*********************************************************** * 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 14:46:28 2011 On firegpu-6-3.local (available memory: 70913 MB) XYZ coordinates molecules/ole.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 C1060, 4095MB, CC 1.3 -- THREAD 0 Device 1, Tesla C1060, 4095MB, CC 1.3 -- THREAD 1 Device 2, Tesla C1060, 4095MB, CC 1.3 -- THREAD 2 Device 3, Tesla C1060, 4095MB, CC 1.3 -- THREAD 3 Device 4, Tesla C1060, 4095MB, CC 1.3 -- THREAD 4 Device 5, Tesla C1060, 4095MB, CC 1.3 -- THREAD 5 Device 6, Tesla C1060, 4095MB, CC 1.3 -- THREAD 6 Device 7, Tesla C1060, 4095MB, CC 1.3 -- THREAD 7 --------------------------------------------------------- CPU Memory Available: 9053.41 MegaWords GPU Memory Available: 511.98 MegaWords Maximum recommended basis set size: 15300 basis functions (limited by GPU memory) --------------------------------------------------------- Basis set: 6-31g Total atoms: 453 Total charge: 0 Total electrons: 1366 (683-alpha, 683-beta) Total orbitals: 2131 Total AO shells: 1431 (1081 S-shells; 350 P-shells; 0 D-shells) The spin state is singlet Nuclear repulsion energy (QM atoms): 41609.128718464315 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 = 5.329071e-15 <<< THRESPDP set to 1.00e+00 1 0.2904363892 -7461.9101504135 -7461.9101504135 10.66 2 0.1343116185 -23.3175191613 -7485.2276695747 10.22 3 0.1222572007 -2.1866906917 -7487.4143602664 9.91 4 0.0267725368 -0.5501240270 -7487.9644842934 9.30 5 0.0052901681 -0.0633924516 -7488.0278767450 8.89 THRESPDP set to 1.03e-04 6 0.0015638687 -0.0047881484 -7488.0326648934 13.41 7 0.0010948587 -0.0006629615 -7488.0333278550 8.47 8 0.0003845480 -0.0001927441 -7488.0335205991 8.10 9 0.0002593641 -0.0000328311 -7488.0335534302 7.88 10 0.0001171129 -0.0000067758 -7488.0335602061 7.67 11 0.0000613103 -0.0000003093 -7488.0335605153 7.34 12 0.0000168576 +0.0000005293 -7488.0335599861 7.01 ------------------------------------------------------------------------ FINAL ENERGY: -7488.0335599861 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {8.407187, -5.702884, -3.201185} (|D| = 10.651350) DEBYE Writing out molden info Total processing time: 114.12 sec Job finished: Wed Jan 12 14:48:46 2011