Gaussian 09 GINC-KIMIK2028 CBGUSER 000216363 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.27629999999976 0 1 AuxInfo=1/0/N:23,18,19,28,26,27,22,21,24,25,17,16,7,8,11,12,20,5,14,10,9,15,13,6,4,2,3,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:55ONNN2CCCCC3C3CCC3C3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s5;s6;s6;s2s7;s2s8;s3s9;s10s13;s4s9;s10;s14;s2;s3;s15;s16;s17s21;s19;s20;s20;s24;s25;s26s27;s5;s7;s7;s8;s8;s11;s11;s12;s12;s1;s16;s17;s18;s18;s18;s19;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8835.inp" -scrdir="/scratch/" chk=000216363.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216363 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 6 38 11 12 18 4 13 19 15 6 7 8 29 9 10 11 30 31 12 32 33 13 15 14 16 34 35 36 37 14 17 20 21 39 22 40 41 42 43 23 44 45 24 25 22 46 47 48 49 50 26 51 27 52 28 53 28 54 55 1.4372 0.9813 1.5016 1.5016 1.4945 1.3632 1.3753 1.4803 1.3882 1.5449 1.5376 1.538 1.1211 1.5092 1.5483 1.5368 1.1057 1.109 1.5358 1.1094 1.1077 1.4258 1.4126 1.4367 1.3791 1.1116 1.1113 1.1112 1.1116 1.4555 1.3827 1.4631 1.4119 1.0926 1.4106 1.0859 1.0996 1.1017 1.1017 1.5246 1.1149 1.1186 1.4054 1.4062 1.3911 1.0893 1.0893 1.0999 1.0968 1.0983 1.3969 1.0908 1.396 1.0957 1.3985 1.0884 1.3991 1.0886 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 11 11 12 4 4 13 3 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 11 11 30 5 5 5 12 12 32 6 6 13 6 6 14 2 2 2 7 7 34 2 2 2 8 8 36 3 3 9 10 10 13 4 4 9 10 10 21 14 14 22 2 2 2 41 41 42 3 3 3 23 23 44 15 15 24 16 16 22 17 17 21 19 19 19 48 48 49 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 38 12 18 18 13 19 19 15 7 8 29 8 29 29 5 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 13 15 15 14 16 16 7 34 35 34 35 35 8 36 37 36 37 37 9 14 14 13 17 17 9 20 20 21 39 39 22 40 40 41 42 43 42 43 43 23 44 45 44 45 45 24 25 25 22 46 46 21 47 47 48 49 50 49 50 50 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55 110.3909 110.9689 110.0468 110.0708 110.7649 120.9103 128.2796 107.5528 111.3287 111.6572 106.7335 109.5554 108.9739 108.482 104.7648 110.9293 110.0962 113.9165 116.1703 101.0951 110.4905 110.4789 109.9824 109.894 109.3755 106.5363 110.6522 110.0726 109.883 109.5888 110.2776 106.2735 110.4908 143.3065 106.2012 111.4771 128.6451 119.8772 109.9468 107.6075 112.9055 109.3197 109.9688 106.9729 109.8999 112.902 107.6208 109.9993 109.3694 106.9322 106.8818 142.466 110.6331 106.2751 121.3163 132.4048 108.5947 122.5227 128.877 118.8667 120.6266 120.5042 118.0573 121.5375 120.405 115.0903 108.9438 108.9375 108.3638 108.3557 106.8413 110.8942 108.365 108.6999 111.0403 110.5058 107.2191 120.7048 119.5574 119.7377 120.9417 119.0344 120.0237 120.9405 119.082 119.9774 111.508 110.984 112.2363 107.3205 106.8462 107.6928 119.9411 119.7546 120.3036 119.9189 119.9056 120.1753 120.2183 119.7893 119.9924 120.2529 119.7545 119.9925 119.9302 120.0395 120.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 38 38 38 12 12 12 18 18 18 11 11 11 18 18 18 11 11 11 12 12 12 13 19 4 4 19 19 4 4 4 13 13 13 3 3 7 7 7 8 8 8 29 29 29 6 6 6 8 8 8 29 29 29 6 6 6 7 7 7 29 29 29 1 1 5 5 10 10 1 1 5 5 9 9 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 3 3 9 9 10 10 13 13 4 4 9 9 10 10 39 39 14 14 40 40 3 3 3 44 44 44 45 45 45 15 15 25 25 15 15 24 24 16 16 46 46 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 54 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 4 4 13 13 13 13 19 19 19 19 19 19 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 5 9 10 7 34 35 7 34 35 8 36 37 8 36 37 41 42 43 41 42 43 15 15 9 14 9 14 23 44 45 23 44 45 9 20 1 9 10 1 9 10 1 9 10 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 15 13 15 13 15 14 16 14 16 14 16 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 3 14 3 14 4 20 4 20 13 17 13 17 21 39 21 39 10 17 10 17 22 40 22 40 24 25 24 25 22 46 22 46 21 47 21 47 48 49 50 48 49 50 48 49 50 26 51 26 51 27 52 27 52 17 47 17 47 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 55 174.4016 51.0581 -60.0001 -59.806 -178.781 63.4066 178.1165 59.1415 -58.6709 59.6753 -63.5394 178.6917 -178.2611 58.5241 -59.2448 61.2648 -60.6398 -176.8461 -61.3436 176.7518 60.5455 -0.682 -178.4303 0.4397 178.5685 177.9785 -3.8927 106.3881 -131.4949 -15.2848 -70.9295 51.1875 167.3976 0.6506 -178.5575 171.4323 -67.1688 49.735 48.6351 170.034 -73.0622 -69.76 51.6388 168.5426 179.6728 57.8473 -59.4809 -56.3313 -178.1568 64.515 62.2149 -59.6106 -176.9388 -179.8716 58.8505 -57.8553 56.325 -64.9529 178.3413 -62.5258 176.1963 59.4905 -118.4307 62.113 123.6588 -55.7974 -1.6951 178.8487 118.6952 -61.023 -122.4778 57.804 1.3489 -178.3693 58.0712 175.9909 -66.8469 -179.7591 -61.8394 55.3228 -63.136 54.7837 171.9459 -57.9136 66.9886 -175.8516 63.6499 -171.448 -54.2881 -179.6982 -54.7961 62.3638 -179.6884 1.5296 -0.0268 -178.8087 179.0873 -1.7704 -0.3823 178.76 -0.531 -179.9061 179.2152 -0.1599 179.7251 -0.8462 0.0276 179.4562 -178.6871 0.5899 -0.6005 178.6765 0.1576 -179.944 -179.03 0.8684 -24.9835 154.9646 155.9806 -24.0712 0.1002 179.9261 -179.3292 0.4967 -0.0285 179.9866 -179.9281 0.087 -61.6445 178.76 58.1988 177.8125 58.217 -62.3442 58.9639 -60.6316 178.8072 -179.7527 0.5375 0.2993 -179.4106 179.7428 -0.4252 -0.3085 179.5234 -0.1017 179.883 -179.9259 0.0588 -0.0847 -179.994 179.6235 -0.2858 0.1033 179.9738 -179.7282 0.1424 -0.1217 -179.9933 179.7874 -0.0843 0.1123 179.984 -179.7579 0.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 21489 LenP2D= 65899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.36D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00340 0.00441 0.00453 0.00508 0.00542 0.00742 0.00847 0.01042 0.01184 0.01210 0.01327 0.01346 0.01502 0.01607 0.01666 0.01761 0.01801 0.01974 0.02023 0.02047 0.02076 0.02077 0.02087 0.02104 0.02106 0.02114 0.02116 0.02120 0.02124 0.02145 0.02200 0.02228 0.02306 0.02923 0.03837 0.04171 0.04293 0.04326 0.04439 0.04689 0.04946 0.05052 0.05344 0.05575 0.05643 0.05711 0.05830 0.06148 0.06221 0.06834 0.07068 0.07164 0.07304 0.07807 0.07834 0.08565 0.08897 0.09036 0.09221 0.09380 0.09531 0.12301 0.12777 0.13611 0.14065 0.15357 0.15946 0.15975 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16020 0.16056 0.16078 0.16275 0.16683 0.18660 0.20386 0.20981 0.21966 0.22000 0.22001 0.22026 0.22575 0.23361 0.23546 0.24703 0.24830 0.24983 0.25127 0.26448 0.26820 0.27286 0.27588 0.27961 0.28002 0.28768 0.29577 0.30250 0.30912 0.31434 0.31618 0.31702 0.32005 0.32074 0.32380 0.32434 0.32446 0.32476 0.32641 0.32710 0.32933 0.33127 0.33345 0.33498 0.33553 0.33693 0.33770 0.33934 0.34058 0.34236 0.34585 0.34734 0.34892 0.34910 0.34979 0.34994 0.35018 0.35092 0.35312 0.36002 0.36260 0.37121 0.37815 0.39045 0.41311 0.41359 0.41611 0.42071 0.43454 0.45010 0.45649 0.45850 0.45911 0.46231 0.47041 0.47592 0.48315 0.48919 0.49724 0.51215 RFO step: Lambda=-2.27487310D-07. 1 2 3 0.00175071 0.00000182 0.00000000 0.00000125 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.81068 1.87382 2.80141 2.80215 2.78673 2.64446 2.59854 2.77825 2.62505 2.95474 2.92386 2.92355 2.09911 2.88633 2.93901 2.91449 2.09035 2.09122 2.91295 2.08962 2.08642 2.65569 2.70224 2.71372 2.65043 2.09131 2.12410 2.12399 2.09145 2.76533 2.66301 2.78825 2.68625 2.06695 2.67871 2.07034 2.11762 2.08856 2.08849 2.91494 2.08948 2.08222 2.68767 2.68810 2.67196 2.07021 2.07047 2.08522 2.08805 2.08735 2.66389 2.06865 2.66740 2.07240 2.67574 2.07130 2.67273 2.07124 2.07102 1.87990 1.94713 1.95588 1.95885 1.93606 2.08183 2.26393 1.84257 1.98449 1.99221 1.82920 1.89888 1.87807 1.87325 1.82604 1.98167 1.94140 1.95531 2.00787 1.75769 1.91926 1.93418 1.91758 1.90294 1.90256 1.88673 1.91580 1.92055 1.92480 1.88373 1.92285 1.89558 1.92071 2.50896 1.84968 1.94498 2.24635 2.09129 1.94584 1.88879 1.93967 1.91806 1.89923 1.87076 1.93605 1.94251 1.88914 1.90424 1.91943 1.87134 1.88177 2.45259 1.94853 1.84633 2.11312 2.32283 1.91467 2.08889 2.27934 2.08088 2.10315 2.09898 2.06876 2.11808 2.09628 1.97810 1.91536 1.91506 1.88337 1.88373 1.88571 1.96395 1.89390 1.85125 1.93280 1.93255 1.88594 2.10145 2.10610 2.07558 2.10614 2.08846 2.08859 2.10536 2.08811 2.08965 1.92714 1.91998 1.94447 1.89218 1.89032 1.88844 2.10346 2.07210 2.10762 2.10011 2.08650 2.09624 2.09985 2.08992 2.09341 2.10226 2.08655 2.09435 2.08507 2.09881 2.09930 3.07490 0.93776 -1.03011 -1.00503 -3.11641 1.11712 3.06489 0.95350 -1.09615 1.01682 -1.10689 3.12410 -3.05471 1.10476 -0.94743 1.10000 -1.00674 -3.07621 -1.10694 3.06950 1.00004 -0.00275 -3.09357 0.00613 3.11755 3.09015 -0.08162 1.76467 -2.37349 -0.35087 -1.31527 0.82976 2.85238 -0.00167 -3.12035 3.13192 -0.99703 0.99656 0.93937 3.09361 -1.19600 -1.10504 1.04919 3.04278 3.05221 0.94704 -1.13685 -0.98972 -3.09489 1.10441 1.03458 -1.07059 3.12871 -3.04158 1.17097 -0.91988 1.00469 -1.06595 3.12639 -1.02272 -3.09336 1.09898 -2.18186 1.07493 2.03738 -0.98901 -0.10534 -3.13173 2.20044 -0.90446 -2.01071 1.16758 0.09495 -3.00995 0.99437 3.08858 -1.15107 3.11827 -1.07070 0.97284 -1.10885 0.98536 3.02890 -1.02121 1.12476 -3.11048 1.07202 -3.06519 -1.01725 3.13911 -0.99810 1.04984 -3.07767 0.08456 -0.00683 -3.12779 3.03433 -0.13348 0.00529 3.12067 -0.05124 3.13045 3.05735 -0.04415 3.13564 0.01387 0.03342 -3.08835 -3.13095 -0.03639 -0.02026 3.07430 0.02188 -3.13180 -3.06688 0.06263 -0.27585 2.85340 2.89415 -0.25978 -0.00190 3.14036 3.11992 -0.02101 0.01010 3.13891 -3.11956 0.00924 -1.03610 -3.12384 1.06520 3.12402 1.03628 -1.05787 1.03232 -1.05543 3.13361 3.13772 -0.00364 0.00826 -3.13310 -3.13947 -0.02568 -0.01004 3.10376 -0.02036 3.13403 3.12056 -0.00823 -0.00024 3.13936 3.14112 -0.00246 0.00384 3.13764 -3.10980 0.02400 -0.00607 3.13951 3.13751 -0.00009 0.00428 -3.14131 -3.12948 0.00811 0.00006 0.00006 0.00006 0.00003 0.00003 0.00008 0.00007 0.00002 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00005 0.00001 -0.00006 -0.00001 -0.00003 0.00005 0.00005 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0.00018 0.00009 0.00007 -0.00002 -0.00001 -0.00001 -0.00038 -0.00037 0.00007 0.00002 0.00016 0.00011 -0.00015 -0.00010 -0.00016 -0.00011 -0.00018 0.00009 0.00010 -0.00002 0.00005 0.00010 0.00013 0.00007 0.00003 0.00017 0.00002 -0.00003 0.00001 0.00014 -0.00003 -0.00003 -0.00004 -0.00003 0.00010 0.00003 -0.00005 -0.00010 0.00006 -0.00015 0.00000 -0.00008 0.00016 0.00014 -0.00006 0.00008 0.00004 -0.00003 -0.00006 0.00002 -0.00009 0.00000 0.00016 -0.00006 -0.00006 0.00011 -0.00005 0.00004 -0.00001 0.00002 0.00007 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00005 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00021 -0.00015 0.00010 0.00005 -0.00020 0.00014 0.00004 0.00022 -0.00010 -0.00015 0.00026 0.00017 -0.00007 -0.00010 0.00031 0.00035 0.00027 -0.00028 -0.00065 -0.00003 0.00000 -0.00013 -0.00003 0.00007 -0.00005 0.00015 -0.00003 0.00000 0.00007 -0.00008 0.00008 -0.00004 -0.00008 -0.00021 0.00015 0.00006 -0.00012 0.00006 0.00000 0.00011 -0.00019 0.00008 0.00000 0.00002 0.00002 -0.00016 0.00012 -0.00007 0.00008 0.00000 0.00004 -0.00009 0.00007 -0.00006 -0.00006 0.00011 -0.00021 0.00005 0.00016 -0.00001 0.00009 -0.00008 0.00004 -0.00004 0.00000 -0.00006 0.00006 0.00004 -0.00010 -0.00008 0.00015 -0.00003 -0.00013 0.00017 0.00000 -0.00011 0.00010 0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00011 -0.00007 -0.00014 0.00009 0.00019 0.00005 0.00002 -0.00008 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00031 -0.00039 -0.00074 -0.00027 -0.00043 -0.00041 -0.00030 -0.00047 -0.00044 0.00025 0.00043 0.00045 0.00031 0.00049 0.00051 0.00005 0.00017 -0.00007 0.00012 0.00025 0.00000 -0.00081 -0.00050 0.00081 0.00206 0.00046 0.00171 -0.00406 -0.00417 -0.00403 -0.00368 -0.00378 -0.00364 0.00050 0.00052 -0.00031 0.00017 -0.00048 -0.00032 0.00015 -0.00050 -0.00029 0.00019 -0.00046 0.00037 0.00036 0.00028 0.00023 0.00022 0.00014 0.00016 0.00015 0.00007 -0.00039 -0.00027 -0.00026 -0.00028 -0.00015 -0.00015 -0.00023 -0.00010 -0.00009 -0.00072 0.00142 -0.00117 0.00097 -0.00025 0.00189 0.00095 0.00083 0.00110 0.00099 0.00043 0.00032 0.00001 0.00019 0.00025 -0.00011 0.00008 0.00014 0.00008 0.00027 0.00033 0.00002 -0.00021 -0.00020 -0.00005 -0.00028 -0.00027 -0.00010 -0.00033 -0.00032 0.00087 0.00001 -0.00046 -0.00132 -0.00213 -0.00215 -0.00003 -0.00005 -0.00044 -0.00037 -0.00034 -0.00027 0.00038 0.00063 0.00026 0.00050 -0.00103 -0.00111 0.00026 0.00017 0.00006 0.00016 0.00016 0.00025 0.00137 0.00146 0.00139 0.00148 -0.00005 -0.00011 -0.00029 -0.00035 0.00015 0.00017 0.00006 0.00007 0.00033 0.00033 0.00040 0.00051 0.00051 0.00058 0.00045 0.00046 0.00053 -0.00013 -0.00011 -0.00022 -0.00020 0.00010 0.00038 0.00019 0.00047 -0.00016 -0.00018 -0.00010 -0.00012 0.00007 0.00003 0.00005 0.00001 -0.00001 -0.00004 -0.00029 -0.00032 0.00011 0.00009 0.00015 0.00013 -0.00014 -0.00012 -0.00011 -0.00009 2.81050 1.87392 2.80150 2.80213 2.78677 2.64455 2.59866 2.77831 2.62507 2.95491 2.92388 2.92352 2.09912 2.88647 2.93898 2.91446 2.09031 2.09119 2.91305 2.08965 2.08637 2.65559 2.70230 2.71358 2.65042 2.09123 2.12426 2.12413 2.09138 2.76541 2.66305 2.78822 2.68619 2.06697 2.67862 2.07034 2.11778 2.08850 2.08843 2.91505 2.08943 2.08226 2.68766 2.68812 2.67204 2.07020 2.07046 2.08517 2.08806 2.08732 2.66384 2.06864 2.66736 2.07238 2.67570 2.07130 2.67269 2.07123 2.07101 1.87970 1.94698 1.95599 1.95890 1.93586 2.08197 2.26397 1.84279 1.98439 1.99206 1.82946 1.89905 1.87800 1.87315 1.82635 1.98202 1.94167 1.95504 2.00723 1.75766 1.91926 1.93405 1.91755 1.90301 1.90251 1.88688 1.91577 1.92055 1.92486 1.88364 1.92294 1.89554 1.92063 2.50875 1.84983 1.94504 2.24623 2.09135 1.94584 1.88890 1.93948 1.91814 1.89922 1.87078 1.93608 1.94235 1.88926 1.90417 1.91952 1.87134 1.88181 2.45250 1.94860 1.84627 2.11307 2.32294 1.91446 2.08893 2.27951 2.08087 2.10324 2.09890 2.06880 2.11804 2.09629 1.97804 1.91542 1.91509 1.88327 1.88364 1.88586 1.96392 1.89377 1.85142 1.93280 1.93244 1.88604 2.10145 2.10613 2.07554 2.10611 2.08844 2.08864 2.10535 2.08812 2.08965 1.92703 1.91991 1.94433 1.89226 1.89051 1.88849 2.10348 2.07202 2.10768 2.10012 2.08649 2.09625 2.09987 2.08992 2.09340 2.10227 2.08655 2.09434 2.08505 2.09882 2.09930 3.07458 0.93736 -1.03085 -1.00530 -3.11685 1.11671 3.06459 0.95303 -1.09660 1.01707 -1.10646 3.12455 -3.05440 1.10525 -0.94692 1.10004 -1.00658 -3.07628 -1.10682 3.06975 1.00004 -0.00356 -3.09407 0.00694 3.11961 3.09060 -0.07991 1.76060 -2.37765 -0.35489 -1.31895 0.82598 2.84874 -0.00117 -3.11983 3.13162 -0.99686 0.99607 0.93905 3.09376 -1.19649 -1.10533 1.04938 3.04231 3.05258 0.94740 -1.13657 -0.98949 -3.09467 1.10455 1.03474 -1.07044 3.12878 -3.04197 1.17070 -0.92014 1.00441 -1.06611 3.12624 -1.02294 -3.09346 1.09889 -2.18258 1.07635 2.03621 -0.98804 -0.10559 -3.12985 2.20138 -0.90363 -2.00960 1.16857 0.09538 -3.00963 0.99438 3.08877 -1.15081 3.11817 -1.07063 0.97297 -1.10876 0.98563 3.02923 -1.02120 1.12455 -3.11068 1.07196 -3.06548 -1.01752 3.13900 -0.99844 1.04952 -3.07680 0.08457 -0.00730 -3.12911 3.03220 -0.13563 0.00526 3.12061 -0.05167 3.13008 3.05701 -0.04442 3.13602 0.01450 0.03368 -3.08785 -3.13198 -0.03750 -0.02001 3.07448 0.02194 -3.13164 -3.06672 0.06289 -0.27448 2.85486 2.89554 -0.25830 -0.00194 3.14026 3.11963 -0.02135 0.01025 3.13908 -3.11951 0.00932 -1.03577 -3.12351 1.06560 3.12453 1.03679 -1.05728 1.03277 -1.05497 3.13414 3.13760 -0.00375 0.00804 -3.13330 -3.13938 -0.02530 -0.00986 3.10422 -0.02052 3.13385 3.12046 -0.00836 -0.00017 3.13939 3.14117 -0.00245 0.00383 3.13760 -3.11009 0.02367 -0.00596 3.13961 3.13766 0.00005 0.00414 -3.14144 -3.12959 0.00802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000018 0.009975 0.001751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.289904e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 28 6 38 11 12 18 4 13 19 15 6 7 8 29 9 10 11 30 31 12 32 33 13 15 14 16 34 35 36 37 14 17 20 21 39 22 40 41 42 43 23 44 45 24 25 22 46 47 48 49 50 26 51 27 52 28 53 28 54 55 1.4873 0.9916 1.4824 1.4828 1.4747 1.3994 1.3751 1.4702 1.3891 1.5636 1.5472 1.5471 1.1108 1.5274 1.5553 1.5423 1.1062 1.1066 1.5415 1.1058 1.1041 1.4053 1.43 1.436 1.4025 1.1067 1.124 1.124 1.1067 1.4633 1.4092 1.4755 1.4215 1.0938 1.4175 1.0956 1.1206 1.1052 1.1052 1.5425 1.1057 1.1019 1.4223 1.4225 1.4139 1.0955 1.0956 1.1034 1.1049 1.1046 1.4097 1.0947 1.4115 1.0967 1.4159 1.0961 1.4143 1.0961 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 11 11 12 4 4 13 3 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 11 11 30 5 5 5 12 12 32 6 6 13 6 6 14 2 2 2 7 7 34 2 2 2 8 8 36 3 3 9 10 10 13 4 4 9 10 10 21 14 14 22 2 2 2 41 41 42 3 3 3 23 23 44 15 15 24 16 16 22 17 17 21 19 19 19 48 48 49 20 20 26 20 20 27 24 24 28 25 25 28 26 26 27 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 38 12 18 18 13 19 19 15 7 8 29 8 29 29 5 9 10 9 10 10 11 30 31 30 31 31 12 32 33 32 33 33 13 15 15 14 16 16 7 34 35 34 35 35 8 36 37 36 37 37 9 14 14 13 17 17 9 20 20 21 39 39 22 40 40 41 42 43 42 43 43 23 44 45 44 45 45 24 25 25 22 46 46 21 47 47 48 49 50 49 50 50 26 51 51 27 52 52 28 53 53 28 54 54 27 55 55 107.7105 111.5624 112.0637 112.2337 110.9282 119.2802 129.7134 105.5716 113.7031 114.1451 104.8054 108.7978 107.6057 107.3291 104.6246 113.5415 111.2339 112.0313 115.0426 100.7082 109.9655 110.8202 109.8694 109.0304 109.0089 108.1015 109.7673 110.0396 110.2827 107.9295 110.1714 108.6088 110.0486 143.753 105.9789 111.4394 128.7064 119.8219 111.4886 108.2199 111.1348 109.8968 108.8177 107.1869 110.9276 111.2975 108.2396 109.1047 109.9755 107.2197 107.8173 140.5233 111.6425 105.7868 121.0731 133.0881 109.7025 119.6844 130.5968 119.2258 120.5015 120.2629 118.5313 121.3569 120.1082 113.3369 109.742 109.7247 107.9091 107.9296 108.043 112.5261 108.5124 106.0689 110.7413 110.7271 108.0564 120.404 120.6704 118.9219 120.6731 119.6597 119.6672 120.6281 119.6397 119.7282 110.4167 110.0068 111.4099 108.4139 108.3075 108.1994 120.5194 118.7229 120.7577 120.3272 119.5479 120.1057 120.3127 119.7438 119.9435 120.4504 119.5508 119.9973 119.4655 120.2531 120.281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 38 38 38 12 12 12 18 18 18 11 11 11 18 18 18 11 11 11 12 12 12 13 19 4 4 19 19 4 4 4 13 13 13 3 3 7 7 7 8 8 8 29 29 29 6 6 6 8 8 8 29 29 29 6 6 6 7 7 7 29 29 29 1 1 5 5 10 10 1 1 5 5 9 9 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 3 3 9 9 10 10 13 13 4 4 9 9 10 10 39 39 14 14 40 40 3 3 3 44 44 44 45 45 45 15 15 25 25 15 15 24 24 16 16 46 46 20 20 51 51 20 20 52 52 24 24 53 53 25 25 54 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 4 4 13 13 13 13 19 19 19 19 19 19 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 5 9 10 7 34 35 7 34 35 8 36 37 8 36 37 41 42 43 41 42 43 15 15 9 14 9 14 23 44 45 23 44 45 9 20 1 9 10 1 9 10 1 9 10 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 15 13 15 13 15 14 16 14 16 14 16 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 3 14 3 14 4 20 4 20 13 17 13 17 21 39 21 39 10 17 10 17 22 40 22 40 24 25 24 25 22 46 22 46 21 47 21 47 48 49 50 48 49 50 48 49 50 26 51 26 51 27 52 27 52 17 47 17 47 28 53 28 53 28 54 28 54 27 55 27 55 26 55 26 176.1786 53.7294 -59.0211 -57.5837 -178.5573 64.0061 175.6051 54.6315 -62.805 58.2597 -63.4202 178.998 -175.0218 63.2983 -54.2835 63.0251 -57.6821 -176.2538 -63.423 175.8697 57.298 -0.1577 -177.2487 0.3511 178.6225 177.0523 -4.6763 101.1079 -135.9908 -20.1033 -75.3593 47.542 163.4295 -0.0955 -178.7829 179.4461 -57.1255 57.0984 53.8222 177.2506 -68.5255 -63.3141 60.1143 174.3382 174.8788 54.2614 -65.1367 -56.7067 -177.3241 63.2779 59.2772 -61.3402 179.2617 -174.2695 67.0916 -52.7051 57.5643 -61.0745 179.1288 -58.5974 -177.2362 62.9671 -125.0114 61.589 116.7333 -56.6663 -6.0355 -179.435 126.0758 -51.8218 -115.2049 66.8975 5.4404 -172.4572 56.9732 176.9626 -65.9513 178.6639 -61.3468 55.7393 -63.5322 56.4572 173.5433 -58.5113 64.4441 -178.2173 61.422 -175.6226 -58.284 179.8576 -57.187 60.1516 -176.3376 4.8447 -0.3914 -179.2091 173.8541 -7.6479 0.303 178.8011 -2.9356 179.3615 175.1734 -2.5295 179.6588 0.7946 1.9146 -176.9496 -179.3905 -2.0847 -1.1611 176.1447 1.2535 -179.4388 -175.7192 3.5885 -15.8049 163.488 165.8227 -14.8844 -0.1086 179.9295 178.7583 -1.2035 0.5787 179.8462 -178.7379 0.5296 -59.3642 -178.9831 61.0312 178.9933 59.3744 -60.6113 59.1473 -60.4716 179.5427 179.7784 -0.2085 0.4732 -179.5136 -179.8786 -1.4712 -0.5754 177.8321 -1.1667 179.5665 178.7951 -0.4717 -0.0138 179.8722 179.9728 -0.1412 0.2201 179.7734 -178.1784 1.3748 -0.3479 179.8809 179.7663 -0.0049 0.245 -179.9839 -179.3063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27629999999976 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AuxInfo=1/0/N:23,18,19,28,26,27,22,21,24,25,17,16,7,8,11,12,20,5,14,10,9,15,13,6,4,2,3,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:55ONNN2CCCCC3C3CCC3C3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s5;s6;s6;s2s7;s2s8;s3s9;s10s13;s4s9;s10;s14;s2;s3;s15;s16;s17s21;s19;s20;s20;s24;s25;s26s27;s5;s7;s7;s8;s8;s11;s11;s12;s12;s1;s16;s17;s18;s18;s18;s19;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1855141 0.1643409 0.1102868 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 320 322 322 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 21418 LenP2D= 65628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.89D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 319 321 321 321 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1168.15774690043 -1168.24118487156 -0.083437971131 -1168.52397592858 -0.282791057013 -1168.54456654129 -0.020590612714 -1168.62287496902 -0.078308427728 -1168.62828654937 -0.005411580354 -1168.62923532806 -0.000948778683 -1168.62937325586 -0.000137927799 -1168.62938997823 -0.000016722376 -1168.62940304940 -0.000013071168 -1168.62941768127 -0.000014631868 -1168.62941115935 0.000006521920 -1168.62941899208 -0.000007832732 -1168.62941920213 -0.000000210053 -1168.62941920450 -0.000000002371 -1168.62941920474 -0.000000000240 -1168.62941920486 -0.000000000121 -1168.62941920483 0.000000000031 -1168.62941920 18 1.163498718240e+03 -8.008946415879e+03 3.031466904483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96903291e-01 -7.59070737e-01 3.44696736e-01 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 0.007899278 0.013284355 -0.028947362 0.015366703 0.009621819 0.003508956 -0.016430333 -0.007829187 -0.001712092 0.031684316 0.001642070 0.005383731 0.000543615 0.000423185 0.002986843 -0.001438960 -0.006279366 0.009980290 -0.000145340 -0.001327892 0.005195137 0.000288412 0.003700103 -0.008108174 -0.014231501 -0.017884477 0.008109300 0.012053231 -0.003452529 0.010262528 -0.013865151 -0.001725864 -0.000183743 -0.014437461 -0.002598678 0.001117106 0.009356582 0.017000373 -0.006940201 0.013847513 0.007707832 -0.000256097 -0.006465759 -0.006025002 0.003093198 -0.008090099 0.007914726 -0.006890771 -0.010468371 -0.007650381 0.001085375 -0.015498069 -0.008995734 -0.002991256 0.007167927 -0.004934802 -0.006605381 -0.006340997 -0.008947023 0.004716897 -0.008167481 0.009357881 -0.007197894 -0.004652261 -0.012830323 0.005441605 -0.003083555 0.001690733 0.008455483 0.002859909 -0.005807835 0.006130050 -0.007821697 0.003366737 -0.007049609 0.006555280 -0.002516828 0.006398513 -0.000073283 0.005975235 -0.006647941 0.008806423 0.007005736 -0.002529379 -0.006970048 -0.001520636 -0.000148033 0.001796469 0.000321837 0.001127320 0.001302179 0.002772235 -0.000674834 0.003334426 0.004810496 0.003960413 0.000022163 0.000703859 0.002359330 0.001181212 0.001119615 -0.002322420 0.005179939 0.003052649 -0.001770892 0.005626781 0.000860712 0.002944531 0.001390674 -0.001036663 0.002051256 -0.000155166 -0.007578449 -0.002578503 -0.001629113 -0.002332658 -0.001770309 -0.000205948 -0.005710233 0.002765303 0.010890141 0.001868147 0.000211636 -0.000079342 -0.000427274 0.002900648 -0.000390967 0.001830668 -0.002233767 0.002479905 0.003621803 0.003065378 -0.006817207 0.008744263 -0.003957307 -0.004175789 0.000508880 -0.001257057 -0.003961537 -0.002158141 0.000174811 0.003327293 0.001435547 0.000376980 -0.000928168 -0.005478294 0.001142605 -0.003736917 0.001308923 -0.002130364 -0.001551085 -0.002048423 0.001642761 0.000101077 -0.000756357 -0.000160392 0.004158516 -0.000228764 0.003147892 0.000092318 0.003177249 -0.003873677 0.004499325 0.003254142 -0.000798423 0.031684316 0.006901061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1168.64300318399 -1168.64296411122 0.000039072771 -1168.64296514243 -0.000001031207 -1168.64310565881 -0.000140516378 -1168.64311735239 -0.000011693586 -1168.64311516271 0.000002189680 -1168.64311765014 -0.000002487425 -1168.64311771261 -0.000000062468 -1168.64311771363 -0.000000001030 -1168.64311771382 -0.000000000185 -1168.64311771393 -0.000000000111 -1168.64311771392 0.000000000013 -1168.64311771 12 1.162695793808e+03 -7.967551633367e+03 3.011214165047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764288 -14.078442 -14.017814 -13.976730 -9.973359 -9.950929 -9.942048 -9.931614 -9.931127 -9.917933 -9.917616 -9.915765 -9.913108 -9.911830 -9.910749 -9.907273 -9.906916 -9.901567 -9.901265 -9.899725 -9.899239 -9.898182 -9.897658 -9.897297 -9.893513 -9.892764 -9.881654 -9.878233 -0.961500 -0.930904 -0.830369 -0.805056 -0.787891 -0.761994 -0.751062 -0.724253 -0.696958 -0.688963 -0.673049 -0.669650 -0.663811 -0.660127 -0.638998 -0.603993 -0.588944 -0.576459 -0.555730 -0.550375 -0.546248 -0.537258 -0.520297 -0.508075 -0.501396 -0.483475 -0.474978 -0.450861 -0.445944 -0.439858 -0.429281 -0.419897 -0.412707 -0.407613 -0.400979 -0.398988 -0.395044 -0.392801 -0.391217 -0.386991 -0.381791 -0.368763 -0.363300 -0.361250 -0.359328 -0.353149 -0.344588 -0.342384 -0.338371 -0.333596 -0.328721 -0.324909 -0.321003 -0.315888 -0.315295 -0.306185 -0.299702 -0.296400 -0.291647 -0.290712 -0.270278 -0.268837 -0.263715 -0.260871 -0.247078 -0.240004 -0.235607 -0.223195 -0.216858 -0.195181 -0.189220 -0.152253 -0.070009 -0.056234 -0.043207 -0.027866 0.013229 0.029103 0.058489 0.064740 0.081595 0.083028 0.088207 0.093191 0.095223 0.101176 0.105228 0.108610 0.114532 0.116295 0.119160 0.120564 0.127530 0.130749 0.138196 0.138387 0.140729 0.144148 0.145579 0.150909 0.154714 0.157675 0.162208 0.166718 0.169501 0.171257 0.178133 0.181343 0.182021 0.184028 0.190937 0.196488 0.198280 0.200336 0.202665 0.211618 0.216527 0.218159 0.219873 0.222758 0.226266 0.227127 0.231991 0.234915 0.239053 0.244125 0.248459 0.251966 0.254318 0.260831 0.263292 0.270307 0.271532 0.280699 0.282201 0.285844 0.288885 0.291733 0.298728 0.301724 0.312030 0.317206 0.322996 0.326196 0.336556 0.339741 0.343308 0.343826 0.345930 0.351372 0.354428 0.358281 0.361355 0.365775 0.372056 0.372518 0.375059 0.381373 0.387883 0.391183 0.394734 0.397673 0.400394 0.407765 0.410911 0.416149 0.419310 0.422601 0.424682 0.438362 0.440610 0.446358 0.455249 0.458498 0.463325 0.472657 0.475377 0.486177 0.488014 0.495941 0.504478 0.504623 0.518031 0.524058 0.534278 0.537551 0.541973 0.551508 0.558335 0.569983 0.570393 0.584779 0.588686 0.600552 0.601122 0.609003 0.618278 0.624352 0.637950 0.643451 0.651550 0.659786 0.662317 0.670709 0.685150 0.696299 0.701767 0.714979 0.724779 0.736928 0.748515 0.758665 0.771321 0.787788 0.806689 0.832631 0.836525 0.848113 0.863918 0.869057 0.876573 0.893934 0.909417 0.920115 0.926752 0.936695 0.945087 0.955177 0.956754 0.962718 0.971844 0.981738 0.988356 0.994549 0.996087 1.000393 1.013586 1.030685 1.043026 1.052720 1.061535 1.070698 1.077475 1.091625 1.098121 1.109712 1.124896 1.138381 1.146123 1.152287 1.159335 1.159647 1.172132 1.190242 1.210881 1.212248 1.224447 1.232628 1.241852 1.248563 1.255273 1.278104 1.297903 1.311075 1.323944 1.332040 1.354759 1.369407 1.401432 1.415865 1.470947 1.501218 1.520760 1.540244 1.548497 1.567069 1.573811 1.771688 22.310885 22.433843 22.498456 22.509808 22.531859 22.563377 22.568393 22.585254 22.596922 22.600243 22.609638 22.619184 22.651425 22.658831 22.685534 22.692540 22.704109 22.715199 22.730966 22.738235 22.768713 22.794521 22.805724 22.843710 31.502219 31.549279 31.573775 41.565145 29.117403 22.045059 22.047506 22.049423 15.958928 15.958331 15.950608 15.951943 15.952587 15.951835 15.954546 15.955894 15.955820 15.953970 15.953541 15.958228 15.958212 15.956944 15.957495 15.949878 15.957093 15.955692 15.955803 15.955718 15.954209 15.953741 15.956309 15.956155 1.893794 2.488032 1.700409 1.562830 1.698754 1.528517 1.613308 1.499878 1.561466 1.615052 1.753790 1.438510 1.637802 1.641922 1.580707 1.516822 1.583659 1.551323 1.481379 1.457822 1.519203 1.470912 1.526378 1.557479 1.311735 1.274892 1.281891 1.452994 1.287913 1.330796 1.188551 1.198461 1.284106 1.377011 1.157945 1.305379 1.272772 1.319006 1.161641 1.382054 1.185216 1.324314 1.170817 1.188699 1.283213 1.386231 1.382486 1.180189 1.120741 1.201211 1.174533 1.200279 1.376871 1.052836 1.408262 1.313742 1.571400 1.594262 1.232672 1.364337 1.255592 1.528268 1.251465 1.504347 1.503481 1.736105 1.549285 1.881247 1.142453 1.488822 1.500497 1.644258 1.651429 1.533023 1.460629 1.377197 1.751167 1.707269 1.287891 1.454723 1.866871 1.129637 1.178686 1.128906 1.233579 1.423573 1.351440 1.129055 1.545109 1.491466 1.205898 1.560083 1.437819 1.159531 1.469789 1.157189 1.403886 1.181406 1.259925 1.345923 1.363686 1.216206 1.294371 1.470652 1.379408 1.488207 1.281897 1.503296 1.386502 1.334706 1.604669 1.322059 1.371928 1.555850 1.460065 1.361562 1.326239 1.394278 1.423852 1.609041 1.453807 1.254793 1.299271 1.309733 1.300515 1.400200 1.337238 1.573149 1.541654 1.301222 1.466785 1.492196 1.517229 1.496705 1.685815 1.447328 1.654791 1.479215 1.692687 1.816773 1.944246 1.686293 1.579836 1.597131 1.976482 1.564704 1.875104 1.481838 1.680215 1.693675 1.693698 1.865742 1.873437 1.802602 1.869378 1.965298 1.637611 1.687162 1.757676 1.756061 1.700931 1.696160 1.995369 1.745428 1.895780 2.009319 2.060655 1.807485 1.769854 2.030328 2.052657 2.251367 2.114913 1.899536 2.118375 2.721274 2.235624 2.304142 2.032091 2.043636 1.982286 1.978826 2.010289 2.202767 2.110503 1.890328 2.079085 2.080254 1.880621 2.083281 2.737390 2.301811 2.295487 2.211718 2.081041 2.140862 2.887260 2.694308 2.380679 2.320402 2.184555 2.513372 2.054635 2.068027 2.322152 2.336089 2.391526 2.290993 2.475612 2.501796 2.548601 2.430765 2.269766 2.305603 2.702131 2.490217 2.652418 2.641978 2.909789 2.546553 2.796530 2.678910 2.802772 2.859856 2.908148 2.914339 2.868925 2.841531 2.765296 2.790230 2.817189 2.932394 2.705796 2.900114 2.863078 2.885606 2.961609 2.847171 2.619841 2.712380 2.627532 2.754072 2.593100 2.823345 2.705415 2.731338 2.742211 2.720161 2.769845 2.760766 2.658651 2.739829 2.737153 2.799081 2.701797 2.847996 2.638675 2.682588 2.997772 2.831683 2.874904 2.880980 2.848626 2.936099 2.772986 2.876994 3.190958 3.006655 3.051842 3.275586 3.063750 3.125232 3.830701 3.147817 3.197681 3.947892 4.008612 5.121599 57.410624 57.406682 57.410894 57.408940 57.404171 57.412626 57.406225 57.404138 57.403827 57.404614 57.396832 57.396176 57.407200 57.396802 57.398155 57.398684 57.397943 57.393876 57.391321 57.397221 57.401312 57.382420 57.387049 57.397410 80.087364 80.073249 80.049284 105.844715 1.162695793808D+03 PT10437.100S 2017-11-22T15:13:14.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13228 0.85945 0.93745 0.93340 1.32409 1.12436 1.01484 0.52657 0.32891 0.27466 1.15955 0.83073 0.84304 0.76998 1.16311 0.91312 0.88965 0.35562 0.08666 0.04988 1.15925 0.83088 0.83405 0.72128 0.94298 1.01610 1.09649 0.05759 0.15070 0.32688 1.15995 0.83003 0.89673 0.83304 0.93116 0.95299 0.96077 0.09659 0.15080 0.28434 1.17430 0.81396 0.72107 0.59608 0.91130 0.84144 0.87378 0.15428 0.01000 -0.00856 1.17439 0.81355 0.73231 0.61890 0.87148 0.92836 0.74264 -0.09729 0.07850 -0.03204 1.17424 0.81410 0.71898 0.65857 0.92284 0.88057 0.87294 0.17561 0.09711 0.11313 1.17424 0.81410 0.71912 0.65139 0.91167 0.85656 0.90765 0.16272 0.05821 0.17977 1.17424 0.81364 0.73881 0.44189 0.90652 0.88000 0.85200 -0.09991 0.12066 0.23920 1.17436 0.81359 0.75085 0.42304 0.91849 0.86963 0.80983 -0.09426 -0.02128 0.15834 1.17435 0.81416 0.72982 0.64490 0.89834 0.84604 0.87781 0.21703 0.05880 0.15443 1.17435 0.81415 0.72907 0.64615 0.90972 0.90601 0.80655 0.23167 0.13573 0.06963 1.17424 0.81377 0.74983 0.37157 0.91490 0.86213 0.84480 0.01562 0.11165 0.15747 1.17430 0.81372 0.75524 0.40447 0.90568 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0.11483 1.17437 0.81408 0.75306 0.52269 0.89871 0.85172 0.87425 0.00014 0.21035 0.17012 1.17438 0.81412 0.75447 0.52515 0.91044 0.84967 0.86104 0.13240 0.16238 0.06741 0.51102 0.24766 0.51393 0.27316 0.51141 0.26323 0.51615 0.28792 0.50966 0.25153 0.51502 0.27238 0.51409 0.29918 0.51435 0.29814 0.51507 0.27352 0.48968 0.16319 0.51718 0.23366 0.52102 0.22648 0.51600 0.28820 0.51491 0.26077 0.51491 0.26121 0.51034 0.27594 0.50347 0.24961 0.51852 0.24804 0.51903 0.24976 0.50977 0.24708 0.51175 0.26274 0.51340 0.24513 0.51609 0.22119 0.51104 0.18160 0.52017 0.25194 0.52014 0.24866 0.52018 0.25044 Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C 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 H H H H H H H H H H H -0.456009 -0.061337 -0.136198 -0.096403 -0.087656 0.169194 -0.428098 -0.435427 -0.067046 0.197420 -0.415672 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0.39767 0.40039 0.40776 0.41091 0.41615 0.41931 0.42260 0.42468 0.43836 0.44061 0.44636 0.45525 0.45850 0.46333 0.47266 0.47538 0.48618 0.48801 0.49594 0.50448 0.50462 0.51803 0.52406 0.53428 0.53755 0.54197 0.55151 0.55834 0.56998 0.57039 0.58478 0.58869 0.60055 0.60112 0.60900 0.61828 0.62435 0.63795 0.64345 0.65155 0.65979 0.66232 0.67071 0.68515 0.69630 0.70177 0.71498 0.72478 0.73693 0.74852 0.75867 0.77132 0.78779 0.80669 0.83263 0.83653 0.84811 0.86392 0.86906 0.87657 0.89393 0.90942 0.92011 0.92675 0.93670 0.94509 0.95518 0.95675 0.96272 0.97184 0.98174 0.98836 0.99455 0.99609 1.00039 1.01359 1.03069 1.04303 1.05272 1.06154 1.07070 1.07747 1.09163 1.09812 1.10971 1.12490 1.13838 1.14612 1.15229 1.15934 1.15965 1.17213 1.19024 1.21088 1.21225 1.22445 1.23263 1.24185 1.24856 1.25527 1.27810 1.29790 1.31108 1.32394 1.33204 1.35476 1.36941 1.40143 1.41587 1.47095 1.50122 1.52076 1.54024 1.54850 1.56707 1.57381 1.77169 22.31088 22.43384 22.49846 22.50981 22.53186 22.56338 22.56839 22.58525 22.59692 22.60024 22.60964 22.61918 22.65143 22.65883 22.68553 22.69254 22.70411 22.71520 22.73097 22.73824 22.76871 22.79452 22.80572 22.84371 31.50222 31.54928 31.57377 41.56514 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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4.92E-9 3.813E-5 -3.7074408,6.1400434,-2.4326026,8.0041777,2.2886431,-5.0260234 C01 [X(C24H27N3O1)] -0.8121271 -0.7438525 0.3298342 @ 0.000012016 0.000073800 -0.000054645 -0.000015276 0.000038251 -0.000011934 -0.000040952 -0.000117283 0.000070798 0.000015622 0.000076199 0.000035396 -0.000042241 -0.000024544 -0.000016763 0.000015604 0.000033018 -0.000006738 0.000002994 -0.000023584 0.000061638 0.000056563 -0.000043883 -0.000041625 -0.000048789 -0.000168473 0.000058601 -0.000014813 -0.000046212 0.000075267 -0.000033451 -0.000099445 0.000043203 -0.000072606 0.000009010 -0.000026176 0.000041669 0.000108039 -0.000088041 -0.000033426 0.000051136 0.000000319 0.000064806 0.000109653 -0.000071583 0.000006902 0.000005306 0.000028714 -0.000069028 0.000015665 -0.000037666 -0.000114132 0.000013571 0.000021469 0.000002479 -0.000047280 -0.000068960 0.000003701 -0.000039457 0.000024350 0.000006557 0.000047808 -0.000029714 0.000044890 -0.000054886 0.000041465 -0.000014427 0.000047844 0.000091505 0.000023570 0.000015314 -0.000004851 0.000030753 0.000016880 -0.000027037 -0.000016050 0.000001643 -0.000021234 -0.000002963 -0.000013987 0.000018162 -0.000012452 -0.000011467 0.000007831 0.000003931 0.000031335 0.000014595 0.000007687 0.000007074 -0.000027229 0.000004408 0.000018959 -0.000010123 -0.000016801 0.000000342 -0.000001405 -0.000016180 -0.000005496 0.000011222 0.000016129 0.000007395 -0.000023922 0.000044364 0.000030192 -0.000013682 0.000048182 0.000008323 0.000009503 0.000023582 -0.000009316 0.000003623 0.000004368 -0.000064710 -0.000002394 -0.000012592 -0.000006413 -0.000021755 0.000005547 0.000004619 0.000005878 0.000051526 0.000025044 -0.000000753 0.000028731 0.000001970 -0.000017799 0.000029581 -0.000009270 -0.000004103 -0.000014981 0.000015425 0.000014502 0.000008172 -0.000003980 0.000011716 0.000004951 0.000005697 0.000003315 -0.000000410 0.000010573 0.000006837 -0.000000387 -0.000013054 -0.000019109 -0.000001067 -0.000006023 -0.000009472 0.000008771 -0.000012090 -0.000012825 -0.000013029 0.000001289 -0.000001686 -0.000008196 0.000003822 0.000020307 -0.000004403 0.000001843 -0.000001038 0.000002437 -0.000007413 -0.000000584 -0.000001841 -0.000008775 -0.000005371 346.27629999999976 AuxInfo=1/0/N:23,18,19,28,26,27,22,21,24,25,17,16,7,8,11,12,20,5,14,10,9,15,13,6,4,2,3,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:55ONNN2CCCCC3C3CCC3C3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s5;s6;s6;s2s7;s2s8;s3s9;s10s13;s4s9;s10;s14;s2;s3;s15;s16;s17s21;s19;s20;s20;s24;s25;s26s27;s5;s7;s7;s8;s8;s11;s11;s12;s12;s1;s16;s17;s18;s18;s18;s19;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216363 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27629999999976 0 1 AuxInfo=1/0/N:23,18,19,28,26,27,22,21,24,25,17,16,7,8,11,12,20,5,14,10,9,15,13,6,4,2,3,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:55ONNN2CCCCC3C3CCC3C3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s5;s6;s6;s2s7;s2s8;s3s9;s10s13;s4s9;s10;s14;s2;s3;s15;s16;s17s21;s19;s20;s20;s24;s25;s26s27;s5;s7;s7;s8;s8;s11;s11;s12;s12;s1;s16;s17;s18;s18;s18;s19;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16364.inp" -scrdir="/scratch/" chk=000216363-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216363 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000068 0.078816 0.023318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.018540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2624.9985519812 334 780 334 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C24H27N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27629999999976 AuxInfo=1/0/N:23,18,19,28,26,27,22,21,24,25,17,16,7,8,11,12,20,5,14,10,9,15,13,6,4,2,3,1/E:(5,6)(9,10)(13,14)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:55ONNN2CCCCC3C3CCC3C3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s5;s5;s6;s6;s2s7;s2s8;s3s9;s10s13;s4s9;s10;s14;s2;s3;s15;s16;s17s21;s19;s20;s20;s24;s25;s26s27;s5;s7;s7;s8;s8;s11;s11;s12;s12;s1;s16;s17;s18;s18;s18;s19;s19;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1855141 0.1643409 0.1102868 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 21418 LenP2D= 65628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.89D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 319 320 320 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1168.19221236754 -1168.26556747538 -0.073355107842 -1168.54267670937 -0.277109233993 -1168.54579252188 -0.003115812511 -1168.63630725609 -0.090514734201 -1168.64189049873 -0.005583242648 -1168.64301533736 -0.001124838631 -1168.64317646151 -0.000161124146 -1168.64319634426 -0.000019882747 -1168.64316897549 0.000027368773 -1168.64318141777 -0.000012442283 -1168.64317389337 0.000007524398 -1168.64318302327 -0.000009129902 -1168.64318326805 -0.000000244781 -1168.64318327040 -0.000000002347 -1168.64318327073 -0.000000000327 -1168.64318327073 -0.000000000001 -1168.64318327074 -0.000000000010 -1168.64318327 18 1.162695498598e+03 -7.967551090886e+03 3.011213857036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523208 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 8.29D+02 1.20D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.67D+02 3.27D+00. 165 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 5.60D-01 5.69D-02. 165 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 2.60D-04 8.40D-04. 101 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 4.80D-08 1.39D-05. 9 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 5.15D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 3.30D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 772 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.988 19.952 280.192 13.234 -43.548 207.615 699.507 29.100 505.843 37.205 -145.812 380.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14389.800S 2017-11-22T16:13:31.000+01:00 -18.76429 -14.07842 -14.01781 -13.97673 -9.97337 -9.95093 -9.94204 -9.93162 -9.93115 -9.91795 -9.91764 -9.91577 -9.91312 -9.91185 -9.91074 -9.90728 -9.90692 -9.90157 -9.90128 -9.89972 -9.89926 -9.89817 -9.89764 -9.89728 -9.89350 -9.89274 -9.88167 -9.87824 -0.96150 -0.93091 -0.83038 -0.80506 -0.78789 -0.76199 -0.75106 -0.72426 -0.69696 -0.68897 -0.67305 -0.66966 -0.66380 -0.66013 -0.63900 -0.60400 -0.58894 -0.57646 -0.55573 -0.55038 -0.54625 -0.53725 -0.52030 -0.50807 -0.50140 -0.48348 -0.47498 -0.45086 -0.44594 -0.43986 -0.42929 -0.41989 -0.41271 -0.40762 -0.40099 -0.39899 -0.39505 -0.39281 -0.39122 -0.38699 -0.38180 -0.36876 -0.36330 -0.36125 -0.35933 -0.35315 -0.34459 -0.34239 -0.33837 -0.33360 -0.32873 -0.32491 -0.32101 -0.31587 -0.31530 -0.30619 -0.29970 -0.29640 -0.29165 -0.29071 -0.27028 -0.26884 -0.26372 -0.26088 -0.24708 -0.24000 -0.23561 -0.22320 -0.21685 -0.19518 -0.18922 -0.15226 -0.07001 -0.05623 -0.04320 -0.02787 0.01323 0.02910 0.05848 0.06473 0.08160 0.08302 0.08819 0.09322 0.09522 0.10117 0.10523 0.10862 0.11453 0.11629 0.11917 0.12057 0.12754 0.13075 0.13820 0.13839 0.14073 0.14414 0.14557 0.15091 0.15471 0.15768 0.16220 0.16671 0.16950 0.17125 0.17813 0.18134 0.18201 0.18402 0.19094 0.19648 0.19827 0.20033 0.20266 0.21160 0.21651 0.21817 0.21987 0.22276 0.22625 0.22712 0.23199 0.23490 0.23903 0.24412 0.24845 0.25196 0.25431 0.26082 0.26329 0.27031 0.27154 0.28065 0.28219 0.28583 0.28893 0.29173 0.29875 0.30170 0.31202 0.31720 0.32298 0.32619 0.33655 0.33972 0.34332 0.34382 0.34592 0.35135 0.35441 0.35826 0.36134 0.36577 0.37207 0.37250 0.37507 0.38137 0.38787 0.39118 0.39473 0.39769 0.40038 0.40778 0.41090 0.41615 0.41932 0.42259 0.42467 0.43837 0.44064 0.44631 0.45527 0.45850 0.46333 0.47265 0.47538 0.48617 0.48801 0.49595 0.50446 0.50464 0.51803 0.52407 0.53426 0.53749 0.54198 0.55153 0.55833 0.56999 0.57040 0.58479 0.58869 0.60055 0.60104 0.60900 0.61827 0.62436 0.63795 0.64345 0.65156 0.65978 0.66236 0.67074 0.68519 0.69631 0.70178 0.71500 0.72477 0.73692 0.74850 0.75861 0.77132 0.78777 0.80669 0.83261 0.83652 0.84810 0.86391 0.86905 0.87657 0.89393 0.90942 0.92012 0.92675 0.93668 0.94509 0.95519 0.95680 0.96268 0.97181 0.98172 0.98835 0.99454 0.99607 1.00036 1.01359 1.03069 1.04301 1.05272 1.06152 1.07067 1.07747 1.09164 1.09811 1.10969 1.12488 1.13838 1.14608 1.15227 1.15933 1.15965 1.17213 1.19023 1.21083 1.21225 1.22445 1.23261 1.24179 1.24854 1.25524 1.27808 1.29788 1.31107 1.32394 1.33200 1.35476 1.36935 1.40138 1.41581 1.47095 1.50124 1.52080 1.54026 1.54849 1.56706 1.57379 1.77171 22.31088 22.43384 22.49845 22.50981 22.53185 22.56337 22.56840 22.58524 22.59691 22.60024 22.60964 22.61919 22.65142 22.65882 22.68552 22.69254 22.70411 22.71518 22.73096 22.73823 22.76871 22.79453 22.80571 22.84371 31.50223 31.54928 31.57378 41.56514 1-A. Mulliken charges: 1 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 O N N N C C C C C C C C C C C C C 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 H H H H H H H H H H H -0.458345 -0.043809 -0.160872 -0.110513 -0.049501 0.097361 -0.429631 -0.441973 -0.013965 0.179927 -0.413250 -0.418844 0.040152 0.240079 -0.073684 -0.374510 -0.415327 -0.619338 -0.353397 0.335663 -0.253718 -0.243542 -0.666428 -0.391745 -0.426905 -0.244396 -0.260242 -0.249394 0.231761 0.213606 0.219394 0.211080 0.232674 0.213973 0.178082 0.176511 0.212541 0.344377 0.265575 0.243116 0.185878 0.221700 0.221474 0.213875 0.249515 0.229965 0.228698 0.240281 0.221123 0.232344 0.263482 0.294571 0.223164 0.225937 0.225448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.113968 -0.043809 -0.160872 -0.110513 0.182260 0.097361 0.003369 0.001781 -0.013965 0.179927 -0.021196 -0.029791 0.040152 0.240079 -0.073684 -0.108935 -0.172211 0.009714 0.109994 0.335663 -0.023753 -0.014844 0.027320 -0.128263 -0.132334 -0.021232 -0.034305 -0.023946 0.00000 -9.34929960e-01 -5.91741365e-01 3.11430901e-01 3.80987673e+02 1.99518840e+01 2.80192271e+02 1.32340801e+01 -4.35476443e+01 2.07614662e+02 -6.2668 -3.3092 -0.0004 0.0003 0.0006 4.4080 26.2594 35.0090 43.0737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2444 34.9503 43.0598 48.4129 55.2637 60.9844 81.4373 91.7596 116.1564 125.4968 159.7493 171.7385 187.3714 204.4948 217.5566 222.2888 227.4242 241.1056 256.7266 262.8308 286.4703 290.5300 323.8149 339.0651 347.8444 370.3845 373.8460 387.6172 409.1804 428.0125 447.0678 453.5557 476.1441 480.2387 492.0008 528.2242 536.6412 563.1349 589.1945 615.2131 645.0179 653.5572 660.6373 678.2367 705.5400 709.3850 733.4825 743.9408 758.7528 767.6992 777.2441 788.4632 794.0539 821.4039 842.3721 865.9371 875.0607 879.7533 922.0653 942.1259 946.7850 957.2772 962.5313 973.4784 982.0506 985.6969 986.9218 991.8997 993.9956 1004.3888 1018.2550 1023.0069 1026.0349 1044.4259 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