Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 8s7p6d 11s6p1d 5s 11s6p2d 11s6p1d 17s11p6d 14s9p1d 6s5p3d 5s3p1d 3s 5s3p2d 5s3p1d 6s4p3d 5s4p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 2 4 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 3 3 2 3 2 3 3 3 2 2 3 6 2 3 2 3 2 3 2 2 3 2 3 3 2 2 3 7 3 2 2 2 3 2 3 2 3 2 3 3 2 2 3 2 2 3 2 2 3 3 3 3 2 3 3 2 3 3 2 3 3 2 3 3 3 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 1 Ir ECP Def2-ECP 0 Ir 1 861.5340610000007 AuxInfo=1/0/N:105,24,23,25,22,26,102,99,7,96,6,4,3,19,18,20,17,21,5,2,16,14,15;48,77,90,75,79,88,91,65,74,81,87,84,53,62,46,73,85,52,63,43,71;56,58,68,60,69;55;1;42/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;;/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3;1.3,2.3,3.3,4.3,5.3;;;/rA:108IrCCCCCCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s4s6;s6;s6;s7;s7;s4;s4;s2;s14;s14;s16;s17;s18;s19;s16s20;s17;s18;s19;s20;s21;s22;s22;s22;s26;s26;s26;s25;s25;s25;s24;s24;s24;s23;s23;s23;s1;s1;s43;s43;s43;s46;s46;s48;s48;s48;s46;s52;s53;s52s53;s55;s56;s55s56;s58;s55s58;s60;s55;s52s55s62;s62;s53s55s62;s65;;s55s56s67;s55s60s68;s69;s1s63;;s71;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s71s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s3;s5;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; B 1 0 2.1683 0.083346 B 2 0 2.1756 0.081159 B 2 1 1.4560 0.490336 B 3 1 1.5284 0.375720 B 4 2 1.5194 0.388458 B 5 4 1.5224 0.384096 B 6 3 1.5221 0.384577 B 6 5 1.5172 0.391614 B 7 5 1.0924 0.356882 B 8 5 1.0911 0.358603 B 9 6 1.0902 0.359879 B 10 6 1.0921 0.357338 B 11 3 1.0850 0.366779 B 12 3 1.0854 0.366174 B 13 1 1.4926 0.428529 B 14 13 1.2313 1.002301 B 15 13 1.5095 0.402756 B 16 15 1.3989 0.604783 B 17 16 1.3992 0.604119 B 18 17 1.4013 0.599464 B 19 18 1.3989 0.604701 B 20 15 1.3969 0.609236 B 20 19 1.4003 0.601662 B 21 16 1.5024 0.413493 B 22 17 1.5031 0.412306 B 23 18 1.5036 0.411649 B 24 19 1.5027 0.412955 B 25 20 1.4964 0.422670 B 26 21 1.0833 0.369077 B 27 21 1.0891 0.361247 B 28 21 1.0906 0.359249 B 29 25 1.0861 0.365237 B 30 25 1.0816 0.371396 B 31 25 1.0919 0.357561 B 32 24 1.0938 0.355046 B 33 24 1.0869 0.364239 B 34 24 1.0851 0.366581 B 35 23 1.0861 0.365340 B 36 23 1.0866 0.364592 B 37 23 1.0933 0.355816 B 38 22 1.0841 0.368030 B 39 22 1.0930 0.356183 B 40 22 1.0885 0.362111 B 41 0 1.6343 0.113513 B 42 0 2.1681 0.074707 B 43 42 1.0095 0.433503 B 44 42 1.0145 0.425600 B 45 42 1.4870 0.391803 B 46 45 1.0952 0.353264 B 47 45 1.5169 0.391939 B 48 47 1.0895 0.360802 B 49 47 1.0864 0.364919 B 50 47 1.0889 0.361591 B 51 45 1.4887 0.434824 B 52 51 1.4230 0.553544 B 53 52 1.0781 0.376162 B 54 51 2.0183 0.628602 B 54 52 2.0190 0.627166 B 55 54 2.0451 0.569735 B 56 55 1.0759 0.379311 B 57 54 2.0402 0.580097 B 57 55 1.4207 0.558069 B 58 57 1.0779 0.376409 B 59 54 2.0298 0.602804 B 59 57 1.4211 0.557315 B 60 59 1.0773 0.377330 B 61 54 2.0207 0.623270 B 62 51 1.4338 0.531960 B 62 54 2.0387 0.583382 B 62 61 1.4270 0.545384 B 63 61 1.0754 0.379878 B 64 52 1.4195 0.560689 B 64 54 2.0261 0.610881 B 64 61 1.4175 0.564810 B 65 64 1.0772 0.377394 B 67 54 2.0380 0.584754 B 67 55 1.4209 0.557687 B 67 66 1.0755 0.379742 B 68 54 2.0311 0.599735 B 68 59 1.4221 0.555292 B 68 67 1.4198 0.560012 B 69 68 1.0771 0.377555 B 70 0 2.2558 0.203172 B 70 62 1.8274 0.421147 B 72 70 1.8319 0.414179 B 73 71 1.0814 0.371693 B 73 72 1.3937 0.616415 B 74 73 1.3869 0.631948 B 75 74 1.0822 0.370550 B 76 74 1.3886 0.628001 B 77 76 1.0822 0.370630 B 78 76 1.3878 0.629846 B 79 78 1.0815 0.371495 B 80 72 1.3918 0.620766 B 80 78 1.3851 0.636059 B 81 80 1.0768 0.377946 B 83 82 1.0810 0.372242 B 84 70 1.8400 0.402104 B 84 83 1.3919 0.620337 B 86 84 1.3916 0.621071 B 86 85 1.0840 0.368093 B 87 86 1.3857 0.634757 B 88 87 1.0819 0.370964 B 89 87 1.3885 0.628315 B 90 83 1.3877 0.630142 B 90 89 1.3888 0.627630 B 91 90 1.0822 0.370538 B 92 89 1.0821 0.370699 B 93 2 1.0821 0.370745 B 94 4 1.0941 0.354715 A 1 0 70 105.1889 0.294563 A 1 0 2 39.1656 0.244439 A 2 0 41 46.0636 0.236373 A 41 0 70 169.7685 0.283895 A 2 0 42 128.0721 0.239551 A 42 0 70 86.3180 0.288099 A 2 0 70 144.1118 0.293329 A 41 0 42 83.5626 0.232600 A 1 0 42 165.1100 0.240460 A 1 0 41 85.0407 0.237262 A 3 1 13 120.2141 0.372374 A 2 1 3 118.8001 0.381149 A 2 1 13 112.6779 0.389976 A 0 1 2 70.6856 0.309280 A 0 1 3 109.2963 0.296397 A 0 1 13 114.8261 0.302664 A 0 2 1 70.1488 0.307958 A 0 2 4 122.7479 0.296714 A 4 2 93 112.7534 0.327979 A 0 2 93 111.8029 0.266762 A 1 2 93 111.5087 0.340915 A 1 2 4 121.3666 0.383362 A 1 3 6 114.1052 0.365518 A 11 3 12 105.2208 0.292450 A 1 3 12 110.5044 0.325518 A 1 3 11 109.2906 0.325606 A 6 3 12 110.4797 0.326768 A 6 3 11 106.7856 0.326857 A 5 4 94 108.0826 0.324997 A 2 4 5 111.5997 0.367533 A 2 4 94 108.4240 0.325601 A 6 5 8 108.8585 0.326620 A 4 5 6 111.4785 0.368044 A 7 5 8 107.1953 0.290240 A 4 5 8 108.7939 0.325580 A 4 5 7 109.5894 0.325322 A 6 5 7 110.8053 0.326361 A 3 6 10 108.8380 0.325458 A 9 6 10 106.0329 0.290460 A 5 6 10 110.1003 0.326430 A 5 6 9 109.7029 0.326811 A 3 6 5 110.9623 0.368123 A 3 6 9 111.0833 0.325837 A 1 13 15 120.2831 0.376866 A 1 13 14 122.4951 0.439931 A 14 13 15 117.2018 0.435039 A 13 15 16 120.1123 0.400211 A 13 15 20 119.2972 0.400728 A 16 15 20 120.3326 0.430773 A 17 16 21 120.3285 0.401992 A 15 16 17 119.5087 0.430121 A 15 16 21 120.0817 0.402070 A 16 17 22 120.5210 0.401788 A 18 17 22 119.5359 0.401241 A 16 17 18 119.9430 0.429440 A 17 18 19 119.8394 0.429514 A 19 18 23 120.3586 0.401744 A 17 18 23 119.7834 0.401129 A 20 19 24 119.1818 0.401611 A 18 19 20 119.9350 0.429796 A 18 19 24 120.8830 0.401968 A 15 20 19 119.5710 0.430373 A 15 20 25 120.4441 0.404152 A 19 20 25 119.9784 0.403261 A 26 21 27 107.7947 0.292114 A 26 21 28 106.5118 0.291859 A 16 21 26 111.6906 0.331134 A 16 21 27 112.7241 0.329962 A 16 21 28 110.5921 0.329660 A 27 21 28 107.2237 0.290877 A 17 22 40 111.7856 0.329936 A 38 22 40 107.1530 0.292093 A 39 22 40 106.8239 0.290594 A 17 22 39 111.7109 0.329037 A 38 22 39 106.7879 0.291336 A 17 22 38 112.2444 0.330821 A 18 23 36 111.7610 0.330221 A 35 23 37 106.8529 0.290953 A 36 23 37 107.0204 0.290859 A 35 23 36 106.9942 0.292069 A 18 23 37 112.2212 0.328894 A 18 23 35 111.6652 0.330333 A 19 24 33 111.1354 0.330341 A 32 24 33 106.5191 0.290716 A 19 24 34 112.3211 0.330691 A 33 24 34 107.0779 0.292181 A 32 24 34 107.3591 0.291009 A 19 24 32 112.0997 0.328949 A 20 25 30 111.7114 0.332686 A 29 25 30 107.9895 0.292908 A 20 25 29 112.5992 0.331765 A 20 25 31 110.5098 0.330601 A 30 25 31 106.6355 0.291930 A 29 25 31 107.1045 0.291164 A 0 42 43 105.3904 0.266362 A 43 42 44 106.3908 0.302544 A 0 42 45 118.1121 0.290122 A 43 42 45 108.7974 0.332162 A 44 42 45 107.1164 0.331152 A 0 42 44 110.4599 0.265625 A 42 45 46 108.0974 0.323891 A 46 45 47 108.6748 0.325859 A 42 45 51 109.4306 0.373659 A 46 45 51 107.1209 0.331491 A 47 45 51 112.4197 0.376044 A 42 45 47 110.9305 0.367047 A 45 47 48 111.1674 0.326994 A 45 47 49 109.4483 0.327605 A 48 47 49 107.9120 0.291537 A 45 47 50 109.8911 0.327111 A 48 47 50 108.4732 0.291117 A 49 47 50 109.9170 0.291637 A 45 51 62 127.4877 0.396591 A 52 51 62 107.9629 0.413865 A 54 51 62 70.0656 0.475151 A 45 51 52 124.5473 0.399373 A 45 51 54 126.4854 0.457924 A 52 51 54 69.3861 0.478642 A 51 52 64 108.2960 0.417756 A 53 52 64 126.1336 0.349531 A 54 52 64 69.7279 0.479573 A 51 52 53 125.5039 0.348776 A 51 52 54 69.3392 0.478441 A 53 52 54 124.3565 0.397622 A 62 54 68 147.2742 0.539568 A 52 54 61 69.1962 0.551017 A 55 54 62 111.9736 0.534365 A 55 54 61 133.8498 0.541082 A 59 54 61 144.3144 0.546892 A 51 54 62 41.3882 0.544388 A 52 54 62 69.4218 0.544152 A 57 54 62 134.3133 0.536186 A 59 54 62 171.7161 0.540089 A 61 54 62 41.1596 0.543511 A 51 54 64 69.4495 0.549160 A 55 54 64 170.4544 0.539032 A 57 54 64 144.9329 0.540872 A 59 54 64 111.5810 0.544816 A 62 54 64 69.2913 0.541450 A 51 54 67 150.0576 0.544630 A 52 54 67 168.0934 0.544394 A 55 54 67 40.7295 0.534602 A 57 54 67 68.7405 0.536423 A 61 54 67 108.7566 0.543752 A 62 54 67 117.2930 0.536996 A 64 54 67 129.8751 0.541691 A 51 54 68 168.6435 0.547246 A 52 54 68 128.2619 0.547009 A 55 54 68 68.5364 0.537161 A 57 54 68 68.7724 0.538993 A 61 54 64 41.0075 0.548274 A 59 54 68 40.9983 0.542920 A 61 54 68 113.3384 0.546364 A 64 54 68 105.0409 0.544290 A 52 54 64 41.0856 0.548922 A 67 54 68 40.8416 0.539808 A 51 54 52 41.2747 0.551908 A 51 54 55 118.1317 0.541955 A 59 54 67 68.9104 0.540329 A 52 54 55 148.4559 0.541720 A 51 54 57 109.6453 0.543806 A 52 54 57 114.4679 0.543571 A 57 54 61 173.8188 0.542930 A 55 54 57 40.7015 0.533796 A 51 54 59 130.5920 0.547776 A 52 54 59 105.5298 0.547538 A 51 54 61 69.4921 0.551256 A 55 54 59 68.6311 0.537679 A 57 54 59 40.8722 0.539513 A 54 55 67 69.3675 0.470710 A 56 55 67 125.0748 0.349706 A 57 55 67 108.2307 0.417962 A 54 55 56 126.6836 0.391557 A 54 55 57 69.4637 0.470770 A 56 55 57 126.6942 0.349747 A 58 57 59 125.7610 0.349214 A 54 57 55 69.8347 0.472330 A 54 57 58 125.8252 0.392266 A 55 57 58 126.3613 0.349294 A 54 57 59 69.1690 0.472213 A 55 57 59 107.8719 0.417913 A 54 59 57 69.9588 0.475558 A 54 59 60 124.3855 0.395082 A 57 59 60 126.0057 0.349358 A 54 59 68 69.5533 0.475240 A 57 59 68 107.9432 0.417541 A 60 59 68 126.0166 0.349144 A 54 61 62 70.0969 0.476587 A 54 61 63 125.6320 0.397874 A 62 61 63 125.3693 0.348481 A 54 61 64 69.7032 0.479669 A 62 61 64 108.6620 0.417196 A 63 61 64 125.9659 0.350545 A 51 62 54 68.5462 0.468680 A 51 62 61 107.1569 0.412775 A 54 62 61 68.7435 0.470828 A 51 62 70 126.1239 0.420320 A 54 62 70 131.7927 0.479726 A 61 62 70 126.5173 0.422194 A 52 64 54 69.1865 0.477254 A 52 64 61 107.9063 0.419258 A 54 64 61 69.2893 0.477898 A 52 64 65 125.9494 0.349724 A 54 64 65 124.4290 0.396017 A 61 64 65 126.0576 0.350156 A 54 67 55 69.9030 0.472965 A 54 67 66 124.7238 0.393422 A 55 67 66 125.6314 0.349773 A 54 67 68 69.3188 0.473327 A 55 67 68 107.7970 0.418221 A 66 67 68 126.5419 0.350019 A 54 68 59 69.4484 0.474794 A 54 68 67 69.8396 0.475534 A 59 68 67 108.1551 0.417901 A 54 68 69 124.2687 0.394770 A 59 68 69 125.8096 0.349179 A 67 68 69 125.9799 0.349678 A 0 70 62 112.3434 0.392535 A 0 70 72 116.0653 0.391391 A 62 70 72 100.7176 0.428673 A 0 70 84 120.3895 0.389372 A 62 70 84 101.0236 0.426406 A 72 70 84 103.5655 0.425135 A 70 72 73 120.2042 0.430265 A 70 72 80 120.1325 0.430809 A 73 72 80 119.0262 0.433710 A 71 73 72 119.9078 0.354460 A 71 73 74 119.7274 0.355959 A 72 73 74 120.3615 0.435105 A 73 74 75 119.6477 0.355773 A 73 74 76 120.2318 0.436567 A 75 74 76 120.1186 0.355395 A 74 76 77 120.1368 0.355408 A 74 76 78 119.6344 0.436305 A 77 76 78 120.2274 0.355585 A 76 78 79 120.6145 0.355726 A 76 78 80 120.1461 0.437309 A 79 78 80 119.2262 0.356319 A 72 80 78 120.5975 0.436166 A 72 80 81 120.1898 0.355889 A 78 80 81 119.1864 0.357363 A 82 83 84 119.9979 0.354930 A 82 83 90 119.6293 0.355875 A 84 83 90 120.3555 0.435378 A 70 84 83 123.4529 0.428474 A 70 84 86 117.4284 0.428565 A 83 84 86 119.1076 0.434243 A 84 86 85 118.3405 0.354327 A 84 86 87 120.6210 0.436044 A 85 86 87 120.9808 0.355640 A 86 87 89 120.0050 0.436956 A 88 87 89 120.1154 0.355493 A 86 87 88 119.8641 0.356109 A 87 89 90 119.7370 0.436068 A 87 89 92 120.1757 0.355450 A 90 89 92 120.0818 0.355384 A 83 90 89 120.1632 0.436296 A 83 90 91 119.8077 0.355599 A 89 90 91 120.0285 0.355358 D 3 1 0 42 -79.5325 0.001662 D 13 1 0 70 -78.4273 0.001662 D 2 1 0 42 35.1861 0.001662 D 3 1 0 70 60.1155 0.001662 D 2 1 0 70 174.8341 0.001662 D 3 1 0 2 -114.7185 0.001662 D 13 1 0 2 106.7387 0.001662 D 13 1 0 42 141.9247 0.001662 D 2 1 0 41 -4.9690 0.001662 D 3 1 0 41 -119.6875 0.001662 D 13 1 0 41 101.7697 0.001662 D 93 2 0 42 84.8547 0.001654 D 4 2 0 70 106.6749 0.001654 D 93 2 0 1 -105.9867 0.001654 D 0 2 1 13 -109.6173 0.019021 D 4 2 1 0 -116.9666 0.019021 D 93 2 0 41 67.1309 0.001654 D 93 2 0 70 -114.5112 0.001654 D 4 2 1 3 -15.0251 0.019021 D 1 2 0 41 173.1176 0.001654 D 1 2 0 42 -169.1587 0.001654 D 4 2 0 42 -53.9592 0.001654 D 93 2 1 0 106.3891 0.019021 D 93 2 1 13 -3.2282 0.019021 D 93 2 1 3 -151.6694 0.019021 D 1 2 0 70 -8.5245 0.001654 D 0 2 1 3 101.9414 0.019021 D 4 2 1 13 133.4162 0.019021 D 4 2 0 41 -71.6830 0.001654 D 4 2 0 1 115.1995 0.001654 D 12 3 1 0 -132.6503 0.011265 D 6 3 1 13 -121.9129 0.011265 D 11 3 1 13 118.6277 0.011265 D 6 3 1 0 102.1413 0.011265 D 11 3 1 0 -17.3181 0.011265 D 11 3 1 2 -95.3468 0.011265 D 12 3 1 2 149.3210 0.011265 D 12 3 1 13 3.2955 0.011265 D 6 3 1 2 24.1125 0.011265 D 94 4 2 0 61.8593 0.012001 D 5 4 2 0 -57.0717 0.012001 D 94 4 2 93 -76.6117 0.012001 D 5 4 2 1 28.2950 0.012001 D 5 4 2 93 164.4573 0.012001 D 94 4 2 1 147.2260 0.012001 D 8 5 4 2 68.6931 0.011745 D 7 5 4 94 66.4681 0.011745 D 8 5 4 94 -50.4407 0.011745 D 7 5 4 2 -174.3981 0.011745 D 6 5 4 2 -51.3611 0.011745 D 6 5 4 94 -170.4950 0.011745 D 5 6 3 12 -172.4911 0.011773 D 5 6 3 11 73.5938 0.011773 D 5 6 3 1 -47.2695 0.011773 D 9 6 3 11 -164.0866 0.011773 D 9 6 3 1 75.0501 0.011773 D 9 6 3 12 -50.1714 0.011773 D 10 6 3 1 -168.5720 0.011773 D 3 6 5 4 62.3733 0.012188 D 9 6 5 7 61.5947 0.012188 D 10 6 3 12 66.2064 0.011773 D 10 6 5 4 -177.0690 0.012188 D 3 6 5 8 -57.6429 0.012188 D 3 6 5 7 -175.2868 0.012188 D 10 6 5 8 62.9148 0.012188 D 9 6 5 8 179.2387 0.012188 D 10 6 3 11 -47.7087 0.011773 D 9 6 5 4 -60.7451 0.012188 D 10 6 5 7 -54.7291 0.012188 D 15 13 1 2 -163.2278 0.013564 D 14 13 1 3 163.0415 0.013564 D 15 13 1 0 118.4061 0.013564 D 14 13 1 2 15.0965 0.013564 D 15 13 1 3 -15.2829 0.013564 D 14 13 1 0 -63.2696 0.013564 D 16 15 13 14 -106.2874 0.011145 D 16 15 13 1 72.1236 0.011145 D 20 15 13 14 67.8990 0.011145 D 20 15 13 1 -113.6900 0.011145 D 17 16 15 20 8.3926 0.025237 D 17 16 15 13 -177.4817 0.025237 D 21 16 15 20 -168.3451 0.025237 D 21 16 15 13 5.7806 0.025237 D 18 17 16 15 -1.0830 0.025178 D 18 17 16 21 175.6465 0.025178 D 22 17 16 15 178.7717 0.025178 D 22 17 16 21 -4.4988 0.025178 D 19 18 17 22 173.4337 0.024771 D 23 18 17 16 174.8532 0.024771 D 19 18 17 16 -6.7102 0.024771 D 23 18 17 22 -5.0029 0.024771 D 20 19 18 17 7.2637 0.025229 D 20 19 18 23 -174.3088 0.025229 D 24 19 18 17 -172.5836 0.025229 D 24 19 18 23 5.8439 0.025229 D 15 20 19 18 -0.0161 0.024963 D 25 20 19 24 0.7557 0.024963 D 25 20 15 16 171.2278 0.025631 D 25 20 19 18 -179.0942 0.024963 D 15 20 19 24 179.8338 0.024963 D 19 20 15 13 177.9807 0.025631 D 19 20 15 16 -7.8459 0.025631 D 25 20 15 13 -2.9456 0.025631 D 28 21 16 15 116.0115 0.012655 D 26 21 16 17 -179.1361 0.012655 D 27 21 16 15 -123.9697 0.012655 D 26 21 16 15 -2.4254 0.012655 D 27 21 16 17 59.3196 0.012655 D 28 21 16 17 -60.6992 0.012655 D 39 22 17 16 -103.2560 0.012585 D 38 22 17 18 -163.4847 0.012585 D 38 22 17 16 16.6600 0.012585 D 40 22 17 16 137.0986 0.012585 D 39 22 17 18 76.5993 0.012585 D 40 22 17 18 -43.0461 0.012585 D 36 23 18 19 33.2142 0.012547 D 35 23 18 19 153.0288 0.012547 D 37 23 18 17 91.4085 0.012547 D 35 23 18 17 -28.5428 0.012547 D 36 23 18 17 -148.3575 0.012547 D 37 23 18 19 -87.0198 0.012547 D 32 24 19 18 -98.9497 0.012624 D 34 24 19 18 22.0351 0.012624 D 32 24 19 20 81.2019 0.012624 D 33 24 19 20 -37.8751 0.012624 D 33 24 19 18 141.9733 0.012624 D 34 24 19 20 -157.8133 0.012624 D 29 25 20 15 139.3936 0.013205 D 29 25 20 19 -41.5364 0.013205 D 30 25 20 15 17.6706 0.013205 D 30 25 20 19 -163.2594 0.013205 D 31 25 20 15 -100.8808 0.013205 D 31 25 20 19 78.1891 0.013205 D 45 42 0 70 -65.7219 0.001648 D 44 42 0 70 58.0203 0.001648 D 43 42 0 70 172.5451 0.001648 D 43 42 0 41 -5.9422 0.001648 D 43 42 0 1 -46.2220 0.001648 D 45 42 0 41 115.7908 0.001648 D 45 42 0 1 75.5110 0.001648 D 45 42 0 2 103.0458 0.001648 D 44 42 0 41 -120.4670 0.001648 D 43 42 0 2 -18.6872 0.001648 D 44 42 0 1 -160.7468 0.001648 D 44 42 0 2 -133.2120 0.001648 D 46 45 42 0 -167.9226 0.014038 D 47 45 42 43 71.1115 0.014038 D 46 45 42 44 66.6841 0.014038 D 51 45 42 0 75.7374 0.014038 D 47 45 42 44 -174.2608 0.014038 D 46 45 42 43 -47.9437 0.014038 D 51 45 42 43 -164.2837 0.014038 D 47 45 42 0 -48.8674 0.014038 D 51 45 42 44 -49.6559 0.014038 D 48 47 45 46 62.1530 0.012207 D 48 47 45 51 -179.4482 0.012207 D 48 47 45 42 -56.5542 0.012207 D 49 47 45 42 62.5562 0.012207 D 49 47 45 46 -178.7366 0.012207 D 49 47 45 51 -60.3379 0.012207 D 50 47 45 51 60.4560 0.012207 D 50 47 45 42 -176.6500 0.012207 D 50 47 45 46 -57.9427 0.012207 D 54 51 45 46 -56.9635 0.014942 D 54 51 45 47 -176.2731 0.014942 D 54 51 45 42 59.9940 0.014942 D 62 51 45 42 -31.8865 0.014942 D 62 51 45 46 -148.8441 0.014942 D 62 51 45 47 91.8464 0.014942 D 52 51 45 47 -87.5596 0.014942 D 52 51 45 42 148.7075 0.014942 D 52 51 45 46 31.7499 0.014942 D 53 52 51 45 -2.6635 0.024440 D 53 52 51 54 118.1555 0.024440 D 53 52 51 62 177.8320 0.024440 D 54 52 51 45 -120.8189 0.024440 D 54 52 51 62 59.6766 0.024440 D 64 52 51 45 -179.8421 0.024440 D 64 52 51 54 -59.0232 0.024440 D 64 52 51 62 0.6534 0.024440 D 55 54 51 62 92.0088 0.003883 D 68 54 52 53 54.2738 0.003872 D 59 54 52 64 -105.1998 0.003872 D 55 54 51 52 -148.8531 0.003883 D 52 54 51 45 118.3843 0.003883 D 57 54 51 52 -105.0684 0.003883 D 59 54 51 52 -63.7858 0.003883 D 59 54 51 62 177.0760 0.003883 D 61 54 51 45 -160.1668 0.003883 D 52 54 51 62 -119.1382 0.003883 D 67 54 52 64 -44.6875 0.003872 D 57 54 51 45 13.3159 0.003883 D 57 54 52 64 -147.8242 0.003872 D 61 54 51 62 -37.6893 0.003883 D 62 54 51 45 -122.4775 0.003883 D 57 54 51 62 135.7934 0.003883 D 55 54 52 51 60.6785 0.003872 D 51 54 52 53 -119.6081 0.003872 D 64 54 51 52 37.5212 0.003883 D 67 54 51 45 -67.9637 0.003883 D 67 54 51 52 173.6520 0.003883 D 67 54 51 62 54.5138 0.003883 D 68 54 51 45 93.2352 0.003883 D 68 54 51 62 -144.2873 0.003883 D 64 54 51 45 155.9055 0.003883 D 51 54 52 64 119.7977 0.003872 D 64 54 51 62 -81.6170 0.003883 D 68 54 51 52 -25.1491 0.003883 D 62 54 52 53 -157.6942 0.003872 D 55 54 52 64 -179.5238 0.003872 D 57 54 52 51 92.3782 0.003872 D 55 54 52 53 -58.9296 0.003872 D 62 54 51 52 119.1382 0.003883 D 55 54 51 45 -30.4688 0.003883 D 61 54 52 51 -82.2265 0.003872 D 61 54 51 52 81.4489 0.003883 D 57 54 52 53 -27.2300 0.003872 D 64 54 52 51 -119.7977 0.003872 D 59 54 52 51 135.0026 0.003872 D 64 54 52 53 120.5942 0.003872 D 61 54 52 64 37.5711 0.003872 D 62 54 52 51 -38.0861 0.003872 D 62 54 52 64 81.7116 0.003872 D 68 54 52 51 173.8820 0.003872 D 68 54 52 64 -66.3204 0.003872 D 67 54 52 53 75.9067 0.003872 D 59 54 52 53 15.3944 0.003872 D 59 54 51 45 54.5985 0.003883 D 61 54 52 53 158.1653 0.003872 D 67 54 52 51 -164.4852 0.003872 D 67 55 54 52 167.0427 0.003457 D 57 55 54 68 -81.9801 0.003457 D 56 55 54 57 -121.1062 0.003457 D 56 55 54 68 156.9137 0.003457 D 56 55 54 59 -158.8934 0.003457 D 56 55 54 62 12.2151 0.003457 D 56 55 54 64 107.9551 0.003457 D 56 55 54 67 119.0249 0.003457 D 56 55 54 61 54.6403 0.003457 D 57 55 54 52 47.1738 0.003457 D 57 55 54 59 -37.7872 0.003457 D 57 55 54 51 87.8818 0.003457 D 56 55 54 51 -33.2244 0.003457 D 57 55 54 67 -119.8689 0.003457 D 67 55 54 51 -152.2493 0.003457 D 57 55 54 62 133.3213 0.003457 D 56 55 54 52 -73.9324 0.003457 D 57 55 54 61 175.7465 0.003457 D 57 55 54 64 -130.9387 0.003457 D 67 55 54 57 119.8689 0.003457 D 67 55 54 59 82.0817 0.003457 D 67 55 54 61 -64.3845 0.003457 D 67 55 54 62 -106.8098 0.003457 D 67 55 54 64 -11.0697 0.003457 D 67 55 54 68 37.8889 0.003457 D 55 57 54 51 -110.6535 0.003529 D 55 57 54 52 -155.0675 0.003529 D 55 57 54 59 119.3093 0.003529 D 55 57 54 61 -29.7857 0.003529 D 55 57 54 62 -70.5431 0.003529 D 55 57 54 64 167.4061 0.003529 D 55 57 54 67 37.3825 0.003529 D 54 57 55 56 121.0931 0.024861 D 58 57 54 51 10.2677 0.003529 D 58 57 54 52 -34.1463 0.003529 D 59 57 54 62 170.1476 0.003529 D 58 57 54 59 -119.7695 0.003529 D 58 57 54 61 91.1355 0.003529 D 58 57 54 62 50.3781 0.003529 D 58 57 54 64 -71.6727 0.003529 D 58 57 54 67 158.3037 0.003529 D 58 57 54 68 -157.7280 0.003529 D 59 57 54 51 130.0372 0.003529 D 59 57 54 52 85.6232 0.003529 D 59 57 54 55 -119.3093 0.003529 D 58 57 54 55 120.9212 0.003529 D 59 57 54 61 -149.0950 0.003529 D 59 57 54 64 48.0968 0.003529 D 59 57 54 67 -81.9267 0.003529 D 55 57 54 68 81.3508 0.003529 D 59 57 54 68 -37.9585 0.003529 D 54 57 55 67 -58.6974 0.024861 D 58 57 55 54 -120.2601 0.024861 D 58 57 55 56 0.8330 0.024861 D 58 57 55 67 -178.9575 0.024861 D 59 57 55 54 58.9050 0.024861 D 59 57 55 56 179.9981 0.024861 D 59 57 55 67 0.2077 0.024861 D 68 59 57 58 179.2538 0.024791 D 57 59 54 52 -109.6222 0.003691 D 57 59 54 55 37.6343 0.003691 D 57 59 54 62 -58.1872 0.003691 D 57 59 54 61 174.5599 0.003691 D 57 59 54 64 -152.6227 0.003691 D 57 59 54 67 81.4756 0.003691 D 68 59 54 67 -37.6013 0.003691 D 60 59 54 51 48.8471 0.003691 D 60 59 54 52 10.9498 0.003691 D 68 59 54 57 -119.0769 0.003691 D 60 59 54 57 120.5720 0.003691 D 60 59 54 61 -64.8681 0.003691 D 60 59 54 62 62.3848 0.003691 D 60 59 54 64 -32.0507 0.003691 D 60 59 54 67 -157.9524 0.003691 D 60 59 54 68 -120.3512 0.003691 D 68 59 54 51 169.1983 0.003691 D 68 59 54 52 131.3010 0.003691 D 60 59 54 55 158.2063 0.003691 D 68 59 54 55 -81.4426 0.003691 D 68 59 54 61 55.4831 0.003691 D 68 59 54 62 -177.2641 0.003691 D 57 59 54 68 119.0769 0.003691 D 68 59 54 64 88.3004 0.003691 D 54 59 57 55 -59.3211 0.024791 D 54 59 57 58 119.8504 0.024791 D 60 59 57 55 -177.8787 0.024791 D 60 59 57 54 -118.5576 0.024791 D 60 59 57 58 1.2928 0.024791 D 68 59 57 54 59.4034 0.024791 D 57 59 54 51 -71.7249 0.003691 D 68 59 57 55 0.0823 0.024791 D 62 61 54 51 37.8912 0.003843 D 64 61 54 67 129.8913 0.003843 D 62 61 54 55 -71.9084 0.003843 D 62 61 54 57 -45.2159 0.003843 D 64 61 54 55 168.3067 0.003843 D 62 61 54 64 119.7849 0.003843 D 62 61 54 67 -110.3237 0.003843 D 63 61 54 67 9.5381 0.003843 D 63 61 54 51 157.7531 0.003843 D 63 61 54 52 -157.9934 0.003843 D 63 61 54 55 47.9535 0.003843 D 63 61 54 57 74.6459 0.003843 D 63 61 54 59 -70.1730 0.003843 D 63 61 54 62 119.8619 0.003843 D 62 61 54 68 -153.9689 0.003843 D 63 61 54 64 -120.3532 0.003843 D 63 61 54 68 -34.1071 0.003843 D 64 61 54 51 -81.8937 0.003843 D 62 61 54 59 169.9651 0.003843 D 64 61 54 52 -37.6402 0.003843 D 64 61 54 57 -165.0009 0.003843 D 64 61 54 59 50.1802 0.003843 D 62 61 54 52 82.1447 0.003843 D 64 61 54 62 -119.7849 0.003843 D 64 61 54 68 86.2461 0.003843 D 54 62 51 45 121.2633 0.022495 D 54 62 51 52 -59.2510 0.022495 D 70 62 61 54 126.9943 0.023693 D 61 62 51 52 -1.1889 0.022495 D 61 62 51 54 58.0622 0.022495 D 70 62 51 45 -5.5826 0.022495 D 70 62 51 52 173.9030 0.022495 D 70 62 51 54 -126.8459 0.022495 D 51 62 54 52 37.9852 0.003552 D 70 62 54 64 -158.0798 0.003552 D 51 62 54 57 -66.5960 0.003552 D 51 62 54 59 -15.5961 0.003552 D 70 62 54 55 11.7602 0.003552 D 51 62 54 64 82.0316 0.003552 D 51 62 54 67 -152.7849 0.003552 D 51 62 54 68 167.7245 0.003552 D 61 62 54 51 -119.5353 0.003552 D 61 62 54 52 -81.5501 0.003552 D 61 62 54 55 132.3364 0.003552 D 61 62 54 57 173.8688 0.003552 D 61 62 54 59 -135.1314 0.003552 D 61 62 54 64 -37.5037 0.003552 D 61 62 54 67 87.6798 0.003552 D 61 62 54 68 48.1893 0.003552 D 70 62 54 51 119.8886 0.003552 D 51 62 54 61 119.5353 0.003552 D 70 62 54 52 157.8738 0.003552 D 70 62 54 57 53.2926 0.003552 D 70 62 54 59 104.2925 0.003552 D 51 62 54 55 -108.1284 0.003552 D 70 62 54 61 -120.5761 0.003552 D 70 62 54 67 -32.8963 0.003552 D 70 62 54 68 -72.3868 0.003552 D 51 62 61 54 -57.9387 0.023693 D 51 62 61 63 -178.1248 0.023693 D 51 62 61 64 1.2859 0.023693 D 54 62 61 63 -120.1861 0.023693 D 61 62 51 45 179.3255 0.022495 D 54 62 61 64 59.2246 0.023693 D 70 62 61 63 6.8082 0.023693 D 70 62 61 64 -173.7811 0.023693 D 54 64 52 51 58.7827 0.025106 D 54 64 52 53 -118.3735 0.025106 D 61 64 52 51 0.1433 0.025106 D 54 64 61 63 119.9385 0.025496 D 61 64 52 54 -58.6393 0.025106 D 65 64 52 51 176.9140 0.025106 D 52 64 61 54 58.5754 0.025496 D 65 64 52 54 118.1313 0.025106 D 52 64 54 51 -37.6877 0.003750 D 65 64 54 61 120.2479 0.003750 D 52 64 54 57 57.5257 0.003750 D 52 64 54 59 89.1098 0.003750 D 52 64 54 61 -119.6943 0.003750 D 52 64 54 62 -82.0564 0.003750 D 52 64 54 67 169.1023 0.003750 D 52 64 54 68 131.8762 0.003750 D 61 64 54 51 82.0066 0.003750 D 61 64 54 52 119.6943 0.003750 D 61 64 54 55 -61.8082 0.003750 D 61 64 54 57 177.2199 0.003750 D 61 64 54 59 -151.1960 0.003750 D 61 64 54 62 37.6379 0.003750 D 61 64 54 67 -71.2034 0.003750 D 61 64 54 68 -108.4295 0.003750 D 65 64 54 51 -157.7455 0.003750 D 65 64 54 52 -120.0578 0.003750 D 65 64 54 55 58.4397 0.003750 D 65 64 54 57 -62.5321 0.003750 D 52 64 54 55 178.4975 0.003750 D 65 64 54 59 -30.9480 0.003750 D 65 64 54 62 157.8858 0.003750 D 65 64 54 67 49.0445 0.003750 D 65 64 52 53 -0.2422 0.025106 D 65 64 54 68 11.8184 0.003750 D 52 64 61 62 -0.8923 0.025496 D 52 64 61 63 178.5140 0.025496 D 61 64 52 53 -177.0128 0.025106 D 54 64 61 62 -59.4678 0.025496 D 65 64 61 54 -118.1908 0.025496 D 65 64 61 62 -177.6585 0.025496 D 65 64 61 63 1.7478 0.025496 D 55 67 54 51 55.3531 0.003562 D 55 67 54 52 -145.3498 0.003562 D 55 67 54 57 -37.3577 0.003562 D 55 67 54 59 -81.3372 0.003562 D 66 67 55 56 -2.0899 0.024825 D 55 67 54 62 92.6389 0.003562 D 55 67 54 64 177.6222 0.003562 D 68 67 54 64 -63.2997 0.003562 D 66 67 54 51 -64.7249 0.003562 D 66 67 54 52 94.5722 0.003562 D 68 67 54 57 81.7204 0.003562 D 66 67 54 57 -157.4357 0.003562 D 66 67 54 59 158.5848 0.003562 D 66 67 54 61 16.5485 0.003562 D 66 67 54 62 -27.4390 0.003562 D 66 67 54 64 57.5442 0.003562 D 66 67 54 68 120.8439 0.003562 D 68 67 54 51 174.4312 0.003562 D 68 67 54 52 -26.2717 0.003562 D 66 67 54 55 -120.0780 0.003562 D 68 67 54 55 119.0781 0.003562 D 68 67 54 59 37.7409 0.003562 D 68 67 54 61 -104.2954 0.003562 D 55 67 54 68 -119.0781 0.003562 D 68 67 54 62 -148.2830 0.003562 D 54 67 55 56 -121.0378 0.024825 D 54 67 55 57 58.7569 0.024825 D 55 67 54 61 136.6265 0.003562 D 66 67 55 54 118.9479 0.024825 D 66 67 55 57 177.7048 0.024825 D 68 67 55 54 -59.1748 0.024825 D 68 67 55 56 179.7874 0.024825 D 68 67 55 57 -0.4179 0.024825 D 59 68 54 51 -46.2794 0.003669 D 69 68 67 55 177.8803 0.025043 D 59 68 54 55 81.6930 0.003669 D 59 68 54 57 37.8453 0.003669 D 59 68 67 54 -59.0729 0.025043 D 59 68 54 62 179.2711 0.003669 D 59 68 54 64 -105.7485 0.003669 D 59 68 54 67 119.4810 0.003669 D 67 68 54 51 -165.7604 0.003669 D 67 68 54 52 173.3211 0.003669 D 67 68 54 55 -37.7880 0.003669 D 67 68 59 54 59.3163 0.024602 D 67 68 54 59 -119.4810 0.003669 D 67 68 54 61 92.0848 0.003669 D 69 68 54 64 14.2960 0.003669 D 67 68 54 64 134.7705 0.003669 D 69 68 54 51 73.7650 0.003669 D 69 68 54 52 52.8465 0.003669 D 69 68 54 55 -158.2626 0.003669 D 69 68 54 57 157.8897 0.003669 D 69 68 54 59 120.0445 0.003669 D 69 68 54 61 -28.3898 0.003669 D 67 68 54 62 59.7901 0.003669 D 69 68 54 62 -60.6844 0.003669 D 69 68 54 67 -120.4746 0.003669 D 54 68 59 57 -59.6576 0.024602 D 67 68 54 57 -81.6357 0.003669 D 54 68 59 60 118.3031 0.024602 D 67 68 59 57 -0.3413 0.024602 D 67 68 59 60 177.6194 0.024602 D 69 68 59 54 -118.1011 0.024602 D 69 68 59 57 -177.7587 0.024602 D 69 68 59 60 0.2020 0.024602 D 54 68 67 55 59.5414 0.025043 D 59 68 54 61 -148.4343 0.003669 D 54 68 67 66 -118.5595 0.025043 D 59 68 67 55 0.4685 0.025043 D 59 68 67 66 -177.6324 0.025043 D 59 68 54 52 -67.1979 0.003669 D 69 68 67 54 118.3390 0.025043 D 69 68 67 66 -0.2205 0.025043 D 62 70 0 1 -147.4174 0.001758 D 62 70 0 2 -141.8505 0.001758 D 62 70 0 41 31.4781 0.001758 D 62 70 0 42 22.9853 0.001758 D 72 70 0 1 -32.2746 0.001758 D 84 70 62 51 132.0543 0.004099 D 72 70 0 41 146.6208 0.001758 D 72 70 0 42 138.1280 0.001758 D 84 70 0 1 93.8513 0.001758 D 84 70 0 2 99.4182 0.001758 D 84 70 0 41 -87.2533 0.001758 D 84 70 0 42 -95.7461 0.001758 D 0 70 62 51 2.4643 0.004099 D 0 70 62 54 -90.1183 0.004099 D 0 70 62 61 176.6261 0.004099 D 72 70 62 51 -121.6807 0.004099 D 72 70 62 54 145.7367 0.004099 D 72 70 0 2 -26.7078 0.001758 D 72 70 62 61 52.4811 0.004099 D 84 70 62 54 39.4718 0.004099 D 84 70 62 61 -53.7839 0.004099 D 73 72 70 0 -83.7972 0.003827 D 73 72 70 62 37.7562 0.003827 D 73 72 70 84 141.9890 0.003827 D 80 72 70 0 86.9657 0.003827 D 80 72 70 62 -151.4810 0.003827 D 80 72 70 84 -47.2482 0.003827 D 71 73 72 70 -8.3196 0.026274 D 71 73 72 80 -179.1840 0.026274 D 74 73 72 70 171.0225 0.026274 D 74 73 72 80 0.1581 0.026274 D 75 74 73 71 -0.6529 0.027701 D 75 74 73 72 -179.9962 0.027701 D 76 74 73 71 178.8388 0.027701 D 76 74 73 72 -0.5045 0.027701 D 77 76 74 73 -179.1587 0.027334 D 77 76 74 75 0.3306 0.027334 D 78 76 74 73 0.4213 0.027334 D 78 76 74 75 179.9106 0.027334 D 79 78 76 74 -178.6639 0.027505 D 79 78 76 77 0.9156 0.027505 D 80 78 76 74 0.0051 0.027505 D 80 78 76 77 179.5847 0.027505 D 78 80 72 70 -170.6016 0.026669 D 78 80 72 73 0.2695 0.026669 D 81 80 72 70 7.5186 0.026669 D 81 80 72 73 178.3897 0.026669 D 72 80 78 76 -0.3523 0.028086 D 72 80 78 79 178.3352 0.028086 D 81 80 78 76 -178.4912 0.028086 D 81 80 78 79 0.1964 0.028086 D 83 84 70 0 -162.4192 0.003689 D 83 84 70 62 73.3008 0.003689 D 83 84 70 72 -30.6983 0.003689 D 86 84 70 0 18.8057 0.003689 D 86 84 70 62 -105.4742 0.003689 D 86 84 70 72 150.5266 0.003689 D 70 84 83 82 3.3706 0.026630 D 70 84 83 90 -178.1454 0.026630 D 86 84 83 82 -177.8738 0.026630 D 86 84 83 90 0.6102 0.026630 D 85 86 84 70 -5.0996 0.026697 D 85 86 84 83 176.0701 0.026697 D 87 86 84 70 177.6360 0.026697 D 87 86 84 83 -1.1943 0.026697 D 88 87 86 84 179.4533 0.027964 D 88 87 86 85 2.2617 0.027964 D 89 87 86 84 0.8841 0.027964 D 89 87 86 85 -176.3075 0.027964 D 90 89 87 86 0.0213 0.027363 D 90 89 87 88 -178.5442 0.027363 D 92 89 87 86 179.1674 0.027363 D 92 89 87 88 0.6018 0.027363 D 89 90 83 82 178.7710 0.027532 D 89 90 83 84 0.2814 0.027532 D 91 90 83 82 -0.9601 0.027532 D 91 90 83 84 -179.4497 0.027532 D 83 90 89 87 -0.6005 0.027299 D 83 90 89 92 -179.7474 0.027299 D 91 90 89 87 179.1300 0.027299 D 91 90 89 92 -0.0168 0.027299 D 101 98 95 4 174.0000 0.011941 Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8861.1083259211 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.252e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8863.6557540482 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.250e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.161 sec Total time needed 0.345 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8857.6321591875 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.249e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8862.1090727577 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.249e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.342 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8857.9498459175 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.248e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.340 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8860.9258605441 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.249e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8859.1465141371 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.249e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8861.2528877780 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.251e-06 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.345 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8862.2025947579 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.250e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.340 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8864.6076225259 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.252e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8867.6181248172 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.252e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8869.8950772521 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.253e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.159 sec Total time needed 0.344 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8874.5021596656 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.253e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8874.4339908849 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.254e-06 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.342 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8879.5798288586 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.251e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8882.1071260327 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.248e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 0.342 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8887.2728419388 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.246e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8886.5587387167 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.246e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8891.9002406755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.244e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8887.2974461013 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.246e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.160 sec Total time needed 0.344 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8891.4270545006 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.246e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.342 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8886.1904499610 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.250e-06 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.346 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8888.0979897221 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.250e-06 Time for diagonalization 0.176 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8883.5240779957 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.253e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.160 sec Total time needed 0.342 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8882.8947045971 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.252e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8882.3778373473 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.251e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8879.6176230704 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.250e-06 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.343 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8882.9868629483 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.247e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 0.343 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8877.9673803629 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.248e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8882.6903438357 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.244e-06 Time for diagonalization 0.178 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.345 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8875.4927641991 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.246e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.158 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8880.3198043145 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.244e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8871.8263037597 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.247e-06 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8878.5170345103 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.251e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.156 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8870.1630219244 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.253e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.342 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8893.3494318563 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.255e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.157 sec Total time needed 0.340 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8886.3645816625 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.259e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.335 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8889.0941009065 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.255e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8884.4009454209 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.260e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.334 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8887.1746710094 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.257e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.337 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8885.0935807844 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.260e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.152 sec Total time needed 0.337 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8887.8489830711 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.257e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.339 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8888.7124371339 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.260e-06 Time for diagonalization 0.177 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.154 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8888.7255690036 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.257e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.338 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8892.6715295852 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.260e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8888.2544807575 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.258e-06 Time for diagonalization 0.175 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.341 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8895.0112290119 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.261e-06 Time for diagonalization 0.174 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.151 sec Total time needed 0.334 sec Method DFT(GTOs) Exchange B973C Correlation B973C PostSCFGGA off Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 2011 IntName bu_re_s_rotate_scan1 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8889.4209099849 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 15 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 512 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.258e-06 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.337 sec 77 6 6 6 6 6 6 1 1 1 1 1 1 6 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 6 1 6 1 1 1 6 6 1 26 6 1 6 1 6 1 6 6 1 6 1 1 6 6 1 15 1 6 6 6 1 6 1 6 1 6 1 1 6 6 1 6 6 1 6 6 1 1 1 1 6 1 1 6 1 1 6 1 1 6 1 1 1 861.5340610000007 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0 1 b97-3c Opt TightSCF defgrid2 SCF MaxIter 512 DIISMaxEq 15 cpcm epsilon 12.47 refrac 1.3878 geom Scan geom maxcore 3200 861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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861.5340610000007 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C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.566899 -0.152485 -0.170749 -0.270895 -0.196348 -0.288122 -0.286831 0.155171 0.161166 0.151684 0.151901 0.175986 0.172345 0.246532 -0.617309 -0.039595 -0.069895 -0.080392 -0.074888 -0.082604 -0.061448 -0.412114 -0.415187 -0.418697 -0.414980 -0.405706 0.172346 0.169393 0.170196 0.169172 0.184130 0.170039 0.168511 0.169607 0.166270 0.168121 0.167194 0.171025 0.167728 0.169881 0.167553 0.117523 -0.364725 0.304889 0.293304 -0.105173 0.169663 -0.417323 0.162329 0.173499 0.163410 -0.073656 -0.143980 0.182675 -0.061763 -0.175425 0.179744 -0.168358 0.178436 -0.157629 0.178666 -0.153896 -0.265475 0.181309 -0.146594 0.180499 0.184004 -0.160374 -0.156783 0.178838 1.041898 0.180891 -0.267852 -0.169784 -0.170420 0.173322 -0.167095 0.173004 -0.164947 0.176580 -0.160480 0.186167 0.177782 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H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.567249 -0.152598 -0.169861 -0.270794 -0.196187 -0.287432 -0.288406 0.153577 0.162804 0.150605 0.152331 0.175995 0.172399 0.246571 -0.617399 -0.039628 -0.069934 -0.080370 -0.074835 -0.082562 -0.061454 -0.412318 -0.415158 -0.418701 -0.414931 -0.405720 0.173226 0.169456 0.170211 0.169191 0.184126 0.170036 0.168503 0.169579 0.166281 0.168086 0.167206 0.171028 0.167718 0.169879 0.167524 0.117893 -0.364645 0.304885 0.293286 -0.105079 0.169670 -0.417215 0.162331 0.173470 0.163400 -0.073646 -0.143984 0.182666 -0.061775 -0.175456 0.179713 -0.168291 0.178414 -0.157670 0.178668 -0.153936 -0.265470 0.181311 -0.146595 0.180490 0.183995 -0.160330 -0.156805 0.178847 1.041693 0.180909 -0.267972 -0.169864 -0.170390 0.173321 -0.167129 0.173011 -0.164944 0.176611 -0.160597 0.186173 0.177764 -0.170359 -0.269512 0.179111 -0.174817 -0.169047 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H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.566722 -0.152160 -0.169192 -0.270686 -0.203662 -0.291244 -0.286086 0.154978 0.162330 0.151718 0.151910 0.176011 0.172232 0.246564 -0.617455 -0.039672 -0.069912 -0.080387 -0.074742 -0.082621 -0.061470 -0.412000 -0.415152 -0.418673 -0.414981 -0.405664 0.172093 0.169409 0.170198 0.169172 0.184186 0.170027 0.168511 0.169623 0.166238 0.168108 0.167173 0.171010 0.167679 0.169888 0.167516 0.117387 -0.364745 0.304854 0.293320 -0.105283 0.169654 -0.417184 0.162285 0.173478 0.163350 -0.073641 -0.143948 0.182672 -0.061749 -0.175414 0.179678 -0.168394 0.178447 -0.157618 0.178670 -0.154071 -0.265444 0.181319 -0.146545 0.180510 0.184056 -0.160410 -0.156797 0.178824 1.041951 0.180894 -0.267939 -0.169745 -0.170405 0.173326 -0.167226 0.173021 -0.164930 0.176612 -0.160618 0.186118 0.177795 -0.170414 -0.269580 0.178945 -0.174813 -0.169019 0.174186 -0.166399 -0.173174 0.173820 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99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.566424 -0.151767 -0.170245 -0.270669 -0.202647 -0.290015 -0.286845 0.153805 0.162094 0.151357 0.151876 0.175959 0.172214 0.246619 -0.617455 -0.039672 -0.069923 -0.080395 -0.074743 -0.082626 -0.061488 -0.412191 -0.415155 -0.418677 -0.414975 -0.405665 0.172916 0.169379 0.170148 0.169175 0.184179 0.170021 0.168504 0.169616 0.166240 0.168100 0.167172 0.171007 0.167678 0.169883 0.167510 0.117751 -0.364709 0.304870 0.293331 -0.105258 0.169660 -0.417198 0.162293 0.173468 0.163351 -0.073636 -0.143942 0.182677 -0.061749 -0.175411 0.179676 -0.168382 0.178446 -0.157617 0.178674 -0.154053 -0.265456 0.181327 -0.146539 0.180514 0.184054 -0.160391 -0.156792 0.178830 1.042008 0.180910 -0.267950 -0.169730 -0.170381 0.173334 -0.167189 0.173030 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C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.567189 -0.151997 -0.170188 -0.270846 -0.196385 -0.286094 -0.289263 0.154720 0.162756 0.149676 0.152429 0.176075 0.172325 0.246649 -0.617636 -0.039663 -0.069954 -0.080408 -0.074757 -0.082607 -0.061472 -0.412277 -0.415159 -0.418690 -0.414960 -0.405673 0.174121 0.169357 0.170147 0.169186 0.184162 0.170015 0.168504 0.169607 0.166246 0.168095 0.167182 0.171009 0.167692 0.169880 0.167511 0.117706 -0.364719 0.304859 0.293308 -0.105192 0.169650 -0.417154 0.162296 0.173482 0.163353 -0.073644 -0.143962 0.182665 -0.061751 -0.175430 0.179678 -0.168364 0.178431 -0.157648 0.178667 -0.154033 -0.265453 0.181320 -0.146575 0.180497 0.184045 -0.160400 -0.156819 0.178829 1.041653 0.180901 -0.267966 -0.169836 -0.170395 0.173317 -0.167257 0.173013 -0.164941 0.176609 -0.160646 0.186133 0.177781 -0.170393 -0.269575 0.179019 -0.174800 -0.169048 0.174183 -0.166427 -0.173192 0.173810 0.173638 0.199133 0.160593 -0.291387 0.159146 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C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.567294 -0.151947 -0.170215 -0.270914 -0.196993 -0.287234 -0.289263 0.156543 0.162653 0.149435 0.152423 0.176063 0.172298 0.246635 -0.617681 -0.039663 -0.069959 -0.080415 -0.074753 -0.082609 -0.061469 -0.412180 -0.415159 -0.418689 -0.414959 -0.405666 0.174407 0.169333 0.170133 0.169185 0.184162 0.170015 0.168504 0.169608 0.166244 0.168096 0.167182 0.171008 0.167692 0.169881 0.167512 0.117505 -0.364729 0.304856 0.293304 -0.105196 0.169648 -0.417161 0.162284 0.173494 0.163351 -0.073649 -0.143962 0.182664 -0.061752 -0.175429 0.179676 -0.168366 0.178431 -0.157649 0.178666 -0.154036 -0.265452 0.181320 -0.146578 0.180495 0.184049 -0.160409 -0.156822 0.178828 1.041601 0.180895 -0.267964 -0.169841 -0.170400 0.173314 -0.167273 0.173011 -0.164944 0.176607 -0.160656 0.186130 0.177782 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.567268 -0.151977 -0.170302 -0.270991 -0.197406 -0.287928 -0.289102 0.156789 0.162398 0.149445 0.152423 0.176041 0.172323 0.246586 -0.617741 -0.039658 -0.069975 -0.080409 -0.074748 -0.082595 -0.061464 -0.411947 -0.415156 -0.418690 -0.414953 -0.405662 0.174623 0.169311 0.170134 0.169189 0.184157 0.170019 0.168505 0.169606 0.166248 0.168095 0.167188 0.171012 0.167694 0.169885 0.167517 0.117270 -0.364715 0.304860 0.293302 -0.105179 0.169652 -0.417179 0.162277 0.173495 0.163351 -0.073648 -0.143962 0.182664 -0.061756 -0.175429 0.179676 -0.168352 0.178429 -0.157653 0.178666 -0.154026 -0.265455 0.181322 -0.146582 0.180495 0.184047 -0.160407 -0.156822 0.178831 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H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.566503 -0.152917 -0.174702 -0.270925 -0.196376 -0.285439 -0.288195 0.152347 0.160083 0.151155 0.151981 0.175910 0.172552 0.246193 -0.617795 -0.039665 -0.069887 -0.080331 -0.074744 -0.082510 -0.061399 -0.411797 -0.415153 -0.418680 -0.414889 -0.405607 0.173606 0.169329 0.170168 0.169195 0.184053 0.170074 0.168494 0.169565 0.166301 0.168067 0.167238 0.171043 0.167724 0.169879 0.167542 0.117332 -0.364543 0.304947 0.293277 -0.105066 0.169725 -0.417327 0.162314 0.173471 0.163432 -0.073643 -0.143928 0.182687 -0.061789 -0.175467 0.179693 -0.168178 0.178409 -0.157673 0.178677 -0.153882 -0.265515 0.181352 -0.146552 0.180504 0.184001 -0.160339 -0.156767 0.178876 1.041839 0.180952 -0.267959 -0.169735 -0.170304 0.173349 -0.167004 0.173034 -0.164893 0.176654 -0.160622 0.186220 0.177816 -0.170266 -0.269460 0.179156 -0.174775 -0.169038 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H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.567618 -0.151907 -0.169782 -0.271043 -0.197345 -0.286539 -0.288800 0.153082 0.162273 0.150986 0.151920 0.176001 0.172526 0.246923 -0.617907 -0.039706 -0.069811 -0.080151 -0.074779 -0.082558 -0.061305 -0.411868 -0.415228 -0.418541 -0.414906 -0.405456 0.172594 0.169483 0.170182 0.169129 0.184140 0.170003 0.168463 0.169535 0.166275 0.167995 0.167212 0.170995 0.167633 0.169835 0.167628 0.118068 -0.364823 0.304883 0.293138 -0.105362 0.169678 -0.417342 0.162264 0.173501 0.163464 -0.073739 -0.143843 0.182627 -0.061839 -0.175410 0.179662 -0.168223 0.178381 -0.157703 0.178636 -0.153950 -0.265407 0.181357 -0.146600 0.180478 0.184040 -0.160283 -0.156883 0.178852 1.041927 0.180948 -0.267816 -0.169795 -0.170374 0.173292 -0.167142 0.172976 -0.164864 0.176581 -0.160770 0.186285 0.177827 -0.170278 -0.269231 0.179100 -0.175121 -0.169070 0.174155 -0.166497 -0.173294 0.173795 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99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.567478 -0.151802 -0.169153 -0.271078 -0.196886 -0.286341 -0.288923 0.153097 0.162146 0.150968 0.151925 0.175990 0.172503 0.246961 -0.618153 -0.039668 -0.069813 -0.080149 -0.074753 -0.082570 -0.061285 -0.411914 -0.415237 -0.418533 -0.414926 -0.405465 0.172664 0.169475 0.170175 0.169128 0.184176 0.169989 0.168463 0.169541 0.166271 0.167997 0.167202 0.170991 0.167630 0.169833 0.167633 0.118288 -0.364862 0.304889 0.293150 -0.105384 0.169680 -0.417307 0.162261 0.173486 0.163456 -0.073729 -0.143834 0.182624 -0.061835 -0.175388 0.179668 -0.168227 0.178378 -0.157706 0.178633 -0.153953 -0.265398 0.181351 -0.146603 0.180478 0.184054 -0.160304 -0.156887 0.178847 1.041992 0.180952 -0.267816 -0.169798 -0.170374 0.173294 -0.167134 0.172978 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C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.546208 0.115322 -0.600875 -0.119795 -0.057910 -0.189145 -0.414555 0.175808 0.135389 0.178946 0.171529 0.159517 0.185707 -0.227531 -0.413260 0.477723 -0.073722 0.302007 0.113723 0.260550 -0.127746 -0.759987 -0.793243 -0.751476 -0.781257 -0.604592 0.242942 0.208073 0.204679 0.180301 0.210323 0.194181 0.204416 0.207655 0.210164 0.206091 0.205111 0.208658 0.218651 0.203957 0.201361 0.085193 -0.813761 0.408853 0.347161 -0.014608 0.205768 -0.512609 0.183676 0.195312 0.177653 0.145031 -0.163421 0.209345 -0.282733 -0.219384 0.230931 -0.138855 0.213814 -0.193649 0.204223 -0.091220 -0.293048 0.209133 -0.175211 0.204938 0.170107 -0.142888 -0.165292 0.210560 0.590127 0.197468 -0.192122 -0.092228 -0.194056 0.185601 -0.195212 0.185847 -0.243949 0.183871 0.003216 0.122051 0.225843 -0.090320 -0.231194 0.225912 -0.185362 -0.156726 0.187396 -0.203810 -0.217604 0.187107 0.184839 0.253430 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101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.547094 0.109926 -0.585724 -0.120461 -0.054122 -0.212293 -0.410189 0.176190 0.137072 0.178063 0.171398 0.160008 0.185831 -0.226405 -0.413353 0.477854 -0.074128 0.302343 0.113820 0.260947 -0.126994 -0.762499 -0.793382 -0.751663 -0.781219 -0.604973 0.244862 0.207966 0.204617 0.180297 0.210426 0.194167 0.204390 0.207641 0.210162 0.206087 0.205108 0.208664 0.218686 0.203959 0.201345 0.084464 -0.813526 0.408877 0.347021 -0.014358 0.205764 -0.512027 0.183423 0.195076 0.177615 0.144610 -0.163583 0.209337 -0.282840 -0.219372 0.230949 -0.138655 0.213728 -0.193670 0.204210 -0.091323 -0.292605 0.209144 -0.175054 0.204935 0.169993 -0.142701 -0.165304 0.210556 0.589635 0.197497 -0.191980 -0.092339 -0.194031 0.185580 -0.195312 0.185835 -0.243879 0.183886 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.545288 0.105601 -0.569016 -0.122109 -0.052224 -0.233388 -0.407328 0.177425 0.135018 0.179085 0.171880 0.161280 0.185485 -0.224141 -0.413259 0.476746 -0.074098 0.301637 0.114724 0.260808 -0.127111 -0.760604 -0.793417 -0.751661 -0.781110 -0.604572 0.242357 0.208045 0.204636 0.180271 0.210478 0.194122 0.204386 0.207666 0.210153 0.206109 0.205091 0.208657 0.218653 0.203955 0.201314 0.083689 -0.813128 0.408992 0.347000 -0.015174 0.205794 -0.511042 0.182854 0.195288 0.177530 0.145020 -0.163781 0.209296 -0.283089 -0.219134 0.230951 -0.138892 0.213799 -0.193637 0.204198 -0.091244 -0.292606 0.209182 -0.174934 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.540792 0.126341 -0.592319 -0.130181 -0.060179 -0.252931 -0.387393 0.187194 0.131045 0.177169 0.172860 0.163810 0.184566 -0.219427 -0.411624 0.470626 -0.078844 0.300185 0.117500 0.258951 -0.125383 -0.740162 -0.794450 -0.752093 -0.781415 -0.603471 0.225111 0.208476 0.204918 0.180081 0.210473 0.193967 0.204432 0.207754 0.210133 0.206179 0.205048 0.208627 0.218609 0.203993 0.201247 0.080597 -0.812891 0.409199 0.347568 -0.018624 0.206041 -0.511025 0.182931 0.196026 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C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.540839 0.135924 -0.587110 -0.134284 -0.100338 -0.237558 -0.384579 0.180797 0.128700 0.174070 0.171958 0.164012 0.184285 -0.223666 -0.411496 0.469630 -0.080974 0.299781 0.117825 0.257548 -0.123412 -0.735912 -0.793934 -0.751874 -0.781278 -0.602921 0.221467 0.208250 0.204710 0.180041 0.210517 0.193918 0.204390 0.207744 0.210114 0.206144 0.205017 0.208619 0.218458 0.203997 0.201235 0.079537 -0.812787 0.409139 0.347501 -0.019957 0.206078 -0.509875 0.182538 0.196204 0.177597 0.147630 -0.163905 0.209134 -0.283311 -0.218503 0.230883 -0.139372 0.214065 -0.193644 0.204192 -0.091611 -0.292777 0.209267 -0.174407 0.204949 0.170505 -0.143953 -0.165028 0.210467 0.590064 0.197435 -0.192139 -0.092578 -0.193890 0.185544 -0.195829 0.185848 -0.242837 0.183747 0.002832 0.120926 0.226255 -0.090929 -0.231446 0.224726 -0.184783 -0.156841 0.187374 -0.203596 -0.217780 0.187112 0.184794 0.252543 0.225007 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101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.539545 0.137408 -0.577725 -0.130552 -0.099229 -0.214849 -0.402380 0.174168 0.130511 0.175545 0.171496 0.163229 0.184543 -0.227587 -0.411830 0.471025 -0.078539 0.300092 0.117495 0.257727 -0.123305 -0.742454 -0.793581 -0.751806 -0.781382 -0.603000 0.226689 0.208212 0.204762 0.180017 0.210627 0.193909 0.204372 0.207740 0.210112 0.206136 0.204996 0.208619 0.218427 0.204004 0.201241 0.079606 -0.812576 0.409117 0.347430 -0.020629 0.206133 -0.508804 0.182287 0.196031 0.177620 0.147568 -0.163930 0.209129 -0.283470 -0.218456 0.230874 -0.139416 0.214088 -0.193624 0.204198 -0.091503 -0.292808 0.209285 -0.174363 0.204956 0.170472 -0.143829 -0.164986 0.210458 0.590138 0.197412 -0.192075 -0.092456 -0.193990 0.185549 -0.195674 0.185888 -0.242818 0.183749 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.540238 0.138295 -0.587973 -0.124625 -0.054030 -0.209528 -0.414837 0.170469 0.132057 0.175418 0.171629 0.161844 0.184834 -0.231798 -0.412435 0.472925 -0.074594 0.300150 0.117177 0.258162 -0.124091 -0.753480 -0.793112 -0.751708 -0.781345 -0.603117 0.237681 0.207998 0.204556 0.180050 0.210703 0.193942 0.204355 0.207726 0.210108 0.206122 0.204992 0.208626 0.218518 0.204001 0.201242 0.081849 -0.812853 0.409103 0.347308 -0.020057 0.206066 -0.508375 0.182309 0.195333 0.177585 0.147622 -0.163905 0.209160 -0.283520 -0.218492 0.230856 -0.139417 0.214087 -0.193563 0.204205 -0.091413 -0.293160 0.209302 -0.174470 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.541752 0.136278 -0.602516 -0.116456 0.012746 -0.219265 -0.425674 0.170323 0.133631 0.175409 0.172596 0.160293 0.185190 -0.231691 -0.413058 0.472738 -0.071511 0.299854 0.116994 0.258589 -0.124681 -0.761074 -0.792891 -0.751596 -0.781205 -0.603270 0.246310 0.207776 0.204396 0.180091 0.210748 0.193969 0.204345 0.207715 0.210103 0.206112 0.204998 0.208632 0.218702 0.203994 0.201238 0.083530 -0.813277 0.409126 0.347234 -0.018955 0.206015 -0.508650 0.182494 0.194629 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C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.543760 0.132218 -0.616842 -0.114650 0.048499 -0.226075 -0.428950 0.176398 0.137823 0.176035 0.172585 0.159757 0.185654 -0.227034 -0.413514 0.472801 -0.076128 0.301498 0.116051 0.258933 -0.124141 -0.762814 -0.793052 -0.751612 -0.781174 -0.604340 0.251974 0.207496 0.204105 0.180170 0.210811 0.194010 0.204351 0.207701 0.210104 0.206096 0.205027 0.208647 0.218963 0.203967 0.201239 0.082887 -0.813395 0.409216 0.347181 -0.017958 0.205853 -0.508341 0.182442 0.194053 0.177525 0.146583 -0.163957 0.209197 -0.283226 -0.218686 0.230862 -0.139210 0.213986 -0.193534 0.204194 -0.091355 -0.292692 0.209273 -0.174694 0.204901 0.170200 -0.143320 -0.165101 0.210504 0.589934 0.197556 -0.192363 -0.092696 -0.193886 0.185523 -0.195730 0.185869 -0.243196 0.183843 0.003265 0.121095 0.226087 -0.089759 -0.233670 0.225173 -0.184631 -0.156873 0.187375 -0.203554 -0.217652 0.187095 0.184826 0.260500 0.193611 -0.422848 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106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.542057 0.117077 -0.608105 -0.107770 0.053392 -0.226670 -0.430460 0.176258 0.136843 0.175795 0.172781 0.159210 0.185535 -0.225695 -0.413842 0.473566 -0.077485 0.301710 0.116147 0.258871 -0.125128 -0.761385 -0.793234 -0.751432 -0.781190 -0.604049 0.252246 0.207403 0.203920 0.180148 0.210727 0.193961 0.204344 0.207711 0.210092 0.206086 0.205027 0.208638 0.219052 0.203974 0.201232 0.082738 -0.813744 0.409136 0.347056 -0.017721 0.205879 -0.509692 0.182901 0.194464 0.177475 0.146398 -0.163865 0.209175 -0.283322 -0.218621 0.230823 -0.139176 0.214005 -0.193555 0.204197 -0.091389 -0.293019 0.209213 -0.174614 0.204897 0.170267 -0.143507 -0.165077 0.210499 0.590491 0.197510 -0.192447 -0.092793 -0.193719 0.185531 -0.195940 0.185855 -0.242959 0.183810 0.003222 0.121005 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.547471 0.129325 -0.644833 -0.113992 0.040164 -0.225893 -0.419179 0.184565 0.135168 0.170869 0.172575 0.159365 0.185618 -0.226070 -0.413701 0.473549 -0.080607 0.302225 0.115817 0.258306 -0.124437 -0.758749 -0.793063 -0.751410 -0.781166 -0.603830 0.253159 0.207320 0.203879 0.180144 0.210763 0.193931 0.204335 0.207716 0.210083 0.206079 0.205023 0.208635 0.219138 0.203975 0.201224 0.084081 -0.814204 0.409075 0.347159 -0.017912 0.205874 -0.510028 0.183125 0.194805 0.177462 0.146312 -0.163631 0.209178 -0.283286 -0.218536 0.230818 -0.139212 0.214007 -0.193533 0.204202 -0.091313 -0.293430 0.209199 -0.174696 0.204889 0.170311 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 Ir C C C C C C H H H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.552599 0.142258 -0.680424 -0.120608 0.044143 -0.244619 -0.399040 0.190125 0.132481 0.165819 0.172820 0.158698 0.186252 -0.226274 -0.413651 0.473757 -0.085530 0.303955 0.114884 0.258624 -0.124349 -0.754302 -0.793357 -0.751480 -0.781096 -0.603834 0.253275 0.207285 0.204137 0.180167 0.210763 0.193943 0.204343 0.207718 0.210084 0.206074 0.205036 0.208644 0.219170 0.203996 0.201236 0.085805 -0.814597 0.409112 0.347242 -0.017779 0.205823 -0.509997 0.183087 0.195082 0.177513 0.146204 -0.163572 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C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.552961 0.153743 -0.716621 -0.124322 0.060728 -0.233078 -0.402846 0.183629 0.129028 0.166796 0.172152 0.158393 0.186381 -0.221591 -0.413635 0.474968 -0.083291 0.303412 0.115459 0.258124 -0.124141 -0.755907 -0.793413 -0.751525 -0.781242 -0.604388 0.251998 0.207342 0.204292 0.180174 0.210804 0.194021 0.204372 0.207729 0.210096 0.206091 0.205057 0.208658 0.219133 0.204015 0.201250 0.087234 -0.814989 0.409116 0.347456 -0.016718 0.205867 -0.510672 0.183132 0.195683 0.177586 0.146393 -0.163404 0.209225 -0.282919 -0.218647 0.230797 -0.138966 0.214005 -0.193535 0.204223 -0.091133 -0.294569 0.209283 -0.174848 0.204928 0.170390 -0.143762 -0.165028 0.210533 0.593036 0.197539 -0.192382 -0.092397 -0.193826 0.185552 -0.195460 0.185926 -0.243579 0.183829 0.003075 0.121385 0.226094 -0.090200 -0.232920 0.225392 -0.185023 -0.156693 0.187376 -0.203612 -0.217504 0.187131 0.184884 0.271315 0.189468 -0.337518 0.173037 0.166972 -0.365145 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H H H H C O C C C C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.553932 0.165479 -0.754650 -0.132877 0.083345 -0.261316 -0.376827 0.178511 0.130751 0.165269 0.172494 0.157799 0.186679 -0.218671 -0.413334 0.473891 -0.090342 0.304658 0.114560 0.258968 -0.123254 -0.747675 -0.793812 -0.751594 -0.781248 -0.604640 0.249386 0.206968 0.204659 0.180255 0.210621 0.194100 0.204378 0.207717 0.210119 0.206069 0.205100 0.208670 0.219156 0.204013 0.201277 0.088538 -0.815354 0.409188 0.347453 -0.015870 0.205724 -0.510867 0.183144 0.195494 0.177607 0.146094 -0.163132 0.209294 -0.282778 -0.218949 0.230858 -0.138651 0.213842 -0.193579 0.204228 -0.091298 -0.294453 0.209274 -0.175057 0.204915 0.170244 -0.143466 -0.165038 0.210555 0.593459 0.197613 -0.192287 -0.092434 -0.193577 0.185579 -0.195374 0.185914 -0.243836 0.183906 0.002772 0.121925 0.225953 -0.089439 -0.233532 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C C C C C C C C H H H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.552453 0.145505 -0.715822 -0.136926 -0.017560 -0.202621 -0.400997 0.172459 0.138091 0.187173 0.172393 0.161530 0.186152 -0.214250 -0.417665 0.469641 -0.072574 0.302983 0.109866 0.263310 -0.122227 -0.738545 -0.794923 -0.750168 -0.781563 -0.603278 0.220990 0.207834 0.205019 0.180025 0.210162 0.194026 0.204374 0.207580 0.210107 0.205743 0.205068 0.208466 0.218281 0.204178 0.201658 0.088406 -0.817266 0.408634 0.346601 -0.013201 0.206256 -0.514779 0.183824 0.195606 0.177806 0.145623 -0.161772 0.209151 -0.283800 -0.221512 0.230468 -0.135595 0.213533 -0.194510 0.204193 -0.091802 -0.293304 0.209175 -0.176159 0.204732 0.169992 -0.141153 -0.165186 0.210504 0.591193 0.197362 -0.191176 -0.092999 -0.193065 0.185661 -0.195918 0.185759 -0.241602 0.183848 0.002325 0.122046 0.226426 -0.090699 -0.226810 0.227591 -0.188536 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H H H H H H H H H H H H H H N H H C H C H H H C C H Fe C H C H C H C C H C H H C C H P H C C C H C H C H C H H C C H C C H C C H H H H C H H C H H C H H C H H H -0.539712 0.140653 -0.735163 -0.121374 0.102597 -0.181570 -0.425411 0.173271 0.140691 0.193939 0.172824 0.160748 0.186021 -0.210131 -0.416319 0.463391 -0.072854 0.302051 0.114217 0.262263 -0.122592 -0.742720 -0.796015 -0.750079 -0.782595 -0.604346 0.227292 0.208276 0.205432 0.180023 0.210298 0.193919 0.204419 0.207734 0.210117 0.205713 0.204980 0.208423 0.218375 0.204155 0.201703 0.082961 -0.818772 0.408901 0.347001 -0.016986 0.206461 -0.510830 0.183403 0.194333 0.177864 0.145931 -0.161867 0.208983 -0.284065 -0.220285 0.230701 -0.136216 0.213564 -0.194439 0.204233 -0.091886 -0.291702 0.209504 -0.176214 0.204800 0.170263 -0.142083 -0.165187 0.210426 0.593017 0.197436 -0.191723 -0.093586 -0.192799 0.185715 -0.195986 0.185829 -0.241584 0.183725 0.003135 0.121925 0.226523 -0.091405 -0.228971 0.227226 -0.187863 -0.157090 0.187491 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39.4088 39.4482 39.5540 39.6147 39.7523 39.7612 39.8234 39.9893 40.0247 40.0282 40.1139 40.1692 40.2270 40.2615 40.3826 40.4648 40.4760 40.5600 40.5950 40.7046 40.8018 40.8582 40.9146 40.9748 40.9916 41.1383 41.1850 41.2974 41.3210 41.3485 41.4152 41.4666 41.5958 41.6082 41.6931 41.7403 41.8187 41.8589 41.9054 41.9692 42.1227 42.1403 42.1987 42.2681 42.3076 42.4237 42.4429 42.4933 42.6446 42.6994 42.7736 42.8182 42.8660 42.8752 43.0036 43.0322 43.1014 43.2241 43.2446 43.3382 43.3464 43.4335 43.5139 43.5245 43.5953 43.6658 43.7101 43.8057 43.9189 43.9752 44.0193 44.0396 44.0809 44.1739 44.2665 44.3648 44.4029 44.5087 44.5698 44.6557 44.6940 44.7206 44.7286 44.7792 44.9186 44.9770 44.9863 45.1053 45.1151 45.1602 45.2204 45.3537 45.3951 45.4323 45.5093 45.5708 45.6498 45.6715 45.7602 45.9812 45.9973 46.1285 46.1703 46.2010 46.2698 46.3171 46.3883 46.4984 46.5099 46.6697 46.7313 46.8385 46.8983 46.9968 47.0381 47.1102 47.1467 47.2011 47.2928 47.3418 47.3933 47.4659 47.5888 47.6390 47.6888 47.7776 47.8134 47.8996 47.9657 48.0389 48.0678 48.1369 48.1777 48.2686 48.3642 48.4379 48.4601 48.5245 48.5534 48.6320 48.7085 48.7621 48.8123 48.8393 48.8574 49.0781 49.1266 49.1885 49.3065 49.3198 49.3990 49.4828 49.5460 49.6397 49.7436 49.7990 49.8837 49.9079 49.9650 50.0989 50.2729 50.2955 50.3939 50.4862 50.5953 50.6313 50.6645 50.7982 50.8893 51.2000 51.2424 51.3684 51.4425 51.4630 51.6271 51.7357 51.8694 51.9503 52.0341 52.1287 52.1642 52.1953 52.3579 52.5671 52.7696 52.9131 52.9591 53.1094 53.1666 53.3781 53.4960 53.5709 53.6472 53.8529 53.9361 53.9706 54.2209 54.3023 54.3406 54.4920 54.6090 54.7200 54.8252 54.8664 54.9825 55.1513 55.3615 55.5281 55.6035 55.6841 55.9170 55.9347 56.0103 56.1563 56.4838 56.5705 56.6815 56.7202 56.8578 57.1736 57.2082 57.3985 57.7056 57.8038 57.9150 58.1078 58.2489 58.2910 58.4258 58.5361 58.7282 58.7857 58.8240 58.9449 58.9982 59.1445 59.2126 59.3425 59.3964 59.6005 59.7174 59.7844 59.8302 60.0018 60.0895 60.3309 60.3705 60.3821 60.5243 60.5873 60.7905 60.9752 61.0508 61.2124 61.2636 61.3908 61.4286 61.5568 61.6122 61.7094 61.7766 61.9641 62.0045 62.2108 62.2448 62.3204 62.4862 62.5426 62.6438 62.7038 62.8004 62.9006 62.9161 63.1297 63.1817 63.2593 63.3770 63.5093 63.6508 63.8139 63.9339 63.9902 64.0749 64.1302 64.2671 64.4470 64.6059 64.6735 64.7841 64.9628 65.1262 65.3442 65.4124 65.4449 65.5378 65.6346 65.7626 65.7659 65.9166 66.3002 66.5173 66.5838 66.6843 66.9380 66.9503 67.1835 67.4685 67.9530 67.9774 68.1021 68.4256 68.6301 68.7903 68.9884 69.2023 69.2153 69.3426 69.3681 69.6717 69.8021 69.9544 69.9884 70.1189 70.2248 70.2720 70.3212 70.4308 70.6965 70.8300 71.0439 71.1151 71.1859 71.4194 71.4282 71.9431 71.9976 72.1310 72.3679 72.5638 72.7851 72.9860 73.2118 73.3009 73.5487 73.5928 73.6894 73.9674 74.1843 74.6983 74.8124 74.9105 75.0599 75.3237 75.4657 75.7112 75.8702 76.0665 76.2790 76.4176 76.6406 76.7910 76.8927 77.1777 77.4217 77.6601 77.8134 78.0312 78.2648 78.3368 78.7149 78.9857 79.2735 79.3742 79.8603 80.0441 80.1829 80.3454 80.4942 80.8701 81.2418 81.3347 81.7027 81.8672 82.0240 82.2516 82.6965 82.9728 83.0271 83.1551 83.2406 83.4865 83.5500 83.6854 83.7887 84.0168 84.1223 84.3579 84.6739 84.7421 84.9541 84.9757 85.1607 85.2219 85.4132 85.5145 85.6532 85.9011 85.9423 86.1069 86.4202 86.5489 86.7537 86.7906 86.8982 87.0559 87.3627 87.5257 87.6447 87.8762 88.0715 88.4893 88.8551 88.9584 89.2470 89.3671 89.7596 89.9125 90.6998 91.1424 91.3806 91.9168 92.6488 92.8598 93.5957 93.6980 94.1100 94.5528 95.2228 96.2608 96.4173 96.4852 96.7548 97.6350 99.7338 101.0697 108.5826 109.3945 111.3026 114.1591 114.2998 118.2446 123.1965 403.4975 578.4282 580.4183 583.1896 585.6548 586.5412 587.7153 588.5263 589.5389 591.4361 591.6296 592.2331 592.8331 593.0697 593.5207 593.5896 594.4619 594.5914 594.7890 595.1364 595.5149 596.2436 596.4392 596.9853 597.3149 597.6553 598.0373 598.3424 598.8783 598.9727 599.5675 599.7573 600.1877 600.6891 600.9442 601.2736 601.8188 602.2429 602.7356 603.0619 603.7093 603.9326 604.9617 605.5786 606.1715 606.2563 608.1680 863.7288 1188.5683 1461.5625 1464.5600 1469.4010 1627.1814 9960.2443 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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43.0249 43.0454 43.0870 43.1926 43.2628 43.3221 43.3460 43.4399 43.4550 43.5112 43.6114 43.6444 43.7174 43.8359 43.9192 43.9555 43.9640 44.0368 44.0746 44.1117 44.2021 44.3601 44.3751 44.4795 44.5177 44.6232 44.6470 44.6703 44.7592 44.8425 44.9289 44.9648 45.0639 45.0948 45.1850 45.2113 45.2209 45.3201 45.3823 45.4603 45.5250 45.5766 45.6799 45.7781 45.8465 45.8929 46.0789 46.1257 46.1379 46.2206 46.2264 46.3455 46.3686 46.4447 46.5089 46.6183 46.7034 46.7347 46.8527 46.9256 47.0039 47.0832 47.1356 47.2010 47.2612 47.3399 47.3584 47.4199 47.5027 47.5597 47.6670 47.7205 47.8050 47.8839 47.9281 47.9904 48.0630 48.1282 48.1668 48.1930 48.2862 48.3661 48.4183 48.4961 48.5250 48.6176 48.6450 48.6742 48.7658 48.8142 48.8783 48.9852 49.1177 49.1852 49.2559 49.3555 49.3668 49.4522 49.4800 49.5152 49.5741 49.6283 49.6937 49.8061 49.8716 49.9767 50.0895 50.2104 50.2836 50.3203 50.5305 50.6035 50.6849 50.7568 50.8845 51.0849 51.1710 51.3130 51.3714 51.4986 51.5309 51.6524 51.6645 51.8286 51.9890 52.0556 52.1454 52.1990 52.2593 52.4963 52.7516 52.7630 52.9824 53.1019 53.1643 53.3334 53.5047 53.7244 53.7725 53.8967 54.0803 54.0998 54.2049 54.2158 54.4659 54.5369 54.6231 54.6759 54.8448 54.9253 55.1654 55.2176 55.4467 55.5621 55.6810 55.7397 55.9072 56.0223 56.0495 56.1233 56.3496 56.4217 56.5670 56.6913 56.8986 57.1615 57.2594 57.3984 57.4925 57.8488 57.9210 58.0168 58.1453 58.3606 58.4530 58.5200 58.7147 58.7716 58.8354 58.9398 59.0180 59.1225 59.2018 59.2854 59.4195 59.4951 59.5883 59.7695 59.8515 60.0494 60.1114 60.2384 60.3680 60.4052 60.4895 60.5107 60.7525 60.9619 61.0224 61.1961 61.2421 61.3795 61.4220 61.5374 61.5961 61.6980 61.7633 61.8434 62.0059 62.1955 62.2340 62.2993 62.4752 62.5415 62.6432 62.6838 62.7543 62.9005 63.0089 63.1247 63.1780 63.3027 63.4299 63.5157 63.7133 63.8257 63.9240 63.9926 64.1030 64.1947 64.2831 64.4635 64.6125 64.6931 64.8796 65.0334 65.1350 65.3776 65.4510 65.4666 65.5578 65.5926 65.7587 65.8378 65.9881 66.2187 66.4761 66.5688 66.7323 66.8646 66.9361 67.3022 67.5273 67.7975 67.9490 68.0388 68.1811 68.5364 68.5580 68.8892 69.0032 69.1835 69.2243 69.3352 69.4536 69.7757 69.8398 69.9863 70.0223 70.1231 70.2331 70.3345 70.3845 70.6909 70.7973 70.9469 71.0224 71.1551 71.3288 71.5044 71.8625 71.9958 72.3755 72.5930 72.8308 73.0888 73.2371 73.4473 73.4859 73.6632 73.7302 73.8984 74.1735 74.5409 74.6335 74.7574 74.8472 75.0931 75.2455 75.4596 75.6460 75.8572 76.0224 76.3178 76.3756 76.4945 76.6688 76.9859 77.1347 77.3470 77.6242 77.8900 78.1305 78.1922 78.3351 78.8737 78.9764 79.3382 79.6934 79.7224 80.0384 80.2830 80.3596 80.5168 80.7852 81.2551 81.3913 81.7098 81.9463 82.0353 82.2323 82.6569 82.9777 83.0423 83.2208 83.3460 83.5224 83.5729 83.6790 83.8180 83.9981 84.1365 84.3241 84.5970 84.7003 84.7763 84.9509 85.1058 85.3392 85.3990 85.5370 85.6429 85.8804 85.9124 86.1218 86.3846 86.5432 86.7846 86.8054 86.9072 87.1158 87.3339 87.5191 87.7115 87.9300 88.1332 88.6306 88.8029 88.9834 89.1494 89.4794 89.6381 89.9116 90.6653 90.9343 91.2854 91.9025 92.5332 92.8498 93.5947 93.6855 94.1127 94.5461 95.2201 96.2597 96.4121 96.4685 96.7544 97.6189 99.7348 101.0748 108.5052 109.4022 111.2334 114.1590 114.2984 118.1995 123.1945 403.5024 578.5350 580.4232 583.1879 585.6413 585.8444 587.7065 588.5486 589.5735 591.2458 591.6318 592.2242 592.6629 593.0633 593.4342 593.5383 594.5463 594.7163 595.0325 595.1660 595.4463 596.3963 596.4386 597.0006 597.2838 597.6501 598.1113 598.3174 598.8359 598.9377 599.5534 599.6509 600.1825 600.5924 600.9115 601.3288 601.8039 602.2286 602.5912 602.8643 603.7056 603.8972 604.9232 605.4880 606.1041 606.2800 608.2027 863.7449 1188.6272 1461.5087 1464.5027 1469.3664 1627.1280 9960.2117 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 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39.2339 39.3108 39.4211 39.4421 39.5932 39.6803 39.7408 39.7585 39.9540 39.9751 39.9974 40.0896 40.1122 40.2138 40.2638 40.3588 40.4614 40.4822 40.5842 40.6281 40.6845 40.7381 40.8732 40.8828 40.9366 41.0687 41.1362 41.2055 41.2368 41.3228 41.3647 41.4220 41.4955 41.5631 41.6936 41.7208 41.7402 41.8545 41.8973 41.9928 42.0452 42.1641 42.2112 42.2526 42.3141 42.4081 42.4644 42.4863 42.5731 42.6562 42.7476 42.8309 42.8904 42.9379 43.0120 43.0663 43.1074 43.1930 43.2103 43.2640 43.3440 43.3909 43.4911 43.5276 43.5546 43.6180 43.7115 43.8978 43.9182 43.9490 44.0165 44.0902 44.1070 44.1116 44.2359 44.2649 44.3704 44.4143 44.4964 44.6213 44.6554 44.6780 44.7112 44.8284 44.9520 44.9773 45.0580 45.0871 45.1374 45.1849 45.2334 45.2530 45.3796 45.3852 45.5040 45.6125 45.6549 45.7675 45.7779 45.8589 46.0635 46.1251 46.1754 46.2090 46.2728 46.3515 46.3725 46.4547 46.5322 46.5945 46.7383 46.8114 46.8854 46.9927 47.0982 47.1338 47.1904 47.2046 47.3343 47.3476 47.4033 47.4588 47.5473 47.6201 47.6727 47.7589 47.8578 47.8817 47.9164 47.9941 48.0348 48.0712 48.1789 48.2844 48.3119 48.3777 48.4250 48.5322 48.5664 48.6427 48.7310 48.7418 48.8247 48.8642 48.8960 49.0357 49.0643 49.1713 49.2160 49.2868 49.3544 49.3769 49.5024 49.5546 49.6438 49.7217 49.7879 49.9001 50.0270 50.1165 50.1834 50.2712 50.3273 50.4899 50.6415 50.6576 50.7367 50.9556 50.9794 51.0726 51.1876 51.2571 51.3099 51.4196 51.5307 51.6466 51.7468 51.9332 51.9985 52.0945 52.1690 52.3312 52.3553 52.6041 52.6521 52.7025 52.8727 52.9723 53.1598 53.2841 53.4165 53.5996 53.6839 53.8229 53.8965 54.0433 54.1286 54.2258 54.3416 54.5340 54.5891 54.6430 54.8052 54.8443 54.9897 55.2641 55.4078 55.5263 55.6142 55.6960 55.9095 55.9919 56.2081 56.3016 56.4425 56.5273 56.7049 56.8510 56.9869 57.1201 57.1683 57.3640 57.4940 57.6033 57.8823 58.0711 58.1060 58.1340 58.4101 58.5402 58.5831 58.7347 58.7743 58.8465 58.9675 59.0425 59.2077 59.3235 59.3436 59.5830 59.6682 59.7481 59.7942 59.9911 60.0840 60.1556 60.3385 60.3765 60.4841 60.5455 60.7760 60.9762 61.0669 61.1472 61.2588 61.3653 61.4160 61.5340 61.5809 61.6727 61.7070 61.7756 61.9886 62.1307 62.1631 62.2392 62.3949 62.4758 62.5705 62.6559 62.6681 62.7566 62.9110 63.0644 63.1544 63.1737 63.2844 63.4702 63.5471 63.7217 63.8431 63.9426 64.0010 64.1201 64.1595 64.4127 64.4482 64.6097 64.7158 64.8139 64.9837 65.0473 65.2253 65.3279 65.4913 65.5653 65.6517 65.6834 65.7755 66.1688 66.2824 66.5023 66.7233 66.8266 66.9450 67.1154 67.4033 67.8135 67.9605 67.9756 68.3832 68.4864 68.5941 68.8906 69.1964 69.2811 69.3418 69.4770 69.7108 69.7294 69.9128 70.0052 70.1017 70.1301 70.2787 70.2872 70.3874 70.4076 70.7765 71.0334 71.0848 71.2026 71.3183 71.4305 71.9147 72.0328 72.0524 72.3223 72.4117 72.6266 72.8170 73.2416 73.4290 73.5028 73.6681 73.7423 73.9138 74.1825 74.2981 74.7154 74.7560 74.8792 75.0857 75.2744 75.4806 75.7366 76.0162 76.2678 76.4242 76.6157 76.7172 77.1319 77.1497 77.4649 77.6466 78.0181 78.0628 78.2415 78.3634 79.0206 79.1360 79.3437 79.7837 79.9758 80.1984 80.3616 80.5192 80.5606 81.0166 81.3106 81.3669 81.7172 81.7838 82.1242 82.3242 82.6984 82.7497 82.9385 83.1071 83.1241 83.2103 83.4926 83.5665 83.7827 83.8669 84.1168 84.1637 84.5276 84.6698 84.8043 84.9934 85.1368 85.2400 85.4001 85.5258 85.6448 85.8610 85.9227 86.0411 86.2108 86.5120 86.6451 86.7876 86.8520 86.9600 87.3488 87.4567 87.8182 87.8965 88.0463 88.5398 88.8707 88.9804 89.1387 89.4755 89.5412 89.8759 90.5608 90.8605 91.2564 91.8968 92.4462 92.8552 93.5937 93.6457 94.1112 94.5447 95.2208 96.2597 96.4130 96.4750 96.7713 97.6430 99.7316 101.0719 108.4615 109.4231 111.2788 114.1644 114.3018 118.1732 123.1929 403.5032 578.4332 580.3726 583.1867 585.6435 586.1531 587.7244 588.5232 589.5571 591.4373 591.6418 592.2155 592.7447 592.9737 593.3585 593.5019 594.3174 594.7015 594.7590 595.1256 595.5219 595.8679 596.4492 597.0092 597.2821 597.6476 598.2621 598.9047 598.9292 599.0222 599.5751 599.7306 599.9354 600.4038 600.8816 601.2407 601.8215 602.2183 602.6109 602.8623 603.7112 604.0172 604.9078 605.5226 606.1172 606.2954 608.2084 863.7755 1188.7337 1461.4533 1464.5715 1469.3337 1627.1721 9960.2326 861.5340610000007 AuxInfo=1/0/N:105,24,23,25,22,26,102,99,7,96,6,4,3,19,18,20,17,21,5,2,16,14,15;48,77,90,75,79,88,91,65,74,81,87,84,53,62,46,73,85,52,63,43,71;56,58,68,60,69;55;1;42/E:(3,4)(5,6)(15,16)(17,18);(2,3)(4,5,6,7)(9,10,11,12)(16,17);(1,2,3,4,5);;;/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.1;2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3;1.3,2.3,3.3,4.3,5.3;;;/rA:108IrCCCCCCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s4s6;s6;s6;s7;s7;s4;s4;s2;s14;s14;s16;s17;s18;s19;s16s20;s17;s18;s19;s20;s21;s22;s22;s22;s26;s26;s26;s25;s25;s25;s24;s24;s24;s23;s23;s23;s1;s1;s43;s43;s43;s46;s46;s48;s48;s48;s46;s52;s53;s52s53;s55;s56;s55s56;s58;s55s58;s60;s55;s52s55s62;s62;s53s55s62;s65;;s55s56s67;s55s60s68;s69;s1s63;;s71;s72s73;s74;s75;s75;s77;s77;s79;s73s79;s81;;s83;s71s84;;s85s86;s87;s88;s88;s84s90;s91;s90;s3;s5;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -3625.61337877 8861.10832592 -12486.72170470 -22667.22940055 10180.50769585 -0.03808302 -7173.31156301 3547.69818423 2.02196218 203.000119941700 203.000119941700 406.000239883400 -375.494041167701 Epsilon 12.4700 Refrac 1.3878 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Ir C H O N Fe P 2.4000 2.0400 1.3200 1.8240 1.8600 2.4000 2.1600 Calculating surface done! ( 0.0s) GEPOL surface points 5133 GEPOL Volume 5833.3821 GEPOL Surface-area 2480.9673 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.8s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 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