*********************************************************** * 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 15:14:30 2011 On firegpu-6-4.local (available memory: 70408 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: RHF 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 *** Start SCF Iterations *** Iter DIIS Error Energy change Energy Time(s) ------------------------------------------------------------------------ >>> Purifying P... IDMP = 5.107026e-15 <<< THRESPDP set to 1.00e+00 1 0.2045798633 -3754.4584857933 -3754.4584857933 2.59 2 0.1129842456 -12.8212043290 -3767.2796901223 2.53 3 0.0735805959 -1.5678468244 -3768.8475369467 2.45 4 0.0159599859 -0.4697960857 -3769.3173330324 2.28 5 0.0041076303 -0.0262236847 -3769.3435567171 1.98 THRESPDP set to 2.83e-04 6 0.0016422721 -0.0031378633 -3769.3466945804 3.02 7 0.0005777759 -0.0006860004 -3769.3473805808 1.90 8 0.0002239280 -0.0001428786 -3769.3475234595 1.87 9 0.0000815940 -0.0000177798 -3769.3475412393 1.73 10 0.0000414760 -0.0000039780 -3769.3475452173 1.69 11 0.0000159872 -0.0000003774 -3769.3475455947 1.56 ------------------------------------------------------------------------ FINAL ENERGY: -3769.3475455947 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.502617, 2.877738, -1.041798} (|D| = 3.409484) DEBYE Writing out molden info Total processing time: 24.88 sec Job finished: Wed Jan 12 15:16:36 2011