052.54 MegaWords GPU Memory Available: 383.90 MegaWords Maximum recommended basis set size: 13300 basis functions (limited by GPU memory) --------------------------------------------------------- Basis set: 6-31g Total atoms: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Total orbitals: 882 Total AO shells: 570 (414 S-shells; 156 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 16601.826576391410 a.u. 0: CUBLAS initialized 1: CUBLAS initialized 2: CUBLAS initialized 3: CUBLAS initialized 4: CUBLAS initialized 5: CUBLAS initialized 6: CUBLAS initialized 7: CUBLAS initialized Setting up the DFT grid... time to set the grid = 0.11 s DFT grid points: 155257 (924 points/atom) Setting up the DFT grid... time to set the grid = 0.40 s DFT grid points: 979873 (5832 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 5.107026e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 2 <<< 1 0.2055541158 -3778.0613183465 600.0002718964 -415.8171781615 -3778.0613183465 5.16 >>> SWITCHING TO GRID 0 <<< 2 0.3893286507 -2.0555795163 600.0784311507 -430.8637648678 -3780.1168978628 3.43 3 0.2328973950 -8.9092051586 600.0918560389 -428.9573964496 -3789.0261030213 3.39 4 0.0878348652 -3.4808601853 600.0919830150 -425.1507841591 -3792.5069632066 3.22 5 0.0480238339 -0.1922552100 600.0899053773 -426.0640896337 -3792.6992184166 3.06 6 0.0140821456 -0.0898890000 600.0903752876 -426.4794618611 -3792.7891074166 2.97 7 0.0037871954 -0.0119496128 600.0903792311 -426.3659639121 -3792.8010570293 2.72 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 2 <<< 8 0.0008147319 +0.0299812686 600.0005063064 -426.2654163246 -3792.7710757607 5.79 9 0.0003839363 -0.0001675160 600.0005030181 -426.2694515248 -3792.7712432767 4.64 10 0.0004675994 -0.0000465892 600.0004994344 -426.2706590801 -3792.7712898659 4.63 11 0.0002125506 -0.0000345842 600.0004962973 -426.2716356013 -3792.7713244501 4.66 12 0.0000329967 -0.0000062768 600.0004967324 -426.2724812564 -3792.7713307269 4.41 13 0.0000275509 -0.0000002035 600.0004968559 -426.2726702214 -3792.7713309304 4.29 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3792.7713309304 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.347472, 2.571063, -0.948788} (|D| = 3.053890) DEBYE Writing out molden info Total processing time: 54.34 sec Job finished: Wed Jan 12 15:26:34 2011