*********************************************************** * 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 14:52:12 2011 On firegpu-6-3.local (available memory: 70830 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: DFT BLYP DFT functional: BLYP 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 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 Setting up the DFT grid... time to set the grid = 1.59 s DFT grid points: 430799 (950 points/atom) Setting up the DFT grid... time to set the grid = 8.91 s DFT grid points: 2700791 (5962 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy Energy Time(s) ---------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 5.329071e-15 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 2 <<< 1 0.2776563411 -7508.1676470266 1366.0062260406 -1077.8762816029 -7508.1676470266 10.44 >>> SWITCHING TO GRID 0 <<< 2 0.8530471740 +11.1180024869 1366.0175718315 -1133.6625006472 -7497.0496445397 6.10 3 1.0569578483 +20.0732283952 1365.9752610277 -1114.5857757073 -7476.9764161445 6.16 4 0.4270783290 +160.0388051541 1365.9792353751 -1118.4795191890 -7316.9376109903 6.19 5 0.1762458798 -215.4542277623 1365.9750691483 -1112.9843291306 -7532.3918387526 6.09 6 0.2044497465 +4.2367973281 1365.9703725541 -1107.5474232308 -7528.1550414245 6.09 7 0.2762583896 +3.8036908380 1365.9783903257 -1109.0513672022 -7524.3513505865 6.07 8 0.0945584916 -10.3819420209 1365.9785960406 -1110.3936606004 -7534.7332926074 6.00 9 0.0461728121 -0.2352927430 1365.9778500575 -1110.4955380784 -7534.9685853504 5.97 10 0.0328194149 -0.0341539786 1365.9768734293 -1110.2864059567 -7535.0027393289 5.92 11 0.0073016075 -0.0450860084 1365.9768634569 -1110.2910411197 -7535.0478253373 5.93 THRESPDP set to 1.02e-04 >>> SWITCHING TO GRID 2 <<< 12 0.0065740434 -0.0134522987 1366.0026201397 -1110.3359481128 -7535.0612776361 13.27 13 0.0062306619 -0.0008697865 1366.0025993108 -1110.3872704578 -7535.0621474226 12.46 14 0.0041550318 -0.0003509548 1366.0025824602 -1110.3745487933 -7535.0624983774 12.36 15 0.0018285892 -0.0002857167 1366.0025896988 -1110.3752324176 -7535.0627840941 12.20 16 0.0029928116 -0.0000323956 1366.0025906493 -1110.3737783579 -7535.0628164896 12.18 17 0.0012162054 -0.0000544436 1366.0025874440 -1110.3692629703 -7535.0628709332 12.15 18 0.0011378015 -0.0000219054 1366.0025839953 -1110.3808287585 -7535.0628928387 12.17 19 0.0004697628 -0.0000065594 1366.0025849443 -1110.3787249794 -7535.0628993980 12.11 20 0.0002922280 -0.0000023770 1366.0025862370 -1110.3737111594 -7535.0629017751 12.06 21 0.0000507348 -0.0000008936 1366.0025856608 -1110.3759620833 -7535.0629026686 12.00 22 0.0000444677 +0.0000005075 1366.0025857355 -1110.3766662701 -7535.0629021611 11.98 23 0.0000160245 -0.0000018454 1366.0025857520 -1110.3762539338 -7535.0629040066 11.89 ---------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7535.0629040066 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {6.431013, -4.745070, -2.926287} (|D| = 8.510980) DEBYE Writing out molden info Total processing time: 233.55 sec Job finished: Wed Jan 12 14:56:29 2011