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 H 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 C H H C H H C H H C H H H 1 2 2 2 2 2 3 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 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:105,25,24,26,23,27,102,99,8,96,6,4,3,20,19,21,18,22,5,2,17,15,16;49,78,91,76,80,89,92,66,75,82,88,85,54,63,47,74,86,53,64,44,72;57,59,69,61,70;56;1;43/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:108IrCCCCCHCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s5;s4s6;s6;s6;s8;s8;s4;s4;s2;s15;s15;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s23;s23;s23;s27;s27;s27;s26;s26;s26;s25;s25;s25;s24;s24;s24;s1;s1;s44;s44;s44;s47;s47;s49;s49;s49;s47;s53;s54;s53s54;s56;s57;s56s57;s59;s56s59;s61;s56;s53s56s63;s63;s54s56s63;s66;;s56s57s68;s56s61s69;s70;s1s64;;s72;s73s74;s75;s76;s76;s78;s78;s80;s74s80;s82;;s84;s72s85;;s86s87;s88;s89;s89;s85s91;s92;s91;s3;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; B 1 0 2.1519 0.088525 B 2 0 2.1581 0.086529 B 2 1 1.4730 0.460595 B 3 1 1.5279 0.376477 B 4 2 1.5190 0.389016 B 5 4 1.5185 0.389677 B 6 4 1.0982 0.349434 B 7 3 1.5205 0.386859 B 7 5 1.5159 0.393372 B 8 5 1.0926 0.356735 B 9 5 1.0943 0.354432 B 10 7 1.0920 0.357467 B 11 7 1.0918 0.357678 B 12 3 1.0886 0.361941 B 13 3 1.0885 0.362100 B 14 1 1.4953 0.424439 B 15 14 1.2268 1.019283 B 16 14 1.5153 0.394261 B 17 16 1.4000 0.602157 B 18 17 1.3994 0.603526 B 19 18 1.4006 0.600982 B 20 19 1.3983 0.605937 B 21 16 1.3961 0.610926 B 21 20 1.4006 0.600945 B 22 17 1.5034 0.411950 B 23 18 1.5032 0.412279 B 24 19 1.5031 0.412367 B 25 20 1.5028 0.412835 B 26 21 1.4978 0.420464 B 27 22 1.0819 0.371002 B 28 22 1.0892 0.361158 B 29 22 1.0909 0.358887 B 30 26 1.0880 0.362768 B 31 26 1.0805 0.372864 B 32 26 1.0914 0.358228 B 33 25 1.0936 0.355391 B 34 25 1.0855 0.366160 B 35 25 1.0864 0.364866 B 36 24 1.0857 0.365767 B 37 24 1.0866 0.364617 B 38 24 1.0935 0.355536 B 39 23 1.0842 0.367878 B 40 23 1.0929 0.356243 B 41 23 1.0881 0.362624 B 42 0 1.6387 0.111676 B 43 0 2.1635 0.075997 B 44 43 1.0116 0.430150 B 45 43 1.0131 0.427840 B 46 43 1.4850 0.394768 B 47 46 1.0954 0.352990 B 48 46 1.5182 0.390147 B 49 48 1.0902 0.359887 B 50 48 1.0868 0.364394 B 51 48 1.0882 0.362468 B 52 46 1.4891 0.434218 B 53 52 1.4237 0.552033 B 54 53 1.0781 0.376190 B 55 52 2.0225 0.619027 B 55 53 2.0295 0.603433 B 56 55 2.0396 0.581378 B 57 56 1.0777 0.376748 B 58 55 2.0437 0.572638 B 58 56 1.4220 0.555498 B 59 58 1.0786 0.375482 B 60 55 2.0342 0.593060 B 60 58 1.4215 0.556511 B 61 60 1.0772 0.377374 B 62 55 2.0133 0.640261 B 63 52 1.4320 0.535439 B 63 55 2.0212 0.621984 B 63 62 1.4279 0.543566 B 64 62 1.0754 0.379965 B 65 53 1.4195 0.560687 B 65 55 2.0275 0.607741 B 65 62 1.4187 0.562246 B 66 65 1.0773 0.377330 B 68 55 2.0297 0.602837 B 68 56 1.4212 0.557077 B 68 67 1.0760 0.379156 B 69 55 2.0284 0.605778 B 69 60 1.4211 0.557262 B 69 68 1.4212 0.557196 B 70 69 1.0772 0.377457 B 71 0 2.2388 0.216239 B 71 63 1.8143 0.441861 B 73 71 1.8415 0.399870 B 74 72 1.0805 0.372895 B 74 73 1.3932 0.617448 B 75 74 1.3885 0.628245 B 76 75 1.0824 0.370336 B 77 75 1.3872 0.631216 B 78 77 1.0822 0.370633 B 79 77 1.3891 0.626926 B 80 79 1.0823 0.370417 B 81 73 1.3941 0.615521 B 81 79 1.3844 0.637746 B 82 81 1.0776 0.376948 B 84 83 1.0819 0.370988 B 85 71 1.8331 0.412357 B 85 84 1.3929 0.618123 B 87 85 1.3916 0.621059 B 87 86 1.0819 0.370949 B 88 87 1.3864 0.633021 B 89 88 1.0816 0.371444 B 90 88 1.3880 0.629393 B 91 84 1.3868 0.632239 B 91 90 1.3895 0.625862 B 92 91 1.0824 0.370361 B 93 90 1.0825 0.370215 B 94 2 1.0849 0.366951 A 2 0 71 144.5043 0.299259 A 1 0 2 39.9675 0.248876 A 1 0 42 84.3607 0.238745 A 43 0 71 90.5702 0.291712 A 2 0 43 124.9180 0.242343 A 1 0 71 105.0691 0.300348 A 1 0 43 161.7867 0.243137 A 42 0 43 83.0330 0.232627 A 2 0 42 44.8017 0.237974 A 42 0 71 162.7426 0.285936 A 0 1 14 120.4763 0.305129 A 2 1 14 111.6861 0.385100 A 2 1 3 118.4303 0.377172 A 0 1 3 109.7285 0.299342 A 3 1 14 117.7659 0.371889 A 0 1 2 70.2433 0.309166 A 1 2 4 120.9388 0.379317 A 0 2 94 114.5766 0.268939 A 1 2 94 111.7394 0.336795 A 0 2 1 69.7892 0.308032 A 4 2 94 112.2935 0.327501 A 0 2 4 121.2305 0.299817 A 1 3 12 108.7241 0.325004 A 12 3 13 106.0128 0.291326 A 1 3 7 114.6389 0.366015 A 7 3 12 107.5719 0.326461 A 1 3 13 109.9839 0.325027 A 7 3 13 109.5252 0.326485 A 2 4 6 105.4208 0.324875 A 2 4 5 111.8415 0.368535 A 5 4 6 107.0610 0.324966 A 4 5 8 109.4503 0.326073 A 4 5 7 110.6084 0.369241 A 7 5 9 109.5127 0.326232 A 4 5 9 108.9121 0.325726 A 7 5 8 110.9058 0.326580 A 8 5 9 107.3737 0.289689 A 3 7 5 110.9916 0.368781 A 5 7 10 109.2732 0.326690 A 3 7 10 110.3399 0.325794 A 3 7 11 109.2235 0.325825 A 5 7 11 110.5536 0.326722 A 10 7 11 106.3561 0.290197 A 1 14 16 118.0112 0.374860 A 15 14 16 118.5171 0.434685 A 1 14 15 123.2237 0.440505 A 14 16 21 121.0564 0.399423 A 17 16 21 120.6559 0.430651 A 14 16 17 118.2342 0.398408 A 16 17 18 119.4079 0.429710 A 16 17 22 120.5293 0.401497 A 18 17 22 120.0032 0.401658 A 17 18 19 119.9656 0.429559 A 19 18 23 119.5833 0.401416 A 17 18 23 120.4509 0.401714 A 18 19 20 119.9731 0.429867 A 20 19 24 120.0306 0.402012 A 18 19 24 119.9820 0.401431 A 21 20 25 119.7977 0.401507 A 19 20 21 120.0159 0.429862 A 19 20 25 120.1858 0.402092 A 16 21 20 119.4457 0.430495 A 16 21 26 120.4451 0.403977 A 20 21 26 120.0870 0.402804 A 17 22 27 112.0383 0.331215 A 17 22 28 112.5570 0.329745 A 27 22 28 107.7480 0.292341 A 17 22 29 110.6957 0.329401 A 28 22 29 107.0116 0.290819 A 27 22 29 106.4671 0.292051 A 18 23 40 111.6846 0.329043 A 40 23 41 106.8987 0.290667 A 18 23 39 112.1970 0.330795 A 18 23 41 111.7900 0.330009 A 39 23 40 106.8386 0.291324 A 39 23 41 107.1034 0.292139 A 36 24 37 107.0684 0.292126 A 37 24 38 106.9591 0.290826 A 19 24 36 111.7691 0.330492 A 19 24 38 112.1173 0.328946 A 36 24 38 106.9676 0.290970 A 19 24 37 111.6438 0.330320 A 20 25 33 111.9669 0.328986 A 20 25 34 111.5655 0.330613 A 20 25 35 111.9145 0.330419 A 33 25 35 107.0845 0.290839 A 34 25 35 107.1600 0.292207 A 33 25 34 106.8400 0.291001 A 31 26 32 106.0565 0.292197 A 21 26 32 110.9175 0.330417 A 21 26 30 112.7583 0.331106 A 21 26 31 111.9426 0.332615 A 30 26 31 107.9646 0.292777 A 30 26 32 106.8401 0.290939 A 0 43 45 107.0003 0.266521 A 0 43 44 104.1841 0.266738 A 44 43 45 106.9145 0.302423 A 0 43 46 122.5767 0.291248 A 44 43 46 108.1278 0.332150 A 45 43 46 107.1448 0.331854 A 43 46 48 110.1771 0.367234 A 47 46 48 108.6311 0.325572 A 43 46 47 107.8840 0.324251 A 43 46 52 109.9905 0.374056 A 47 46 52 107.0146 0.331372 A 48 46 52 112.9610 0.375656 A 46 48 49 110.8789 0.326610 A 46 48 50 110.3684 0.327280 A 49 48 50 107.8241 0.291355 A 46 48 51 110.1348 0.326995 A 49 48 51 108.2779 0.291112 A 50 48 51 109.2924 0.291682 A 46 52 63 126.6645 0.396948 A 53 52 63 107.9280 0.414144 A 55 52 63 69.2114 0.474380 A 46 52 53 125.3736 0.399083 A 46 52 55 128.2654 0.456529 A 53 52 55 69.6915 0.477051 A 52 53 65 108.2632 0.417552 A 54 53 65 126.1830 0.349535 A 55 53 65 69.4467 0.476177 A 52 53 54 125.5054 0.348620 A 52 53 55 69.1681 0.474817 A 54 53 55 125.1282 0.394945 A 60 55 69 40.9510 0.542277 A 52 55 62 69.6316 0.552466 A 53 55 62 69.2187 0.549797 A 56 55 62 129.6322 0.545930 A 60 55 62 146.2806 0.547992 A 53 55 63 69.5130 0.546786 A 56 55 63 108.8646 0.542944 A 58 55 63 132.3189 0.541391 A 60 55 63 171.5318 0.544993 A 62 55 63 41.4538 0.552966 A 52 55 65 69.3446 0.547030 A 56 55 65 167.3949 0.540570 A 68 55 69 40.9992 0.543957 A 58 55 65 148.9413 0.539025 A 62 55 65 41.1062 0.550539 A 63 55 65 69.5555 0.547524 A 52 55 68 149.6378 0.546190 A 53 55 68 167.0343 0.543558 A 56 55 68 40.8823 0.539743 A 63 55 68 115.0082 0.546684 A 58 55 68 68.7119 0.538201 A 60 55 68 68.9885 0.541778 A 62 55 68 105.5827 0.549694 A 65 55 68 127.5612 0.544290 A 52 55 69 169.1861 0.546694 A 53 55 69 128.8490 0.544059 A 60 55 65 114.5557 0.542608 A 56 55 69 68.8356 0.540240 A 58 55 69 68.6833 0.538696 A 62 55 69 112.9229 0.550202 A 53 55 65 40.9601 0.544392 A 63 55 69 146.7364 0.547188 A 65 55 69 105.2599 0.544792 A 52 55 53 41.1404 0.546293 A 52 55 56 118.3065 0.542455 A 53 55 56 151.2063 0.539844 A 52 55 58 110.7750 0.540903 A 53 55 58 118.1315 0.538301 A 58 55 62 169.9174 0.544366 A 56 55 58 40.7599 0.534530 A 52 55 60 131.6957 0.544502 A 53 55 60 108.3228 0.541879 A 52 55 63 41.4802 0.549437 A 56 55 60 68.8314 0.538078 A 58 55 60 40.8009 0.536541 A 55 56 68 69.1861 0.472367 A 57 56 68 125.7530 0.349242 A 58 56 68 107.9040 0.417537 A 55 56 58 69.7758 0.472121 A 55 56 57 123.8185 0.392479 A 57 56 58 126.2478 0.349075 A 55 58 60 69.2392 0.470967 A 56 58 60 108.1401 0.417461 A 59 58 60 125.2118 0.348984 A 55 58 56 69.4643 0.470810 A 55 58 59 127.2494 0.391210 A 56 58 59 126.6469 0.348877 A 55 60 58 69.9599 0.474009 A 55 60 61 125.0975 0.393963 A 58 60 61 126.0435 0.349280 A 55 60 69 69.3063 0.474126 A 58 60 69 107.8282 0.417697 A 61 60 69 126.1124 0.349359 A 55 62 63 69.5689 0.478659 A 55 62 64 124.0328 0.399776 A 63 62 64 125.3751 0.348298 A 55 62 65 69.9835 0.481650 A 63 62 65 108.4411 0.416611 A 64 62 65 126.1224 0.350289 A 52 63 55 69.3084 0.474795 A 52 63 62 107.3565 0.413008 A 55 63 62 68.9772 0.476113 A 52 63 71 123.8473 0.424435 A 55 63 71 128.4623 0.489765 A 62 63 71 128.7655 0.425580 A 53 65 55 69.5932 0.476801 A 53 65 62 108.0089 0.418918 A 55 65 62 68.9103 0.477045 A 53 65 66 125.9713 0.349714 A 55 65 66 124.5591 0.395648 A 62 65 66 125.9400 0.349878 A 55 68 56 69.9316 0.475525 A 55 68 67 124.1493 0.395420 A 56 68 67 125.4977 0.349617 A 55 68 69 69.4504 0.475544 A 56 68 69 107.9868 0.417764 A 67 68 69 126.4628 0.349630 A 55 69 60 69.7426 0.475980 A 55 69 68 69.5504 0.475970 A 60 69 68 108.1390 0.417789 A 55 69 70 124.2880 0.395447 A 60 69 70 125.8409 0.349372 A 68 69 70 125.9663 0.349365 A 0 71 63 113.7733 0.400211 A 0 71 73 119.3186 0.393256 A 63 71 73 100.6696 0.429663 A 0 71 85 116.0258 0.395381 A 63 71 85 101.7628 0.432042 A 73 71 85 102.7495 0.424376 A 71 73 74 122.5506 0.427688 A 71 73 81 118.5940 0.427449 A 74 73 81 118.7396 0.433179 A 72 74 73 119.9783 0.354755 A 72 74 75 119.5298 0.355799 A 73 74 75 120.4893 0.434776 A 74 75 76 119.6133 0.355384 A 74 75 77 120.3212 0.436507 A 76 75 77 120.0647 0.355668 A 75 77 78 120.2353 0.355717 A 75 77 79 119.5075 0.436341 A 78 77 79 120.2571 0.355305 A 77 79 80 120.2759 0.355270 A 77 79 81 120.1714 0.437151 A 80 79 81 119.5502 0.356304 A 73 81 79 120.7675 0.435708 A 73 81 82 119.7037 0.355217 A 79 81 82 119.5282 0.357363 A 83 84 85 119.9306 0.354512 A 83 84 91 119.9023 0.355872 A 85 84 91 120.1499 0.435358 A 71 85 84 122.3600 0.430138 A 71 85 87 118.0879 0.430504 A 84 85 87 119.5460 0.433962 A 85 87 86 118.6748 0.354791 A 85 87 88 120.2017 0.435827 A 86 87 88 121.0335 0.355941 A 87 88 90 120.1178 0.436875 A 89 88 90 120.3074 0.355674 A 87 88 89 119.5569 0.356021 A 91 90 93 119.9554 0.355135 A 88 90 91 119.8750 0.435981 A 88 90 93 120.1561 0.355474 A 84 91 90 120.0868 0.436335 A 84 91 92 119.8377 0.355770 A 90 91 92 120.0726 0.355159 D 3 1 0 43 -74.9272 0.001683 D 14 1 0 71 -68.3275 0.001683 D 2 1 0 43 39.1903 0.001683 D 3 1 0 71 73.4200 0.001683 D 2 1 0 71 -172.4626 0.001683 D 3 1 0 2 -114.1174 0.001683 D 14 1 0 2 104.1351 0.001683 D 14 1 0 43 143.3253 0.001683 D 2 1 0 42 -7.1747 0.001683 D 3 1 0 42 -121.2921 0.001683 D 14 1 0 42 96.9604 0.001683 D 94 2 0 43 88.5326 0.001675 D 4 2 0 71 127.2753 0.001675 D 94 2 0 1 -105.4050 0.001675 D 0 2 1 14 -115.9204 0.016759 D 4 2 1 0 -115.0548 0.016759 D 94 2 0 42 64.4358 0.001675 D 94 2 0 71 -92.8050 0.001675 D 4 2 1 3 -12.7321 0.016759 D 1 2 0 42 169.8407 0.001675 D 1 2 0 43 -166.0624 0.001675 D 4 2 0 43 -51.3870 0.001675 D 94 2 1 0 109.2893 0.016759 D 94 2 1 14 -6.6311 0.016759 D 94 2 1 3 -148.3879 0.016759 D 1 2 0 71 12.6000 0.001675 D 0 2 1 3 102.3228 0.016759 D 4 2 1 14 129.0247 0.016759 D 4 2 0 42 -75.4839 0.001675 D 4 2 0 1 114.6754 0.001675 D 13 3 1 0 -136.9444 0.011308 D 7 3 1 14 -117.9521 0.011308 D 12 3 1 14 121.6390 0.011308 D 7 3 1 0 99.1345 0.011308 D 12 3 1 0 -21.2744 0.011308 D 12 3 1 2 -98.9053 0.011308 D 13 3 1 2 145.4246 0.011308 D 13 3 1 14 5.9690 0.011308 D 7 3 1 2 21.5036 0.011308 D 6 4 2 0 -171.3658 0.012034 D 5 4 2 0 -55.3613 0.012034 D 6 4 2 94 47.8937 0.012034 D 5 4 2 1 28.4621 0.012034 D 5 4 2 94 163.8982 0.012034 D 6 4 2 1 -87.5424 0.012034 D 9 5 4 2 67.2088 0.012073 D 8 5 4 6 -60.6760 0.012073 D 9 5 4 6 -177.7884 0.012073 D 8 5 4 2 -175.6788 0.012073 D 7 5 4 2 -53.1925 0.012073 D 7 5 4 6 61.8104 0.012073 D 5 7 3 13 -170.7794 0.011907 D 5 7 3 12 74.4297 0.011907 D 5 7 3 1 -46.6146 0.011907 D 10 7 3 12 -164.2862 0.011907 D 10 7 3 1 74.6695 0.011907 D 10 7 3 13 -49.4953 0.011907 D 11 7 3 1 -168.7580 0.011907 D 3 7 5 4 63.6072 0.012293 D 10 7 5 8 63.3308 0.012293 D 11 7 3 13 67.0772 0.011907 D 11 7 5 4 -175.0270 0.012293 D 3 7 5 9 -56.4348 0.012293 D 3 7 5 8 -174.7605 0.012293 D 11 7 5 9 64.9311 0.012293 D 10 7 5 9 -178.3434 0.012293 D 11 7 3 12 -47.7137 0.011907 D 10 7 5 4 -58.3015 0.012293 D 11 7 5 8 -53.3946 0.012293 D 16 14 1 2 -130.1459 0.013313 D 15 14 1 3 -173.9254 0.013313 D 16 14 1 0 150.6942 0.013313 D 15 14 1 2 44.0396 0.013313 D 16 14 1 3 11.8890 0.013313 D 15 14 1 0 -35.1203 0.013313 D 17 16 14 15 -97.9594 0.010706 D 17 16 14 1 76.5059 0.010706 D 21 16 14 15 79.3969 0.010706 D 21 16 14 1 -106.1378 0.010706 D 18 17 16 21 5.8914 0.025006 D 18 17 16 14 -176.7413 0.025006 D 22 17 16 21 -171.3003 0.025006 D 22 17 16 14 6.0670 0.025006 D 19 18 17 16 -0.0506 0.025126 D 19 18 17 22 177.1562 0.025126 D 23 18 17 16 179.7948 0.025126 D 23 18 17 22 -2.9985 0.025126 D 20 19 18 23 174.1422 0.024903 D 24 19 18 17 175.3590 0.024903 D 20 19 18 17 -6.0112 0.024903 D 24 19 18 23 -4.4877 0.024903 D 21 20 19 18 6.2998 0.025338 D 21 20 19 24 -175.0710 0.025338 D 25 20 19 18 -173.4187 0.025338 D 25 20 19 24 5.2105 0.025338 D 16 21 20 19 -0.5133 0.024900 D 26 21 20 25 0.9138 0.024900 D 26 21 16 17 172.6759 0.025781 D 26 21 20 19 -178.8059 0.024900 D 16 21 20 25 179.2063 0.024900 D 20 21 16 14 177.0973 0.025781 D 20 21 16 17 -5.6104 0.025781 D 26 21 16 14 -4.6165 0.025781 D 29 22 17 16 115.5929 0.012565 D 27 22 17 18 179.7435 0.012565 D 28 22 17 16 -124.6993 0.012565 D 27 22 17 16 -3.0815 0.012565 D 28 22 17 18 58.1257 0.012565 D 29 22 17 18 -61.5821 0.012565 D 40 23 18 17 -101.4795 0.012584 D 39 23 18 19 -161.7039 0.012584 D 39 23 18 17 18.4502 0.012584 D 41 23 18 17 138.7946 0.012584 D 40 23 18 19 78.3664 0.012584 D 41 23 18 19 -41.3595 0.012584 D 37 24 19 20 33.1489 0.012589 D 36 24 19 20 153.0491 0.012589 D 38 24 19 18 91.7774 0.012589 D 36 24 19 18 -28.3218 0.012589 D 37 24 19 18 -148.2220 0.012589 D 38 24 19 20 -86.8517 0.012589 D 33 25 20 19 -88.9245 0.012617 D 35 25 20 19 31.3219 0.012617 D 33 25 20 21 91.3564 0.012617 D 34 25 20 21 -28.3338 0.012617 D 34 25 20 19 151.3853 0.012617 D 35 25 20 21 -148.3972 0.012617 D 30 26 21 16 134.0812 0.013072 D 30 26 21 20 -47.6435 0.013072 D 31 26 21 16 12.1033 0.013072 D 31 26 21 20 -169.6214 0.013072 D 32 26 21 16 -106.1391 0.013072 D 32 26 21 20 72.1362 0.013072 D 46 43 0 71 -40.0011 0.001653 D 45 43 0 71 84.1350 0.001653 D 44 43 0 71 -162.8434 0.001653 D 44 43 0 42 33.2281 0.001653 D 44 43 0 1 -13.2911 0.001653 D 46 43 0 42 156.0704 0.001653 D 46 43 0 1 109.5512 0.001653 D 46 43 0 2 139.2222 0.001653 D 45 43 0 42 -79.7935 0.001653 D 44 43 0 2 16.3799 0.001653 D 45 43 0 1 -126.3127 0.001653 D 45 43 0 2 -96.6417 0.001653 D 47 46 43 0 -173.4672 0.014248 D 48 46 43 44 65.9797 0.014248 D 47 46 43 45 62.4623 0.014248 D 52 46 43 0 70.1368 0.014248 D 48 46 43 45 -179.0989 0.014248 D 47 46 43 44 -52.4591 0.014248 D 52 46 43 44 -168.8551 0.014248 D 48 46 43 0 -55.0284 0.014248 D 52 46 43 45 -53.9337 0.014248 D 49 48 46 47 57.1938 0.012101 D 49 48 46 52 175.7622 0.012101 D 49 48 46 43 -60.7854 0.012101 D 50 48 46 43 58.6257 0.012101 D 50 48 46 47 176.6050 0.012101 D 50 48 46 52 -64.8266 0.012101 D 51 48 46 52 55.9362 0.012101 D 51 48 46 43 179.3885 0.012101 D 51 48 46 47 -62.6322 0.012101 D 55 52 46 47 -73.0550 0.014901 D 55 52 46 48 167.4405 0.014901 D 55 52 46 43 43.8851 0.014901 D 63 52 46 43 -47.4690 0.014901 D 63 52 46 47 -164.4091 0.014901 D 63 52 46 48 76.0864 0.014901 D 53 52 46 48 -101.5353 0.014901 D 53 52 46 43 134.9093 0.014901 D 53 52 46 47 17.9692 0.014901 D 54 53 52 46 -4.1690 0.024301 D 54 53 52 55 119.0001 0.024301 D 54 53 52 63 177.8359 0.024301 D 55 53 52 46 -123.1691 0.024301 D 55 53 52 63 58.8358 0.024301 D 65 53 52 46 178.2388 0.024301 D 65 53 52 55 -58.5921 0.024301 D 65 53 52 63 0.2437 0.024301 D 56 55 52 63 86.8621 0.003811 D 69 55 53 54 54.8218 0.003696 D 60 55 53 65 -106.6377 0.003696 D 56 55 52 53 -153.6936 0.003811 D 53 55 52 46 119.6223 0.003811 D 58 55 52 53 -109.4051 0.003811 D 60 55 52 53 -67.6794 0.003811 D 60 55 52 63 172.8763 0.003811 D 62 55 52 46 -159.0203 0.003811 D 53 55 52 63 -119.4443 0.003811 D 68 55 53 65 -30.8242 0.003696 D 58 55 52 46 10.2172 0.003811 D 58 55 53 65 -149.9875 0.003696 D 62 55 52 63 -38.0869 0.003811 D 63 55 52 46 -120.9334 0.003811 D 58 55 52 63 131.1506 0.003811 D 56 55 53 52 54.1033 0.003696 D 52 55 53 54 -119.4775 0.003696 D 65 55 52 53 37.3296 0.003811 D 68 55 52 46 -72.8547 0.003811 D 68 55 52 53 167.5230 0.003811 D 68 55 52 63 48.0787 0.003811 D 69 55 52 46 95.2718 0.003811 D 69 55 52 63 -143.7948 0.003811 D 65 55 52 46 156.9519 0.003811 D 52 55 53 65 120.0505 0.003696 D 65 55 52 63 -82.1147 0.003811 D 69 55 52 53 -24.3505 0.003811 D 63 55 53 54 -157.4841 0.003696 D 56 55 53 65 174.1539 0.003696 D 58 55 53 52 89.9619 0.003696 D 56 55 53 54 -65.3742 0.003696 D 63 55 52 53 119.4443 0.003811 D 56 55 52 46 -34.0713 0.003811 D 62 55 53 52 -82.4468 0.003696 D 62 55 52 53 81.3574 0.003811 D 58 55 53 54 -29.5156 0.003696 D 65 55 53 52 -120.0505 0.003696 D 60 55 53 52 133.3118 0.003696 D 65 55 53 54 120.4719 0.003696 D 62 55 53 65 37.6038 0.003696 D 63 55 53 52 -38.0066 0.003696 D 63 55 53 65 82.0440 0.003696 D 69 55 53 52 174.2994 0.003696 D 69 55 53 65 -65.6501 0.003696 D 68 55 53 54 89.6477 0.003696 D 60 55 53 54 13.8343 0.003696 D 60 55 52 46 51.9429 0.003811 D 62 55 53 54 158.0757 0.003696 D 68 55 53 52 -150.8747 0.003696 D 68 56 55 53 171.6768 0.003538 D 58 56 55 69 -81.4949 0.003538 D 57 56 55 58 -120.7742 0.003538 D 57 56 55 69 157.7309 0.003538 D 57 56 55 60 -158.2063 0.003538 D 57 56 55 63 13.1193 0.003538 D 57 56 55 65 93.7102 0.003538 D 57 56 55 68 119.8497 0.003538 D 57 56 55 62 54.9244 0.003538 D 58 56 55 53 52.3006 0.003538 D 58 56 55 60 -37.4322 0.003538 D 58 56 55 52 89.5539 0.003538 D 57 56 55 52 -31.2203 0.003538 D 58 56 55 68 -119.3762 0.003538 D 68 56 55 52 -151.0700 0.003538 D 58 56 55 63 133.8934 0.003538 D 57 56 55 53 -68.4735 0.003538 D 58 56 55 62 175.6986 0.003538 D 58 56 55 65 -145.5157 0.003538 D 68 56 55 58 119.3762 0.003538 D 68 56 55 60 81.9440 0.003538 D 68 56 55 62 -64.9252 0.003538 D 68 56 55 63 -106.7304 0.003538 D 68 56 55 65 -26.1395 0.003538 D 68 56 55 69 37.8812 0.003538 D 56 58 55 52 -109.6745 0.003477 D 56 58 55 53 -154.3957 0.003477 D 56 58 55 60 119.8385 0.003477 D 56 58 55 62 -19.2661 0.003477 D 56 58 55 63 -67.2576 0.003477 D 56 58 55 65 166.1435 0.003477 D 56 58 55 68 37.7426 0.003477 D 55 58 56 57 117.7337 0.024621 D 59 58 55 52 11.3821 0.003477 D 59 58 55 53 -33.3391 0.003477 D 60 58 55 63 172.9039 0.003477 D 59 58 55 60 -119.1049 0.003477 D 59 58 55 62 101.7905 0.003477 D 59 58 55 63 53.7990 0.003477 D 59 58 55 65 -72.7999 0.003477 D 59 58 55 68 158.7992 0.003477 D 59 58 55 69 -157.0430 0.003477 D 60 58 55 52 130.4871 0.003477 D 60 58 55 53 85.7658 0.003477 D 60 58 55 56 -119.8385 0.003477 D 59 58 55 56 121.0566 0.003477 D 60 58 55 62 -139.1046 0.003477 D 60 58 55 65 46.3050 0.003477 D 60 58 55 68 -82.0958 0.003477 D 56 58 55 69 81.9004 0.003477 D 60 58 55 69 -37.9381 0.003477 D 55 58 56 68 -58.8706 0.024621 D 59 58 56 55 -121.7983 0.024621 D 59 58 56 57 -4.0645 0.024621 D 59 58 56 68 179.3311 0.024621 D 60 58 56 55 58.5977 0.024621 D 60 58 56 57 176.3314 0.024621 D 60 58 56 68 -0.2730 0.024621 D 69 60 58 59 -179.1741 0.024716 D 58 60 55 53 -112.1150 0.003621 D 58 60 55 56 37.3958 0.003621 D 58 60 55 63 -38.3364 0.003621 D 58 60 55 62 168.0849 0.003621 D 58 60 55 65 -155.7881 0.003621 D 58 60 55 68 81.3599 0.003621 D 69 60 55 68 -37.7284 0.003621 D 61 60 55 52 48.3690 0.003621 D 61 60 55 53 8.4938 0.003621 D 69 60 55 58 -119.0883 0.003621 D 61 60 55 58 120.6088 0.003621 D 61 60 55 62 -71.3063 0.003621 D 61 60 55 63 82.2724 0.003621 D 61 60 55 65 -35.1793 0.003621 D 61 60 55 68 -158.0313 0.003621 D 61 60 55 69 -120.3029 0.003621 D 69 60 55 52 168.6718 0.003621 D 69 60 55 53 128.7967 0.003621 D 61 60 55 56 158.0047 0.003621 D 69 60 55 56 -81.6925 0.003621 D 69 60 55 62 48.9965 0.003621 D 69 60 55 63 -157.4247 0.003621 D 58 60 55 69 119.0883 0.003621 D 69 60 55 65 85.1236 0.003621 D 55 60 58 56 -58.7370 0.024716 D 55 60 58 59 121.6518 0.024716 D 61 60 58 56 -178.1752 0.024716 D 61 60 58 55 -119.4381 0.024716 D 61 60 58 59 2.2136 0.024716 D 69 60 58 55 59.1742 0.024716 D 58 60 55 52 -72.2399 0.003621 D 69 60 58 56 0.4371 0.024716 D 63 62 55 52 38.1103 0.003972 D 65 62 55 68 130.0150 0.003972 D 63 62 55 56 -72.3329 0.003972 D 63 62 55 58 -56.0896 0.003972 D 65 62 55 56 167.9993 0.003972 D 63 62 55 65 119.6678 0.003972 D 63 62 55 68 -110.3171 0.003972 D 64 62 55 68 9.2803 0.003972 D 64 62 55 52 157.7078 0.003972 D 64 62 55 53 -158.2094 0.003972 D 64 62 55 56 47.2646 0.003972 D 64 62 55 58 63.5079 0.003972 D 64 62 55 60 -66.0829 0.003972 D 64 62 55 63 119.5975 0.003972 D 63 62 55 69 -153.1987 0.003972 D 64 62 55 65 -120.7347 0.003972 D 64 62 55 69 -33.6012 0.003972 D 65 62 55 52 -81.5576 0.003972 D 63 62 55 60 174.3196 0.003972 D 65 62 55 53 -37.4748 0.003972 D 65 62 55 58 -175.7574 0.003972 D 65 62 55 60 54.6518 0.003972 D 63 62 55 53 82.1931 0.003972 D 65 62 55 63 -119.6678 0.003972 D 65 62 55 69 87.1335 0.003972 D 55 63 52 46 122.9029 0.022801 D 55 63 52 53 -59.1351 0.022801 D 71 63 62 55 123.0924 0.023528 D 62 63 52 53 -0.4552 0.022801 D 62 63 52 55 58.6800 0.022801 D 71 63 52 46 -0.2765 0.022801 D 71 63 52 53 177.6854 0.022801 D 71 63 52 55 -123.1794 0.022801 D 52 63 55 53 37.7061 0.003833 D 71 63 55 65 -161.0273 0.003833 D 52 63 55 58 -72.2027 0.003833 D 52 63 55 60 -38.9623 0.003833 D 71 63 55 56 5.6894 0.003833 D 52 63 55 65 81.5635 0.003833 D 52 63 55 68 -155.4803 0.003833 D 52 63 55 69 168.3431 0.003833 D 62 63 55 52 -119.1294 0.003833 D 62 63 55 53 -81.4233 0.003833 D 62 63 55 56 129.1508 0.003833 D 62 63 55 58 168.6679 0.003833 D 62 63 55 60 -158.0917 0.003833 D 62 63 55 65 -37.5659 0.003833 D 62 63 55 68 85.3903 0.003833 D 62 63 55 69 49.2137 0.003833 D 71 63 55 52 117.4092 0.003833 D 52 63 55 62 119.1294 0.003833 D 71 63 55 53 155.1153 0.003833 D 71 63 55 58 45.2065 0.003833 D 71 63 55 60 78.4469 0.003833 D 52 63 55 56 -111.7198 0.003833 D 71 63 55 62 -123.4614 0.003833 D 71 63 55 68 -38.0711 0.003833 D 71 63 55 69 -74.2477 0.003833 D 52 63 62 55 -58.8882 0.023528 D 52 63 62 64 -176.7913 0.023528 D 52 63 62 65 0.4975 0.023528 D 55 63 62 64 -117.9031 0.023528 D 62 63 52 46 -178.4171 0.022801 D 55 63 62 65 59.3857 0.023528 D 71 63 62 64 5.1893 0.023528 D 71 63 62 65 -177.5219 0.023528 D 55 65 53 52 58.4203 0.025106 D 55 65 53 54 -119.1513 0.025106 D 62 65 53 52 0.0647 0.025106 D 55 65 62 64 118.1343 0.025253 D 62 65 53 55 -58.3556 0.025106 D 66 65 53 52 176.9643 0.025106 D 53 65 62 55 58.7789 0.025253 D 66 65 53 55 118.5440 0.025106 D 53 65 55 52 -37.4880 0.003727 D 66 65 55 62 119.8824 0.003727 D 53 65 55 58 58.7581 0.003727 D 53 65 55 60 90.0519 0.003727 D 53 65 55 62 -119.8034 0.003727 D 53 65 55 63 -81.9313 0.003727 D 53 65 55 68 171.6609 0.003727 D 53 65 55 69 132.6544 0.003727 D 62 65 55 52 82.3155 0.003727 D 62 65 55 53 119.8034 0.003727 D 62 65 55 56 -47.2048 0.003727 D 62 65 55 58 178.5615 0.003727 D 62 65 55 60 -150.1446 0.003727 D 62 65 55 63 37.8721 0.003727 D 62 65 55 68 -68.5357 0.003727 D 62 65 55 69 -107.5421 0.003727 D 66 65 55 52 -157.8021 0.003727 D 66 65 55 53 -120.3142 0.003727 D 66 65 55 56 72.6776 0.003727 D 66 65 55 58 -61.5561 0.003727 D 53 65 55 56 -167.0082 0.003727 D 66 65 55 60 -30.2622 0.003727 D 66 65 55 63 157.7545 0.003727 D 66 65 55 68 51.3467 0.003727 D 66 65 53 54 -0.6072 0.025106 D 66 65 55 69 12.3403 0.003727 D 53 65 62 63 -0.3501 0.025253 D 53 65 62 64 176.9132 0.025253 D 62 65 53 54 -177.5069 0.025106 D 55 65 62 63 -59.1289 0.025253 D 66 65 62 55 -118.1220 0.025253 D 66 65 62 63 -177.2509 0.025253 D 66 65 62 64 0.0123 0.025253 D 56 68 55 52 57.4142 0.003691 D 56 68 55 53 -161.8954 0.003691 D 56 68 55 58 -37.6332 0.003691 D 56 68 55 60 -81.5270 0.003691 D 67 68 56 57 0.8757 0.024768 D 56 68 55 63 90.3585 0.003691 D 56 68 55 65 173.0337 0.003691 D 69 68 55 65 -67.7537 0.003691 D 67 68 55 52 -62.5333 0.003691 D 67 68 55 53 78.1572 0.003691 D 69 68 55 58 81.5794 0.003691 D 67 68 55 58 -157.5806 0.003691 D 67 68 55 60 158.5256 0.003691 D 67 68 55 62 13.6510 0.003691 D 67 68 55 63 -29.5890 0.003691 D 67 68 55 65 53.0863 0.003691 D 67 68 55 69 120.8400 0.003691 D 69 68 55 52 176.6267 0.003691 D 69 68 55 53 -42.6829 0.003691 D 67 68 55 56 -119.9474 0.003691 D 69 68 55 56 119.2125 0.003691 D 69 68 55 60 37.6855 0.003691 D 69 68 55 62 -107.1891 0.003691 D 56 68 55 69 -119.2125 0.003691 D 69 68 55 63 -150.4290 0.003691 D 55 68 56 57 -117.3869 0.024768 D 55 68 56 58 59.2387 0.024768 D 56 68 55 62 133.5984 0.003691 D 67 68 56 55 118.2626 0.024768 D 67 68 56 58 177.5014 0.024768 D 69 68 56 55 -59.2349 0.024768 D 69 68 56 57 -176.6218 0.024768 D 69 68 56 58 0.0038 0.024768 D 60 69 55 52 -51.4206 0.003713 D 70 69 68 56 177.7183 0.024779 D 60 69 55 56 81.6816 0.003713 D 60 69 55 58 37.8031 0.003713 D 60 69 68 55 -59.2690 0.024779 D 60 69 55 63 174.0841 0.003713 D 60 69 55 65 -110.0512 0.003713 D 60 69 55 68 119.4581 0.003713 D 68 69 55 52 -170.8787 0.003713 D 68 69 55 53 168.7372 0.003713 D 68 69 55 56 -37.7766 0.003713 D 68 69 60 55 59.1494 0.024785 D 68 69 55 60 -119.4581 0.003713 D 68 69 55 62 87.5976 0.003713 D 70 69 55 65 10.1989 0.003713 D 68 69 55 65 130.4906 0.003713 D 70 69 55 52 68.8295 0.003713 D 70 69 55 53 48.4454 0.003713 D 70 69 55 56 -158.0684 0.003713 D 70 69 55 58 158.0532 0.003713 D 70 69 55 60 120.2501 0.003713 D 70 69 55 62 -32.6942 0.003713 D 68 69 55 63 54.6259 0.003713 D 70 69 55 63 -65.6658 0.003713 D 70 69 55 68 -120.2918 0.003713 D 55 69 60 58 -59.5841 0.024785 D 68 69 55 58 -81.6550 0.003713 D 55 69 60 61 119.0270 0.024785 D 68 69 60 58 -0.4347 0.024785 D 68 69 60 61 178.1764 0.024785 D 70 69 60 55 -118.3061 0.024785 D 70 69 60 58 -177.8903 0.024785 D 70 69 60 61 0.7208 0.024785 D 55 69 68 56 59.5359 0.024779 D 60 69 55 62 -152.9442 0.003713 D 55 69 68 67 -117.9308 0.024779 D 60 69 68 56 0.2668 0.024779 D 60 69 68 67 -177.1999 0.024779 D 60 69 55 53 -71.8047 0.003713 D 70 69 68 55 118.1825 0.024779 D 70 69 68 67 0.2516 0.024779 D 63 71 0 1 -175.7089 0.001792 D 63 71 0 2 175.9471 0.001792 D 63 71 0 42 62.7115 0.001792 D 63 71 0 43 -5.1497 0.001792 D 73 71 0 1 -57.0616 0.001792 D 85 71 63 52 150.0018 0.004369 D 73 71 0 42 -178.6412 0.001792 D 73 71 0 43 113.4976 0.001792 D 85 71 0 1 66.7108 0.001792 D 85 71 0 2 58.3669 0.001792 D 85 71 0 42 -54.8687 0.001792 D 85 71 0 43 -122.7300 0.001792 D 0 71 63 52 24.4478 0.004369 D 0 71 63 55 -64.9447 0.004369 D 0 71 63 62 -157.8285 0.004369 D 73 71 63 52 -104.4161 0.004369 D 73 71 63 55 166.1914 0.004369 D 73 71 0 2 -65.4055 0.001792 D 73 71 63 62 73.3076 0.004369 D 85 71 63 55 60.6093 0.004369 D 85 71 63 62 -32.2746 0.004369 D 74 73 71 0 -109.9418 0.003664 D 74 73 71 63 15.2477 0.003664 D 74 73 71 85 120.0402 0.003664 D 81 73 71 0 66.0926 0.003664 D 81 73 71 63 -168.7179 0.003664 D 81 73 71 85 -63.9254 0.003664 D 72 74 73 71 -4.3808 0.026368 D 72 74 73 81 179.5903 0.026368 D 75 74 73 71 176.1976 0.026368 D 75 74 73 81 0.1687 0.026368 D 76 75 74 72 0.4872 0.027356 D 76 75 74 73 179.9114 0.027356 D 77 75 74 72 -179.1982 0.027356 D 77 75 74 73 0.2259 0.027356 D 78 77 75 74 179.9028 0.027632 D 78 77 75 76 0.2188 0.027632 D 79 77 75 74 -0.1812 0.027632 D 79 77 75 76 -179.8652 0.027632 D 80 79 77 75 -179.6885 0.027234 D 80 79 77 78 0.2274 0.027234 D 81 79 77 75 -0.2610 0.027234 D 81 79 77 78 179.6549 0.027234 D 79 81 73 71 -176.8018 0.026194 D 79 81 73 74 -0.6139 0.026194 D 82 81 73 71 2.9097 0.026194 D 82 81 73 74 179.0976 0.026194 D 73 81 79 77 0.6653 0.028245 D 73 81 79 80 -179.9031 0.028245 D 82 81 79 77 -179.0467 0.028245 D 82 81 79 80 0.3849 0.028245 D 84 85 71 0 -164.3214 0.003806 D 84 85 71 63 71.6290 0.003806 D 84 85 71 73 -32.3174 0.003806 D 87 85 71 0 16.5778 0.003806 D 87 85 71 63 -107.4719 0.003806 D 87 85 71 73 148.5817 0.003806 D 71 85 84 83 3.8776 0.026429 D 71 85 84 91 -177.6340 0.026429 D 87 85 84 83 -177.0342 0.026429 D 87 85 84 91 1.4541 0.026429 D 86 87 85 71 -5.8560 0.026696 D 86 87 85 84 175.0170 0.026696 D 88 87 85 71 177.5573 0.026696 D 88 87 85 84 -1.5696 0.026696 D 89 88 87 85 178.9247 0.027801 D 89 88 87 86 2.4197 0.027801 D 90 88 87 85 0.4561 0.027801 D 90 88 87 86 -176.0488 0.027801 D 91 90 88 87 0.7813 0.027463 D 91 90 88 89 -177.6757 0.027463 D 93 90 88 87 179.4454 0.027463 D 93 90 88 89 0.9884 0.027463 D 90 91 84 83 178.2628 0.027728 D 90 91 84 85 -0.2260 0.027728 D 92 91 84 83 -1.1201 0.027728 D 92 91 84 85 -179.6089 0.027728 D 84 91 90 88 -0.8958 0.027136 D 84 91 90 93 -179.5625 0.027136 D 92 91 90 88 178.4856 0.027136 D 92 91 90 93 -0.1811 0.027136 D 104 101 98 95 179.0000 0.011891 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8847.5971028752 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 2.300e-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 0.340 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8847.7021354787 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 2.300e-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 0.158 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8852.7461804679 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 2.300e-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 0.343 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8851.9557514541 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8858.1239545706 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 2.300e-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 0.340 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8857.2354641252 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8864.4135041113 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8864.4553469554 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 2.300e-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 0.340 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8872.5309105515 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 2.301e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8872.8403300865 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 2.300e-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 0.157 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8881.3182663912 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 2.300e-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 0.341 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8881.6070608992 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 2.300e-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 0.343 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8889.5980087805 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8885.4994271720 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 2.300e-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 0.158 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8891.8974983626 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 2.299e-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 0.340 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8883.4569805798 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 2.299e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8887.4399803091 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 2.299e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8877.3876517882 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 2.299e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8879.1507406815 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 2.298e-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 0.154 sec Total time needed 0.336 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8872.9076029499 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 2.298e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8872.9312624914 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 2.298e-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 0.153 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8867.6324959839 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 2.298e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8866.2589400595 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 2.298e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8861.7848754319 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 2.299e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8859.4265063601 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 2.299e-06 Time for diagonalization 0.197 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.153 sec Total time needed 0.359 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8855.9304345461 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8853.0128225788 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8852.8995168559 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 2.300e-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 0.157 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8849.6204882091 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 2.301e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8851.2881113697 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8847.8768659235 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 2.301e-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 0.341 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8848.1501856378 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 2.301e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8845.0673977172 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 2.301e-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 0.337 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8844.0796050427 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 2.301e-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 0.156 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8841.6062776598 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 2.301e-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 0.338 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8840.8297378424 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8838.9725957957 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8838.9689092633 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 2.300e-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 0.159 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8837.9936851559 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8838.0458266443 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 2.301e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8838.1348045388 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 2.301e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8838.7655836146 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 2.301e-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 0.159 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8840.0318723963 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 2.301e-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 0.339 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8840.5009685647 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 2.301e-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 0.159 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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8843.0233436492 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8843.0731995744 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8846.8272212882 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 2.300e-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_r_rotate_scan2 HFTyp RHF Charge 0 Mult 1 NEL 406 Dim 1179 ENuc 8846.9350119448 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 2.300e-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 0.342 sec 77 6 6 6 6 6 1 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 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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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 C H H C H H C H H C H H H -0.565869 -0.156521 -0.191299 -0.276004 -0.196463 -0.285215 0.165290 -0.284637 0.154427 0.162925 0.153525 0.151956 0.171883 0.169436 0.247118 -0.587951 -0.045780 -0.063501 -0.078219 -0.074873 -0.078078 -0.063427 -0.410283 -0.415501 -0.417142 -0.415536 -0.412483 0.176112 0.166027 0.169703 0.166031 0.179946 0.171711 0.170223 0.168813 0.167250 0.167849 0.167945 0.170999 0.167691 0.170556 0.167847 0.132486 -0.365748 0.300362 0.293366 -0.105986 0.169265 -0.418022 0.161389 0.171498 0.165343 -0.076226 -0.146279 0.182020 -0.064549 -0.171360 0.181740 -0.178823 0.177333 -0.161326 0.178703 -0.154362 -0.264875 0.183679 -0.148897 0.180302 0.182752 -0.158349 -0.157788 0.178877 1.041943 0.182384 -0.266144 -0.171225 -0.170838 0.173005 -0.169363 0.172968 -0.168196 0.173703 -0.166810 0.181521 0.178467 -0.167651 -0.270144 0.194298 -0.161842 -0.169975 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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 C H H C H H C H H C H H H -0.565557 -0.156250 -0.193627 -0.275946 -0.194767 -0.285206 0.165360 -0.284632 0.154543 0.162865 0.153564 0.151978 0.171932 0.169439 0.247192 -0.587922 -0.045834 -0.063505 -0.078180 -0.074847 -0.078082 -0.063416 -0.410291 -0.415503 -0.417156 -0.415532 -0.412471 0.176146 0.166046 0.169717 0.166043 0.179957 0.171700 0.170222 0.168820 0.167253 0.167856 0.167952 0.171006 0.167703 0.170558 0.167844 0.131847 -0.363881 0.296801 0.293443 -0.105512 0.169312 -0.417972 0.161334 0.171534 0.165385 -0.076114 -0.146328 0.182034 -0.064607 -0.171247 0.181743 -0.178830 0.177353 -0.161347 0.178709 -0.154312 -0.264879 0.183667 -0.148863 0.180305 0.182731 -0.158329 -0.157775 0.178878 1.042136 0.182386 -0.266179 -0.171177 -0.170813 0.173006 -0.169322 0.172978 -0.168168 0.173704 -0.166790 0.181578 0.178466 -0.167617 -0.270200 0.194299 -0.161855 -0.169944 0.173631 -0.163424 -0.170513 0.173180 0.172859 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103 104 105 106 107 Ir C C C C C H 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 C H H C H H C H H C H H H -0.565868 -0.156297 -0.193332 -0.275929 -0.194375 -0.285416 0.165244 -0.284650 0.154477 0.162813 0.153539 0.151929 0.171902 0.169400 0.247164 -0.587998 -0.045841 -0.063505 -0.078185 -0.074856 -0.078094 -0.063429 -0.410309 -0.415507 -0.417159 -0.415532 -0.412485 0.176151 0.166041 0.169703 0.166043 0.179966 0.171690 0.170220 0.168815 0.167252 0.167855 0.167951 0.171003 0.167706 0.170556 0.167840 0.131589 -0.364699 0.299492 0.293207 -0.105624 0.169285 -0.417998 0.161317 0.171528 0.165368 -0.076135 -0.146367 0.182026 -0.064626 -0.171246 0.181760 -0.178842 0.177311 -0.161377 0.178706 -0.154292 -0.264876 0.183658 -0.148866 0.180297 0.182730 -0.158357 -0.157794 0.178876 1.042082 0.182376 -0.266191 -0.171192 -0.170826 0.172998 -0.169341 0.172972 -0.168177 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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 C H H C H H C H H C H H H -0.565467 -0.156565 -0.191529 -0.275967 -0.194878 -0.285481 0.165246 -0.284618 0.154258 0.162922 0.153493 0.151907 0.171885 0.169369 0.247110 -0.588013 -0.045867 -0.063480 -0.078196 -0.074872 -0.078101 -0.063471 -0.410334 -0.415509 -0.417152 -0.415529 -0.412518 0.176157 0.166026 0.169690 0.166047 0.179955 0.171693 0.170224 0.168800 0.167252 0.167856 0.167951 0.170998 0.167710 0.170556 0.167837 0.132866 -0.365852 0.300393 0.293406 -0.106037 0.169283 -0.417971 0.161374 0.171526 0.165335 -0.076212 -0.146374 0.182031 -0.064644 -0.171298 0.181774 -0.178833 0.177336 -0.161389 0.178706 -0.154226 -0.264898 0.183660 -0.148852 0.180300 0.182743 -0.158375 -0.157793 0.178879 1.041901 0.182360 -0.266215 -0.171206 -0.170839 0.172991 -0.169366 0.172968 -0.168190 0.173689 -0.166763 0.181557 0.178459 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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 C H H C H H C H H C H H H -0.564860 -0.156382 -0.193443 -0.275974 -0.195330 -0.285366 0.165683 -0.284541 0.154372 0.163002 0.153554 0.152002 0.171905 0.169423 0.247152 -0.587773 -0.045894 -0.063432 -0.078182 -0.074857 -0.078074 -0.063491 -0.410287 -0.415502 -0.417138 -0.415516 -0.412535 0.176157 0.166047 0.169715 0.166073 0.179887 0.171739 0.170236 0.168797 0.167258 0.167863 0.167959 0.171002 0.167720 0.170571 0.167843 0.131569 -0.365788 0.300312 0.293410 -0.106017 0.169296 -0.417951 0.161393 0.171507 0.165340 -0.076225 -0.146352 0.182046 -0.064638 -0.171273 0.181801 -0.178794 0.177334 -0.161366 0.178708 -0.154206 -0.264892 0.183674 -0.148838 0.180311 0.182754 -0.158355 -0.157778 0.178876 1.042009 0.182378 -0.266173 -0.171161 -0.170809 0.173012 -0.169312 0.172983 -0.168163 0.173709 -0.166735 0.181483 0.178497 -0.167585 -0.270264 0.194342 -0.161899 -0.169912 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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 C H H C H H C H H C H H H 17.4759 5.4066 6.9559 6.3720 5.9247 6.2887 0.8468 6.2291 0.8222 0.8525 0.8664 0.8292 0.7863 0.8088 6.4452 8.3825 5.8276 5.8332 5.8449 5.7652 5.8697 5.7222 6.7202 6.7731 6.7576 6.7601 6.8140 0.7630 0.7954 0.8050 0.7854 0.7404 0.7945 0.7966 0.7893 0.7960 0.7935 0.7942 0.7925 0.7847 0.7952 0.7980 0.9201 7.8013 0.6029 0.6618 6.0423 0.7968 6.5138 0.8145 0.8071 0.8229 5.8394 6.1487 0.7889 26.3113 6.2273 0.8103 6.1629 0.7695 6.1957 0.7934 6.0649 6.2432 0.7955 6.2042 0.7977 0.8049 6.1159 6.1708 0.7906 14.5383 0.8104 6.2826 6.0349 6.2080 0.8134 6.1896 0.8148 6.2099 0.8101 6.0231 0.8593 0.7883 6.0686 6.3481 0.8184 6.0440 6.1947 0.8111 6.2008 6.1893 0.8133 0.8166 0.6841 6.4177 0.8358 0.8263 6.2884 0.8313 0.8208 6.2763 0.8292 0.8391 6.5476 0.8229 0.8283 0.8419 17.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 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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 C H H C H H C H H C H H H -0.482759 0.597771 -0.943329 -0.369766 0.070329 -0.295798 0.154246 -0.225574 0.178966 0.146675 0.132815 0.170449 0.215025 0.191508 -0.443239 -0.382184 0.173880 0.166323 0.155023 0.235017 0.129083 0.277550 -0.720288 -0.773047 -0.757835 -0.760430 -0.813922 0.236978 0.204663 0.194996 0.214220 0.261354 0.205311 0.203311 0.210641 0.204021 0.206566 0.205769 0.207584 0.215333 0.204766 0.201962 0.073814 -0.797233 0.395822 0.336338 -0.044978 0.203395 -0.511314 0.185374 0.191539 0.177329 0.164618 -0.148882 0.211114 -0.311574 -0.224646 0.190465 -0.166442 0.230044 -0.193148 0.206824 -0.065162 -0.245014 0.204668 -0.204831 0.202278 0.195187 -0.117503 -0.171530 0.209365 0.462189 0.189357 -0.284116 -0.035061 -0.207773 0.186574 -0.189796 0.185169 -0.209562 0.189846 -0.024177 0.142238 0.211774 -0.068357 -0.349554 0.180505 -0.042315 -0.195182 0.188889 -0.200955 -0.188986 0.186648 0.183354 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101 102 103 104 105 106 107 Ir C C C C C H 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 C H H C H H C H H C H H H -0.471252 0.591268 -0.942945 -0.368645 0.084337 -0.298890 0.153565 -0.223369 0.179473 0.146433 0.132627 0.170332 0.215209 0.191502 -0.442287 -0.382349 0.173850 0.166401 0.154982 0.234696 0.129177 0.277457 -0.720224 -0.772951 -0.757858 -0.760305 -0.813831 0.237248 0.204687 0.195009 0.214177 0.261483 0.205300 0.203291 0.210636 0.204020 0.206570 0.205767 0.207590 0.215325 0.204760 0.201953 0.071218 -0.794868 0.389721 0.335167 -0.050605 0.202791 -0.511830 0.185268 0.191218 0.177414 0.172022 -0.149147 0.211276 -0.311813 -0.225538 0.189752 -0.165523 0.230593 -0.193462 0.206836 -0.065396 -0.245470 0.204624 -0.204630 0.202312 0.195121 -0.116978 -0.171671 0.209355 0.460209 0.189345 -0.284062 -0.035165 -0.207727 0.186570 -0.189747 0.185170 -0.209664 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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 H 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 C H H C H H C H H C H H H -0.465253 0.592036 -0.947593 -0.369382 0.096245 -0.302413 0.152995 -0.221299 0.179360 0.147005 0.132470 0.170366 0.215564 0.191294 -0.441699 -0.382653 0.172603 0.167415 0.154619 0.234734 0.129103 0.277984 -0.720147 -0.772940 -0.757891 -0.760458 -0.814102 0.237519 0.204698 0.195009 0.214172 0.261583 0.205301 0.203290 0.210641 0.204025 0.206574 0.205767 0.207596 0.215329 0.204763 0.201947 0.070812 -0.795021 0.387158 0.338178 -0.054886 0.202661 -0.512465 0.184981 0.191176 0.177385 0.176568 -0.148885 0.211310 -0.312041 -0.225052 0.189045 -0.165947 0.231444 -0.194037 0.206727 -0.065795 -0.245278 0.204600 -0.204195 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C C H 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 C H H C H H C H H C H H H -0.467314 0.593215 -0.975947 -0.368045 0.105418 -0.300867 0.154091 -0.223836 0.178119 0.147772 0.132911 0.170305 0.213293 0.191180 -0.444722 -0.382765 0.171900 0.167730 0.153754 0.235037 0.129121 0.278616 -0.719788 -0.772990 -0.757710 -0.760496 -0.813876 0.236988 0.204609 0.195011 0.214084 0.261561 0.205338 0.203287 0.210634 0.204035 0.206584 0.205775 0.207590 0.215393 0.204791 0.201947 0.075197 -0.799833 0.393739 0.337972 -0.053497 0.203037 -0.512675 0.184953 0.191972 0.177544 0.172020 -0.148955 0.211384 -0.312363 -0.225569 0.189998 -0.165039 0.230773 -0.194119 0.206839 -0.065171 -0.242460 0.204336 -0.204559 0.202296 0.195204 -0.117487 -0.171398 0.209405 0.463758 0.189307 -0.284103 -0.034963 -0.207807 0.186574 -0.189783 0.185193 -0.209659 0.189735 -0.024113 0.142385 0.211788 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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 H 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 C H H C H H C H H C H H H -0.464865 0.591129 -0.979416 -0.368014 0.102146 -0.296755 0.154359 -0.224341 0.178918 0.147775 0.133029 0.170265 0.212798 0.190972 -0.445480 -0.382687 0.171768 0.167634 0.154113 0.234678 0.129626 0.278233 -0.719874 -0.772990 -0.757712 -0.760541 -0.814032 0.237304 0.204597 0.195013 0.214077 0.261430 0.205357 0.203298 0.210634 0.204037 0.206584 0.205775 0.207585 0.215382 0.204796 0.201950 0.076893 -0.799922 0.393101 0.338265 -0.055303 0.203122 -0.513552 0.185028 0.192504 0.177516 0.172607 -0.148323 0.211394 -0.312602 -0.226255 0.190039 -0.163205 0.230625 -0.195576 0.206700 -0.064938 -0.241077 0.204279 -0.204685 0.202312 0.195245 -0.117580 -0.170794 0.209468 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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 H 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 C H H C H H C H H C H H H -0.463392 0.589039 -0.976128 -0.368750 0.104336 -0.292852 0.154722 -0.225367 0.179702 0.147475 0.133187 0.170363 0.212506 0.190823 -0.445201 -0.382735 0.171528 0.167723 0.154590 0.234548 0.129721 0.277957 -0.720852 -0.772940 -0.757708 -0.760512 -0.813979 0.237905 0.204617 0.195026 0.214086 0.261265 0.205385 0.203308 0.210631 0.204037 0.206583 0.205776 0.207581 0.215337 0.204799 0.201953 0.076286 -0.802266 0.396239 0.338133 -0.050002 0.203261 -0.513392 0.185001 0.192840 0.177266 0.169861 -0.148850 0.211276 -0.312302 -0.226083 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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 C H H C H H C H H C H H H -0.474834 0.593090 -0.946325 -0.371445 0.097267 -0.294437 0.156114 -0.226657 0.177690 0.148077 0.132694 0.170521 0.212816 0.190886 -0.442154 -0.382832 0.171363 0.168573 0.155222 0.234281 0.129673 0.277586 -0.721670 -0.772694 -0.757522 -0.760458 -0.814005 0.237753 0.204623 0.194986 0.214125 0.261030 0.205417 0.203320 0.210625 0.204028 0.206563 0.205774 0.207559 0.215282 0.204775 0.201954 0.086115 -0.802551 0.397710 0.337832 -0.042808 0.203396 -0.513359 0.184954 0.193052 0.177042 0.164268 -0.149837 0.211216 -0.311844 -0.225932 0.189834 -0.163011 0.230697 -0.195798 0.206656 -0.064367 -0.244741 0.204205 -0.204411 0.202319 0.195287 -0.117743 -0.170718 0.209434 0.462423 0.189248 -0.286434 -0.034230 -0.208055 0.186562 -0.189660 0.185166 -0.209981 0.189712 -0.023436 0.142175 0.211746 -0.067909 -0.351154 0.181723 -0.041916 -0.195458 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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 H 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 C H H C H H C H H C H H H -0.479047 0.592704 -0.945059 -0.370566 0.088179 -0.293580 0.154079 -0.225941 0.176618 0.147930 0.132523 0.170553 0.213076 0.190991 -0.441718 -0.382681 0.171188 0.168577 0.155341 0.234003 0.129577 0.277896 -0.721447 -0.772626 -0.757455 -0.760436 -0.813660 0.237404 0.204695 0.194982 0.214140 0.260878 0.205430 0.203332 0.210624 0.204023 0.206558 0.205775 0.207553 0.215290 0.204772 0.201959 0.087534 -0.801951 0.397331 0.337959 -0.042671 0.203407 -0.513258 0.185006 0.192935 0.177064 0.163097 -0.149965 0.211229 -0.311885 -0.225787 0.189785 -0.163294 0.230682 -0.195703 0.206658 -0.064373 -0.243715 0.204187 -0.204420 0.202309 0.195304 -0.117837 -0.170709 0.209422 0.461113 0.189254 -0.285761 -0.034453 -0.208028 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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 H 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 C H H C H H C H H C H H H -0.479362 0.590560 -0.946872 -0.370249 0.092216 -0.294536 0.151993 -0.224635 0.176877 0.147600 0.132486 0.170616 0.213287 0.190995 -0.441713 -0.382590 0.170807 0.168640 0.155153 0.233805 0.129699 0.278209 -0.721171 -0.772622 -0.757397 -0.760309 -0.813640 0.237330 0.204746 0.194976 0.214182 0.260713 0.205446 0.203337 0.210624 0.204019 0.206554 0.205776 0.207547 0.215288 0.204773 0.201963 0.086970 -0.801266 0.396991 0.338170 -0.043847 0.203406 -0.513265 0.185136 0.192845 0.177061 0.163391 -0.149866 0.211240 -0.311905 -0.225903 0.189765 -0.163471 0.230671 -0.195598 0.206658 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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 C H H C H H C H H C H H H -0.469578 0.590188 -0.971402 -0.370508 0.105905 -0.294468 0.153198 -0.224084 0.178488 0.147434 0.133160 0.170614 0.213209 0.190941 -0.444395 -0.382361 0.171692 0.167619 0.155454 0.234014 0.129929 0.277979 -0.721085 -0.772607 -0.757397 -0.760248 -0.813620 0.237641 0.204751 0.195026 0.214318 0.260248 0.205513 0.203357 0.210638 0.204014 0.206552 0.205794 0.207547 0.215278 0.204787 0.201980 0.077230 -0.801032 0.396949 0.338117 -0.044494 0.203297 -0.513340 0.185276 0.192925 0.177056 0.163171 -0.149284 0.211234 -0.311702 -0.226511 0.189782 -0.163186 0.230542 -0.195605 0.206661 -0.064611 -0.242943 0.204305 -0.204462 0.202306 0.195289 -0.117244 -0.170725 0.209422 0.459997 0.189342 -0.283590 -0.034728 -0.207888 0.186588 -0.189643 0.185194 -0.209720 0.189815 -0.023248 0.141269 0.211757 -0.068085 -0.348875 0.180757 -0.043442 -0.195026 0.188854 -0.200880 -0.188983 0.186689 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99 100 101 102 103 104 105 106 107 Ir C C C C C H 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 C H H C H H C H H C H H H -0.467724 0.595756 -0.972582 -0.371508 0.106544 -0.296394 0.154513 -0.225105 0.178332 0.147610 0.133452 0.170500 0.213050 0.190899 -0.445585 -0.382427 0.171574 0.167568 0.155451 0.234187 0.130027 0.278320 -0.721246 -0.772728 -0.757458 -0.760275 -0.813551 0.237732 0.204667 0.195052 0.214389 0.259920 0.205530 0.203368 0.210646 0.204003 0.206546 0.205799 0.207537 0.215264 0.204789 0.201989 0.075400 -0.801582 0.397164 0.337960 -0.043135 0.203208 -0.513382 0.185213 0.192982 0.177039 0.161979 -0.149267 0.211180 -0.311505 -0.226723 0.189748 -0.162898 0.230480 -0.195656 0.206638 -0.064684 -0.243065 0.204343 -0.204350 0.202301 0.195264 -0.116867 -0.170793 0.209417 0.461704 0.189381 -0.283438 -0.034571 -0.207967 0.186575 -0.189547 0.185186 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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 H 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 C H H C H H C H H C H H H -0.468726 0.599086 -0.970134 -0.371308 0.094530 -0.294754 0.154471 -0.227253 0.177461 0.147833 0.133552 0.170513 0.213000 0.190982 -0.446354 -0.382475 0.171661 0.167505 0.155258 0.234368 0.130190 0.278437 -0.720878 -0.772856 -0.757509 -0.760271 -0.813642 0.237460 0.204634 0.195062 0.214449 0.259654 0.205547 0.203371 0.210659 0.203989 0.206539 0.205804 0.207530 0.215287 0.204791 0.201998 0.077948 -0.801828 0.397251 0.337928 -0.042223 0.203157 -0.513366 0.185244 0.192882 0.177059 0.160828 -0.149244 0.211145 -0.311364 -0.226915 0.189761 -0.162774 0.230465 -0.195674 0.206621 -0.064775 -0.243053 0.204382 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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 H 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 C H H C H H C H H C H H H -0.471789 0.596596 -0.962538 -0.371353 0.081267 -0.291834 0.153651 -0.228633 0.177484 0.147769 0.133505 0.170673 0.213230 0.191121 -0.445999 -0.382527 0.172114 0.166995 0.155084 0.234650 0.130275 0.278067 -0.720387 -0.772951 -0.757533 -0.760238 -0.813732 0.237155 0.204640 0.195046 0.214504 0.259566 0.205551 0.203365 0.210669 0.203979 0.206535 0.205808 0.207527 0.215323 0.204788 0.202000 0.079931 -0.801593 0.397164 0.338021 -0.042158 0.203151 -0.513569 0.185363 0.192887 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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 C H H C H H C H H C H H H -0.478302 0.600140 -0.932301 -0.372305 0.048363 -0.292926 0.153741 -0.227917 0.177059 0.147772 0.133008 0.170688 0.213439 0.191069 -0.444406 -0.382594 0.172092 0.167216 0.155423 0.234362 0.130080 0.277755 -0.720412 -0.772981 -0.757375 -0.760131 -0.813651 0.236916 0.204630 0.194992 0.214475 0.259610 0.205532 0.203362 0.210665 0.203968 0.206519 0.205799 0.207512 0.215323 0.204774 0.201997 0.081808 -0.800937 0.396942 0.338199 -0.042042 0.203205 -0.513899 0.185401 0.192976 0.177011 0.161569 -0.149076 0.211164 -0.311282 -0.226967 0.189741 -0.162958 0.230499 -0.195716 0.206586 -0.064930 -0.243792 0.204390 -0.204332 0.202302 0.195171 -0.116367 -0.170863 0.209380 0.461042 0.189487 -0.283815 -0.034634 -0.208052 0.186562 -0.189601 0.185173 -0.209960 0.189863 -0.023138 0.140757 0.211661 -0.068388 -0.348422 0.181159 -0.043748 -0.194859 0.188895 -0.200788 -0.189290 0.186693 0.183358 0.309956 -0.398091 0.168299 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Ir C C C C C H 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 C H H C H H C H H C H H H -0.480025 0.598611 -0.929603 -0.373192 0.048598 -0.291294 0.153289 -0.227728 0.177421 0.147509 0.133026 0.170759 0.213820 0.191183 -0.444091 -0.382546 0.172506 0.166765 0.155526 0.234588 0.130029 0.277513 -0.720198 -0.773049 -0.757387 -0.760072 -0.813774 0.236893 0.204628 0.194987 0.214524 0.259605 0.205514 0.203353 0.210672 0.203960 0.206516 0.205801 0.207511 0.215333 0.204769 0.201995 0.081836 -0.800768 0.396888 0.338297 -0.042147 0.203205 -0.514002 0.185512 0.192903 0.177008 0.161038 -0.148761 0.211156 -0.311300 -0.227085 0.189702 -0.163102 0.230494 -0.195662 0.206576 -0.065057 -0.243376 0.204437 -0.204296 0.202296 0.195115 -0.116055 -0.170861 0.209360 0.459991 0.189553 -0.283236 -0.034948 -0.207991 0.186565 -0.189626 0.185175 -0.209965 0.189868 -0.023202 0.140712 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H H C C H C C H C C H H H C H H C H H C H H C H H H -0.474857 0.591704 -0.964346 -0.375598 0.101760 -0.290057 0.155118 -0.224817 0.178361 0.147108 0.133644 0.170602 0.214726 0.191434 -0.445536 -0.382294 0.174296 0.165243 0.155683 0.234512 0.130884 0.277007 -0.720244 -0.773119 -0.757839 -0.759956 -0.814525 0.237762 0.204605 0.195095 0.214641 0.259514 0.205458 0.203329 0.210679 0.203964 0.206545 0.205825 0.207550 0.215339 0.204772 0.201998 0.078174 -0.800474 0.397023 0.338011 -0.043143 0.203123 -0.514133 0.185587 0.192892 0.177054 0.160614 -0.148064 0.211178 -0.311757 -0.226690 0.189391 -0.162887 0.230516 -0.195778 0.206528 -0.064856 -0.242704 0.204503 -0.204222 0.202259 0.194968 -0.115661 -0.170627 0.209294 0.459877 0.189681 -0.281841 -0.035317 -0.207906 0.186592 -0.189628 0.185222 -0.209757 0.189909 -0.024296 0.141490 0.211616 -0.069048 -0.347154 0.182011 -0.045051 -0.194420 0.188956 -0.200803 -0.189360 0.186720 0.183356 0.315325 -0.343406 0.157603 0.160660 -0.346004 0.153826 0.172237 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40.3135 40.4718 40.5028 40.5522 40.6149 40.6923 40.7717 40.8340 40.8784 40.9301 40.9955 41.0316 41.1463 41.1749 41.2837 41.3216 41.3664 41.4529 41.5239 41.5497 41.6124 41.6866 41.7507 41.7721 41.8185 41.8903 41.9386 41.9770 42.0743 42.1310 42.1732 42.2671 42.3096 42.3564 42.4517 42.5022 42.5921 42.6623 42.7309 42.7883 42.8561 42.9528 43.0576 43.1071 43.1394 43.1839 43.2607 43.3509 43.3768 43.4880 43.5578 43.5949 43.6705 43.7526 43.8141 43.8770 43.9251 44.0255 44.0982 44.1379 44.2377 44.2661 44.3775 44.4452 44.4725 44.5611 44.5775 44.7183 44.7725 44.7976 44.8627 44.9614 45.0223 45.0923 45.1507 45.1920 45.2299 45.3330 45.4534 45.5128 45.5456 45.6093 45.6420 45.7532 45.8421 45.9420 46.0162 46.0442 46.1411 46.1772 46.3591 46.3602 46.4181 46.5253 46.5994 46.6773 46.7196 46.8246 46.8770 46.9872 47.0317 47.1205 47.1417 47.2345 47.2931 47.3238 47.3875 47.4394 47.4869 47.6495 47.7109 47.7461 47.7849 47.9038 47.9692 48.0607 48.1252 48.1413 48.2333 48.3105 48.3345 48.4335 48.4967 48.5552 48.6752 48.6997 48.7441 48.8578 48.9034 48.9472 49.0173 49.1434 49.1552 49.2693 49.3588 49.4290 49.5161 49.5916 49.7046 49.7813 49.9125 49.9546 50.0095 50.0877 50.2022 50.2989 50.3996 50.4633 50.6001 50.6822 50.7972 50.8055 50.9298 51.1154 51.1683 51.2681 51.3853 51.4905 51.4935 51.7155 51.8883 51.9628 52.1618 52.2547 52.3798 52.5387 52.6826 52.7222 52.9718 53.0124 53.0795 53.2087 53.3311 53.4758 53.5751 53.6297 53.7882 53.9269 53.9723 54.1093 54.1866 54.2537 54.2726 54.4016 54.4591 54.5832 54.9803 55.0727 55.1836 55.2057 55.3382 55.5146 55.6473 55.6642 55.8847 56.0748 56.3381 56.3608 56.5882 56.7173 56.8010 57.0305 57.1221 57.2001 57.4840 57.5573 57.7265 57.9722 58.0103 58.1038 58.1498 58.3556 58.4632 58.5539 58.6375 58.7400 58.8250 58.8685 59.0666 59.1722 59.2441 59.2700 59.3767 59.5292 59.6526 59.8128 59.8576 60.0264 60.0780 60.3069 60.3915 60.4607 60.5499 60.7205 60.7454 60.8816 61.0281 61.1437 61.2891 61.3457 61.4650 61.5978 61.6730 61.7462 61.7842 61.8777 61.9563 62.0351 62.0745 62.2288 62.4145 62.4774 62.5948 62.6316 62.7275 62.7774 62.8932 63.0225 63.1673 63.2314 63.4115 63.5655 63.6101 63.7719 63.7978 64.0166 64.0697 64.0806 64.1798 64.3437 64.4825 64.7983 64.8371 65.1476 65.2114 65.2906 65.3830 65.4112 65.4759 65.6890 65.8423 65.8811 66.0454 66.1174 66.3380 66.4250 66.8875 66.9731 66.9844 67.1727 67.2568 68.0439 68.2496 68.2821 68.3990 68.7764 68.9943 69.1227 69.1498 69.4670 69.5320 69.6399 69.7627 69.8016 69.9149 70.1402 70.1758 70.2408 70.3563 70.3900 70.7008 70.7582 70.9697 71.0845 71.3452 71.4407 71.8494 71.9888 72.1863 72.3132 72.3326 72.4840 72.6930 72.8811 73.1431 73.3758 73.6200 73.6990 73.9018 74.0313 74.3039 74.4905 74.7253 74.7445 74.9040 75.0336 75.2070 75.2949 75.6166 75.9085 76.0388 76.3864 76.6599 76.7062 76.8285 77.1149 77.2910 77.7315 77.8235 78.0740 78.3533 78.5440 78.7359 78.9064 79.3224 79.4621 79.6351 80.0706 80.2776 80.5456 80.8567 81.0177 81.1426 81.2635 81.3543 81.8342 82.0978 82.4042 82.6862 82.8213 82.8930 82.9262 83.0803 83.3891 83.5018 83.7538 83.9606 84.0589 84.0927 84.3820 84.4905 84.5577 84.6688 84.8917 85.0700 85.0886 85.2619 85.4167 85.4802 85.6077 85.9347 86.1348 86.1743 86.3559 86.4473 86.5951 86.6713 86.9835 87.0140 87.5367 87.7153 88.0290 88.3201 88.4518 88.7042 88.8601 88.9899 89.4935 89.6098 90.0569 90.5383 90.9170 91.0132 92.1193 92.4033 92.7122 93.1413 93.8155 94.4422 94.5396 95.0730 96.2931 96.4024 96.5605 97.0435 97.6172 99.6777 101.1561 107.7016 109.8846 112.8453 114.3204 114.4871 119.2975 123.1806 403.6633 575.5165 578.1511 582.8959 585.3887 586.1883 587.9751 588.4660 588.9538 589.3778 590.5946 590.9407 591.3601 591.9216 593.0632 593.3237 594.0791 594.1660 594.4273 594.7883 595.5763 595.9229 596.0549 596.7589 597.1626 597.5597 597.7438 597.9109 598.3633 598.4001 599.1613 599.2534 599.7333 599.8869 600.4426 600.6546 601.0837 601.5841 602.2058 602.5535 603.9601 604.6485 605.1374 605.4978 605.9700 606.0893 609.1649 863.7936 1189.1204 1461.2153 1465.6811 1470.3772 1627.3385 9960.3765 861.5340610000007 AuxInfo=1/0/N:105,25,24,26,23,27,102,99,8,96,6,4,3,20,19,21,18,22,5,2,17,15,16;49,78,91,76,80,89,92,66,75,82,88,85,54,63,47,74,86,53,64,44,72;57,59,69,61,70;56;1;43/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:108IrCCCCCHCHHHHHHC3O1C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHN4HHCHCHHHCCHFeCHCHCHCCHCHHCCHP4HC3C3C3HC3HC3HC3HHC3C3HC3C3HC3C3HHHCHHCHHCHHCHHH/rB:s1;s1s2;s2;s3;s5;s5;s4s6;s6;s6;s8;s8;s4;s4;s2;s15;s15;s17;s18;s19;s20;s17s21;s18;s19;s20;s21;s22;s23;s23;s23;s27;s27;s27;s26;s26;s26;s25;s25;s25;s24;s24;s24;s1;s1;s44;s44;s44;s47;s47;s49;s49;s49;s47;s53;s54;s53s54;s56;s57;s56s57;s59;s56s59;s61;s56;s53s56s63;s63;s54s56s63;s66;;s56s57s68;s56s61s69;s70;s1s64;;s72;s73s74;s75;s76;s76;s78;s78;s80;s74s80;s82;;s84;s72s85;;s86s87;s88;s89;s89;s85s91;s92;s91;s3;s5;s96;s96;s96;s99;s99;s99;s102;s102;s102;s105;s105;s105;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -3625.61961533 8847.59710288 -12473.21671821 -22640.66295730 10167.44623909 -0.03350197 -7173.29896940 3547.67935407 2.02196936 203.000614737140 203.000614737140 406.001229474280 -375.490453588650 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 5195 GEPOL Volume 5819.4718 GEPOL Surface-area 2509.0821 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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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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