Priroda 15 (2015.09.14) copyright (c) Dimitri N. Laikov date: Sun Sep 20 17:12:56 2015 parallel on 2 processors node 0: 'laikov' node 1: 'laikov' Memory: 64m + 256m (16m + 1m) molecule input: '' 29 atoms, 186 electrons <$molecule < cartesian < set=L1 < 6 -0.65854074 -0.70411526 0.30575406 < 6 -0.65854318 0.70412535 -0.30575891 < 6 -1.91407893 1.48044211 0.09897594 < 6 -3.18449857 0.70880371 -0.29368968 < 6 -3.18451131 -0.70881715 0.29369724 < 6 -1.91407910 -1.48044305 -0.09895842 < 1 -0.62399508 -0.60038708 1.40661759 < 7 0.62500510 -1.37757786 -0.07947256 < 7 0.62500901 1.37758154 0.07945258 < 1 -0.62401636 0.60039142 -1.40662252 < 1 -1.90088093 1.63958586 1.19464469 < 1 -1.90509375 2.47764019 -0.37411722 < 1 -4.07402986 1.26310510 0.04779723 < 1 -3.25014188 0.65197892 -1.39580065 < 1 -3.25014695 -0.65197366 1.39580771 < 1 -4.07403789 -1.26311553 -0.04780676 < 1 -1.90510866 -2.47764863 0.37411914 < 1 -1.90085256 -1.63956538 -1.19462990 < 1 0.55124907 -1.76123048 -1.03471312 < 1 0.81334002 -2.17813248 0.54117424 < 1 0.55126193 1.76122326 1.03469818 < 1 0.81334022 2.17814480 -0.54118430 < 78 2.18205565 0.00000053 -0.00000454 < 8 3.65879032 -1.34068494 -0.06284784 < 6 4.87378292 -0.78022203 -0.03079653 < 6 4.87378472 0.78021642 0.03080359 < 8 3.65879330 1.34068249 0.06284751 < 8 5.89807010 -1.42479794 -0.05474429 < 8 5.89807338 1.42478978 0.05475753 <$end Atomic Coordinates: 6 -0.65854074 -0.70411526 0.30575406 6 -0.65854318 0.70412535 -0.30575891 6 -1.91407893 1.48044211 0.09897594 6 -3.18449857 0.70880371 -0.29368968 6 -3.18451131 -0.70881715 0.29369724 6 -1.91407910 -1.48044305 -0.09895842 1 -0.62399508 -0.60038708 1.40661759 7 0.62500510 -1.37757786 -0.07947256 7 0.62500901 1.37758154 0.07945258 1 -0.62401636 0.60039142 -1.40662252 1 -1.90088093 1.63958586 1.19464469 1 -1.90509375 2.47764019 -0.37411722 1 -4.07402986 1.26310510 0.04779723 1 -3.25014188 0.65197892 -1.39580065 1 -3.25014695 -0.65197366 1.39580771 1 -4.07403789 -1.26311553 -0.04780676 1 -1.90510866 -2.47764863 0.37411914 1 -1.90085256 -1.63956538 -1.19462990 1 0.55124907 -1.76123048 -1.03471312 1 0.81334002 -2.17813248 0.54117424 1 0.55126193 1.76122326 1.03469818 1 0.81334022 2.17814480 -0.54118430 78 2.18205565 0.00000053 -0.00000454 8 3.65879032 -1.34068494 -0.06284784 6 4.87378292 -0.78022203 -0.03079653 6 4.87378472 0.78021642 0.03080359 8 3.65879330 1.34068249 0.06284751 8 5.89807010 -1.42479794 -0.05474429 8 5.89807338 1.42478978 0.05475753 # formula: H14C8N2O4Pt internuclear distances: C1 | C2 : 1.53528 C6 : 1.53064 H1 : 1.10628 N1 : 1.49981 C2 | C1 : 1.53528 C3 : 1.53064 N2 : 1.49981 H2 : 1.10628 C3 | C2 : 1.53064 C4 : 1.53739 H3 : 1.10724 H4 : 1.10377 C4 | C3 : 1.53739 C5 : 1.53449 H5 : 1.10233 H6 : 1.10553 C5 | C4 : 1.53449 C6 : 1.53739 H7 : 1.10553 H8 : 1.10233 C6 | C1 : 1.53064 C5 : 1.53739 H9 : 1.10377 H10 : 1.10724 H1 | C1 : 1.10628 N1 | C1 : 1.49981 H11 : 1.03204 H12 : 1.03032 Pt1 : 2.08049 N2 | C2 : 1.49981 H13 : 1.03204 H14 : 1.03032 Pt1 : 2.08049 H2 | C2 : 1.10628 H3 | C3 : 1.10724 H4 | C3 : 1.10377 H5 | C4 : 1.10233 H6 | C4 : 1.10553 H7 | C5 : 1.10553 H8 | C5 : 1.10233 H9 | C6 : 1.10377 H10 | C6 : 1.10724 H11 | N1 : 1.03204 H12 | N1 : 1.03032 H13 | N2 : 1.03204 H14 | N2 : 1.03032 Pt1 | N1 : 2.08049 N2 : 2.08049 O1 : 1.99553 C7 : 2.80269 | C8 : 2.80269 O2 : 1.99553 O1 | Pt1 : 1.99553 C7 : 1.33841 C7 | Pt1 : 2.80269 O1 : 1.33841 C8 : 1.56165 O3 : 1.21046 C8 | Pt1 : 2.80269 C7 : 1.56165 O2 : 1.33841 O4 : 1.21046 O2 | Pt1 : 1.99553 C8 : 1.33841 O3 | C7 : 1.21046 O4 | C8 : 1.21046 largest = 10.32852 Finite nucleus model: atomic number 6: a = 6.807750e+08, c = 1.913956e+13 atomic number 1: a = 2.124824e+09, c = 1.758975e+13 atomic number 7: a = 6.286562e+08, c = 1.981495e+13 atomic number 78: a = 1.430988e+08, c = 2.397861e+13 atomic number 8: a = 5.863144e+08, c = 2.039675e+13 atom 6 core = 1 atom 7 core = 1 atom 8 core = 1 atom 78 core = 4, 3, 2, 1 at.d.=0 Basis set input: '/home/dima/work/program/basis/basis4.in' 1 6 C : 14/46 : {3,2,1}/{10,7,3} 2 6 C : 14/46 : {3,2,1}/{10,7,3} 3 6 C : 14/46 : {3,2,1}/{10,7,3} 4 6 C : 14/46 : {3,2,1}/{10,7,3} 5 6 C : 14/46 : {3,2,1}/{10,7,3} 6 6 C : 14/46 : {3,2,1}/{10,7,3} 7 1 H : 5/12 : {2,1}/{6,2} 8 7 N : 14/46 : {3,2,1}/{10,7,3} 9 7 N : 14/46 : {3,2,1}/{10,7,3} 10 1 H : 5/12 : {2,1}/{6,2} 11 1 H : 5/12 : {2,1}/{6,2} 12 1 H : 5/12 : {2,1}/{6,2} 13 1 H : 5/12 : {2,1}/{6,2} 14 1 H : 5/12 : {2,1}/{6,2} 15 1 H : 5/12 : {2,1}/{6,2} 16 1 H : 5/12 : {2,1}/{6,2} 17 1 H : 5/12 : {2,1}/{6,2} 18 1 H : 5/12 : {2,1}/{6,2} 19 1 H : 5/12 : {2,1}/{6,2} 20 1 H : 5/12 : {2,1}/{6,2} 21 1 H : 5/12 : {2,1}/{6,2} 22 1 H : 5/12 : {2,1}/{6,2} 23 78 Pt : 68/315 : {8,7,5,2}/{30,29,20,14} 24 8 O : 14/46 : {3,2,1}/{10,7,3} 25 6 C : 14/46 : {3,2,1}/{10,7,3} 26 6 C : 14/46 : {3,2,1}/{10,7,3} 27 8 O : 14/46 : {3,2,1}/{10,7,3} 28 8 O : 14/46 : {3,2,1}/{10,7,3} 29 8 O : 14/46 : {3,2,1}/{10,7,3} Basis set input: '/home/dima/work/program/basis/basis4.in' 1 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 2 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 3 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 4 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 5 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 6 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 7 1 H : 5/15 : {2,1}/{6,3} 8 7 N : 40/100 : {6,4,3,1}/{10,9,7,4} 9 7 N : 40/100 : {6,4,3,1}/{10,9,7,4} 10 1 H : 5/15 : {2,1}/{6,3} 11 1 H : 5/15 : {2,1}/{6,3} 12 1 H : 5/15 : {2,1}/{6,3} 13 1 H : 5/15 : {2,1}/{6,3} 14 1 H : 5/15 : {2,1}/{6,3} 15 1 H : 5/15 : {2,1}/{6,3} 16 1 H : 5/15 : {2,1}/{6,3} 17 1 H : 5/15 : {2,1}/{6,3} 18 1 H : 5/15 : {2,1}/{6,3} 19 1 H : 5/15 : {2,1}/{6,3} 20 1 H : 5/15 : {2,1}/{6,3} 21 1 H : 5/15 : {2,1}/{6,3} 22 1 H : 5/15 : {2,1}/{6,3} 23 78 Pt : 427/893 : {18,17,16,14,11,5,2}/{30,27,25,22,19,16,12} 24 8 O : 40/100 : {6,4,3,1}/{10,9,7,4} 25 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 26 6 C : 40/100 : {6,4,3,1}/{10,9,7,4} 27 8 O : 40/100 : {6,4,3,1}/{10,9,7,4} 28 8 O : 40/100 : {6,4,3,1}/{10,9,7,4} 29 8 O : 40/100 : {6,4,3,1}/{10,9,7,4} +--------------------------------------- | Number of atoms 29 | Charge of molecule 0 | Spin multiplicity 1 | Number of alpha electrons 93 | Number of beta electrons 93 | Number of core electrons 44 | Theoretical Method DFT | Approximation to E(xc) PBE | Dimension of wavefunction basis 334 | Dimension of auxiliary basis 1057 | Hamiltonian: scalar-relativistic | Speed of Light = 137.0359895000 +--------------------------------------- scf options: conv=1.0e-06, 1.0e-03; iter=16,16 cut-off for S,T,V integrals: 1.0e-10 (1.0e-06) grid: accuracy=1.0e-08,1.0e-05, cut=1.0e-10,1.0e-07, t=0 Geometry optimization options: Coordinates: internal Tolerance on gradient = 0.00010000 Tolerance on displacement = 0.01000000 Trust radius = 0.20000000 (max), 0.01250000 (min) Maximum number of steps = 100 Updated hessian used Geometry Optimization Step 0: 87 cartesian, 363 internal coordinates 81 independent variables time: Geometry Optimization : 0.0 [ 0.0 0.0 ] 94.2% 0.0 Initial Guess time: atomic calculations : 1.5 [ 1.5 0.0 ] 50.0% 1.5 time: Orthogonalize : 0.0 [ 0.0 0.0 ] 92.5% 0.0 time: Initial Guess : 3.2 [ 1.6 1.6 ] 100.0% 1.6 Scalar Relativistic Density Functional Calculation: time: One-Electron Integrals : 3.2 [ 3.0 0.2 ] 53.0% 3.0 time: Inversion of V-Matrix : 0.5 [ 0.5 0.0 ] 50.1% 0.5 time: Orthogonalize : 0.0 [ 0.0 0.0 ] 92.3% 0.0 it. energy energy change gradient time Grid: 52816 points 0 -19144.8422602906 0.0000000000 0.27047700 24.6 1 0.13104130 2.5 2 0.03312587 5.0 3 hmin = -0.007 0.00905751 7.4 1 -19147.3456950522 -2.5034347616 0.16128848 39.6 1 0.03995186 2.5 2 0.01258435 5.0 2 -19148.2123285241 -0.8666334719 0.08186110 52.1 1 0.02468413 2.5 2 0.00609974 5.0 3 -19148.3366628452 -0.1243343211 0.01834860 64.6 1 0.00731059 2.5 2 0.00137732 5.0 3 0.00077185 7.4 4 0.00018061 9.9 Grid: 336124 points 4 -19148.3399934651 -0.0033306199 0.00090904 119.1 1 0.00049068 2.5 2 0.00015704 5.0 3 0.00009117 7.6 4 0.00004212 10.1 5 0.00002128 12.6 6 0.00000875 15.2 7 0.00000396 17.7 8 0.00000150 20.2 9 0.00000052 22.7 5 -19148.3400739500 -0.0000804849 0.00000570 153.7 1 0.00000225 2.5 2 0.00000081 5.0 3 0.00000052 7.6 4 0.00000023 10.1 6 -19148.3400739504 -0.0000000004 0.00000021 175.7 converged! time: Coulomb-type Integrals : 73.4 [ 43.6 29.7 ] 84.1% 43.6 time: Grid Construction : 40.1 [ 20.1 20.1 ] 100.0% 20.1 time: Numerical Integration : 38.8 [ 19.4 19.4 ] 100.0% 19.4 time: Diagonalization : 0.8 [ 0.4 0.4 ] 99.4% 0.4 time: Matrix Multiply : 1.8 [ 0.9 0.9 ] 100.0% 0.9 time: SCF Equations : 176.1 [ 88.3 87.8 ] 99.8% 88.3 7 F, 24 F1 E = -19148.34007395 T = 0.00000000 V = 0.00000000 J = 9876.79307244 Ex = -444.26106325 Ec = -8.41790421 dipole = 7.109618 au ( 18.070986 D) One-Electron Energies (alpha) occupied: 86 -0.256458 87 -0.240373 88 -0.218538 89 -0.197558 90 -0.192841 91 -0.184414 92 -0.176538 93 -0.158433 virtual: 94 -0.047911 95 -0.030624 96 -0.009652 97 -0.008890 98 -0.001842 99 0.017336 100 0.036535 101 0.065236 time: One-Electron Gradient : 5.1 [ 2.8 2.4 ] 92.8% 2.8 time: Coulomb-type Gradient : 16.0 [ 8.5 7.6 ] 94.7% 8.5 time: Ex. - Corr. Gradient : 13.3 [ 6.7 6.7 ] 100.0% 6.7 eng>$Energy eng> E=-1.914834007395e+04 eng> D=-7.10961843e+00 6.99402170e-06 -7.51716161e-06 eng> G= 2.17365251e-05 -9.80556752e-06 -2.03923825e-05 eng> 2.20894661e-05 1.36857945e-05 1.63674293e-05 eng> -1.97751604e-05 7.04190626e-06 -5.69787413e-05 eng> 6.39584666e-06 1.90060660e-05 3.48043324e-05 eng> -7.92960362e-07 -2.34352498e-05 -3.28535223e-05 eng> -1.96432536e-05 -8.13153822e-06 6.11558548e-05 eng> 4.06963995e-06 4.43637598e-06 3.13886221e-06 eng> -8.23930990e-06 2.34125888e-05 3.52113377e-06 eng> -8.07023695e-06 -2.38033241e-05 -5.79594289e-06 eng> 4.40300832e-06 -5.57900971e-06 -3.25685838e-06 eng> -3.31505260e-06 -8.30104997e-06 9.19618842e-06 eng> 4.05993794e-06 -6.30557177e-06 1.30028434e-05 eng> 2.44817170e-07 -7.41110956e-06 2.56832869e-06 eng> -1.87461412e-05 5.24510626e-06 -7.86508383e-06 eng> -1.69300172e-05 -3.28947813e-06 8.10285890e-06 eng> -9.15778133e-08 7.10082591e-06 -4.01050594e-06 eng> 9.12052625e-07 5.68054185e-06 -1.35949754e-05 eng> 6.47362425e-08 1.01476658e-05 -8.70211016e-06 eng> -1.35295062e-05 9.88466819e-06 -1.50988700e-06 eng> 2.12989925e-05 1.62708095e-05 9.86331600e-06 eng> -1.35114761e-05 -1.02982452e-05 1.49401509e-06 eng> 2.13853225e-05 -1.57647784e-05 -9.14585313e-06 eng> 9.24809417e-06 3.69580203e-08 1.10936866e-06 eng> 4.85131112e-06 -2.79776035e-06 -3.07200384e-04 eng> -5.74714565e-06 -8.53350255e-06 9.96085582e-04 eng> -5.30949667e-06 8.39628091e-06 -9.96172092e-04 eng> 4.78157645e-06 3.07737856e-06 3.07042107e-04 eng> 4.10664540e-06 2.99864218e-06 -2.63634231e-04 eng> 4.05336258e-06 -2.96542373e-06 2.63660350e-04 eng>$end G(max) = 0.00099622 |G| = 0.00152675 Geometry Optimization Step 1: Energy: -19148.34007395 87 cartesian, 363 internal coordinates 81 independent variables include g max. gradient = 0.0000885 (internal), 0.0009962 (cartesian) max. displacement = 0.0008036 (internal), 0.0006797 (cartesian) iter 0: rmax = 0.0008035672, xmax = 0.0006796765 iter 1: rmax = 0.0000001733, xmax = 0.0000001182 iter 2: rmax = 0.0000000827, xmax = 0.0000000000 max. displacement = 0.0008036 (internal), 0.0006797 (cartesian) OPTIMIZATION CONVERGED in 0 steps! MOL>$molecule MOL> z-matrix MOL> set=L1 MOL> 6 MOL> 6 1 1.53528165 MOL> 6 2 1.53063648 1 111.093880 MOL> 6 3 1.53739331 2 110.838077 1 56.073074 MOL> 6 4 1.53449415 3 111.464490 2 -55.110802 MOL> 6 5 1.53739488 4 111.463313 3 54.771542 MOL> 1 1 1.10627910 2 108.080474 -6 109.650621 MOL> 7 1 1.49981377 6 113.974682 -2 108.033377 MOL> 7 2 1.49981244 3 113.975132 -1 108.033236 MOL> 1 2 1.10627913 1 108.080182 -3 109.650796 MOL> 1 3 1.10724475 4 109.556078 -2 108.952143 MOL> 1 3 1.10376713 2 109.767448 -4 110.530588 MOL> 1 4 1.10232901 5 110.240249 -3 109.591868 MOL> 1 4 1.10552553 3 109.237593 -5 109.519036 MOL> 1 5 1.10552554 6 109.237345 -4 109.518136 MOL> 1 5 1.10232900 4 110.240551 -6 109.592247 MOL> 1 6 1.10376710 1 109.769305 -5 110.530046 MOL> 1 6 1.10724471 5 109.556346 -1 108.949470 MOL> 1 8 1.03204351 1 110.090105 2 81.368565 MOL> 1 8 1.03032043 1 110.524501 19 117.212766 MOL> 1 9 1.03204348 2 110.089679 1 81.368048 MOL> 1 9 1.03032049 2 110.524927 21 117.212564 MOL> 78 8 2.08049124 -9 2.08048963 2 -164.922624 MOL> 8 23 1.99552803 8 96.187209 9 -179.582334 MOL> 6 24 1.33841435 23 112.935260 8 -179.856221 MOL> 6 25 1.56165385 24 114.794893 23 0.684818 MOL> 8 26 1.33841442 25 114.794895 24 -0.935100 MOL> 8 25 1.21046099 26 122.199539 24 -179.615981 MOL> 8 26 1.21046101 25 122.199541 27 -179.615983 MOL>$end MOL> Energy = -19148.34007395 Atomic Coordinates: 6 -0.65854074 -0.70411526 0.30575406 6 -0.65854318 0.70412535 -0.30575891 6 -1.91407893 1.48044211 0.09897594 6 -3.18449857 0.70880371 -0.29368968 6 -3.18451131 -0.70881715 0.29369724 6 -1.91407910 -1.48044305 -0.09895842 1 -0.62399508 -0.60038708 1.40661759 7 0.62500510 -1.37757786 -0.07947256 7 0.62500901 1.37758154 0.07945258 1 -0.62401636 0.60039142 -1.40662252 1 -1.90088093 1.63958586 1.19464469 1 -1.90509375 2.47764019 -0.37411722 1 -4.07402986 1.26310510 0.04779723 1 -3.25014188 0.65197892 -1.39580065 1 -3.25014695 -0.65197366 1.39580771 1 -4.07403789 -1.26311553 -0.04780676 1 -1.90510866 -2.47764863 0.37411914 1 -1.90085256 -1.63956538 -1.19462990 1 0.55124907 -1.76123048 -1.03471312 1 0.81334002 -2.17813248 0.54117424 1 0.55126193 1.76122326 1.03469818 1 0.81334022 2.17814480 -0.54118430 78 2.18205565 0.00000053 -0.00000454 8 3.65879032 -1.34068494 -0.06284784 6 4.87378292 -0.78022203 -0.03079653 6 4.87378472 0.78021642 0.03080359 8 3.65879330 1.34068249 0.06284751 8 5.89807010 -1.42479794 -0.05474429 8 5.89807338 1.42478978 0.05475753 # time: Geometry Optimization : 0.1 [ 0.1 0.0 ] 81.7% 0.1 ============================================================ Memory used = 22705 KB Memory used = 7170 KB Disk used = 122645 KB, 73735 KB written, 542826 KB read Disk used = 0 KB, 0 KB written, 542826 KB read Message passing statistics: node sent KB # msg time received time 0 187790 10394 0.1 87132 10874 1.2 1 87132 10874 1.5 187790 10394 36.6 CPU time = 123.86 sec = 2.06 min = 0.03 hr = 99.99% CPU time = 123.76 sec = 2.06 min = 0.03 hr = 99.92% REAL time = 123.86 sec = 2.06 min = 0.03 hr ratio = 199.91% date: Sun Sep 20 17:15:00 2015 time: Geometry Optimization : 0.1 [ 0.1 0.0 ] 81.7% 0.1 time: Initial Guess : 3.2 [ 1.6 1.6 ] 100.0% 1.6 time: atomic calculations : 1.5 [ 1.5 0.0 ] 50.0% 1.5 time: One-Electron Integrals : 3.6 [ 3.5 0.2 ] 52.6% 3.5 time: Diagonalize : 0.7 [ 0.4 0.3 ] 91.5% 0.4 time: Matrix Multiply : 1.9 [ 0.9 0.9 ] 100.0% 0.9 time: Orthogonalize : 0.1 [ 0.0 0.0 ] 88.7% 0.0 time: SCF Equations : 176.1 [ 88.3 87.8 ] 99.8% 88.3 time: Inversion of V-Matrix : 0.5 [ 0.5 0.0 ] 50.1% 0.5 time: Coulomb-type Integrals : 73.4 [ 43.6 29.7 ] 84.1% 43.6 time: Grid Construction : 40.1 [ 20.1 20.1 ] 100.0% 20.1 time: Numerical Integration : 38.8 [ 19.4 19.4 ] 100.0% 19.4 time: Diagonalization : 0.8 [ 0.4 0.4 ] 99.4% 0.4 time: Plane Rotations : 0.0 [ 0.0 0.0 ] 0.0% 0.0 time: Lagrangian : 0.0 [ 0.0 0.0 ] 0.0% 0.0 time: scf equations : 60.1 [ 30.0 30.0 ] 100.0% 30.0 time: Ex. - Corr. Response : 20.7 [ 10.4 10.4 ] 100.0% 10.4 time: rotate : 0.1 [ 0.0 0.0 ] 99.6% 0.0 time: One-Electron Gradient : 5.1 [ 2.8 2.4 ] 92.8% 2.8 time: Coulomb-type Gradient : 16.0 [ 8.5 7.6 ] 94.7% 8.5 time: Ex. - Corr. Gradient : 13.3 [ 6.7 6.7 ] 100.0% 6.7