Program PHONON v.6.7MaX starts on 1Nov2021 at 15: 1:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 256 processor cores Number of MPI processes: 256 Threads/MPI process: 1 MPI processes distributed on 8 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 64 Waiting for input... Reading input from standard input Reading xml data from directory: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/FS4H.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 390 130 37 26593 5119 789 Max 391 131 38 26597 5120 792 Sum 25021 8345 2399 1702125 327641 50587 Check: negative core charge= -0.000004 Reading collected, re-writing distributed wavefunctions Phonon calculation with DFPT+U; please cite A. Floris et al., Phys. Rev. B 84, 161102(R) (2011) A. Floris et al., Phys. Rev. B 101, 064305 (2020) in publications or presentations arising from this work. Eigenvectors exchange needed 40 149 Eigenvectors exchange needed 72 180 Calculation of q = 0.0000000 0.0000000 0.0000000 Normal modes for rozenite bravais-lattice index = -12 lattice parameter (alat) = 14.7840 a.u. unit-cell volume = 4140.2320 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 4 kinetic-energy cut-off = 70.0000 Ry charge density cut-off = 840.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Hubbard parameters: U ( 1) = 8.79030000 celldm(1)= 14.78397 celldm(2)= 1.71200 celldm(3)= 1.26458 celldm(4)= 0.00000 celldm(5)= -0.80606 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.7120 0.0000 ) a(3) = ( -1.0193 0.0000 0.7484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 -0.0000 1.3620 ) b(2) = ( 0.0000 0.5841 -0.0000 ) b(3) = ( 0.0000 0.0000 1.3361 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Fe 55.8450 tau( 1) = ( -0.79493 0.17236 0.69224 ) 2 Fe 55.8450 tau( 2) = ( 0.77561 1.53964 0.05619 ) 3 Fe 55.8450 tau( 3) = ( 0.26595 1.02836 0.43040 ) 4 Fe 55.8450 tau( 4) = ( -0.28527 0.68364 0.31802 ) 5 S 32.0650 tau( 5) = ( -0.19244 0.18997 0.60201 ) 6 S 32.0650 tau( 6) = ( 0.17312 1.52203 0.14641 ) 7 S 32.0650 tau( 7) = ( -0.33654 1.04597 0.52062 ) 8 S 32.0650 tau( 8) = ( 0.31722 0.66603 0.22780 ) 9 O 15.9994 tau( 9) = ( 0.75661 0.08854 0.00139 ) 10 O 15.9994 tau( 10) = ( -0.77593 1.62346 0.74703 ) 11 O 15.9994 tau( 11) = ( -0.26627 0.94454 0.37282 ) 12 O 15.9994 tau( 12) = ( 0.24695 0.76746 0.37560 ) 13 O 15.9994 tau( 13) = ( -0.02004 0.12246 0.55326 ) 14 O 15.9994 tau( 14) = ( 0.00071 1.58954 0.19517 ) 15 O 15.9994 tau( 15) = ( -0.50895 0.97846 0.56938 ) 16 O 15.9994 tau( 16) = ( 0.48963 0.73354 0.17904 ) 17 O 15.9994 tau( 17) = ( -0.30891 0.16778 0.44971 ) 18 O 15.9994 tau( 18) = ( 0.28959 1.54422 0.29871 ) 19 O 15.9994 tau( 19) = ( -0.22007 1.02378 0.67292 ) 20 O 15.9994 tau( 20) = ( 0.20075 0.68822 0.07550 ) 21 O 15.9994 tau( 21) = ( -0.18711 0.37237 0.65152 ) 22 O 15.9994 tau( 22) = ( 0.16779 1.33963 0.09690 ) 23 O 15.9994 tau( 23) = ( -0.34187 1.22837 0.47111 ) 24 O 15.9994 tau( 24) = ( 0.32255 0.48363 0.27731 ) 25 O 15.9994 tau( 25) = ( 0.33691 0.12854 0.47204 ) 26 O 15.9994 tau( 26) = ( -0.35623 1.58346 0.27638 ) 27 O 15.9994 tau( 27) = ( -0.86589 0.98454 0.65059 ) 28 O 15.9994 tau( 28) = ( 0.84657 0.72746 0.09783 ) 29 O 15.9994 tau( 29) = ( 0.08710 0.23398 0.16240 ) 30 O 15.9994 tau( 30) = ( -0.10642 1.47802 0.58602 ) 31 O 15.9994 tau( 31) = ( 0.40324 1.08998 0.21181 ) 32 O 15.9994 tau( 32) = ( -0.42256 0.62202 0.53661 ) 33 O 15.9994 tau( 33) = ( 0.44087 0.20674 0.08520 ) 34 O 15.9994 tau( 34) = ( -0.46019 1.50526 0.66322 ) 35 O 15.9994 tau( 35) = ( 0.04947 1.06274 0.28901 ) 36 O 15.9994 tau( 36) = ( -0.06880 0.64926 0.45941 ) 37 O 15.9994 tau( 37) = ( -0.80416 0.42010 0.60842 ) 38 O 15.9994 tau( 38) = ( 0.78484 1.29190 0.14001 ) 39 O 15.9994 tau( 39) = ( 0.27518 1.27610 0.51422 ) 40 O 15.9994 tau( 40) = ( -0.29450 0.43590 0.23421 ) 41 H 1.0079 tau( 41) = ( -0.53699 0.14563 0.47286 ) 42 H 1.0079 tau( 42) = ( 0.51767 1.56637 0.27557 ) 43 H 1.0079 tau( 43) = ( 0.00801 1.00163 0.64978 ) 44 H 1.0079 tau( 44) = ( -0.02733 0.71037 0.09865 ) 45 H 1.0079 tau( 45) = ( 0.31469 0.01995 0.40844 ) 46 H 1.0079 tau( 46) = ( -0.33401 1.69205 0.33998 ) 47 H 1.0079 tau( 47) = ( -0.84367 0.87595 0.71419 ) 48 H 1.0079 tau( 48) = ( 0.82435 0.83605 0.03423 ) 49 H 1.0079 tau( 49) = ( 0.16050 0.29909 0.24256 ) 50 H 1.0079 tau( 50) = ( -0.17982 1.41291 0.50586 ) 51 H 1.0079 tau( 51) = ( 0.32984 1.15509 0.13165 ) 52 H 1.0079 tau( 52) = ( -0.34916 0.55691 0.61677 ) 53 H 1.0079 tau( 53) = ( 0.04404 0.13243 0.22426 ) 54 H 1.0079 tau( 54) = ( -0.06336 1.57958 0.52416 ) 55 H 1.0079 tau( 55) = ( 0.44630 0.98843 0.14995 ) 56 H 1.0079 tau( 56) = ( -0.46563 0.72358 0.59847 ) 57 H 1.0079 tau( 57) = ( 0.45495 0.31717 0.14551 ) 58 H 1.0079 tau( 58) = ( -0.47427 1.39483 0.60292 ) 59 H 1.0079 tau( 59) = ( 0.03539 1.17317 0.22871 ) 60 H 1.0079 tau( 60) = ( -0.05471 0.53883 0.51972 ) 61 H 1.0079 tau( 61) = ( 0.55696 0.16485 0.05248 ) 62 H 1.0079 tau( 62) = ( -0.57628 1.54715 0.69594 ) 63 H 1.0079 tau( 63) = ( -0.06662 1.02085 0.32173 ) 64 H 1.0079 tau( 64) = ( 0.04730 0.69115 0.42669 ) 65 H 1.0079 tau( 65) = ( 0.27076 0.44682 0.50941 ) 66 H 1.0079 tau( 66) = ( -0.29008 1.26518 0.23901 ) 67 H 1.0079 tau( 67) = ( -0.79974 1.30282 0.61322 ) 68 H 1.0079 tau( 68) = ( 0.78042 0.40918 0.13520 ) 69 H 1.0079 tau( 69) = ( -0.28954 0.33660 0.31461 ) 70 H 1.0079 tau( 70) = ( 0.27022 1.37540 0.43381 ) 71 H 1.0079 tau( 71) = ( 0.77988 1.19260 0.05960 ) 72 H 1.0079 tau( 72) = ( -0.79920 0.51940 0.68883 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 5 Sym.Ops. (with q -> -q+G ) G cutoff = 4650.5250 ( 26597 G-vectors) FFT grid: (144,240,180) G cutoff = 1550.1750 ( 5120 G-vectors) smooth grid: ( 80,144,100) number of k points= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 k( 2) = ( 0.0000000 0.0000000 -0.6680713), wk = 0.5000000 k( 3) = ( -0.5000000 0.0000000 -0.6809792), wk = 0.5000000 k( 4) = ( -0.5000000 0.0000000 -1.3490506), wk = 0.5000000 PseudoPot. # 1 for Fe read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/fe_pbe_v1.5.uspp.F.UPF MD5 check sum: a130daea23fe5165f5d574ae7f82ed95 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for S read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/s_pbe_v1.4.uspp.F.UPF MD5 check sum: 88d86576ff6df21479756cfb9bdac1df Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 PseudoPot. # 3 for O read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 4 for H read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/h_pbe_v1.4.uspp.F.UPF MD5 check sum: 761ae9a214b05c3daf00ab9f6b793d6f Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.700 Mode symmetry, C_2h (2/m) point group: Atomic displacements: There are 213 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Representation 7 1 modes - To be done Representation 8 1 modes - To be done Representation 9 1 modes - To be done Representation 10 1 modes - To be done Representation 11 1 modes - To be done Representation 12 1 modes - To be done Representation 13 1 modes - To be done Representation 14 1 modes - To be done Representation 15 1 modes - To be done Representation 16 1 modes - To be done Representation 17 1 modes - To be done Representation 18 1 modes - To be done Representation 19 1 modes - To be done Representation 20 1 modes - To be done Representation 21 1 modes - To be done Representation 22 1 modes - To be done Representation 23 1 modes - To be done Representation 24 1 modes - To be done Representation 25 1 modes - To be done Representation 26 1 modes - To be done Representation 27 1 modes - To be done Representation 28 1 modes - To be done Representation 29 1 modes - To be done Representation 30 1 modes - To be done Representation 31 1 modes - To be done Representation 32 1 modes - To be done Representation 33 1 modes - To be done Representation 34 1 modes - To be done Representation 35 1 modes - To be done Representation 36 1 modes - To be done Representation 37 1 modes - To be done Representation 38 1 modes - To be done Representation 39 1 modes - To be done Representation 40 2 modes - To be done Representation 41 1 modes - To be done Representation 42 1 modes - To be done Representation 43 1 modes - To be done Representation 44 1 modes - To be done Representation 45 1 modes - To be done Representation 46 1 modes - To be done Representation 47 1 modes - To be done Representation 48 1 modes - To be done Representation 49 1 modes - To be done Representation 50 1 modes - To be done Representation 51 1 modes - To be done Representation 52 1 modes - To be done Representation 53 1 modes - To be done Representation 54 1 modes - To be done Representation 55 1 modes - To be done Representation 56 1 modes - To be done Representation 57 1 modes - To be done Representation 58 1 modes - To be done Representation 59 1 modes - To be done Representation 60 1 modes - To be done Representation 61 1 modes - To be done Representation 62 1 modes - To be done Representation 63 1 modes - To be done Representation 64 1 modes - To be done Representation 65 1 modes - To be done Representation 66 1 modes - To be done Representation 67 1 modes - To be done Representation 68 1 modes - To be done Representation 69 1 modes - To be done Representation 70 1 modes - To be done Representation 71 2 modes - To be done Representation 72 1 modes - To be done Representation 73 1 modes - To be done Representation 74 1 modes - To be done Representation 75 1 modes - To be done Representation 76 1 modes - To be done Representation 77 1 modes - To be done Representation 78 1 modes - To be done Representation 79 1 modes - To be done Representation 80 1 modes - To be done Representation 81 1 modes - To be done Representation 82 1 modes - To be done Representation 83 1 modes - To be done Representation 84 1 modes - To be done Representation 85 1 modes - To be done Representation 86 1 modes - To be done Representation 87 1 modes - To be done Representation 88 1 modes - To be done Representation 89 1 modes - To be done Representation 90 1 modes - To be done Representation 91 1 modes - To be done Representation 92 1 modes - To be done Representation 93 1 modes - To be done Representation 94 1 modes - To be done Representation 95 1 modes - To be done Representation 96 1 modes - To be done Representation 97 1 modes - To be done Representation 98 1 modes - To be done Representation 99 1 modes - To be done Representation 100 1 modes - To be done Representation 101 1 modes - To be done Representation 102 1 modes - To be done Representation 103 1 modes - To be done Representation 104 1 modes - To be done Representation 105 1 modes - To be done Representation 106 1 modes - To be done Representation 107 1 modes - To be done Representation 108 1 modes - To be done Representation 109 1 modes - To be done Representation 110 1 modes - To be done Representation 111 1 modes - To be done Representation 112 1 modes - To be done Representation 113 1 modes - To be done Representation 114 1 modes - To be done Representation 115 1 modes - To be done Representation 116 1 modes - To be done Representation 117 1 modes - To be done Representation 118 1 modes - To be done Representation 119 1 modes - To be done Representation 120 1 modes - To be done Representation 121 1 modes - To be done Representation 122 1 modes - To be done Representation 123 1 modes - To be done Representation 124 1 modes - To be done Representation 125 1 modes - To be done Representation 126 1 modes - To be done Representation 127 1 modes - To be done Representation 128 1 modes - To be done Representation 129 1 modes - To be done Representation 130 1 modes - To be done Representation 131 1 modes - To be done Representation 132 1 modes - To be done Representation 133 1 modes - To be done Representation 134 1 modes - To be done Representation 135 1 modes - To be done Representation 136 1 modes - To be done Representation 137 1 modes - To be done Representation 138 1 modes - To be done Representation 139 1 modes - To be done Representation 140 1 modes - To be done Representation 141 1 modes - To be done Representation 142 2 modes - To be done Representation 143 1 modes - To be done Representation 144 1 modes - To be done Representation 145 1 modes - To be done Representation 146 1 modes - To be done Representation 147 1 modes - To be done Representation 148 1 modes - To be done Representation 149 1 modes - To be done Representation 150 1 modes - To be done Representation 151 1 modes - To be done Representation 152 1 modes - To be done Representation 153 1 modes - To be done Representation 154 1 modes - To be done Representation 155 1 modes - To be done Representation 156 1 modes - To be done Representation 157 1 modes - To be done Representation 158 1 modes - To be done Representation 159 1 modes - To be done Representation 160 1 modes - To be done Representation 161 1 modes - To be done Representation 162 1 modes - To be done Representation 163 1 modes - To be done Representation 164 1 modes - To be done Representation 165 1 modes - To be done Representation 166 1 modes - To be done Representation 167 1 modes - To be done Representation 168 1 modes - To be done Representation 169 1 modes - To be done Representation 170 1 modes - To be done Representation 171 1 modes - To be done Representation 172 1 modes - To be done Representation 173 1 modes - To be done Representation 174 1 modes - To be done Representation 175 1 modes - To be done Representation 176 1 modes - To be done Representation 177 1 modes - To be done Representation 178 1 modes - To be done Representation 179 1 modes - To be done Representation 180 1 modes - To be done Representation 181 1 modes - To be done Representation 182 1 modes - To be done Representation 183 1 modes - To be done Representation 184 1 modes - To be done Representation 185 1 modes - To be done Representation 186 1 modes - To be done Representation 187 1 modes - To be done Representation 188 1 modes - To be done Representation 189 1 modes - To be done Representation 190 1 modes - To be done Representation 191 1 modes - To be done Representation 192 1 modes - To be done Representation 193 1 modes - To be done Representation 194 1 modes - To be done Representation 195 1 modes - To be done Representation 196 1 modes - To be done Representation 197 1 modes - To be done Representation 198 1 modes - To be done Representation 199 1 modes - To be done Representation 200 1 modes - To be done Representation 201 1 modes - To be done Representation 202 1 modes - To be done Representation 203 1 modes - To be done Representation 204 1 modes - To be done Representation 205 1 modes - To be done Representation 206 1 modes - To be done Representation 207 1 modes - To be done Representation 208 1 modes - To be done Representation 209 1 modes - To be done Representation 210 1 modes - To be done Representation 211 1 modes - To be done Representation 212 1 modes - To be done Representation 213 1 modes - To be done Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized Calculating the dnsbare matrix... Calculating the dnsorth_cart matrix... Alpha used in Ewald sum = 2.8000 ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Fe 2.952 374.666 S 3.180 193.230 O 2.536 24.284 H 1.892 4.857 Calculating the D2 contribution to the dynamical matrix. D2 energy = -0.41867901 Ry Done. Calculating the d2ns_bare matrix. It might take a while! k point # 1 out of 1 PHONON : 1d14h14m CPU 1d14h24m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time :138321.4 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-08 iter # 2 total cpu time :138346.7 secs av.it.: 22.2 thresh= 1.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.182E-09 iter # 3 total cpu time :138378.5 secs av.it.: 21.2 thresh= 9.045E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.703E-10 iter # 4 total cpu time :138399.5 secs av.it.: 22.5 thresh= 1.644E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.868E-11 iter # 5 total cpu time :138427.4 secs av.it.: 21.8 thresh= 6.220E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.798E-12 iter # 6 total cpu time :138451.0 secs av.it.: 22.5 thresh= 1.673E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.953E-13 iter # 7 total cpu time :138473.4 secs av.it.: 23.0 thresh= 4.420E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.539E-14 iter # 8 total cpu time :138493.6 secs av.it.: 22.5 thresh= 1.881E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.785E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time :139067.6 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.301E-10 iter # 2 total cpu time :139090.1 secs av.it.: 22.0 thresh= 1.141E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.350E-11 iter # 3 total cpu time :139109.6 secs av.it.: 21.5 thresh= 9.138E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.683E-12 iter # 4 total cpu time :139130.0 secs av.it.: 22.2 thresh= 1.919E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.568E-13 iter # 5 total cpu time :139149.0 secs av.it.: 23.0 thresh= 5.973E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-13 iter # 6 total cpu time :139191.2 secs av.it.: 22.2 thresh= 3.295E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.285E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time :139738.1 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.848E-09 iter # 2 total cpu time :139767.9 secs av.it.: 22.2 thresh= 9.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.749E-09 iter # 3 total cpu time :139829.1 secs av.it.: 22.5 thresh= 5.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-10 iter # 4 total cpu time :139851.9 secs av.it.: 22.5 thresh= 1.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.946E-11 iter # 5 total cpu time :139874.9 secs av.it.: 22.5 thresh= 4.412E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.016E-12 iter # 6 total cpu time :139893.6 secs av.it.: 22.5 thresh= 1.737E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.849E-14 iter # 7 total cpu time :139914.9 secs av.it.: 23.2 thresh= 3.138E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.556E-14 iter # 8 total cpu time :139937.7 secs av.it.: 22.8 thresh= 1.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.512E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time :140479.0 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.625E-09 iter # 2 total cpu time :140523.3 secs av.it.: 21.5 thresh= 7.500E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.429E-10 iter # 3 total cpu time :140554.6 secs av.it.: 22.8 thresh= 2.330E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.566E-10 iter # 4 total cpu time :140577.5 secs av.it.: 22.5 thresh= 1.252E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-11 iter # 5 total cpu time :140598.8 secs av.it.: 21.8 thresh= 3.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.140E-12 iter # 6 total cpu time :140617.5 secs av.it.: 22.5 thresh= 1.068E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-13 iter # 7 total cpu time :140640.7 secs av.it.: 22.8 thresh= 3.593E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-14 iter # 8 total cpu time :140667.5 secs av.it.: 23.5 thresh= 1.035E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.353E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time :141213.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.402E-09 iter # 2 total cpu time :141254.5 secs av.it.: 22.2 thresh= 8.604E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.580E-09 iter # 3 total cpu time :141287.6 secs av.it.: 21.8 thresh= 5.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.760E-10 iter # 4 total cpu time :141313.3 secs av.it.: 21.8 thresh= 1.939E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.862E-11 iter # 5 total cpu time :141334.0 secs av.it.: 21.8 thresh= 5.350E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-12 iter # 6 total cpu time :141356.5 secs av.it.: 22.5 thresh= 1.263E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.467E-13 iter # 7 total cpu time :141377.5 secs av.it.: 22.8 thresh= 3.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.704E-14 iter # 8 total cpu time :141395.7 secs av.it.: 22.2 thresh= 1.925E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.763E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time :141942.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.576E-09 iter # 2 total cpu time :141980.4 secs av.it.: 22.8 thresh= 6.764E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.752E-09 iter # 3 total cpu time :142000.5 secs av.it.: 21.5 thresh= 7.584E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-10 iter # 4 total cpu time :142021.5 secs av.it.: 21.8 thresh= 1.351E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.096E-12 iter # 5 total cpu time :142041.6 secs av.it.: 23.2 thresh= 1.448E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-12 iter # 6 total cpu time :142059.9 secs av.it.: 22.5 thresh= 1.011E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.352E-14 iter # 7 total cpu time :142082.5 secs av.it.: 22.5 thresh= 3.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.328E-14 iter # 8 total cpu time :142103.6 secs av.it.: 22.5 thresh= 1.824E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.089E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time :142643.2 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-08 iter # 2 total cpu time :142665.6 secs av.it.: 21.5 thresh= 1.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.589E-09 iter # 3 total cpu time :142690.8 secs av.it.: 22.0 thresh= 5.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-10 iter # 4 total cpu time :142710.6 secs av.it.: 22.5 thresh= 1.824E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.063E-11 iter # 5 total cpu time :142731.7 secs av.it.: 22.5 thresh= 5.534E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.464E-12 iter # 6 total cpu time :142763.2 secs av.it.: 21.8 thresh= 1.861E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.317E-13 iter # 7 total cpu time :142793.4 secs av.it.: 22.8 thresh= 3.629E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.869E-14 iter # 8 total cpu time :142842.8 secs av.it.: 23.2 thresh= 1.694E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.299E-14 iter # 9 total cpu time :142870.6 secs av.it.: 22.5 thresh= 1.140E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.224E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time :143414.7 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-10 iter # 2 total cpu time :143447.9 secs av.it.: 22.5 thresh= 1.096E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.746E-11 iter # 3 total cpu time :143469.0 secs av.it.: 21.5 thresh= 9.872E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.492E-12 iter # 4 total cpu time :143495.2 secs av.it.: 22.5 thresh= 2.119E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.115E-13 iter # 5 total cpu time :143517.0 secs av.it.: 22.5 thresh= 8.435E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.480E-14 iter # 6 total cpu time :143536.4 secs av.it.: 22.5 thresh= 2.735E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.584E-15 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time :144076.6 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.862E-09 iter # 2 total cpu time :144115.6 secs av.it.: 22.5 thresh= 9.414E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.318E-09 iter # 3 total cpu time :144138.6 secs av.it.: 21.8 thresh= 6.572E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.501E-10 iter # 4 total cpu time :144161.6 secs av.it.: 22.5 thresh= 1.581E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-11 iter # 5 total cpu time :144182.5 secs av.it.: 22.2 thresh= 5.123E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-12 iter # 6 total cpu time :144205.2 secs av.it.: 22.5 thresh= 1.605E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.815E-13 iter # 7 total cpu time :144234.6 secs av.it.: 23.5 thresh= 4.261E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.270E-14 iter # 8 total cpu time :144255.2 secs av.it.: 23.2 thresh= 1.808E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.177E-15 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation iter # 1 total cpu time :144802.0 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.023E-10 iter # 2 total cpu time :144829.0 secs av.it.: 21.5 thresh= 1.011E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.338E-11 iter # 3 total cpu time :144850.9 secs av.it.: 22.0 thresh= 5.777E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.727E-12 iter # 4 total cpu time :144878.0 secs av.it.: 22.2 thresh= 2.174E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.941E-13 iter # 5 total cpu time :144908.1 secs av.it.: 22.5 thresh= 6.278E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.192E-14 iter # 6 total cpu time :144930.6 secs av.it.: 22.5 thresh= 2.488E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.948E-15 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation iter # 1 total cpu time :145478.9 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.704E-11 iter # 2 total cpu time :145509.5 secs av.it.: 21.8 thresh= 6.858E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.544E-12 iter # 3 total cpu time :145533.5 secs av.it.: 22.5 thresh= 2.923E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.869E-12 iter # 4 total cpu time :145561.6 secs av.it.: 22.2 thresh= 1.694E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.836E-13 iter # 5 total cpu time :145580.5 secs av.it.: 22.5 thresh= 4.285E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.468E-14 iter # 6 total cpu time :145598.9 secs av.it.: 21.8 thresh= 2.543E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.612E-15 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation iter # 1 total cpu time :146160.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.327E-09 iter # 2 total cpu time :146192.3 secs av.it.: 22.0 thresh= 7.954E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.277E-09 iter # 3 total cpu time :146212.1 secs av.it.: 22.5 thresh= 3.573E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.266E-10 iter # 4 total cpu time :146245.2 secs av.it.: 22.2 thresh= 1.505E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-11 iter # 5 total cpu time :146272.3 secs av.it.: 21.8 thresh= 4.189E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-12 iter # 6 total cpu time :146294.3 secs av.it.: 23.0 thresh= 1.016E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.777E-13 iter # 7 total cpu time :146314.1 secs av.it.: 23.2 thresh= 4.215E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.152E-14 iter # 8 total cpu time :146340.2 secs av.it.: 22.5 thresh= 1.775E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.978E-15 End of self-consistent calculation Convergence has been achieved Representation # 13 mode # 13 Self-consistent Calculation iter # 1 total cpu time :146892.0 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-08 iter # 2 total cpu time :146914.9 secs av.it.: 21.8 thresh= 1.028E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.950E-09 iter # 3 total cpu time :146943.7 secs av.it.: 21.5 thresh= 7.036E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.345E-10 iter # 4 total cpu time :146966.8 secs av.it.: 22.2 thresh= 2.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.556E-11 iter # 5 total cpu time :146988.0 secs av.it.: 22.5 thresh= 5.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.622E-12 iter # 6 total cpu time :147010.4 secs av.it.: 22.8 thresh= 1.619E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.790E-13 iter # 7 total cpu time :147033.6 secs av.it.: 22.5 thresh= 6.156E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.317E-14 iter # 8 total cpu time :147055.6 secs av.it.: 23.2 thresh= 1.522E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-14 iter # 9 total cpu time :147076.8 secs av.it.: 23.0 thresh= 1.039E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.163E-15 End of self-consistent calculation Convergence has been achieved Representation # 14 mode # 14 Self-consistent Calculation iter # 1 total cpu time :147609.6 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.467E-11 iter # 2 total cpu time :147638.7 secs av.it.: 21.5 thresh= 7.394E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.962E-12 iter # 3 total cpu time :147663.2 secs av.it.: 22.5 thresh= 3.156E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-12 iter # 4 total cpu time :147686.6 secs av.it.: 22.0 thresh= 1.611E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.630E-13 iter # 5 total cpu time :147707.6 secs av.it.: 22.5 thresh= 4.037E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.806E-14 iter # 6 total cpu time :147725.3 secs av.it.: 21.8 thresh= 2.794E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.717E-15 End of self-consistent calculation Convergence has been achieved Representation # 15 mode # 15 Self-consistent Calculation iter # 1 total cpu time :148275.0 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-10 iter # 2 total cpu time :148306.6 secs av.it.: 22.0 thresh= 1.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.382E-11 iter # 3 total cpu time :148336.7 secs av.it.: 21.2 thresh= 9.686E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.624E-12 iter # 4 total cpu time :148357.6 secs av.it.: 22.5 thresh= 1.620E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.588E-13 iter # 5 total cpu time :148377.6 secs av.it.: 22.5 thresh= 6.773E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.346E-14 iter # 6 total cpu time :148397.4 secs av.it.: 21.8 thresh= 2.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-15 End of self-consistent calculation Convergence has been achieved Representation # 16 mode # 16 Self-consistent Calculation iter # 1 total cpu time :148972.2 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-10 iter # 2 total cpu time :149001.1 secs av.it.: 22.2 thresh= 1.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.251E-11 iter # 3 total cpu time :149027.1 secs av.it.: 22.5 thresh= 8.515E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.559E-12 iter # 4 total cpu time :149054.1 secs av.it.: 21.8 thresh= 2.926E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.869E-13 iter # 5 total cpu time :149075.2 secs av.it.: 22.5 thresh= 6.978E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.339E-14 iter # 6 total cpu time :149095.0 secs av.it.: 21.8 thresh= 2.709E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.615E-15 End of self-consistent calculation Convergence has been achieved Representation # 17 mode # 17 Self-consistent Calculation iter # 1 total cpu time :149635.3 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-08 iter # 2 total cpu time :149661.9 secs av.it.: 21.5 thresh= 1.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.143E-09 iter # 3 total cpu time :149682.8 secs av.it.: 21.8 thresh= 6.437E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-10 iter # 4 total cpu time :149709.3 secs av.it.: 22.5 thresh= 1.988E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-11 iter # 5 total cpu time :149751.9 secs av.it.: 21.8 thresh= 6.266E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.747E-12 iter # 6 total cpu time :149785.4 secs av.it.: 22.5 thresh= 1.657E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.621E-13 iter # 7 total cpu time :149804.8 secs av.it.: 22.5 thresh= 5.120E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.937E-14 iter # 8 total cpu time :149825.8 secs av.it.: 23.2 thresh= 1.714E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.239E-14 iter # 9 total cpu time :149844.3 secs av.it.: 22.8 thresh= 1.113E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.462E-15 End of self-consistent calculation Convergence has been achieved Representation # 18 mode # 18 Self-consistent Calculation iter # 1 total cpu time :150392.0 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.411E-10 iter # 2 total cpu time :150423.8 secs av.it.: 22.2 thresh= 1.188E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-10 iter # 3 total cpu time :150444.9 secs av.it.: 21.8 thresh= 1.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.348E-12 iter # 4 total cpu time :150466.7 secs av.it.: 22.2 thresh= 2.520E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.963E-13 iter # 5 total cpu time :150489.8 secs av.it.: 22.0 thresh= 8.923E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.050E-14 iter # 6 total cpu time :150509.1 secs av.it.: 22.2 thresh= 2.247E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.580E-15 End of self-consistent calculation Convergence has been achieved Representation # 19 mode # 19 Self-consistent Calculation iter # 1 total cpu time :151052.2 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.637E-08 iter # 2 total cpu time :151075.0 secs av.it.: 22.2 thresh= 2.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.372E-08 iter # 3 total cpu time :151094.1 secs av.it.: 22.0 thresh= 1.836E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.663E-09 iter # 4 total cpu time :151114.9 secs av.it.: 22.5 thresh= 6.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.015E-10 iter # 5 total cpu time :151138.9 secs av.it.: 22.2 thresh= 2.239E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.752E-11 iter # 6 total cpu time :151164.8 secs av.it.: 22.0 thresh= 8.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-12 iter # 7 total cpu time :151185.9 secs av.it.: 22.8 thresh= 1.782E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.989E-13 iter # 8 total cpu time :151206.9 secs av.it.: 22.8 thresh= 6.316E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-13 iter # 9 total cpu time :151247.7 secs av.it.: 22.5 thresh= 3.216E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.649E-15 End of self-consistent calculation Convergence has been achieved Representation # 20 mode # 20 Self-consistent Calculation iter # 1 total cpu time :151794.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-10 iter # 2 total cpu time :151822.8 secs av.it.: 22.2 thresh= 1.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.159E-10 iter # 3 total cpu time :151859.0 secs av.it.: 21.5 thresh= 1.077E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.662E-12 iter # 4 total cpu time :151880.1 secs av.it.: 21.8 thresh= 2.159E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.368E-13 iter # 5 total cpu time :151901.5 secs av.it.: 22.5 thresh= 7.980E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-14 iter # 6 total cpu time :151922.0 secs av.it.: 22.5 thresh= 2.552E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.680E-15 End of self-consistent calculation Convergence has been achieved Representation # 21 mode # 21 Self-consistent Calculation iter # 1 total cpu time :152476.4 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-08 iter # 2 total cpu time :152498.8 secs av.it.: 22.5 thresh= 1.011E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.959E-09 iter # 3 total cpu time :152532.8 secs av.it.: 22.2 thresh= 7.720E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.887E-10 iter # 4 total cpu time :152556.4 secs av.it.: 22.8 thresh= 1.699E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.074E-11 iter # 5 total cpu time :152579.9 secs av.it.: 21.8 thresh= 7.123E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.951E-12 iter # 6 total cpu time :152597.9 secs av.it.: 22.8 thresh= 1.397E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.082E-13 iter # 7 total cpu time :152622.9 secs av.it.: 23.2 thresh= 4.563E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.442E-14 iter # 8 total cpu time :152650.0 secs av.it.: 23.5 thresh= 1.855E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-14 iter # 9 total cpu time :152674.5 secs av.it.: 23.2 thresh= 1.051E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.214E-15 End of self-consistent calculation Convergence has been achieved Representation # 22 mode # 22 Self-consistent Calculation iter # 1 total cpu time :153213.3 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-08 iter # 2 total cpu time :153234.1 secs av.it.: 22.5 thresh= 1.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.162E-09 iter # 3 total cpu time :153255.2 secs av.it.: 21.8 thresh= 9.034E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.998E-10 iter # 4 total cpu time :153275.1 secs av.it.: 23.0 thresh= 1.732E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.476E-11 iter # 5 total cpu time :153295.3 secs av.it.: 21.8 thresh= 6.690E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-12 iter # 6 total cpu time :153322.9 secs av.it.: 22.8 thresh= 1.629E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.163E-13 iter # 7 total cpu time :153359.0 secs av.it.: 22.8 thresh= 4.651E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.582E-14 iter # 8 total cpu time :153381.1 secs av.it.: 23.5 thresh= 1.893E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-14 iter # 9 total cpu time :153400.6 secs av.it.: 22.8 thresh= 1.031E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.670E-15 End of self-consistent calculation Convergence has been achieved Representation # 23 mode # 23 Self-consistent Calculation iter # 1 total cpu time :153957.9 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.732E-09 iter # 2 total cpu time :153981.4 secs av.it.: 21.5 thresh= 8.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.255E-09 iter # 3 total cpu time :154001.5 secs av.it.: 22.2 thresh= 4.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.984E-10 iter # 4 total cpu time :154040.5 secs av.it.: 22.5 thresh= 1.996E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.697E-11 iter # 5 total cpu time :154065.2 secs av.it.: 22.5 thresh= 4.120E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.265E-12 iter # 6 total cpu time :154089.8 secs av.it.: 22.2 thresh= 1.807E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.999E-14 iter # 7 total cpu time :154109.4 secs av.it.: 23.5 thresh= 2.646E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.074E-14 iter # 8 total cpu time :154131.1 secs av.it.: 23.2 thresh= 1.753E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.545E-15 End of self-consistent calculation Convergence has been achieved Representation # 24 mode # 24 Self-consistent Calculation iter # 1 total cpu time :154666.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-10 iter # 2 total cpu time :154692.0 secs av.it.: 22.2 thresh= 1.062E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.692E-11 iter # 3 total cpu time :154712.7 secs av.it.: 21.8 thresh= 8.181E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.618E-12 iter # 4 total cpu time :154735.1 secs av.it.: 22.5 thresh= 2.370E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.936E-13 iter # 5 total cpu time :154754.9 secs av.it.: 22.5 thresh= 7.026E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.712E-14 iter # 6 total cpu time :154775.2 secs av.it.: 22.5 thresh= 2.952E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.707E-15 End of self-consistent calculation Convergence has been achieved Representation # 25 mode # 25 Self-consistent Calculation iter # 1 total cpu time :155320.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.459E-09 iter # 2 total cpu time :155344.0 secs av.it.: 22.5 thresh= 8.037E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.588E-09 iter # 3 total cpu time :155362.8 secs av.it.: 21.2 thresh= 9.792E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-10 iter # 4 total cpu time :155385.9 secs av.it.: 21.8 thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.639E-12 iter # 5 total cpu time :155409.9 secs av.it.: 22.8 thresh= 1.280E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.079E-13 iter # 6 total cpu time :155438.5 secs av.it.: 22.8 thresh= 7.126E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-13 iter # 7 total cpu time :155489.9 secs av.it.: 22.5 thresh= 3.524E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-14 iter # 8 total cpu time :155514.5 secs av.it.: 22.8 thresh= 1.145E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E-15 End of self-consistent calculation Convergence has been achieved Representation # 26 mode # 26 Self-consistent Calculation iter # 1 total cpu time :156063.0 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-10 iter # 2 total cpu time :156094.6 secs av.it.: 22.5 thresh= 1.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.583E-10 iter # 3 total cpu time :156121.7 secs av.it.: 21.5 thresh= 1.258E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-12 iter # 4 total cpu time :156142.5 secs av.it.: 22.5 thresh= 1.704E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.588E-13 iter # 5 total cpu time :156169.8 secs av.it.: 21.8 thresh= 9.792E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.737E-14 iter # 6 total cpu time :156191.5 secs av.it.: 22.5 thresh= 2.395E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.773E-15 End of self-consistent calculation Convergence has been achieved Representation # 27 mode # 27 Self-consistent Calculation iter # 1 total cpu time :156740.7 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.448E-08 iter # 2 total cpu time :156768.2 secs av.it.: 22.5 thresh= 1.203E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.271E-09 iter # 3 total cpu time :156789.2 secs av.it.: 21.5 thresh= 9.094E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.186E-10 iter # 4 total cpu time :156813.1 secs av.it.: 22.2 thresh= 2.277E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.007E-11 iter # 5 total cpu time :156836.1 secs av.it.: 22.5 thresh= 6.330E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.438E-12 iter # 6 total cpu time :156859.7 secs av.it.: 22.2 thresh= 1.854E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-13 iter # 7 total cpu time :156885.1 secs av.it.: 23.5 thresh= 3.378E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.094E-14 iter # 8 total cpu time :156904.3 secs av.it.: 22.8 thresh= 1.759E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.834E-15 End of self-consistent calculation Convergence has been achieved Representation # 28 mode # 28 Self-consistent Calculation iter # 1 total cpu time :157450.3 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.371E-09 iter # 2 total cpu time :157476.3 secs av.it.: 21.5 thresh= 9.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.451E-09 iter # 3 total cpu time :157498.3 secs av.it.: 22.0 thresh= 5.875E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.821E-10 iter # 4 total cpu time :157521.3 secs av.it.: 22.5 thresh= 1.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.065E-11 iter # 5 total cpu time :157554.2 secs av.it.: 22.0 thresh= 6.376E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.223E-12 iter # 6 total cpu time :157576.1 secs av.it.: 22.0 thresh= 1.795E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.304E-13 iter # 7 total cpu time :157598.3 secs av.it.: 23.0 thresh= 4.800E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.938E-14 iter # 8 total cpu time :157618.9 secs av.it.: 23.2 thresh= 1.714E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.608E-15 End of self-consistent calculation Convergence has been achieved Representation # 29 mode # 29 Self-consistent Calculation iter # 1 total cpu time :158172.9 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.617E-09 iter # 2 total cpu time :158198.4 secs av.it.: 21.5 thresh= 8.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-09 iter # 3 total cpu time :158219.4 secs av.it.: 22.5 thresh= 3.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.614E-10 iter # 4 total cpu time :158241.1 secs av.it.: 22.2 thresh= 1.617E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.059E-11 iter # 5 total cpu time :158262.4 secs av.it.: 22.5 thresh= 3.254E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.622E-12 iter # 6 total cpu time :158282.1 secs av.it.: 22.5 thresh= 1.619E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-13 iter # 7 total cpu time :158309.2 secs av.it.: 23.0 thresh= 3.951E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.829E-14 iter # 8 total cpu time :158329.7 secs av.it.: 23.8 thresh= 1.352E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.887E-15 End of self-consistent calculation Convergence has been achieved Representation # 30 mode # 30 Self-consistent Calculation iter # 1 total cpu time :158915.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.284E-08 iter # 2 total cpu time :158940.0 secs av.it.: 21.5 thresh= 1.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.337E-09 iter # 3 total cpu time :158961.0 secs av.it.: 22.0 thresh= 7.305E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.104E-10 iter # 4 total cpu time :158981.0 secs av.it.: 22.5 thresh= 2.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.244E-11 iter # 5 total cpu time :159002.0 secs av.it.: 22.5 thresh= 5.696E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.677E-12 iter # 6 total cpu time :159021.1 secs av.it.: 21.8 thresh= 1.917E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-13 iter # 7 total cpu time :159044.5 secs av.it.: 22.5 thresh= 3.743E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.172E-14 iter # 8 total cpu time :159084.9 secs av.it.: 22.8 thresh= 1.474E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.199E-15 End of self-consistent calculation Convergence has been achieved Representation # 31 mode # 31 Self-consistent Calculation iter # 1 total cpu time :159623.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.830E-11 iter # 2 total cpu time :159655.7 secs av.it.: 21.5 thresh= 6.189E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.227E-12 iter # 3 total cpu time :159677.7 secs av.it.: 22.8 thresh= 1.796E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-12 iter # 4 total cpu time :159699.2 secs av.it.: 22.5 thresh= 1.357E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.683E-13 iter # 5 total cpu time :159722.7 secs av.it.: 22.2 thresh= 4.103E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.615E-14 iter # 6 total cpu time :159749.5 secs av.it.: 22.5 thresh= 1.617E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.411E-15 End of self-consistent calculation Convergence has been achieved Representation # 32 mode # 32 Self-consistent Calculation iter # 1 total cpu time :160315.0 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-10 iter # 2 total cpu time :160342.2 secs av.it.: 22.0 thresh= 1.053E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.947E-11 iter # 3 total cpu time :160367.3 secs av.it.: 22.5 thresh= 7.712E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.354E-12 iter # 4 total cpu time :160387.2 secs av.it.: 22.2 thresh= 2.712E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.165E-13 iter # 5 total cpu time :160408.2 secs av.it.: 22.2 thresh= 7.187E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.693E-14 iter # 6 total cpu time :160426.5 secs av.it.: 22.0 thresh= 2.386E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.711E-15 End of self-consistent calculation Convergence has been achieved Representation # 33 mode # 33 Self-consistent Calculation iter # 1 total cpu time :160964.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-08 iter # 2 total cpu time :160998.8 secs av.it.: 21.5 thresh= 1.045E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.703E-09 iter # 3 total cpu time :161021.9 secs av.it.: 21.5 thresh= 6.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.643E-10 iter # 4 total cpu time :161042.9 secs av.it.: 21.8 thresh= 1.909E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.996E-11 iter # 5 total cpu time :161070.8 secs av.it.: 21.5 thresh= 5.474E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-12 iter # 6 total cpu time :161089.1 secs av.it.: 22.5 thresh= 1.028E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.461E-13 iter # 7 total cpu time :161114.0 secs av.it.: 22.5 thresh= 4.961E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.682E-14 iter # 8 total cpu time :161135.8 secs av.it.: 22.5 thresh= 1.638E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.570E-15 End of self-consistent calculation Convergence has been achieved Representation # 34 mode # 34 Self-consistent Calculation iter # 1 total cpu time :161696.9 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.041E-11 iter # 2 total cpu time :161725.3 secs av.it.: 21.5 thresh= 8.391E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.188E-11 iter # 3 total cpu time :161751.4 secs av.it.: 21.8 thresh= 5.646E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.856E-12 iter # 4 total cpu time :161794.3 secs av.it.: 22.0 thresh= 2.204E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.251E-13 iter # 5 total cpu time :161813.3 secs av.it.: 22.5 thresh= 6.520E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.809E-14 iter # 6 total cpu time :161834.1 secs av.it.: 21.8 thresh= 2.795E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.253E-15 End of self-consistent calculation Convergence has been achieved Representation # 35 mode # 35 Self-consistent Calculation iter # 1 total cpu time :162368.2 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-08 iter # 2 total cpu time :162396.8 secs av.it.: 21.5 thresh= 1.154E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.881E-09 iter # 3 total cpu time :162419.0 secs av.it.: 21.5 thresh= 8.878E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.844E-10 iter # 4 total cpu time :162438.8 secs av.it.: 22.5 thresh= 2.201E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.164E-11 iter # 5 total cpu time :162461.8 secs av.it.: 21.8 thresh= 7.851E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.916E-12 iter # 6 total cpu time :162488.7 secs av.it.: 22.5 thresh= 1.384E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.603E-13 iter # 7 total cpu time :162511.8 secs av.it.: 22.0 thresh= 6.003E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.276E-14 iter # 8 total cpu time :162536.1 secs av.it.: 23.2 thresh= 1.130E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.652E-15 End of self-consistent calculation Convergence has been achieved Representation # 36 mode # 36 Self-consistent Calculation iter # 1 total cpu time :163073.3 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.336E-08 iter # 2 total cpu time :163097.4 secs av.it.: 22.2 thresh= 3.056E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.443E-08 iter # 3 total cpu time :163120.3 secs av.it.: 21.8 thresh= 2.333E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.200E-09 iter # 4 total cpu time :163141.1 secs av.it.: 22.5 thresh= 6.481E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.098E-10 iter # 5 total cpu time :163168.4 secs av.it.: 22.0 thresh= 2.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.531E-11 iter # 6 total cpu time :163187.7 secs av.it.: 22.5 thresh= 6.731E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.851E-12 iter # 7 total cpu time :163207.1 secs av.it.: 22.5 thresh= 2.617E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.126E-13 iter # 8 total cpu time :163229.1 secs av.it.: 23.0 thresh= 8.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-13 iter # 9 total cpu time :163255.8 secs av.it.: 22.5 thresh= 4.092E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.116E-15 End of self-consistent calculation Convergence has been achieved Representation # 37 mode # 37 Self-consistent Calculation iter # 1 total cpu time :163800.7 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.852E-10 iter # 2 total cpu time :163829.5 secs av.it.: 22.2 thresh= 1.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-10 iter # 3 total cpu time :163857.7 secs av.it.: 21.5 thresh= 1.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.630E-12 iter # 4 total cpu time :163909.5 secs av.it.: 22.5 thresh= 2.152E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.835E-13 iter # 5 total cpu time :163936.6 secs av.it.: 21.8 thresh= 9.399E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.668E-14 iter # 6 total cpu time :163955.8 secs av.it.: 22.5 thresh= 1.915E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.592E-15 End of self-consistent calculation Convergence has been achieved Representation # 38 mode # 38 Self-consistent Calculation iter # 1 total cpu time :164507.6 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.533E-10 iter # 2 total cpu time :164528.7 secs av.it.: 22.2 thresh= 1.238E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.135E-10 iter # 3 total cpu time :164553.2 secs av.it.: 21.8 thresh= 1.065E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.126E-12 iter # 4 total cpu time :164575.2 secs av.it.: 21.8 thresh= 3.021E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.943E-13 iter # 5 total cpu time :164600.2 secs av.it.: 22.5 thresh= 7.709E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.730E-14 iter # 6 total cpu time :164623.5 secs av.it.: 21.8 thresh= 2.594E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-15 End of self-consistent calculation Convergence has been achieved Representation # 39 mode # 39 Self-consistent Calculation iter # 1 total cpu time :165171.6 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.461E-11 iter # 2 total cpu time :165195.2 secs av.it.: 22.0 thresh= 8.638E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-11 iter # 3 total cpu time :165218.1 secs av.it.: 22.0 thresh= 6.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.954E-12 iter # 4 total cpu time :165239.0 secs av.it.: 21.8 thresh= 2.226E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.230E-13 iter # 5 total cpu time :165258.1 secs av.it.: 22.2 thresh= 6.504E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.541E-14 iter # 6 total cpu time :165278.5 secs av.it.: 22.0 thresh= 2.354E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.955E-15 End of self-consistent calculation Convergence has been achieved Representation # 40 modes # 40 41 Self-consistent Calculation iter # 1 total cpu time :165847.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.885E-09 iter # 2 total cpu time :165893.5 secs av.it.: 22.9 thresh= 5.371E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.164E-09 iter # 3 total cpu time :165930.4 secs av.it.: 22.8 thresh= 3.411E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.431E-11 iter # 4 total cpu time :165974.5 secs av.it.: 23.8 thresh= 9.712E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-11 iter # 5 total cpu time :166012.5 secs av.it.: 23.2 thresh= 3.240E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.387E-13 iter # 6 total cpu time :166044.1 secs av.it.: 23.1 thresh= 8.595E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.795E-14 iter # 7 total cpu time :166078.6 secs av.it.: 24.0 thresh= 2.407E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.262E-15 End of self-consistent calculation Convergence has been achieved Representation # 41 mode # 42 Self-consistent Calculation iter # 1 total cpu time :166627.7 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.208E-08 iter # 2 total cpu time :166660.5 secs av.it.: 22.5 thresh= 1.099E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.581E-09 iter # 3 total cpu time :166682.3 secs av.it.: 22.0 thresh= 8.707E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.145E-10 iter # 4 total cpu time :166713.6 secs av.it.: 22.5 thresh= 2.268E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.118E-11 iter # 5 total cpu time :166734.6 secs av.it.: 22.0 thresh= 7.154E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.266E-12 iter # 6 total cpu time :166754.8 secs av.it.: 23.0 thresh= 1.505E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.512E-13 iter # 7 total cpu time :166777.6 secs av.it.: 23.0 thresh= 5.012E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.482E-14 iter # 8 total cpu time :166801.6 secs av.it.: 23.2 thresh= 2.117E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.033E-15 End of self-consistent calculation Convergence has been achieved Representation # 42 mode # 43 Self-consistent Calculation iter # 1 total cpu time :167349.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.616E-09 iter # 2 total cpu time :167375.1 secs av.it.: 22.5 thresh= 6.013E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.179E-09 iter # 3 total cpu time :167394.1 secs av.it.: 21.5 thresh= 6.465E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-10 iter # 4 total cpu time :167421.1 secs av.it.: 21.8 thresh= 1.230E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-12 iter # 5 total cpu time :167445.0 secs av.it.: 22.8 thresh= 1.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.655E-13 iter # 6 total cpu time :167467.4 secs av.it.: 22.8 thresh= 6.823E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.240E-14 iter # 7 total cpu time :167517.2 secs av.it.: 22.5 thresh= 2.871E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.040E-15 End of self-consistent calculation Convergence has been achieved Representation # 43 mode # 44 Self-consistent Calculation iter # 1 total cpu time :168076.7 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.255E-08 iter # 2 total cpu time :168109.1 secs av.it.: 22.5 thresh= 1.120E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.238E-09 iter # 3 total cpu time :168136.1 secs av.it.: 21.5 thresh= 9.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.577E-10 iter # 4 total cpu time :168157.7 secs av.it.: 22.2 thresh= 2.139E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.483E-11 iter # 5 total cpu time :168185.2 secs av.it.: 21.5 thresh= 7.405E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.006E-12 iter # 6 total cpu time :168212.6 secs av.it.: 22.8 thresh= 1.416E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.318E-13 iter # 7 total cpu time :168234.1 secs av.it.: 23.0 thresh= 4.815E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.728E-14 iter # 8 total cpu time :168257.3 secs av.it.: 22.5 thresh= 2.174E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-14 iter # 9 total cpu time :168276.6 secs av.it.: 22.8 thresh= 1.017E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-15 End of self-consistent calculation Convergence has been achieved Representation # 44 mode # 45 Self-consistent Calculation iter # 1 total cpu time :168861.7 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.465E-10 iter # 2 total cpu time :168885.8 secs av.it.: 21.5 thresh= 1.210E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.287E-10 iter # 3 total cpu time :168906.8 secs av.it.: 21.0 thresh= 1.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.515E-12 iter # 4 total cpu time :168926.7 secs av.it.: 22.5 thresh= 1.586E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.101E-13 iter # 5 total cpu time :168946.8 secs av.it.: 22.5 thresh= 7.811E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.165E-14 iter # 6 total cpu time :168984.0 secs av.it.: 22.2 thresh= 2.483E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.866E-15 End of self-consistent calculation Convergence has been achieved Representation # 45 mode # 46 Self-consistent Calculation iter # 1 total cpu time :169529.3 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.199E-09 iter # 2 total cpu time :169567.3 secs av.it.: 21.5 thresh= 9.591E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.295E-09 iter # 3 total cpu time :169611.3 secs av.it.: 21.8 thresh= 5.740E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.165E-10 iter # 4 total cpu time :169631.3 secs av.it.: 22.5 thresh= 2.041E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.099E-11 iter # 5 total cpu time :169652.0 secs av.it.: 22.0 thresh= 5.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.941E-12 iter # 6 total cpu time :169673.3 secs av.it.: 22.5 thresh= 1.393E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.431E-13 iter # 7 total cpu time :169693.2 secs av.it.: 22.5 thresh= 4.930E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.849E-14 iter # 8 total cpu time :169713.3 secs av.it.: 23.5 thresh= 1.688E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.523E-14 iter # 9 total cpu time :169734.5 secs av.it.: 22.5 thresh= 1.234E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.728E-15 End of self-consistent calculation Convergence has been achieved Representation # 46 mode # 47 Self-consistent Calculation iter # 1 total cpu time :170274.2 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.263E-09 iter # 2 total cpu time :170296.9 secs av.it.: 21.5 thresh= 8.522E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-09 iter # 3 total cpu time :170325.0 secs av.it.: 22.5 thresh= 4.076E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.056E-10 iter # 4 total cpu time :170344.9 secs av.it.: 22.5 thresh= 1.748E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11 iter # 5 total cpu time :170377.5 secs av.it.: 22.5 thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.223E-12 iter # 6 total cpu time :170396.3 secs av.it.: 22.5 thresh= 1.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.679E-14 iter # 7 total cpu time :170422.0 secs av.it.: 23.0 thresh= 3.111E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.959E-14 iter # 8 total cpu time :170451.0 secs av.it.: 23.5 thresh= 1.400E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-14 iter # 9 total cpu time :170469.9 secs av.it.: 22.5 thresh= 1.175E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-15 End of self-consistent calculation Convergence has been achieved Representation # 47 mode # 48 Self-consistent Calculation iter # 1 total cpu time :171034.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.903E-11 iter # 2 total cpu time :171055.7 secs av.it.: 22.2 thresh= 7.683E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-11 iter # 3 total cpu time :171084.0 secs av.it.: 22.0 thresh= 5.451E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.835E-12 iter # 4 total cpu time :171129.0 secs av.it.: 22.0 thresh= 1.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.651E-13 iter # 5 total cpu time :171149.6 secs av.it.: 22.5 thresh= 6.043E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.883E-14 iter # 6 total cpu time :171169.6 secs av.it.: 22.5 thresh= 2.210E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.843E-15 End of self-consistent calculation Convergence has been achieved Representation # 48 mode # 49 Self-consistent Calculation iter # 1 total cpu time :171720.2 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.637E-11 iter # 2 total cpu time :171747.6 secs av.it.: 22.0 thresh= 8.146E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.842E-11 iter # 3 total cpu time :171779.4 secs av.it.: 21.8 thresh= 6.198E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.399E-12 iter # 4 total cpu time :171801.0 secs av.it.: 22.5 thresh= 1.844E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.540E-13 iter # 5 total cpu time :171827.5 secs av.it.: 22.0 thresh= 7.443E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.592E-14 iter # 6 total cpu time :171845.7 secs av.it.: 22.2 thresh= 1.895E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.005E-15 End of self-consistent calculation Convergence has been achieved Representation # 49 mode # 50 Self-consistent Calculation iter # 1 total cpu time :172386.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.549E-09 iter # 2 total cpu time :172408.7 secs av.it.: 21.5 thresh= 8.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.814E-09 iter # 3 total cpu time :172429.6 secs av.it.: 22.5 thresh= 4.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-10 iter # 4 total cpu time :172452.7 secs av.it.: 22.5 thresh= 1.588E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.484E-11 iter # 5 total cpu time :172479.9 secs av.it.: 22.5 thresh= 3.852E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.685E-12 iter # 6 total cpu time :172509.2 secs av.it.: 22.8 thresh= 1.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.956E-13 iter # 7 total cpu time :172535.6 secs av.it.: 22.5 thresh= 4.423E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.280E-14 iter # 8 total cpu time :172558.0 secs av.it.: 23.2 thresh= 1.510E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.824E-15 End of self-consistent calculation Convergence has been achieved Representation # 50 mode # 51 Self-consistent Calculation iter # 1 total cpu time :173096.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-11 iter # 2 total cpu time :173129.8 secs av.it.: 21.5 thresh= 7.054E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.101E-12 iter # 3 total cpu time :173160.8 secs av.it.: 22.5 thresh= 2.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.753E-12 iter # 4 total cpu time :173187.8 secs av.it.: 22.5 thresh= 1.324E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-13 iter # 5 total cpu time :173214.8 secs av.it.: 22.5 thresh= 4.316E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.995E-14 iter # 6 total cpu time :173233.4 secs av.it.: 22.5 thresh= 1.731E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.221E-15 End of self-consistent calculation Convergence has been achieved Representation # 51 mode # 52 Self-consistent Calculation iter # 1 total cpu time :173772.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.664E-11 iter # 2 total cpu time :173791.0 secs av.it.: 22.5 thresh= 9.308E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.618E-11 iter # 3 total cpu time :173834.0 secs av.it.: 22.0 thresh= 8.135E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.554E-12 iter # 4 total cpu time :173856.2 secs av.it.: 22.0 thresh= 1.885E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.214E-13 iter # 5 total cpu time :173881.6 secs av.it.: 22.5 thresh= 6.491E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.947E-14 iter # 6 total cpu time :173904.2 secs av.it.: 22.5 thresh= 2.819E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.132E-15 End of self-consistent calculation Convergence has been achieved Representation # 52 mode # 53 Self-consistent Calculation iter # 1 total cpu time :174455.0 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.642E-08 iter # 2 total cpu time :174479.1 secs av.it.: 22.2 thresh= 2.577E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.604E-08 iter # 3 total cpu time :174502.9 secs av.it.: 22.5 thresh= 1.614E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.104E-09 iter # 4 total cpu time :174529.0 secs av.it.: 22.2 thresh= 7.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.393E-10 iter # 5 total cpu time :174552.0 secs av.it.: 22.2 thresh= 1.842E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.920E-11 iter # 6 total cpu time :174571.8 secs av.it.: 22.0 thresh= 7.014E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-12 iter # 7 total cpu time :174599.0 secs av.it.: 22.8 thresh= 1.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.154E-13 iter # 8 total cpu time :174620.9 secs av.it.: 22.5 thresh= 7.845E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.134E-14 iter # 9 total cpu time :174641.6 secs av.it.: 22.0 thresh= 2.671E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.897E-15 End of self-consistent calculation Convergence has been achieved Representation # 53 mode # 54 Self-consistent Calculation iter # 1 total cpu time :175191.8 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.946E-11 iter # 2 total cpu time :175224.2 secs av.it.: 21.8 thresh= 8.914E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.938E-11 iter # 3 total cpu time :175253.8 secs av.it.: 21.5 thresh= 7.027E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.252E-12 iter # 4 total cpu time :175277.0 secs av.it.: 21.5 thresh= 1.803E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.693E-13 iter # 5 total cpu time :175315.9 secs av.it.: 22.5 thresh= 4.114E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.561E-14 iter # 6 total cpu time :175343.0 secs av.it.: 22.5 thresh= 2.358E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.202E-15 End of self-consistent calculation Convergence has been achieved Representation # 54 mode # 55 Self-consistent Calculation iter # 1 total cpu time :175887.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.077E-09 iter # 2 total cpu time :175927.7 secs av.it.: 21.8 thresh= 9.527E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.620E-09 iter # 3 total cpu time :175949.6 secs av.it.: 22.0 thresh= 5.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.002E-10 iter # 4 total cpu time :175969.6 secs av.it.: 21.8 thresh= 2.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.965E-11 iter # 5 total cpu time :175988.7 secs av.it.: 21.5 thresh= 5.445E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.365E-12 iter # 6 total cpu time :176016.6 secs av.it.: 21.8 thresh= 1.834E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.043E-13 iter # 7 total cpu time :176041.5 secs av.it.: 22.2 thresh= 5.516E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.123E-14 iter # 8 total cpu time :176061.5 secs av.it.: 23.0 thresh= 2.263E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.334E-15 End of self-consistent calculation Convergence has been achieved Representation # 55 mode # 56 Self-consistent Calculation iter # 1 total cpu time :176611.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.657E-11 iter # 2 total cpu time :176639.1 secs av.it.: 21.8 thresh= 8.159E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.561E-11 iter # 3 total cpu time :176666.0 secs av.it.: 22.2 thresh= 5.061E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.755E-12 iter # 4 total cpu time :176689.2 secs av.it.: 22.0 thresh= 1.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.269E-13 iter # 5 total cpu time :176714.4 secs av.it.: 21.8 thresh= 6.534E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.937E-14 iter # 6 total cpu time :176732.8 secs av.it.: 21.8 thresh= 2.437E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.198E-15 End of self-consistent calculation Convergence has been achieved Representation # 56 mode # 57 Self-consistent Calculation iter # 1 total cpu time :177276.5 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-10 iter # 2 total cpu time :177305.9 secs av.it.: 21.5 thresh= 1.082E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.221E-11 iter # 3 total cpu time :177329.9 secs av.it.: 21.5 thresh= 7.226E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-11 iter # 4 total cpu time :177349.9 secs av.it.: 20.8 thresh= 3.172E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.742E-13 iter # 5 total cpu time :177375.8 secs av.it.: 21.8 thresh= 6.117E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.893E-14 iter # 6 total cpu time :177425.2 secs av.it.: 21.8 thresh= 2.809E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.582E-15 End of self-consistent calculation Convergence has been achieved Representation # 57 mode # 58 Self-consistent Calculation iter # 1 total cpu time :177972.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.603E-09 iter # 2 total cpu time :178004.4 secs av.it.: 21.5 thresh= 9.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.266E-09 iter # 3 total cpu time :178036.2 secs av.it.: 21.5 thresh= 5.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.511E-10 iter # 4 total cpu time :178057.5 secs av.it.: 21.5 thresh= 2.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.810E-11 iter # 5 total cpu time :178083.5 secs av.it.: 21.5 thresh= 6.935E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-12 iter # 6 total cpu time :178107.8 secs av.it.: 22.0 thresh= 1.689E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.151E-13 iter # 7 total cpu time :178127.7 secs av.it.: 22.0 thresh= 6.443E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.710E-14 iter # 8 total cpu time :178152.5 secs av.it.: 23.2 thresh= 1.926E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-14 iter # 9 total cpu time :178175.7 secs av.it.: 22.5 thresh= 1.491E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.019E-15 End of self-consistent calculation Convergence has been achieved Representation # 58 mode # 59 Self-consistent Calculation iter # 1 total cpu time :178750.1 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.213E-08 iter # 2 total cpu time :178778.1 secs av.it.: 22.0 thresh= 1.101E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.616E-09 iter # 3 total cpu time :178798.9 secs av.it.: 21.5 thresh= 8.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-10 iter # 4 total cpu time :178822.4 secs av.it.: 22.0 thresh= 1.982E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.818E-11 iter # 5 total cpu time :178842.1 secs av.it.: 21.8 thresh= 6.179E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-12 iter # 6 total cpu time :178864.1 secs av.it.: 23.0 thresh= 1.540E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.289E-13 iter # 7 total cpu time :178886.9 secs av.it.: 22.5 thresh= 7.272E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.490E-14 iter # 8 total cpu time :178913.1 secs av.it.: 22.8 thresh= 2.343E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.365E-14 iter # 9 total cpu time :178962.5 secs av.it.: 22.5 thresh= 1.538E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.336E-15 End of self-consistent calculation Convergence has been achieved Representation # 59 mode # 60 Self-consistent Calculation iter # 1 total cpu time :179509.6 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-08 iter # 2 total cpu time :179544.8 secs av.it.: 21.8 thresh= 1.250E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-08 iter # 3 total cpu time :179567.8 secs av.it.: 20.8 thresh= 1.075E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.140E-10 iter # 4 total cpu time :179592.8 secs av.it.: 22.0 thresh= 1.772E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.659E-11 iter # 5 total cpu time :179622.8 secs av.it.: 21.5 thresh= 8.160E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.347E-12 iter # 6 total cpu time :179647.9 secs av.it.: 22.5 thresh= 1.532E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.970E-13 iter # 7 total cpu time :179670.7 secs av.it.: 21.5 thresh= 8.349E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.709E-14 iter # 8 total cpu time :179691.7 secs av.it.: 22.8 thresh= 1.926E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.572E-14 iter # 9 total cpu time :179716.4 secs av.it.: 22.2 thresh= 1.604E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.770E-15 End of self-consistent calculation Convergence has been achieved Representation # 60 mode # 61 Self-consistent Calculation iter # 1 total cpu time :180266.5 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-08 iter # 2 total cpu time :180292.6 secs av.it.: 22.5 thresh= 1.070E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.254E-09 iter # 3 total cpu time :180312.5 secs av.it.: 21.8 thresh= 9.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.518E-10 iter # 4 total cpu time :180341.5 secs av.it.: 21.5 thresh= 2.349E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.424E-11 iter # 5 total cpu time :180369.6 secs av.it.: 21.5 thresh= 7.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.444E-12 iter # 6 total cpu time :180396.9 secs av.it.: 22.8 thresh= 1.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.893E-13 iter # 7 total cpu time :180436.5 secs av.it.: 22.5 thresh= 6.995E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-13 iter # 8 total cpu time :180462.6 secs av.it.: 22.5 thresh= 3.233E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-14 iter # 9 total cpu time :180485.6 secs av.it.: 23.0 thresh= 1.593E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-14 iter # 10 total cpu time :180513.6 secs av.it.: 22.0 thresh= 1.002E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.665E-16 End of self-consistent calculation Convergence has been achieved Representation # 61 mode # 62 Self-consistent Calculation iter # 1 total cpu time :181077.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.657E-09 iter # 2 total cpu time :181119.3 secs av.it.: 21.5 thresh= 9.827E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.840E-09 iter # 3 total cpu time :181143.9 secs av.it.: 21.5 thresh= 6.197E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.616E-10 iter # 4 total cpu time :181163.2 secs av.it.: 22.5 thresh= 1.618E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.264E-11 iter # 5 total cpu time :181195.4 secs av.it.: 21.8 thresh= 5.713E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.426E-12 iter # 6 total cpu time :181223.6 secs av.it.: 23.0 thresh= 1.194E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.361E-13 iter # 7 total cpu time :181246.1 secs av.it.: 22.5 thresh= 5.797E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.537E-14 iter # 8 total cpu time :181270.0 secs av.it.: 22.5 thresh= 1.881E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.066E-14 iter # 9 total cpu time :181288.3 secs av.it.: 22.0 thresh= 1.437E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-15 End of self-consistent calculation Convergence has been achieved Representation # 62 mode # 63 Self-consistent Calculation iter # 1 total cpu time :181822.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.682E-10 iter # 2 total cpu time :181853.1 secs av.it.: 21.0 thresh= 1.297E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.444E-11 iter # 3 total cpu time :181876.8 secs av.it.: 20.8 thresh= 7.378E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.261E-12 iter # 4 total cpu time :181901.9 secs av.it.: 21.5 thresh= 2.695E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.853E-13 iter # 5 total cpu time :181929.8 secs av.it.: 22.2 thresh= 7.651E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.887E-14 iter # 6 total cpu time :181958.6 secs av.it.: 22.5 thresh= 2.624E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.914E-15 End of self-consistent calculation Convergence has been achieved Representation # 63 mode # 64 Self-consistent Calculation iter # 1 total cpu time :182490.1 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.563E-09 iter # 2 total cpu time :182517.3 secs av.it.: 22.5 thresh= 9.254E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.210E-08 iter # 3 total cpu time :182558.7 secs av.it.: 21.0 thresh= 1.100E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.972E-10 iter # 4 total cpu time :182578.9 secs av.it.: 21.8 thresh= 1.404E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.996E-12 iter # 5 total cpu time :182599.9 secs av.it.: 23.0 thresh= 1.999E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-12 iter # 6 total cpu time :182618.7 secs av.it.: 22.8 thresh= 1.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.480E-13 iter # 7 total cpu time :182639.9 secs av.it.: 21.5 thresh= 5.900E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.954E-14 iter # 8 total cpu time :182658.6 secs av.it.: 22.2 thresh= 2.637E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.069E-15 End of self-consistent calculation Convergence has been achieved Representation # 64 mode # 65 Self-consistent Calculation iter # 1 total cpu time :183189.2 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-10 iter # 2 total cpu time :183213.3 secs av.it.: 22.0 thresh= 1.076E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-10 iter # 3 total cpu time :183235.3 secs av.it.: 20.5 thresh= 1.035E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-12 iter # 4 total cpu time :183254.4 secs av.it.: 22.2 thresh= 1.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.722E-13 iter # 5 total cpu time :183273.2 secs av.it.: 22.2 thresh= 6.871E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-13 iter # 6 total cpu time :183300.6 secs av.it.: 21.5 thresh= 3.329E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.528E-15 End of self-consistent calculation Convergence has been achieved Representation # 65 mode # 66 Self-consistent Calculation iter # 1 total cpu time :183843.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.651E-08 iter # 2 total cpu time :183869.4 secs av.it.: 20.5 thresh= 1.628E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.284E-08 iter # 3 total cpu time :183888.8 secs av.it.: 19.8 thresh= 1.511E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.934E-10 iter # 4 total cpu time :183909.5 secs av.it.: 21.5 thresh= 2.817E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.149E-10 iter # 5 total cpu time :183933.9 secs av.it.: 21.2 thresh= 1.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.188E-12 iter # 6 total cpu time :183958.2 secs av.it.: 22.5 thresh= 1.479E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.565E-13 iter # 7 total cpu time :183989.4 secs av.it.: 22.5 thresh= 7.460E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.626E-14 iter # 8 total cpu time :184011.5 secs av.it.: 22.8 thresh= 2.574E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-14 iter # 9 total cpu time :184041.1 secs av.it.: 23.2 thresh= 1.338E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.706E-15 End of self-consistent calculation Convergence has been achieved Representation # 66 mode # 67 Self-consistent Calculation iter # 1 total cpu time :184573.3 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.888E-08 iter # 2 total cpu time :184602.7 secs av.it.: 22.0 thresh= 1.374E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.669E-08 iter # 3 total cpu time :184627.9 secs av.it.: 20.5 thresh= 1.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.794E-10 iter # 4 total cpu time :184650.8 secs av.it.: 21.5 thresh= 2.792E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.929E-11 iter # 5 total cpu time :184679.6 secs av.it.: 21.2 thresh= 9.965E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.601E-12 iter # 6 total cpu time :184702.4 secs av.it.: 22.5 thresh= 1.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.743E-13 iter # 7 total cpu time :184724.6 secs av.it.: 22.5 thresh= 6.887E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.330E-14 iter # 8 total cpu time :184749.6 secs av.it.: 22.5 thresh= 2.309E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.315E-14 iter # 9 total cpu time :184771.5 secs av.it.: 22.2 thresh= 1.522E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.807E-15 End of self-consistent calculation Convergence has been achieved Representation # 67 mode # 68 Self-consistent Calculation iter # 1 total cpu time :185323.9 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.641E-10 iter # 2 total cpu time :185359.1 secs av.it.: 20.5 thresh= 2.154E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.584E-10 iter # 3 total cpu time :185381.8 secs av.it.: 20.5 thresh= 1.893E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.997E-12 iter # 4 total cpu time :185405.1 secs av.it.: 21.2 thresh= 3.000E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.401E-13 iter # 5 total cpu time :185431.2 secs av.it.: 22.0 thresh= 7.349E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-13 iter # 6 total cpu time :185449.4 secs av.it.: 21.5 thresh= 3.892E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.678E-14 iter # 7 total cpu time :185473.6 secs av.it.: 21.5 thresh= 1.295E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.274E-15 End of self-consistent calculation Convergence has been achieved Representation # 68 mode # 69 Self-consistent Calculation iter # 1 total cpu time :186032.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.664E-08 iter # 2 total cpu time :186059.4 secs av.it.: 21.5 thresh= 1.290E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.463E-09 iter # 3 total cpu time :186082.3 secs av.it.: 21.2 thresh= 9.200E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.264E-10 iter # 4 total cpu time :186109.5 secs av.it.: 21.5 thresh= 2.503E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.891E-11 iter # 5 total cpu time :186135.4 secs av.it.: 20.8 thresh= 8.883E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.649E-12 iter # 6 total cpu time :186163.4 secs av.it.: 22.0 thresh= 2.156E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.150E-13 iter # 7 total cpu time :186185.4 secs av.it.: 22.5 thresh= 7.176E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-13 iter # 8 total cpu time :186210.5 secs av.it.: 22.2 thresh= 3.848E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-14 iter # 9 total cpu time :186233.7 secs av.it.: 22.8 thresh= 1.267E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.738E-15 End of self-consistent calculation Convergence has been achieved Representation # 69 mode # 70 Self-consistent Calculation iter # 1 total cpu time :186799.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.640E-08 iter # 2 total cpu time :186825.1 secs av.it.: 21.5 thresh= 1.281E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-08 iter # 3 total cpu time :186848.1 secs av.it.: 21.2 thresh= 1.043E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.822E-10 iter # 4 total cpu time :186869.1 secs av.it.: 22.0 thresh= 2.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.026E-11 iter # 5 total cpu time :186897.0 secs av.it.: 22.2 thresh= 7.089E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.394E-12 iter # 6 total cpu time :186918.9 secs av.it.: 22.5 thresh= 1.842E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.072E-13 iter # 7 total cpu time :186943.8 secs av.it.: 22.5 thresh= 5.543E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.119E-14 iter # 8 total cpu time :186972.0 secs av.it.: 21.8 thresh= 3.020E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-14 iter # 9 total cpu time :187001.8 secs av.it.: 22.0 thresh= 1.444E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.252E-15 End of self-consistent calculation Convergence has been achieved Representation # 70 mode # 71 Self-consistent Calculation iter # 1 total cpu time :187536.6 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.741E-10 iter # 2 total cpu time :187559.1 secs av.it.: 21.0 thresh= 2.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.227E-10 iter # 3 total cpu time :187583.0 secs av.it.: 20.5 thresh= 2.056E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-11 iter # 4 total cpu time :187603.1 secs av.it.: 20.8 thresh= 3.993E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-12 iter # 5 total cpu time :187639.1 secs av.it.: 21.5 thresh= 1.244E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.702E-14 iter # 6 total cpu time :187689.8 secs av.it.: 22.2 thresh= 2.168E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-14 iter # 7 total cpu time :187713.9 secs av.it.: 22.5 thresh= 1.250E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.933E-15 End of self-consistent calculation Convergence has been achieved Representation # 71 modes # 72 73 Self-consistent Calculation iter # 1 total cpu time :188287.6 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.674E-11 iter # 2 total cpu time :188340.9 secs av.it.: 22.8 thresh= 8.169E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.043E-11 iter # 3 total cpu time :188387.8 secs av.it.: 21.6 thresh= 7.774E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-12 iter # 4 total cpu time :188423.8 secs av.it.: 22.6 thresh= 1.175E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.750E-13 iter # 5 total cpu time :188459.9 secs av.it.: 23.4 thresh= 4.184E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.482E-14 iter # 6 total cpu time :188491.4 secs av.it.: 23.4 thresh= 1.575E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.243E-15 End of self-consistent calculation Convergence has been achieved Representation # 72 mode # 74 Self-consistent Calculation iter # 1 total cpu time :189034.2 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E-10 iter # 2 total cpu time :189067.0 secs av.it.: 21.0 thresh= 1.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.549E-11 iter # 3 total cpu time :189091.2 secs av.it.: 22.0 thresh= 5.957E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.285E-12 iter # 4 total cpu time :189112.0 secs av.it.: 21.2 thresh= 3.047E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.705E-13 iter # 5 total cpu time :189137.9 secs av.it.: 21.2 thresh= 8.189E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.085E-14 iter # 6 total cpu time :189168.0 secs av.it.: 22.8 thresh= 2.255E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.577E-14 iter # 7 total cpu time :189193.6 secs av.it.: 22.5 thresh= 1.256E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.373E-15 End of self-consistent calculation Convergence has been achieved Representation # 73 mode # 75 Self-consistent Calculation iter # 1 total cpu time :189725.9 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.968E-08 iter # 2 total cpu time :189766.7 secs av.it.: 21.5 thresh= 1.403E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.244E-08 iter # 3 total cpu time :189790.7 secs av.it.: 20.8 thresh= 1.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.392E-10 iter # 4 total cpu time :189810.7 secs av.it.: 21.5 thresh= 2.528E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.900E-11 iter # 5 total cpu time :189835.7 secs av.it.: 21.2 thresh= 8.888E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.791E-12 iter # 6 total cpu time :189863.4 secs av.it.: 22.0 thresh= 2.189E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.593E-13 iter # 7 total cpu time :189882.8 secs av.it.: 21.8 thresh= 7.479E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.233E-14 iter # 8 total cpu time :189904.0 secs av.it.: 22.8 thresh= 2.497E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.750E-14 iter # 9 total cpu time :189923.4 secs av.it.: 22.5 thresh= 1.323E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.888E-15 End of self-consistent calculation Convergence has been achieved Representation # 74 mode # 76 Self-consistent Calculation iter # 1 total cpu time :190468.8 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.831E-10 iter # 2 total cpu time :190494.6 secs av.it.: 21.8 thresh= 1.353E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-10 iter # 3 total cpu time :190519.7 secs av.it.: 21.5 thresh= 1.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.842E-12 iter # 4 total cpu time :190541.5 secs av.it.: 21.8 thresh= 3.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.199E-13 iter # 5 total cpu time :190562.5 secs av.it.: 22.5 thresh= 7.873E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.709E-14 iter # 6 total cpu time :190581.2 secs av.it.: 21.8 thresh= 2.776E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.747E-15 End of self-consistent calculation Convergence has been achieved Representation # 75 mode # 77 Self-consistent Calculation iter # 1 total cpu time :191129.8 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.226E-07 iter # 2 total cpu time :191153.1 secs av.it.: 21.8 thresh= 3.501E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.036E-08 iter # 3 total cpu time :191173.2 secs av.it.: 21.2 thresh= 2.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.231E-09 iter # 4 total cpu time :191196.0 secs av.it.: 22.2 thresh= 6.505E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-10 iter # 5 total cpu time :191217.0 secs av.it.: 21.5 thresh= 2.918E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.442E-11 iter # 6 total cpu time :191247.7 secs av.it.: 21.8 thresh= 9.188E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.389E-12 iter # 7 total cpu time :191272.3 secs av.it.: 22.5 thresh= 3.064E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-12 iter # 8 total cpu time :191296.0 secs av.it.: 22.2 thresh= 1.304E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.144E-13 iter # 9 total cpu time :191315.1 secs av.it.: 21.8 thresh= 5.607E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-14 iter # 10 total cpu time :191335.5 secs av.it.: 22.8 thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.421E-15 End of self-consistent calculation Convergence has been achieved Representation # 76 mode # 78 Self-consistent Calculation iter # 1 total cpu time :191877.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.236E-08 iter # 2 total cpu time :191901.5 secs av.it.: 20.5 thresh= 1.799E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.569E-08 iter # 3 total cpu time :191928.6 secs av.it.: 19.8 thresh= 1.603E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.027E-10 iter # 4 total cpu time :191952.4 secs av.it.: 21.5 thresh= 2.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.520E-10 iter # 5 total cpu time :191973.5 secs av.it.: 20.8 thresh= 1.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.810E-12 iter # 6 total cpu time :192000.4 secs av.it.: 22.2 thresh= 1.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.710E-13 iter # 7 total cpu time :192029.4 secs av.it.: 22.5 thresh= 8.192E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.496E-14 iter # 8 total cpu time :192060.0 secs av.it.: 22.5 thresh= 2.738E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.916E-14 iter # 9 total cpu time :192083.0 secs av.it.: 22.8 thresh= 1.384E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.589E-15 End of self-consistent calculation Convergence has been achieved Representation # 77 mode # 79 Self-consistent Calculation iter # 1 total cpu time :192630.3 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.905E-08 iter # 2 total cpu time :192650.6 secs av.it.: 22.0 thresh= 1.380E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.720E-08 iter # 3 total cpu time :192674.6 secs av.it.: 20.8 thresh= 1.311E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.343E-10 iter # 4 total cpu time :192693.7 secs av.it.: 21.8 thresh= 2.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.733E-11 iter # 5 total cpu time :192715.9 secs av.it.: 21.5 thresh= 8.793E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.663E-12 iter # 6 total cpu time :192746.3 secs av.it.: 22.8 thresh= 1.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.499E-13 iter # 7 total cpu time :192774.7 secs av.it.: 21.8 thresh= 9.746E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.299E-14 iter # 8 total cpu time :192800.6 secs av.it.: 23.2 thresh= 2.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.136E-14 iter # 9 total cpu time :192819.6 secs av.it.: 22.8 thresh= 1.462E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.695E-15 End of self-consistent calculation Convergence has been achieved Representation # 78 mode # 80 Self-consistent Calculation iter # 1 total cpu time :193353.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.622E-08 iter # 2 total cpu time :193388.0 secs av.it.: 21.5 thresh= 1.274E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-08 iter # 3 total cpu time :193410.8 secs av.it.: 20.8 thresh= 1.058E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.944E-10 iter # 4 total cpu time :193431.2 secs av.it.: 22.0 thresh= 1.986E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.573E-11 iter # 5 total cpu time :193452.3 secs av.it.: 21.5 thresh= 8.703E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-12 iter # 6 total cpu time :193470.2 secs av.it.: 22.2 thresh= 1.500E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.081E-13 iter # 7 total cpu time :193488.9 secs av.it.: 21.5 thresh= 8.415E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.640E-14 iter # 8 total cpu time :193511.1 secs av.it.: 21.5 thresh= 2.764E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.454E-15 End of self-consistent calculation Convergence has been achieved Representation # 79 mode # 81 Self-consistent Calculation iter # 1 total cpu time :194058.9 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.684E-08 iter # 2 total cpu time :194081.8 secs av.it.: 21.5 thresh= 1.298E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.399E-08 iter # 3 total cpu time :194102.6 secs av.it.: 20.0 thresh= 1.844E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-10 iter # 4 total cpu time :194124.5 secs av.it.: 21.5 thresh= 1.515E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.115E-12 iter # 5 total cpu time :194144.5 secs av.it.: 22.0 thresh= 2.849E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.602E-12 iter # 6 total cpu time :194168.4 secs av.it.: 22.5 thresh= 1.266E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.782E-13 iter # 7 total cpu time :194186.6 secs av.it.: 22.5 thresh= 5.275E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.560E-14 iter # 8 total cpu time :194204.6 secs av.it.: 21.8 thresh= 2.136E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.848E-15 End of self-consistent calculation Convergence has been achieved Representation # 80 mode # 82 Self-consistent Calculation iter # 1 total cpu time :194742.3 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.256E-10 iter # 2 total cpu time :194762.7 secs av.it.: 21.5 thresh= 1.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.112E-11 iter # 3 total cpu time :194786.7 secs av.it.: 21.5 thresh= 7.818E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.328E-11 iter # 4 total cpu time :194807.9 secs av.it.: 20.5 thresh= 3.645E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.447E-13 iter # 5 total cpu time :194838.7 secs av.it.: 22.5 thresh= 5.871E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.056E-14 iter # 6 total cpu time :194870.6 secs av.it.: 22.5 thresh= 3.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-14 iter # 7 total cpu time :194896.6 secs av.it.: 21.8 thresh= 1.187E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.177E-15 End of self-consistent calculation Convergence has been achieved Representation # 81 mode # 83 Self-consistent Calculation iter # 1 total cpu time :195436.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.704E-10 iter # 2 total cpu time :195462.8 secs av.it.: 22.2 thresh= 1.305E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-10 iter # 3 total cpu time :195499.8 secs av.it.: 21.5 thresh= 1.338E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.317E-12 iter # 4 total cpu time :195525.7 secs av.it.: 22.0 thresh= 2.306E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-12 iter # 5 total cpu time :195548.5 secs av.it.: 21.5 thresh= 1.058E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.718E-14 iter # 6 total cpu time :195578.1 secs av.it.: 22.2 thresh= 2.172E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.894E-15 End of self-consistent calculation Convergence has been achieved Representation # 82 mode # 84 Self-consistent Calculation iter # 1 total cpu time :196124.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.476E-08 iter # 2 total cpu time :196147.6 secs av.it.: 20.5 thresh= 1.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-08 iter # 3 total cpu time :196171.8 secs av.it.: 20.2 thresh= 1.189E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.236E-10 iter # 4 total cpu time :196196.9 secs av.it.: 22.2 thresh= 1.799E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.216E-11 iter # 5 total cpu time :196221.0 secs av.it.: 21.2 thresh= 9.064E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.662E-12 iter # 6 total cpu time :196249.0 secs av.it.: 22.8 thresh= 1.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-12 iter # 7 total cpu time :196268.7 secs av.it.: 22.5 thresh= 1.017E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.299E-14 iter # 8 total cpu time :196293.2 secs av.it.: 22.8 thresh= 2.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.743E-14 iter # 9 total cpu time :196313.9 secs av.it.: 23.5 thresh= 1.320E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.328E-15 End of self-consistent calculation Convergence has been achieved Representation # 83 mode # 85 Self-consistent Calculation iter # 1 total cpu time :196860.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.241E-10 iter # 2 total cpu time :196888.2 secs av.it.: 22.2 thresh= 1.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.944E-11 iter # 3 total cpu time :196913.0 secs av.it.: 21.5 thresh= 9.972E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.923E-12 iter # 4 total cpu time :196931.3 secs av.it.: 22.0 thresh= 2.219E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.736E-13 iter # 5 total cpu time :196954.0 secs av.it.: 21.5 thresh= 9.867E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.581E-14 iter # 6 total cpu time :196984.3 secs av.it.: 22.5 thresh= 2.362E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.988E-15 End of self-consistent calculation Convergence has been achieved Representation # 84 mode # 86 Self-consistent Calculation iter # 1 total cpu time :197535.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.835E-10 iter # 2 total cpu time :197566.9 secs av.it.: 20.5 thresh= 1.684E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-10 iter # 3 total cpu time :197611.7 secs av.it.: 20.5 thresh= 1.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.946E-12 iter # 4 total cpu time :197634.3 secs av.it.: 20.8 thresh= 2.991E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.617E-13 iter # 5 total cpu time :197662.7 secs av.it.: 21.8 thresh= 8.135E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-13 iter # 6 total cpu time :197682.4 secs av.it.: 20.8 thresh= 4.159E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.353E-15 End of self-consistent calculation Convergence has been achieved Representation # 85 mode # 87 Self-consistent Calculation iter # 1 total cpu time :198252.4 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-08 iter # 2 total cpu time :198272.5 secs av.it.: 22.2 thresh= 1.365E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-08 iter # 3 total cpu time :198298.4 secs av.it.: 21.0 thresh= 1.182E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.097E-10 iter # 4 total cpu time :198322.4 secs av.it.: 21.5 thresh= 2.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.329E-11 iter # 5 total cpu time :198349.8 secs av.it.: 21.5 thresh= 9.126E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.340E-12 iter # 6 total cpu time :198373.5 secs av.it.: 22.5 thresh= 2.083E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.344E-13 iter # 7 total cpu time :198394.3 secs av.it.: 22.5 thresh= 5.783E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.083E-13 iter # 8 total cpu time :198414.3 secs av.it.: 22.5 thresh= 3.291E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-14 iter # 9 total cpu time :198433.5 secs av.it.: 23.0 thresh= 1.390E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.707E-15 End of self-consistent calculation Convergence has been achieved Representation # 86 mode # 88 Self-consistent Calculation iter # 1 total cpu time :198977.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-08 iter # 2 total cpu time :198998.1 secs av.it.: 21.0 thresh= 1.380E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.634E-08 iter # 3 total cpu time :199017.5 secs av.it.: 20.2 thresh= 1.278E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.486E-10 iter # 4 total cpu time :199044.7 secs av.it.: 21.8 thresh= 2.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.206E-10 iter # 5 total cpu time :199065.9 secs av.it.: 21.5 thresh= 1.098E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.789E-12 iter # 6 total cpu time :199116.8 secs av.it.: 22.5 thresh= 1.670E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.650E-13 iter # 7 total cpu time :199146.5 secs av.it.: 21.8 thresh= 9.301E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.630E-14 iter # 8 total cpu time :199167.5 secs av.it.: 22.8 thresh= 2.152E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.639E-14 iter # 9 total cpu time :199192.9 secs av.it.: 22.5 thresh= 1.280E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.310E-15 End of self-consistent calculation Convergence has been achieved Representation # 87 mode # 89 Self-consistent Calculation iter # 1 total cpu time :199751.2 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.528E-10 iter # 2 total cpu time :199770.7 secs av.it.: 20.5 thresh= 2.555E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.616E-10 iter # 3 total cpu time :199795.8 secs av.it.: 19.8 thresh= 2.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.123E-11 iter # 4 total cpu time :199818.6 secs av.it.: 20.8 thresh= 4.607E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.800E-13 iter # 5 total cpu time :199842.9 secs av.it.: 21.8 thresh= 9.900E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.046E-14 iter # 6 total cpu time :199867.2 secs av.it.: 21.8 thresh= 2.459E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.012E-15 End of self-consistent calculation Convergence has been achieved Representation # 88 mode # 90 Self-consistent Calculation iter # 1 total cpu time :200412.4 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.737E-07 iter # 2 total cpu time :200436.6 secs av.it.: 21.5 thresh= 4.167E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-07 iter # 3 total cpu time :200460.7 secs av.it.: 20.5 thresh= 3.877E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.378E-09 iter # 4 total cpu time :200479.6 secs av.it.: 21.8 thresh= 7.334E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.231E-09 iter # 5 total cpu time :200502.6 secs av.it.: 21.5 thresh= 3.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.288E-11 iter # 6 total cpu time :200520.5 secs av.it.: 22.5 thresh= 8.537E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.369E-11 iter # 7 total cpu time :200543.6 secs av.it.: 22.2 thresh= 4.868E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-12 iter # 8 total cpu time :200562.6 secs av.it.: 22.5 thresh= 1.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.488E-13 iter # 9 total cpu time :200591.9 secs av.it.: 22.2 thresh= 5.906E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E-14 iter # 10 total cpu time :200618.7 secs av.it.: 23.2 thresh= 1.223E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.182E-15 End of self-consistent calculation Convergence has been achieved Representation # 89 mode # 91 Self-consistent Calculation iter # 1 total cpu time :201160.6 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.152E-08 iter # 2 total cpu time :201202.2 secs av.it.: 22.8 thresh= 1.073E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.709E-09 iter # 3 total cpu time :201227.0 secs av.it.: 22.0 thresh= 8.780E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.167E-10 iter # 4 total cpu time :201251.9 secs av.it.: 22.5 thresh= 2.041E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.265E-11 iter # 5 total cpu time :201278.9 secs av.it.: 21.5 thresh= 7.915E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-12 iter # 6 total cpu time :201299.1 secs av.it.: 23.0 thresh= 1.305E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.945E-13 iter # 7 total cpu time :201326.2 secs av.it.: 22.5 thresh= 7.032E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.518E-14 iter # 8 total cpu time :201354.8 secs av.it.: 21.5 thresh= 2.919E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.695E-14 iter # 9 total cpu time :201373.2 secs av.it.: 21.8 thresh= 1.922E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.276E-15 End of self-consistent calculation Convergence has been achieved Representation # 90 mode # 92 Self-consistent Calculation iter # 1 total cpu time :201903.1 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.851E-08 iter # 2 total cpu time :201931.6 secs av.it.: 21.0 thresh= 2.617E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.099E-08 iter # 3 total cpu time :201962.7 secs av.it.: 19.8 thresh= 2.846E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-09 iter # 4 total cpu time :201981.6 secs av.it.: 21.5 thresh= 3.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.395E-10 iter # 5 total cpu time :202000.4 secs av.it.: 20.5 thresh= 1.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-11 iter # 6 total cpu time :202019.0 secs av.it.: 21.5 thresh= 3.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.250E-13 iter # 7 total cpu time :202038.4 secs av.it.: 22.2 thresh= 6.519E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.905E-14 iter # 8 total cpu time :202061.3 secs av.it.: 22.2 thresh= 1.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.801E-15 End of self-consistent calculation Convergence has been achieved Representation # 91 mode # 93 Self-consistent Calculation iter # 1 total cpu time :202595.4 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-10 iter # 2 total cpu time :202624.8 secs av.it.: 21.5 thresh= 1.218E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.749E-11 iter # 3 total cpu time :202645.0 secs av.it.: 21.8 thresh= 8.215E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-11 iter # 4 total cpu time :202667.7 secs av.it.: 21.5 thresh= 3.229E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.977E-13 iter # 5 total cpu time :202702.0 secs av.it.: 22.2 thresh= 5.457E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.029E-14 iter # 6 total cpu time :202723.4 secs av.it.: 22.5 thresh= 2.834E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.039E-15 End of self-consistent calculation Convergence has been achieved Representation # 92 mode # 94 Self-consistent Calculation iter # 1 total cpu time :203276.3 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-10 iter # 2 total cpu time :203306.4 secs av.it.: 21.2 thresh= 1.589E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-10 iter # 3 total cpu time :203334.4 secs av.it.: 20.8 thresh= 1.243E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-11 iter # 4 total cpu time :203355.3 secs av.it.: 21.5 thresh= 3.591E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.664E-13 iter # 5 total cpu time :203378.4 secs av.it.: 22.5 thresh= 8.163E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-13 iter # 6 total cpu time :203405.3 secs av.it.: 22.5 thresh= 3.370E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-14 iter # 7 total cpu time :203423.5 secs av.it.: 22.8 thresh= 1.080E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.663E-15 End of self-consistent calculation Convergence has been achieved Representation # 93 mode # 95 Self-consistent Calculation iter # 1 total cpu time :203959.9 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-08 iter # 2 total cpu time :203981.0 secs av.it.: 21.5 thresh= 1.587E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.038E-08 iter # 3 total cpu time :204004.9 secs av.it.: 20.5 thresh= 1.428E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.786E-10 iter # 4 total cpu time :204024.9 secs av.it.: 21.5 thresh= 2.964E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.459E-11 iter # 5 total cpu time :204045.9 secs av.it.: 20.8 thresh= 9.726E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.462E-12 iter # 6 total cpu time :204064.2 secs av.it.: 22.2 thresh= 2.337E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.168E-13 iter # 7 total cpu time :204092.9 secs av.it.: 22.5 thresh= 5.628E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-13 iter # 8 total cpu time :204116.8 secs av.it.: 21.8 thresh= 3.554E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.161E-15 End of self-consistent calculation Convergence has been achieved Representation # 94 mode # 96 Self-consistent Calculation iter # 1 total cpu time :204655.7 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-10 iter # 2 total cpu time :204677.9 secs av.it.: 21.5 thresh= 1.680E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.615E-10 iter # 3 total cpu time :204701.9 secs av.it.: 21.5 thresh= 1.617E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.765E-12 iter # 4 total cpu time :204723.0 secs av.it.: 22.0 thresh= 2.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.973E-12 iter # 5 total cpu time :204746.9 secs av.it.: 20.0 thresh= 1.724E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.786E-14 iter # 6 total cpu time :204770.3 secs av.it.: 22.5 thresh= 2.964E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.280E-15 End of self-consistent calculation Convergence has been achieved Representation # 95 mode # 97 Self-consistent Calculation iter # 1 total cpu time :205326.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.883E-08 iter # 2 total cpu time :205351.9 secs av.it.: 21.0 thresh= 1.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-08 iter # 3 total cpu time :205370.8 secs av.it.: 20.2 thresh= 1.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.537E-10 iter # 4 total cpu time :205396.9 secs av.it.: 21.8 thresh= 2.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.824E-11 iter # 5 total cpu time :205429.0 secs av.it.: 21.5 thresh= 8.845E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.601E-12 iter # 6 total cpu time :205467.1 secs av.it.: 22.5 thresh= 1.898E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.315E-13 iter # 7 total cpu time :205490.8 secs av.it.: 21.8 thresh= 9.651E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.079E-14 iter # 8 total cpu time :205509.8 secs av.it.: 23.0 thresh= 2.020E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.983E-14 iter # 9 total cpu time :205534.0 secs av.it.: 22.5 thresh= 1.408E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.166E-15 End of self-consistent calculation Convergence has been achieved Representation # 96 mode # 98 Self-consistent Calculation iter # 1 total cpu time :206080.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-08 iter # 2 total cpu time :206101.8 secs av.it.: 21.0 thresh= 1.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.884E-09 iter # 3 total cpu time :206131.1 secs av.it.: 20.5 thresh= 9.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.083E-10 iter # 4 total cpu time :206154.1 secs av.it.: 21.5 thresh= 2.021E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.556E-11 iter # 5 total cpu time :206175.2 secs av.it.: 21.2 thresh= 9.775E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.078E-12 iter # 6 total cpu time :206194.6 secs av.it.: 22.2 thresh= 1.754E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.592E-13 iter # 7 total cpu time :206215.1 secs av.it.: 22.5 thresh= 9.270E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.069E-14 iter # 8 total cpu time :206239.6 secs av.it.: 22.5 thresh= 2.251E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.330E-14 iter # 9 total cpu time :206277.3 secs av.it.: 23.2 thresh= 1.153E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.832E-15 End of self-consistent calculation Convergence has been achieved Representation # 97 mode # 99 Self-consistent Calculation iter # 1 total cpu time :206823.0 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.194E-10 iter # 2 total cpu time :206844.0 secs av.it.: 21.8 thresh= 1.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-10 iter # 3 total cpu time :206867.9 secs av.it.: 21.2 thresh= 1.043E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-12 iter # 4 total cpu time :206888.0 secs av.it.: 22.5 thresh= 1.471E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-12 iter # 5 total cpu time :206918.2 secs av.it.: 21.5 thresh= 1.059E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.878E-14 iter # 6 total cpu time :206952.2 secs av.it.: 21.8 thresh= 2.623E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.505E-15 End of self-consistent calculation Convergence has been achieved Representation # 98 mode # 100 Self-consistent Calculation iter # 1 total cpu time :207513.4 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.801E-08 iter # 2 total cpu time :207569.0 secs av.it.: 20.5 thresh= 1.950E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.752E-08 iter # 3 total cpu time :207596.4 secs av.it.: 19.8 thresh= 1.659E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.214E-10 iter # 4 total cpu time :207619.6 secs av.it.: 21.5 thresh= 2.866E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-10 iter # 5 total cpu time :207642.1 secs av.it.: 21.5 thresh= 1.095E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.686E-12 iter # 6 total cpu time :207671.5 secs av.it.: 21.5 thresh= 2.165E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.203E-13 iter # 7 total cpu time :207692.5 secs av.it.: 22.5 thresh= 6.483E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-14 iter # 8 total cpu time :207711.6 secs av.it.: 22.8 thresh= 1.910E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-14 iter # 9 total cpu time :207730.0 secs av.it.: 22.8 thresh= 1.115E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-15 End of self-consistent calculation Convergence has been achieved Representation # 99 mode # 101 Self-consistent Calculation iter # 1 total cpu time :208311.3 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.912E-10 iter # 2 total cpu time :208330.3 secs av.it.: 22.0 thresh= 1.383E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.828E-10 iter # 3 total cpu time :208354.4 secs av.it.: 21.5 thresh= 1.352E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.929E-12 iter # 4 total cpu time :208377.4 secs av.it.: 21.2 thresh= 3.151E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-12 iter # 5 total cpu time :208403.1 secs av.it.: 20.8 thresh= 1.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.541E-14 iter # 6 total cpu time :208456.2 secs av.it.: 22.5 thresh= 2.131E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-14 iter # 7 total cpu time :208485.0 secs av.it.: 23.0 thresh= 1.102E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-15 End of self-consistent calculation Convergence has been achieved Representation # 100 mode # 102 Self-consistent Calculation iter # 1 total cpu time :209024.7 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.193E-09 iter # 2 total cpu time :209051.7 secs av.it.: 22.5 thresh= 6.475E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.202E-09 iter # 3 total cpu time :209080.6 secs av.it.: 21.5 thresh= 7.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.494E-10 iter # 4 total cpu time :209103.5 secs av.it.: 21.0 thresh= 1.579E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.130E-12 iter # 5 total cpu time :209124.6 secs av.it.: 22.5 thresh= 2.851E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.089E-12 iter # 6 total cpu time :209152.5 secs av.it.: 21.5 thresh= 1.758E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.399E-13 iter # 7 total cpu time :209185.5 secs av.it.: 22.2 thresh= 3.740E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.886E-14 iter # 8 total cpu time :209203.6 secs av.it.: 22.5 thresh= 1.373E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-15 End of self-consistent calculation Convergence has been achieved Representation # 101 mode # 103 Self-consistent Calculation iter # 1 total cpu time :209747.8 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.889E-11 iter # 2 total cpu time :209773.4 secs av.it.: 21.5 thresh= 9.944E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.282E-11 iter # 3 total cpu time :209794.8 secs av.it.: 21.5 thresh= 6.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.078E-12 iter # 4 total cpu time :209817.8 secs av.it.: 22.0 thresh= 2.019E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.920E-13 iter # 5 total cpu time :209843.8 secs av.it.: 22.0 thresh= 6.261E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-13 iter # 6 total cpu time :209865.5 secs av.it.: 21.5 thresh= 3.241E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-15 End of self-consistent calculation Convergence has been achieved Representation # 102 mode # 104 Self-consistent Calculation iter # 1 total cpu time :210401.0 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-10 iter # 2 total cpu time :210420.7 secs av.it.: 21.5 thresh= 1.517E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-10 iter # 3 total cpu time :210447.5 secs av.it.: 21.0 thresh= 1.638E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.746E-12 iter # 4 total cpu time :210467.6 secs av.it.: 21.5 thresh= 2.957E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.792E-12 iter # 5 total cpu time :210495.7 secs av.it.: 20.5 thresh= 1.339E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.162E-14 iter # 6 total cpu time :210538.9 secs av.it.: 22.5 thresh= 3.027E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.155E-15 End of self-consistent calculation Convergence has been achieved Representation # 103 mode # 105 Self-consistent Calculation iter # 1 total cpu time :211084.7 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.018E-11 iter # 2 total cpu time :211112.6 secs av.it.: 21.5 thresh= 9.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.530E-11 iter # 3 total cpu time :211137.2 secs av.it.: 21.5 thresh= 7.436E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.309E-12 iter # 4 total cpu time :211161.8 secs av.it.: 21.5 thresh= 2.512E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-12 iter # 5 total cpu time :211180.7 secs av.it.: 20.5 thresh= 1.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-13 iter # 6 total cpu time :211200.7 secs av.it.: 22.2 thresh= 3.281E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.568E-15 End of self-consistent calculation Convergence has been achieved Representation # 104 mode # 106 Self-consistent Calculation iter # 1 total cpu time :211736.5 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.862E-09 iter # 2 total cpu time :211760.8 secs av.it.: 21.5 thresh= 9.931E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.792E-09 iter # 3 total cpu time :211781.7 secs av.it.: 22.0 thresh= 6.158E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.825E-10 iter # 4 total cpu time :211800.3 secs av.it.: 22.5 thresh= 1.956E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.025E-11 iter # 5 total cpu time :211821.0 secs av.it.: 20.5 thresh= 8.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-12 iter # 6 total cpu time :211844.3 secs av.it.: 22.5 thresh= 1.557E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.005E-13 iter # 7 total cpu time :211868.7 secs av.it.: 22.5 thresh= 6.329E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.256E-14 iter # 8 total cpu time :211887.7 secs av.it.: 22.5 thresh= 2.873E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-14 iter # 9 total cpu time :211906.5 secs av.it.: 23.5 thresh= 1.236E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.541E-15 End of self-consistent calculation Convergence has been achieved Representation # 105 mode # 107 Self-consistent Calculation iter # 1 total cpu time :212455.7 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.576E-10 iter # 2 total cpu time :212482.9 secs av.it.: 21.8 thresh= 1.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.026E-11 iter # 3 total cpu time :212506.8 secs av.it.: 21.5 thresh= 9.501E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.892E-12 iter # 4 total cpu time :212528.8 secs av.it.: 22.5 thresh= 2.212E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.542E-13 iter # 5 total cpu time :212549.1 secs av.it.: 21.5 thresh= 9.242E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-13 iter # 6 total cpu time :212568.6 secs av.it.: 21.2 thresh= 3.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.444E-15 End of self-consistent calculation Convergence has been achieved Representation # 106 mode # 108 Self-consistent Calculation iter # 1 total cpu time :213102.1 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.356E-08 iter # 2 total cpu time :213121.0 secs av.it.: 22.2 thresh= 2.712E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.336E-08 iter # 3 total cpu time :213140.3 secs av.it.: 22.0 thresh= 1.826E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.873E-09 iter # 4 total cpu time :213167.1 secs av.it.: 22.2 thresh= 6.981E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.484E-10 iter # 5 total cpu time :213195.0 secs av.it.: 21.8 thresh= 2.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.277E-11 iter # 6 total cpu time :213212.7 secs av.it.: 21.8 thresh= 7.264E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.822E-12 iter # 7 total cpu time :213246.1 secs av.it.: 21.8 thresh= 2.413E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.665E-12 iter # 8 total cpu time :213271.8 secs av.it.: 21.8 thresh= 1.291E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.002E-13 iter # 9 total cpu time :213290.7 secs av.it.: 22.2 thresh= 3.166E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.947E-15 End of self-consistent calculation Convergence has been achieved Representation # 107 mode # 109 Self-consistent Calculation iter # 1 total cpu time :213837.0 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.486E-09 iter # 2 total cpu time :213868.1 secs av.it.: 21.5 thresh= 9.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.213E-09 iter # 3 total cpu time :213893.2 secs av.it.: 22.5 thresh= 4.704E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.301E-10 iter # 4 total cpu time :213914.1 secs av.it.: 22.5 thresh= 1.817E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.322E-11 iter # 5 total cpu time :213939.7 secs av.it.: 22.0 thresh= 4.819E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-12 iter # 6 total cpu time :213962.2 secs av.it.: 22.5 thresh= 1.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-13 iter # 7 total cpu time :213985.2 secs av.it.: 22.5 thresh= 3.839E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.459E-14 iter # 8 total cpu time :214003.8 secs av.it.: 23.2 thresh= 1.568E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.298E-15 End of self-consistent calculation Convergence has been achieved Representation # 108 mode # 110 Self-consistent Calculation iter # 1 total cpu time :214542.1 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.931E-11 iter # 2 total cpu time :214561.4 secs av.it.: 22.0 thresh= 9.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.282E-11 iter # 3 total cpu time :214582.4 secs av.it.: 22.5 thresh= 5.729E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.478E-12 iter # 4 total cpu time :214604.4 secs av.it.: 21.5 thresh= 2.735E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-13 iter # 5 total cpu time :214629.4 secs av.it.: 22.8 thresh= 5.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-13 iter # 6 total cpu time :214656.2 secs av.it.: 22.2 thresh= 3.575E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.869E-15 End of self-consistent calculation Convergence has been achieved Representation # 109 mode # 111 Self-consistent Calculation iter # 1 total cpu time :215194.9 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-10 iter # 2 total cpu time :215220.9 secs av.it.: 21.5 thresh= 1.192E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.164E-10 iter # 3 total cpu time :215244.9 secs av.it.: 21.0 thresh= 1.079E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.941E-12 iter # 4 total cpu time :215263.9 secs av.it.: 21.8 thresh= 1.985E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.579E-13 iter # 5 total cpu time :215293.0 secs av.it.: 22.5 thresh= 6.767E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.254E-13 iter # 6 total cpu time :215317.7 secs av.it.: 21.8 thresh= 3.541E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.987E-15 End of self-consistent calculation Convergence has been achieved Representation # 110 mode # 112 Self-consistent Calculation iter # 1 total cpu time :215864.7 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-08 iter # 2 total cpu time :215886.5 secs av.it.: 22.2 thresh= 1.063E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.205E-09 iter # 3 total cpu time :215909.5 secs av.it.: 21.5 thresh= 7.877E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.416E-10 iter # 4 total cpu time :215937.6 secs av.it.: 22.5 thresh= 1.554E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.921E-11 iter # 5 total cpu time :215963.6 secs av.it.: 21.5 thresh= 7.015E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.228E-12 iter # 6 total cpu time :216002.5 secs av.it.: 22.5 thresh= 1.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.315E-13 iter # 7 total cpu time :216033.4 secs av.it.: 22.5 thresh= 5.758E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-14 iter # 8 total cpu time :216058.1 secs av.it.: 22.8 thresh= 1.724E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.061E-15 End of self-consistent calculation Convergence has been achieved Representation # 111 mode # 113 Self-consistent Calculation iter # 1 total cpu time :216663.3 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.560E-09 iter # 2 total cpu time :216756.4 secs av.it.: 21.5 thresh= 8.695E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.407E-09 iter # 3 total cpu time :216884.9 secs av.it.: 22.0 thresh= 3.751E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.851E-10 iter # 4 total cpu time :216917.2 secs av.it.: 22.5 thresh= 1.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.242E-11 iter # 5 total cpu time :216943.3 secs av.it.: 22.2 thresh= 3.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-12 iter # 6 total cpu time :216971.4 secs av.it.: 22.2 thresh= 1.620E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-13 iter # 7 total cpu time :216999.0 secs av.it.: 23.2 thresh= 3.334E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.929E-14 iter # 8 total cpu time :217025.6 secs av.it.: 23.2 thresh= 1.712E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.258E-15 End of self-consistent calculation Convergence has been achieved Representation # 112 mode # 114 Self-consistent Calculation iter # 1 total cpu time :217578.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.117E-09 iter # 2 total cpu time :217599.3 secs av.it.: 22.2 thresh= 8.436E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-09 iter # 3 total cpu time :217626.3 secs av.it.: 22.5 thresh= 3.906E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-10 iter # 4 total cpu time :217647.4 secs av.it.: 22.5 thresh= 1.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.537E-11 iter # 5 total cpu time :217676.5 secs av.it.: 21.8 thresh= 5.037E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-12 iter # 6 total cpu time :217696.8 secs av.it.: 22.8 thresh= 1.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.541E-13 iter # 7 total cpu time :217739.5 secs av.it.: 23.0 thresh= 3.925E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.085E-14 iter # 8 total cpu time :217770.3 secs av.it.: 23.0 thresh= 1.756E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.274E-15 End of self-consistent calculation Convergence has been achieved Representation # 113 mode # 115 Self-consistent Calculation iter # 1 total cpu time :218355.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-08 iter # 2 total cpu time :218381.2 secs av.it.: 21.5 thresh= 1.010E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.968E-09 iter # 3 total cpu time :218406.0 secs av.it.: 21.5 thresh= 4.436E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-10 iter # 4 total cpu time :218430.1 secs av.it.: 22.5 thresh= 1.158E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.659E-11 iter # 5 total cpu time :218456.1 secs av.it.: 21.5 thresh= 5.156E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-12 iter # 6 total cpu time :218477.5 secs av.it.: 22.2 thresh= 1.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.731E-13 iter # 7 total cpu time :218505.0 secs av.it.: 23.0 thresh= 4.161E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.999E-14 iter # 8 total cpu time :218525.7 secs av.it.: 23.5 thresh= 1.414E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.746E-15 End of self-consistent calculation Convergence has been achieved Representation # 114 mode # 116 Self-consistent Calculation iter # 1 total cpu time :219060.4 secs av.it.: 3.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.442E-11 iter # 2 total cpu time :219088.0 secs av.it.: 21.5 thresh= 8.627E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.904E-11 iter # 3 total cpu time :219112.1 secs av.it.: 22.5 thresh= 4.364E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.744E-12 iter # 4 total cpu time :219133.2 secs av.it.: 21.5 thresh= 2.397E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.740E-13 iter # 5 total cpu time :219158.0 secs av.it.: 23.2 thresh= 4.171E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.588E-14 iter # 6 total cpu time :219180.7 secs av.it.: 22.2 thresh= 2.567E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.276E-15 End of self-consistent calculation Convergence has been achieved Representation # 115 mode # 117 Self-consistent Calculation iter # 1 total cpu time :219714.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E-10 iter # 2 total cpu time :219742.9 secs av.it.: 21.8 thresh= 1.478E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.931E-10 iter # 3 total cpu time :219764.9 secs av.it.: 21.5 thresh= 1.390E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.167E-12 iter # 4 total cpu time :219784.9 secs av.it.: 22.0 thresh= 2.041E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.846E-13 iter # 5 total cpu time :219804.8 secs av.it.: 22.2 thresh= 8.858E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.734E-14 iter # 6 total cpu time :219822.6 secs av.it.: 22.2 thresh= 2.595E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.234E-15 End of self-consistent calculation