Gaussian 09 GINC-KIMIK2068 CBGUSER 000275163 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,14,15,18,19,9,10,11,12,16,17,5,6,7,8,13,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3/rA:48OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s2;s9s10;s11s12;s13;s13;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26670.inp" -scrdir="/scratch/" chk=000275163.chk nprocshared=4 mem=3GB #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 000275163 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 16 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 1 15.9949146 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 1.0078250 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 2 43 3 4 13 5 6 21 7 8 22 9 23 24 10 25 26 11 27 28 12 29 30 14 31 32 14 33 34 15 35 36 15 37 38 16 17 39 40 41 42 18 44 19 45 20 46 20 47 48 1.4512 0.9812 1.558 1.5608 1.5263 1.5389 1.5413 1.1212 1.5415 1.5434 1.1169 1.5362 1.1075 1.105 1.534 1.1081 1.1065 1.5335 1.1084 1.1073 1.5337 1.1074 1.1087 1.5356 1.1056 1.1067 1.5356 1.1067 1.1057 1.5343 1.1062 1.1068 1.5342 1.1071 1.1061 1.4025 1.4029 1.1053 1.107 1.1055 1.1068 1.3979 1.0891 1.3968 1.0925 1.3981 1.0884 1.3985 1.0885 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 6 2 2 2 7 7 8 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 11 11 27 4 4 4 12 12 29 5 5 5 14 14 31 6 6 6 14 14 33 7 7 7 15 15 35 8 8 8 15 15 37 2 2 16 9 9 9 10 10 39 11 11 11 12 12 41 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 43 3 4 13 4 13 13 5 6 21 6 21 21 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 15 37 38 37 38 38 16 17 17 10 39 40 39 40 40 12 41 42 41 42 42 18 44 44 19 45 45 20 46 46 20 47 47 19 48 48 110.2616 102.0296 108.3108 108.4546 113.3949 112.2761 111.7458 112.7374 111.1948 106.3958 110.0937 108.7076 107.4793 110.9446 110.6623 108.1699 110.0274 108.467 108.4888 110.4153 109.9424 110.6618 109.3602 109.7829 106.5979 110.7079 109.2288 110.2241 110.4546 109.9163 106.2109 111.6055 109.4957 110.0806 110.1623 109.6874 105.638 111.5708 110.2656 109.5229 109.4751 109.82 106.035 111.2982 109.7652 109.8566 109.9116 109.739 106.1386 111.2604 109.8667 109.7607 109.8475 109.9389 106.0327 111.3691 109.6996 109.8827 109.9416 109.7732 106.0346 111.4567 109.7376 109.7408 109.7522 109.9903 106.0173 121.2309 119.5593 119.2041 111.2577 109.9817 109.6566 110.0223 109.6007 106.1931 110.8554 110.0831 109.7813 110.061 109.8406 106.1096 120.2958 120.2469 119.4571 120.436 119.2987 120.2627 120.2382 119.8063 119.9555 120.1271 119.8579 120.0147 119.698 120.1482 120.1537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 13 13 13 1 1 3 3 4 4 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 2 2 17 17 2 2 16 16 13 13 44 44 13 13 45 45 16 16 46 46 17 17 47 47 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 10 10 10 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 4 13 5 6 21 5 6 21 5 6 21 7 8 22 7 8 22 7 8 22 16 17 16 17 16 17 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 10 39 40 10 39 40 10 39 40 9 39 40 9 39 40 9 39 40 12 41 42 12 41 42 12 41 42 11 41 42 11 41 42 11 41 42 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 -166.0629 -46.1849 75.2709 176.2084 -59.5949 57.1427 59.9646 -175.8387 -59.1011 -67.8752 56.3214 173.059 -56.7948 65.6339 -175.6496 55.6856 178.1144 -63.1691 -176.2 -53.7712 64.9453 -165.0254 15.8553 83.0033 -96.1159 -45.7053 135.1754 -177.188 62.0593 -55.4305 58.0117 -62.741 179.7692 -59.4753 179.772 62.2822 176.3937 54.5549 -61.7786 -57.9253 -179.7641 63.9025 60.3207 -61.5181 -177.8516 178.4048 56.1634 -59.5509 55.6081 -66.6333 177.6525 -62.9197 174.8389 59.1247 -178.4328 59.6879 -56.6287 -55.4702 -177.3495 66.334 63.0443 -58.8351 -175.1516 -56.7643 -178.6687 64.9845 64.3354 -57.569 -173.9158 -179.0395 59.056 -57.2908 56.3276 -65.5399 178.2383 177.4439 55.5764 -60.6454 -65.6807 172.4518 56.23 -56.1547 -178.0994 65.7026 65.7028 -56.2419 -172.4399 -178.4252 59.63 -56.5679 55.9249 -65.8648 178.0179 178.2596 56.4699 -59.6474 -65.7073 172.503 56.3857 54.9821 177.1479 -66.43 176.8016 -61.0326 55.3894 -66.835 55.3308 171.7529 -54.7048 -176.847 66.74 67.1739 -54.9684 -171.3813 -176.5119 61.3458 -55.0672 55.3816 177.3953 -66.1518 177.1861 -60.8002 55.6527 -66.5391 55.4746 171.9274 -55.3138 -177.3405 66.1847 66.4674 -55.5592 -172.034 -177.2627 60.7106 -55.7642 -179.3406 0.832 -0.2182 179.9544 179.4857 0.072 0.3485 -179.0652 -0.0413 179.9433 179.7874 -0.2279 -0.2192 179.9842 179.1889 -0.6077 0.1733 -179.9524 -179.8113 0.063 -0.0435 -179.9179 179.7527 -0.1216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 14357 LenP2D= 45971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.94D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00457 0.00466 0.00472 0.00482 0.00555 0.00563 0.00584 0.00871 0.01090 0.01472 0.01792 0.01813 0.01835 0.01891 0.02060 0.02091 0.02107 0.02111 0.02115 0.02117 0.02121 0.02239 0.03359 0.03588 0.03646 0.03692 0.03858 0.03910 0.04101 0.04156 0.04515 0.04635 0.04741 0.04774 0.04807 0.04822 0.04859 0.04919 0.05408 0.05467 0.05572 0.05592 0.05621 0.05965 0.06096 0.06436 0.06458 0.06891 0.07940 0.07982 0.08018 0.08026 0.08055 0.08066 0.08091 0.08137 0.08145 0.08216 0.08264 0.08292 0.08419 0.08740 0.08841 0.11988 0.12022 0.12061 0.12216 0.14412 0.14562 0.15520 0.15777 0.15973 0.15999 0.16000 0.16014 0.16024 0.16392 0.16938 0.18102 0.18397 0.20872 0.21209 0.21794 0.22010 0.22024 0.23532 0.24557 0.26764 0.27126 0.27241 0.27356 0.27705 0.27780 0.27933 0.28678 0.28787 0.28878 0.28998 0.29154 0.29217 0.30371 0.30689 0.31541 0.32194 0.32606 0.32797 0.32834 0.32853 0.32917 0.32922 0.32929 0.32940 0.32948 0.32954 0.32969 0.33000 0.33014 0.33052 0.33065 0.33080 0.33099 0.33143 0.33238 0.33570 0.34567 0.34988 0.35029 0.35086 0.35152 0.38367 0.41746 0.41821 0.45414 0.45561 0.45978 0.48868 0.51432 RFO step: Lambda=-5.11123212D-07. 1 2 3 0.00239587 0.00000254 0.00000000 0.00000144 0.00000002 0.00000002 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 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 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 2.81800 1.87372 2.96991 2.97666 2.92429 2.92968 2.93194 2.09730 2.93313 2.93986 2.09759 2.92830 2.09530 2.09272 2.92302 2.08715 2.09447 2.92666 2.09439 2.09032 2.92336 2.08989 2.10245 2.92367 2.09349 2.09792 2.92242 2.09798 2.09326 2.92092 2.09302 2.09862 2.92074 2.09760 2.09278 2.68529 2.68238 2.09317 2.09745 2.09276 2.09747 2.66927 2.07017 2.67011 2.06878 2.67151 2.07157 2.67070 2.07164 2.07085 1.88287 1.79299 1.89032 1.91043 1.97388 1.94614 1.94275 1.99537 1.96371 1.83241 1.91614 1.88672 1.86115 1.97857 1.95008 1.87813 1.91251 1.87445 1.86467 1.93813 1.90922 1.93625 1.90175 1.90797 1.86894 1.93915 1.90785 1.91252 1.92778 1.90194 1.87339 1.95251 1.89804 1.93037 1.92147 1.89787 1.86148 1.95380 1.92616 1.91286 1.92051 1.87662 1.87140 1.94848 1.91691 1.90464 1.92476 1.90299 1.86396 1.94205 1.90957 1.91720 1.90724 1.92300 1.86304 1.95755 1.91255 1.90475 1.92435 1.90068 1.86132 1.93812 1.90716 1.91722 1.90871 1.92778 1.86324 2.12855 2.09638 2.05798 1.93602 1.92274 1.90467 1.92904 1.90420 1.86559 1.93136 1.92587 1.90721 1.92824 1.90460 1.86518 2.11354 2.09755 2.07208 2.11448 2.07205 2.09658 2.10063 2.08754 2.09500 2.10015 2.08831 2.09471 2.07954 2.10094 2.10270 -3.14068 -1.04821 1.07284 3.00120 -1.08072 0.93656 0.96763 -3.11429 -1.09701 -1.23757 0.96370 2.98098 -1.09324 1.07815 3.11981 0.88192 3.05331 -1.18821 3.08892 -1.02287 1.01879 -2.84695 0.32035 1.46434 -1.65155 -0.75783 2.40947 -3.06398 1.11955 -0.93839 0.99336 -1.10629 3.11895 -1.03047 -3.13012 1.09513 3.03653 0.90458 -1.14396 -1.00329 -3.13523 1.09941 1.03664 -1.09530 3.13933 -3.13732 1.01981 -1.01882 0.95424 -1.17182 3.07274 -1.06506 3.09206 1.05343 3.09630 0.95087 -1.10627 -0.97899 -3.12443 1.10163 1.04653 -1.09891 3.12714 -0.97833 -3.11894 1.12643 1.12575 -1.01486 -3.05268 -3.12034 1.02223 -1.01559 0.99299 -1.11624 3.12721 3.11332 1.00409 -1.03565 -1.11595 3.05801 1.01827 -0.96037 -3.10358 1.14738 1.15217 -0.99104 -3.02326 -3.09753 1.04245 -0.98978 0.99699 -1.10997 3.13463 -3.13756 1.03867 -0.99992 -1.10486 3.07137 1.03279 0.95209 3.09371 -1.14633 3.08822 -1.05335 0.98979 -1.15363 0.98799 3.03113 -0.95767 -3.09564 1.14103 1.15292 -0.98505 -3.03157 -3.08854 1.05668 -0.98984 0.95232 3.09190 -1.14531 3.08885 -1.05476 0.99121 -1.15778 0.98180 3.02777 -0.96512 -3.10331 1.13407 1.14093 -0.99727 -3.04306 -3.09663 1.04836 -0.99744 -3.12334 0.02529 -0.00691 -3.14147 3.12746 -0.00111 0.01055 -3.11802 -0.00116 -3.13844 3.13350 -0.00378 -0.00616 3.14090 3.12223 -0.01390 0.00576 -3.13691 -3.14016 0.00036 -0.00215 3.14051 3.13396 -0.00656 -0.00027 0.00005 0.00008 -0.00001 -0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00005 -0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00011 -0.00002 -0.00006 0.00000 -0.00005 -0.00002 -0.00011 -0.00002 -0.00002 -0.00001 -0.00006 -0.00003 0.00002 0.00008 0.00001 -0.00003 0.00014 -0.00010 -0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 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0.00006 0.00005 -0.00005 0.00010 -0.00006 -0.00007 0.00003 0.00017 -0.00014 -0.00002 -0.00009 -0.00002 0.00003 -0.00006 0.00006 0.00008 -0.00014 0.00003 0.00002 -0.00015 0.00013 0.00013 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00145 0.00177 0.00152 0.00239 0.00278 0.00226 0.00254 0.00293 0.00241 0.00203 0.00242 0.00191 -0.00186 -0.00183 -0.00179 -0.00204 -0.00201 -0.00198 -0.00145 -0.00142 -0.00139 0.00106 0.00061 0.00144 0.00099 0.00068 0.00024 0.00025 0.00040 0.00012 0.00003 0.00019 -0.00009 0.00029 0.00045 0.00017 -0.00085 -0.00087 -0.00088 -0.00005 -0.00007 -0.00008 -0.00026 -0.00028 -0.00029 0.00005 0.00016 0.00014 -0.00001 0.00010 0.00008 -0.00016 -0.00005 -0.00007 0.00026 0.00019 0.00033 0.00027 0.00021 0.00034 0.00040 0.00033 0.00047 -0.00024 -0.00021 -0.00024 -0.00039 -0.00035 -0.00039 -0.00026 -0.00023 -0.00026 0.00006 0.00012 -0.00002 0.00018 0.00023 0.00010 0.00018 0.00023 0.00010 -0.00035 -0.00027 -0.00043 -0.00042 -0.00034 -0.00050 -0.00041 -0.00032 -0.00048 -0.00008 -0.00001 -0.00007 0.00004 0.00011 0.00005 -0.00013 -0.00006 -0.00012 0.00037 0.00023 0.00034 0.00035 0.00020 0.00031 0.00036 0.00021 0.00032 -0.00017 -0.00005 -0.00016 -0.00019 -0.00007 -0.00017 -0.00015 -0.00003 -0.00013 0.00047 0.00020 0.00038 0.00045 0.00019 0.00037 0.00050 0.00023 0.00042 -0.00027 -0.00010 -0.00025 -0.00034 -0.00017 -0.00032 -0.00037 -0.00021 -0.00035 -0.00015 0.00020 0.00028 0.00063 0.00009 0.00027 -0.00034 -0.00016 -0.00002 -0.00001 -0.00036 -0.00035 0.00013 0.00018 -0.00005 0.00000 -0.00020 -0.00005 -0.00021 -0.00006 0.00014 0.00000 0.00009 -0.00005 2.81738 1.87377 2.97023 2.97686 2.92431 2.92970 2.93191 2.09734 2.93320 2.93971 2.09752 2.92830 2.09526 2.09265 2.92299 2.08716 2.09446 2.92664 2.09441 2.09026 2.92327 2.08989 2.10254 2.92363 2.09348 2.09793 2.92235 2.09798 2.09326 2.92087 2.09300 2.09863 2.92059 2.09762 2.09279 2.68526 2.68228 2.09313 2.09747 2.09270 2.09750 2.66912 2.07016 2.67005 2.06879 2.67148 2.07154 2.67056 2.07162 2.07083 1.88285 1.79272 1.89014 1.91019 1.97435 1.94630 1.94276 1.99615 1.96341 1.83213 1.91614 1.88662 1.86098 1.97855 1.95013 1.87795 1.91251 1.87451 1.86476 1.93794 1.90921 1.93641 1.90173 1.90789 1.86909 1.93921 1.90794 1.91239 1.92771 1.90195 1.87342 1.95246 1.89804 1.93039 1.92140 1.89795 1.86148 1.95385 1.92624 1.91285 1.92049 1.87666 1.87125 1.94849 1.91690 1.90466 1.92473 1.90298 1.86399 1.94193 1.90962 1.91726 1.90723 1.92297 1.86310 1.95739 1.91265 1.90481 1.92431 1.90067 1.86137 1.93816 1.90711 1.91731 1.90865 1.92771 1.86327 2.12871 2.09624 2.05797 1.93593 1.92272 1.90470 1.92898 1.90426 1.86567 1.93122 1.92590 1.90723 1.92809 1.90473 1.86531 2.11352 2.09755 2.07210 2.11451 2.07203 2.09657 2.10067 2.08751 2.09501 2.10013 2.08834 2.09470 2.07953 2.10098 2.10267 -3.13924 -1.04644 1.07436 3.00359 -1.07794 0.93882 0.97017 -3.11136 -1.09459 -1.23554 0.96612 2.98288 -1.09510 1.07632 3.11802 0.87988 3.05130 -1.19019 3.08747 -1.02429 1.01740 -2.84590 0.32096 1.46577 -1.65055 -0.75714 2.40972 -3.06373 1.11995 -0.93826 0.99340 -1.10610 3.11887 -1.03017 -3.12967 1.09530 3.03567 0.90371 -1.14485 -1.00334 -3.13530 1.09933 1.03638 -1.09559 3.13904 -3.13727 1.01997 -1.01868 0.95423 -1.17172 3.07282 -1.06522 3.09201 1.05337 3.09656 0.95106 -1.10593 -0.97872 -3.12422 1.10197 1.04692 -1.09858 3.12761 -0.97857 -3.11915 1.12618 1.12536 -1.01521 -3.05307 -3.12061 1.02200 -1.01585 0.99305 -1.11612 3.12720 3.11350 1.00432 -1.03554 -1.11577 3.05824 1.01837 -0.96073 -3.10385 1.14695 1.15174 -0.99138 -3.02376 -3.09794 1.04213 -0.99026 0.99691 -1.10998 3.13455 -3.13752 1.03878 -0.99987 -1.10498 3.07131 1.03266 0.95247 3.09394 -1.14599 3.08856 -1.05315 0.99010 -1.15327 0.98820 3.03146 -0.95785 -3.09569 1.14087 1.15272 -0.98512 -3.03174 -3.08869 1.05665 -0.98997 0.95279 3.09210 -1.14493 3.08931 -1.05457 0.99159 -1.15728 0.98203 3.02819 -0.96539 -3.10342 1.13383 1.14059 -0.99744 -3.04338 -3.09700 1.04815 -0.99779 -3.12348 0.02548 -0.00663 -3.14085 3.12755 -0.00084 0.01021 -3.11817 -0.00118 -3.13845 3.13315 -0.00413 -0.00602 3.14108 3.12218 -0.01390 0.00556 -3.13696 -3.14037 0.00030 -0.00201 3.14051 3.13405 -0.00662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000028 0.009531 0.002396 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.000357e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 2 43 3 4 13 5 6 21 7 8 22 9 23 24 10 25 26 11 27 28 12 29 30 14 31 32 14 33 34 15 35 36 15 37 38 16 17 39 40 41 42 18 44 19 45 20 46 20 47 48 1.4912 0.9915 1.5716 1.5752 1.5475 1.5503 1.5515 1.1098 1.5521 1.5557 1.11 1.5496 1.1088 1.1074 1.5468 1.1045 1.1083 1.5487 1.1083 1.1061 1.547 1.1059 1.1126 1.5471 1.1078 1.1102 1.5465 1.1102 1.1077 1.5457 1.1076 1.1105 1.5456 1.11 1.1075 1.421 1.4195 1.1077 1.1099 1.1074 1.1099 1.4125 1.0955 1.413 1.0948 1.4137 1.0962 1.4133 1.0963 1.0958 -DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 1 1 1 3 3 4 2 2 2 5 5 6 2 2 2 7 7 8 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 11 11 27 4 4 4 12 12 29 5 5 5 14 14 31 6 6 6 14 14 33 7 7 7 15 15 35 8 8 8 15 15 37 2 2 16 9 9 9 10 10 39 11 11 11 12 12 41 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 43 3 4 13 4 13 13 5 6 21 6 21 21 7 8 22 8 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 14 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 15 37 38 37 38 38 16 17 17 10 39 40 39 40 40 12 41 42 41 42 42 18 44 44 19 45 45 20 46 46 20 47 47 19 48 48 107.8807 102.7309 108.3071 109.4594 113.0953 111.5056 111.3116 114.3262 112.5126 104.9891 109.7869 108.101 106.6361 113.3638 111.7311 107.6091 109.5785 107.3982 106.8377 111.0467 109.3904 110.9391 108.9624 109.3184 107.0821 111.1052 109.3117 109.5794 110.4534 108.9731 107.3374 111.8705 108.7495 110.6019 110.0921 108.7397 106.6549 111.9445 110.361 109.5986 110.037 107.5227 107.2232 111.6397 109.831 109.128 110.2805 109.0333 106.7969 111.2712 109.4101 109.8476 109.2768 110.1797 106.7445 112.1592 109.5813 109.1341 110.257 108.9012 106.6456 111.0458 109.2724 109.8486 109.361 110.4536 106.7557 121.9567 120.1138 117.9137 110.9259 110.1648 109.1296 110.5257 109.1029 106.8902 110.659 110.3441 109.2749 110.4798 109.1256 106.867 121.0968 120.1806 118.7214 121.1507 118.7196 120.1254 120.3574 119.6074 120.0348 120.3297 119.6515 120.018 119.1489 120.3753 120.4758 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 1 1 1 4 4 4 13 13 13 1 1 1 3 3 3 13 13 13 1 1 3 3 4 4 2 2 2 6 6 6 21 21 21 2 2 2 5 5 5 21 21 21 2 2 2 8 8 8 22 22 22 2 2 2 7 7 7 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 2 2 17 17 2 2 16 16 13 13 44 44 13 13 45 45 16 16 46 46 17 17 47 1 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 10 10 10 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 4 13 5 6 21 5 6 21 5 6 21 7 8 22 7 8 22 7 8 22 16 17 16 17 16 17 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 15 37 38 15 37 38 15 37 38 10 39 40 10 39 40 10 39 40 9 39 40 9 39 40 9 39 40 12 41 42 12 41 42 12 41 42 11 41 42 11 41 42 11 41 42 18 44 18 44 19 45 19 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 -179.948 -60.058 61.4694 171.9562 -61.9207 53.6609 55.4414 -178.4355 -62.8539 -70.9073 55.2158 170.7974 -62.6383 61.7734 178.752 50.5301 174.9419 -68.0796 176.982 -58.6063 58.3723 -163.1184 18.3547 83.9004 -94.6266 -43.4203 138.0527 -175.5531 64.1455 -53.7657 56.9155 -63.3859 178.7029 -59.0414 -179.3427 62.7461 173.9802 51.8288 -65.5443 -57.4841 -179.6355 62.9915 59.395 -62.7563 179.8706 -179.755 58.4305 -58.374 54.6739 -67.1405 176.0549 -61.0237 177.1618 60.3573 177.4052 54.4807 -63.3844 -56.092 -179.0164 63.1185 59.9615 -62.9629 179.172 -56.054 -178.7022 64.5396 64.5008 -58.1474 -174.9057 -178.7826 58.5692 -58.189 56.894 -63.9556 179.176 178.3799 57.5302 -59.3381 -63.9393 175.211 58.3427 -55.0254 -177.8222 65.74 66.0143 -56.7824 -173.2203 -177.4753 59.7279 -56.71 57.1231 -63.5968 179.6009 -179.7689 59.5112 -57.2911 -63.3035 175.9765 59.1742 54.5509 177.2564 -65.68 176.9417 -60.3527 56.7109 -66.0979 56.6076 173.6712 -54.8707 -177.367 65.3761 66.0572 -56.4391 -173.696 -176.9605 60.5433 -56.7136 54.5642 177.1527 -65.6216 176.9781 -60.4333 56.7924 -66.3357 56.2529 173.4785 -55.2973 -177.8068 64.9776 65.3703 -57.1392 -174.3547 -177.4239 60.0666 -57.1489 -178.9539 1.4489 -0.3959 -179.9931 179.1902 -0.0636 0.6046 -178.6492 -0.0664 -179.8196 179.5366 -0.2166 -0.3528 179.9602 178.8907 -0.7964 0.3299 -179.7316 -179.918 0.0206 -0.1235 179.938 179.5624 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 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6.957743 5.221886 2.178626 6.763169 5.578661 6.179620 6.752973 7.260621 7.520725 2.578318 4.523047 3.091983 2.496771 4.226198 4.056875 4.785826 3.320929 6.679965 6.601810 1.780614 0.000000 4.308815 4.241121 2.825482 5.299790 3.397235 2.183235 5.186587 6.653045 2.834850 1.110202 6.608737 7.812104 5.098061 2.181225 7.739372 5.968258 5.473049 6.997855 6.582802 7.278525 2.555452 5.630141 4.065948 4.230248 2.510317 3.092402 5.126887 4.472361 7.034072 6.697677 3.847226 2.666370 0.000000 4.903974 4.774553 3.514919 6.114102 3.983930 2.187019 6.395220 7.357442 3.510876 1.107704 7.873697 8.669716 5.116308 2.191000 8.871788 5.905219 5.160126 6.629061 5.977463 6.670795 3.757820 6.357073 4.200923 5.035316 2.527347 2.500199 6.391173 5.808926 7.485935 7.441401 4.356406 3.843065 1.779933 0.000000 5.082366 4.791788 5.115166 3.522559 5.311927 6.570551 2.185184 3.967995 6.084813 7.206790 1.107577 3.506468 6.080672 7.340982 2.191194 6.449834 7.220162 7.798960 8.447648 8.709885 4.530900 3.798887 6.122398 4.501711 6.757862 7.270493 2.505053 2.502215 5.025344 4.158271 6.538315 5.572979 6.829399 8.261626 0.000000 5.077796 4.305263 4.706781 2.852795 4.520011 6.256268 2.181593 3.392553 5.489462 6.989544 1.110540 2.825181 5.301371 6.864857 2.175899 5.306429 6.606905 6.584384 7.672380 7.670849 4.481039 2.617071 5.109386 3.534513 6.659650 6.732569 3.100484 2.477075 4.238729 4.043588 5.751272 5.255464 6.869235 8.067686 1.778961 0.000000 5.046612 4.272917 5.370286 2.838845 5.396910 6.755621 3.388074 2.181457 6.785182 7.909815 2.823509 1.110001 4.598806 7.937287 2.181388 4.337441 5.731076 5.288328 6.480641 6.296098 5.570679 2.583454 5.535053 4.633956 7.031896 6.901902 4.085271 4.201361 2.515378 3.081597 7.088919 6.912576 8.064976 8.861004 3.837787 2.652799 0.000000 5.061490 4.773234 6.121196 3.527790 6.541547 7.367191 3.991566 2.186999 7.967415 8.656207 3.508115 1.107451 5.086423 8.966812 2.193528 5.151629 5.897520 5.989884 6.640744 6.688049 6.230101 3.780397 6.726411 5.935517 7.381868 7.557378 4.247470 5.031968 2.508723 2.485250 8.442226 8.029753 8.741689 9.532153 4.355979 3.835849 1.779699 0.000000 6.156723 5.538557 3.999732 6.434101 3.521329 3.517261 6.481613 7.919226 2.191360 2.195388 7.702123 8.937216 6.042606 1.107659 8.974874 6.403135 6.598277 7.236714 7.413794 7.713933 4.127890 6.329533 3.843851 4.351364 4.361406 3.832964 6.797306 5.595430 8.164220 8.269642 2.538075 2.496030 2.503724 2.542570 7.985506 7.604092 8.887137 9.949288 0.000000 5.563922 4.735426 3.424205 5.767760 2.844663 2.832504 6.236424 7.134551 2.179693 2.178763 7.495798 8.246459 4.822665 1.109925 8.583396 5.004358 5.319846 5.646650 5.932291 6.088988 4.022542 5.556836 2.664653 3.842260 3.837043 2.644195 6.655524 5.550698 7.158187 7.583712 2.499934 3.091088 3.092626 2.497312 8.014496 7.341106 8.119855 9.191336 1.781356 0.000000 5.881944 5.542534 6.434666 4.019855 6.635848 7.896671 3.526324 3.513887 7.770099 8.869190 2.192205 2.193854 6.387017 9.016442 1.107440 6.494472 7.458072 7.610787 8.447620 8.522662 6.189591 4.166986 7.130500 5.778934 8.027711 8.349094 3.878721 4.344936 4.356342 3.800686 8.148332 7.533758 8.709628 9.883052 2.539385 2.493203 2.507741 2.541909 9.827729 9.469058 0.000000 4.626807 4.699225 5.689928 3.431553 6.293905 7.003006 2.854045 2.824641 7.443049 8.046739 2.180306 2.178287 5.690140 8.483999 1.109935 6.172591 6.556002 7.345824 7.669629 8.027517 5.342522 4.042811 6.870956 5.662746 6.918017 7.547015 2.710314 3.851443 3.821727 2.604408 8.044756 7.163855 7.814781 8.984424 2.500895 3.090323 3.093207 2.503717 9.319254 8.999208 1.780920 0.000000 0.991531 2.028506 3.274409 2.638987 4.596899 3.805182 3.331568 2.592059 5.818613 5.208370 4.534644 4.035203 2.654367 6.136153 4.523980 3.914805 2.802903 4.924288 4.093849 5.004931 3.413017 3.635163 4.897495 4.776959 3.335120 4.150507 2.907486 3.973326 2.824233 2.027922 6.732392 5.924455 5.294828 5.816537 5.225054 5.221963 4.760951 4.474767 7.117548 6.429917 5.614660 4.277730 0.000000 4.213499 2.814801 3.441985 2.787242 3.076248 4.349968 4.153991 3.361955 4.531230 5.482304 4.851571 4.174914 2.187346 5.283835 5.194152 1.095485 3.434444 2.163907 3.911275 3.434459 4.320924 2.084319 2.502539 2.944976 4.970436 3.999081 4.925591 4.341567 2.946024 4.288370 4.771219 5.218027 6.097314 6.248959 5.876531 4.543008 3.757441 4.904270 6.330073 5.051326 5.936850 5.874420 4.383595 0.000000 2.383200 2.748100 3.533641 4.085926 4.718369 3.184740 5.166014 4.277801 5.819795 4.658471 6.498680 5.819183 2.169506 5.630407 6.623320 3.424150 1.094752 3.910041 2.178909 3.443207 4.186724 4.681027 4.581580 5.320870 2.700145 2.934880 5.001352 5.500896 3.930667 4.104749 6.692420 6.279566 5.165607 4.898244 7.285320 6.934145 6.255024 6.228208 6.645151 5.567493 7.690185 6.566276 2.409769 4.339638 0.000000 5.912393 4.769420 5.423948 5.060937 5.112468 5.798469 6.541473 5.177592 6.365783 6.936150 7.201071 5.969023 3.454552 6.725890 7.268956 2.174153 3.911600 1.096226 3.434163 2.179826 6.452889 4.504840 4.191697 5.241257 6.331995 5.028359 7.197652 6.791792 4.324864 5.978556 6.477301 7.256759 7.783388 7.411390 8.267005 6.883978 5.501190 6.365174 7.746600 6.124578 7.935593 7.899894 5.905630 2.480564 5.006208 0.000000 4.798085 4.746322 5.505450 5.889224 6.263074 5.010090 7.241843 5.818145 7.365590 6.333710 8.412047 7.217996 3.454255 7.029909 8.357117 3.912229 2.175061 3.434146 1.096265 2.179291 6.387136 6.165430 5.704650 6.884457 4.786605 4.256625 7.264697 7.604620 5.046392 5.851324 8.024653 8.080984 7.105748 6.343121 9.335550 8.663551 7.437229 7.431124 8.035624 6.584189 9.326057 8.433289 4.641588 5.007532 2.504801 4.345000 0.000000 6.153282 5.503978 6.241923 6.270770 6.428404 6.084045 7.793163 6.186495 7.600095 7.315552 8.707553 7.291079 3.956760 7.507445 8.634823 3.446099 3.446621 2.183161 2.183847 1.095849 7.285569 6.112066 5.563340 6.866172 6.285349 5.156190 8.150883 8.124700 5.217316 6.624127 7.946257 8.493625 8.226832 7.476073 9.750658 8.656444 7.143597 7.500149 8.525774 6.836641 9.441004 9.001543 6.022771 4.337431 4.351304 2.516524 2.517504 0.000000 0.3757837 0.2919692 0.1998761 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= 247 247 247 247 248 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 14317 LenP2D= 45728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -814.461959473381 -814.588604323839 -0.126644850458 -814.916289029988 -0.327684706149 -814.919282015993 -0.002992986005 -814.923728507496 -0.004446491503 -814.923993386479 -0.000264878982 -814.924014652524 -0.000021266045 -814.924020386946 -0.000005734422 -814.925162110439 -0.001141723494 -814.925168648467 -0.000006538028 -814.925168506981 0.000000141486 -814.925168716266 -0.000000209285 -814.925168728290 -0.000000012024 -814.925168730173 -0.000000001884 -814.925168730190 -0.000000000017 -814.925168730260 -0.000000000070 -814.925168730 16 8.111491619340e+02 -5.239865324094e+03 1.940714336261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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. -4.84431844e-01 2.21772156e-01 -3.37970802e-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 8 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 1 0.001643422 -0.008315961 0.021992579 -0.000361844 -0.002713721 -0.002941542 -0.001786456 0.000067155 -0.002192805 0.004640561 -0.001002667 -0.002964667 -0.001720417 -0.001589055 -0.002055732 -0.000356757 0.000626171 0.007968727 0.002158975 -0.006146669 -0.001758841 0.002857276 0.005919921 -0.006827820 0.000845112 -0.001900510 -0.007007030 0.005387426 0.000172940 0.003672896 -0.003092344 -0.006563808 0.001055928 -0.005417812 0.005645900 0.002513798 -0.002832821 -0.009147556 0.000198181 0.005063167 -0.004609761 -0.001000025 -0.007075026 -0.001078680 -0.002326398 -0.001150277 -0.000998467 -0.005943816 0.001337070 -0.001317176 0.009230608 -0.000507983 0.002182246 -0.009581912 0.003706989 0.005378714 0.005908463 0.004548975 0.009633488 -0.001933931 0.003990714 0.006739708 -0.002237325 -0.002590921 0.000728201 0.005042344 0.001176043 -0.000221545 0.000830120 -0.001376083 -0.001249755 -0.001375814 0.000172131 -0.000874522 -0.002047743 0.000563138 -0.000374473 -0.002300402 -0.000492712 0.001051828 -0.000423117 -0.001675077 0.000062157 -0.000826987 -0.000231670 -0.001143798 0.000855476 -0.004167775 -0.000023121 0.002385196 0.000420792 -0.000424285 -0.001821938 -0.001002757 -0.001121412 0.001904436 -0.001922207 -0.001625186 -0.000127620 0.001551317 0.000216296 0.000716152 -0.000454208 -0.001188961 0.000393783 0.000369998 0.001244548 -0.002131493 0.001426954 -0.001043058 -0.001455466 -0.000766609 0.001170429 0.000198183 0.001076223 -0.001648625 -0.000497991 -0.000189590 0.002155703 -0.000384943 -0.001537912 -0.000171173 -0.000706129 0.001146026 0.000230267 0.002045012 -0.005144755 0.005879512 0.001502178 -0.002069767 -0.001526796 -0.003071049 -0.000538391 -0.001012850 0.000202904 -0.000183447 0.001931555 -0.005009056 0.002346459 0.002896182 0.003703654 0.002216848 0.005100672 -0.001369027 0.021992579 0.003745899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -814.931286580229 -814.931340097124 -0.000053516895 -814.931339630803 0.000000466321 -814.932207077148 -0.000867446345 -814.932212287658 -0.000005210510 -814.932211259613 0.000001028045 -814.932212594112 -0.000001334499 -814.932212601362 -0.000000007250 -814.932212603296 -0.000000001934 -814.932212603339 -0.000000000043 -814.932212603380 -0.000000000041 -814.932212603 11 8.104451901783e+02 -5.201436223544e+03 1.921912786778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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 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 -18.751020 -9.955336 -9.909578 -9.904763 -9.903851 -9.903528 -9.902311 -9.898119 -9.897867 -9.890064 -9.888436 -9.888102 -9.885641 -9.885415 -9.882639 -9.881962 -9.881662 -9.879062 -9.877166 -9.869748 -0.920995 -0.774885 -0.751405 -0.740380 -0.700086 -0.671557 -0.667369 -0.661998 -0.655424 -0.653493 -0.594410 -0.549622 -0.547435 -0.533688 -0.532020 -0.526543 -0.500342 -0.490784 -0.478847 -0.459480 -0.435382 -0.420822 -0.412532 -0.399343 -0.393138 -0.391931 -0.382489 -0.380948 -0.376890 -0.373638 -0.369885 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0.86815 0.17099 0.14654 0.10123 1.17430 0.81422 0.72149 0.63420 0.86120 0.89316 0.89763 0.08395 0.14635 0.18628 1.17430 0.81422 0.72208 0.63689 0.87011 0.88250 0.89926 0.10970 0.11387 0.19159 1.17440 0.81379 0.74764 0.47457 0.80026 0.86864 0.91012 0.10105 -0.04254 -0.18828 1.17431 0.81427 0.72373 0.62318 0.87362 0.91388 0.86381 0.13008 0.18071 0.08867 1.17431 0.81428 0.72357 0.62188 0.89041 0.85445 0.90764 0.14510 0.06021 0.19255 1.17437 0.81398 0.75024 0.54986 0.81055 0.89180 0.91701 0.22271 0.09795 0.16547 1.17438 0.81401 0.74978 0.55987 0.79034 0.88672 0.93794 0.18884 0.06532 0.24846 1.17441 0.81411 0.75306 0.53956 0.79470 0.88410 0.92729 0.17786 0.06391 0.13388 1.17441 0.81412 0.75386 0.53342 0.79842 0.88861 0.91706 0.22765 0.09132 0.04028 1.17442 0.81416 0.75433 0.54158 0.79934 0.89907 0.90550 0.20655 0.15924 -0.00876 0.51500 0.26201 0.51765 0.28901 0.51446 0.26214 0.51784 0.28211 0.51332 0.25354 0.51387 0.27992 0.51135 0.26660 0.51773 0.27490 0.51481 0.24711 0.51432 0.31526 0.51518 0.28935 0.51352 0.29505 0.51351 0.29485 0.51518 0.28886 0.51504 0.28658 0.51375 0.29800 0.51331 0.29432 0.51507 0.28550 0.51551 0.28852 0.51338 0.29621 0.51529 0.28611 0.51328 0.29716 0.48891 0.18202 0.51844 0.24893 0.51332 0.21533 0.51657 0.25909 0.51639 0.25942 0.51603 0.25644 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 O 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 H -0.456488 0.119432 -0.029632 -0.070438 -0.478801 -0.459736 -0.470418 -0.462423 -0.412407 -0.418070 -0.412789 -0.414529 0.340342 -0.386246 -0.384387 -0.393942 -0.415648 -0.262875 -0.239149 -0.245405 0.222981 0.193335 0.223394 0.200050 0.233134 0.206205 0.222047 0.207377 0.238086 0.170424 0.195472 0.191430 0.191645 0.195967 0.198383 0.188248 0.192361 0.199432 0.195973 0.190409 0.198593 0.189564 0.329072 0.232630 0.271347 0.224339 0.224185 0.227526 0.00000 -3.57446563e-01 2.99970044e-01 -3.83780969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9085 0.7624 -0.9755 1.5357 -122.1890 -119.9356 -120.7649 2.3166 -0.4286 1.8511 -1.2258 1.0276 0.1983 2.3166 -0.4286 1.8511 -3.2140 37.1202 0.0319 21.1212 11.1370 9.4363 -0.6050 25.6084 -0.3070 0.4358 -4272.7927 -3021.1597 -864.2127 4.9493 10.4197 113.0054 -78.0564 -4.6119 -37.3504 -1201.4636 -843.7895 -641.1813 -2.8920 0.6186 14.8258 0 -814.9322126 7.04E-9 4.103E-5 -0.9113778,0.7639735,0.1474043,1.7223345,-0.3186819,1.376261 C01 [X(C19H28O1)] -0.3574466 0.29997 -0.383781 @ 0.000064676 -0.000024945 -0.000272222 -0.000024125 -0.000003788 0.000199831 0.000052273 0.000025883 -0.000083569 -0.000117874 0.000103696 0.000038226 -0.000016205 -0.000023379 -0.000030907 -0.000042891 -0.000000339 0.000012394 0.000039987 -0.000016717 -0.000003892 0.000026645 -0.000058396 -0.000062605 0.000008921 -0.000014333 0.000023885 -0.000001820 -0.000025504 0.000051178 -0.000004537 -0.000011434 -0.000034496 0.000001603 -0.000010032 -0.000008191 0.000037352 0.000031032 -0.000001413 0.000019560 0.000005678 0.000011940 -0.000017057 0.000022495 -0.000005436 0.000067536 0.000070766 -0.000001346 -0.000047851 0.000022196 -0.000063214 -0.000010009 -0.000060634 0.000070362 -0.000022921 -0.000006938 -0.000053961 0.000000305 -0.000044246 0.000056990 -0.000036909 -0.000023847 0.000020442 0.000025417 0.000019811 0.000009017 0.000018270 -0.000026194 0.000023787 0.000066821 -0.000018719 0.000015914 0.000001745 -0.000005113 0.000026091 -0.000018323 -0.000009242 0.000010266 -0.000011689 0.000009411 -0.000015178 -0.000011530 0.000014414 0.000010425 -0.000014072 0.000000886 0.000002406 0.000002704 0.000005492 0.000017570 0.000014500 -0.000002899 0.000021602 0.000002373 0.000009068 0.000013862 -0.000009217 -0.000003056 0.000005922 -0.000012912 -0.000010017 0.000011355 -0.000010023 0.000021327 -0.000023623 0.000005793 0.000015208 -0.000015420 0.000010956 -0.000006432 -0.000021360 -0.000010564 -0.000007579 -0.000029462 -0.000021276 0.000010603 0.000030953 -0.000002126 0.000000840 0.000022821 0.000034537 0.000018754 -0.000028605 0.000008259 0.000001957 -0.000022383 -0.000052410 0.000030307 0.000002674 -0.000008396 0.000022531 0.000019693 0.000005934 -0.000000482 0.000004745 0.000016831 -0.000012905 0.000025488 -0.000010841 -0.000011927 -0.000003183 0.000002580 -0.000023258 0.000020628 244.20269999999988 AuxInfo=1/0/N:20,14,15,18,19,9,10,11,12,16,17,5,6,7,8,13,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3/rA:48OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s2;s9s10;s11s12;s13;s13;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000275163 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,14,15,18,19,9,10,11,12,16,17,5,6,7,8,13,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3/rA:48OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s2;s9s10;s11s12;s13;s13;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27405.inp" -scrdir="/scratch/" chk=000275163-Freq.chk nprocshared=4 mem=3GB #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 000275163 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 16 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 1 15.9949146 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 1.0078250 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 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 (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| 0.000352 0.000098 0.064339 0.017028 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.1460839416 256 592 256 75 75 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 48 48 48 1.00e+00 60 F 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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,18,19,9,10,11,12,16,17,5,6,7,8,13,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3/rA:48OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s2;s9s10;s11s12;s13;s13;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.491222 0.000000 2.393040 1.571610 0.000000 2.486081 1.575183 2.625511 0.000000 3.824449 2.623125 1.550319 3.125883 0.000000 2.903262 2.596998 1.551516 4.006718 2.537562 0.000000 3.041587 2.613333 3.062960 1.552145 3.547718 4.515932 0.000000 3.003287 2.591533 4.000052 1.555706 4.605473 5.185826 2.539229 0.000000 4.931712 3.982183 2.555432 4.531027 1.549590 2.974134 4.598104 6.059855 0.000000 4.249480 3.962656 2.555013 5.176935 2.980205 1.546797 5.377411 6.509622 2.548398 0.000000 4.453805 3.987017 4.518609 2.568775 4.698066 6.019479 1.548722 2.966877 5.696415 6.825348 0.000000 4.436483 3.972044 5.196334 2.571403 5.529923 6.534002 2.983242 1.546975 6.920400 7.744951 2.542374 0.000000 2.481113 1.547469 2.578321 2.578306 3.233045 3.040021 3.973787 3.059388 4.644057 4.512357 5.146074 4.471030 0.000000 5.200484 4.498324 3.000587 5.456650 2.561851 2.553386 5.667123 6.908348 1.547142 1.546476 6.943532 7.980085 4.938537 0.000000 4.775377 4.492735 5.436289 3.017250 5.785319 6.860977 2.567780 2.549363 6.970206 7.883201 1.545682 1.545588 5.401233 8.128952 0.000000 3.807148 2.596458 3.389199 3.047233 3.405967 3.983455 4.531720 3.447218 4.848492 5.274743 5.427566 4.546409 1.420994 5.311659 5.653784 0.000000 2.793790 2.571698 3.460776 3.789770 4.349923 3.329421 5.092974 3.978525 5.584246 4.830265 6.328107 5.467792 1.419456 5.526391 6.441218 2.433639 0.000000 4.929295 3.896253 4.636319 4.408088 4.592226 4.924899 5.921243 4.548913 5.906761 6.174546 6.749391 5.567779 2.467344 6.171492 6.830567 1.412517 2.815415 0.000000 4.195113 3.880344 4.690884 4.951028 5.333395 4.414695 6.361603 4.962611 6.527981 5.802123 7.493210 6.341717 2.467045 6.361007 7.494878 2.816008 1.412961 2.437669 0.000000 5.093810 4.408140 5.183510 5.210054 5.443263 5.116002 6.719956 5.210055 6.677152 6.416920 7.683419 6.392149 2.860916 6.659366 7.673080 2.451973 2.451648 1.413704 1.413274 0.000000 2.490222 2.145682 1.109841 2.822149 2.168962 2.150558 2.667038 4.213371 2.765013 2.745405 4.146154 5.276790 3.486358 3.318213 5.202678 4.367495 4.311913 5.670860 5.629693 6.213058 0.000000 3.432219 2.184303 2.907807 1.109998 2.830245 4.329728 2.161381 2.157014 4.275503 5.388825 2.787286 2.773110 2.777712 5.358923 3.349286 2.713975 4.157699 4.052745 5.134262 5.100884 3.288241 0.000000 4.229018 2.902050 2.185018 3.517390 1.108786 2.797977 4.301587 4.817207 2.178821 3.378019 5.380068 5.786268 2.939424 2.832286 6.298854 2.770222 4.006423 3.755637 4.745440 4.650400 3.087976 3.046810 0.000000 4.123947 2.845295 2.203859 2.738856 1.107422 3.511072 2.990793 4.218879 2.182433 3.988916 3.873627 4.873025 3.593557 3.513979 5.028046 3.574150 4.891392 4.843796 5.886412 5.875663 2.536050 2.214096 1.782458 0.000000 2.479728 2.768892 2.181847 4.247432 3.495262 1.104471 4.702866 5.216940 3.981296 2.192355 6.247844 6.644787 3.259766 3.513994 6.947030 4.459620 3.202339 5.354807 4.364240 5.325279 2.489071 4.806703 3.800054 4.354331 0.000000 3.402340 2.883931 2.188186 4.342500 2.797582 1.108344 5.152301 5.394483 3.365331 2.176186 6.596373 6.780688 2.727461 2.817826 7.327625 3.476618 2.839749 4.170502 3.659175 4.258268 3.076163 4.508536 2.600404 3.815693 1.782655 0.000000 2.672755 2.831922 3.334445 2.177928 4.194999 4.573399 1.108302 2.821021 5.144315 5.450994 2.192300 3.413401 4.275225 6.013220 2.869439 5.104338 5.156792 6.459938 6.501237 7.068986 2.742506 3.076166 4.988354 3.853737 4.505835 5.322604 0.000000 3.427635 2.859614 2.699105 2.200222 2.943663 4.155913 1.106147 3.509052 3.723366 4.738133 2.173209 3.979820 4.273963 4.877862 3.511168 4.790315 5.430813 6.202181 6.710575 7.046545 2.126519 2.505375 3.875791 2.384741 4.505009 4.885258 1.776126 0.000000 3.326149 2.796846 4.298763 2.200118 4.841016 5.302776 3.507182 1.105923 6.368916 6.725569 3.982942 2.188276 2.654839 7.099432 3.508948 2.834186 3.438226 3.704303 4.183130 4.302711 4.755431 2.513763 4.802575 4.577561 5.352165 5.285876 3.823695 4.365268 0.000000 2.676909 2.859394 4.284077 2.195260 5.188262 5.313292 2.801564 1.112569 6.563520 6.657934 3.343148 2.160403 3.465430 7.280590 2.787509 4.180774 4.078801 5.229501 5.146281 5.650919 4.339983 3.085199 5.497929 4.925920 5.114756 5.625903 2.627906 3.827787 1.785922 0.000000 5.894794 4.801602 3.515065 5.162807 2.189352 3.976642 5.253608 6.667505 1.107826 3.511658 6.149656 7.380930 5.313425 2.192966 7.450600 5.243130 6.328074 6.197566 7.143147 7.093672 3.781867 4.691708 2.501340 2.508896 5.026467 4.185245 5.939877 4.365642 6.931371 7.295680 0.000000 5.013661 4.261904 2.826731 4.641787 2.182003 3.393877 4.334058 6.194889 1.110173 2.831711 5.376498 6.957743 5.221885 2.178625 6.763169 5.578661 6.179620 6.752973 7.260621 7.520724 2.578318 4.523047 3.091983 2.496771 4.226198 4.056874 4.785827 3.320930 6.679965 6.601810 1.780613 0.000000 4.308815 4.241120 2.825481 5.299790 3.397234 2.183234 5.186586 6.653045 2.834850 1.110201 6.608737 7.812103 5.098061 2.181225 7.739372 5.968257 5.473049 6.997855 6.582802 7.278525 2.555452 5.630140 4.065948 4.230248 2.510317 3.092402 5.126886 4.472361 7.034072 6.697677 3.847226 2.666369 0.000000 4.903974 4.774553 3.514920 6.114103 3.983931 2.187018 6.395220 7.357443 3.510877 1.107705 7.873697 8.669716 5.116308 2.191000 8.871789 5.905219 5.160126 6.629061 5.977463 6.670795 3.757821 6.357073 4.200924 5.035317 2.527346 2.500199 6.391173 5.808927 7.485936 7.441401 4.356406 3.843066 1.779934 0.000000 5.082367 4.791788 5.115167 3.522559 5.311927 6.570551 2.185184 3.967996 6.084813 7.206791 1.107578 3.506468 6.080672 7.340982 2.191193 6.449834 7.220163 7.798960 8.447648 8.709885 4.530900 3.798888 6.122398 4.501711 6.757862 7.270493 2.505054 2.502215 5.025344 4.158271 6.538316 5.572979 6.829399 8.261626 0.000000 5.077795 4.305263 4.706781 2.852795 4.520011 6.256267 2.181593 3.392553 5.489462 6.989543 1.110540 2.825180 5.301371 6.864856 2.175899 5.306429 6.606905 6.584384 7.672379 7.670848 4.481039 2.617071 5.109385 3.534512 6.659649 6.732568 3.100484 2.477074 4.238729 4.043588 5.751271 5.255464 6.869234 8.067686 1.778961 0.000000 5.046613 4.272918 5.370287 2.838845 5.396910 6.755621 3.388074 2.181458 6.785181 7.909815 2.823509 1.110001 4.598806 7.937287 2.181388 4.337442 5.731076 5.288328 6.480641 6.296098 5.570679 2.583454 5.535053 4.633955 7.031896 6.901902 4.085271 4.201361 2.515379 3.081597 7.088918 6.912576 8.064976 8.861004 3.837787 2.652799 0.000000 5.061490 4.773234 6.121196 3.527789 6.541547 7.367191 3.991566 2.186998 7.967414 8.656207 3.508115 1.107451 5.086422 8.966811 2.193528 5.151630 5.897521 5.989884 6.640743 6.688048 6.230101 3.780396 6.726410 5.935516 7.381867 7.557377 4.247470 5.031967 2.508722 2.485250 8.442225 8.029753 8.741688 9.532152 4.355978 3.835848 1.779699 0.000000 6.156723 5.538556 3.999732 6.434101 3.521329 3.517260 6.481613 7.919226 2.191360 2.195387 7.702122 8.937215 6.042606 1.107659 8.974873 6.403135 6.598277 7.236714 7.413794 7.713933 4.127889 6.329533 3.843851 4.351365 4.361406 3.832964 6.797306 5.595430 8.164220 8.269642 2.538075 2.496029 2.503724 2.542570 7.985506 7.604092 8.887136 9.949288 0.000000 5.563921 4.735426 3.424205 5.767761 2.844663 2.832504 6.236424 7.134551 2.179693 2.178763 7.495797 8.246458 4.822664 1.109925 8.583395 5.004357 5.319846 5.646650 5.932291 6.088988 4.022541 5.556837 2.664653 3.842261 3.837043 2.644195 6.655524 5.550698 7.158187 7.583712 2.499934 3.091088 3.092626 2.497313 8.014496 7.341106 8.119855 9.191336 1.781356 0.000000 5.881944 5.542534 6.434667 4.019855 6.635848 7.896671 3.526324 3.513887 7.770099 8.869190 2.192206 2.193854 6.387017 9.016441 1.107440 6.494472 7.458073 7.610787 8.447619 8.522661 6.189591 4.166986 7.130500 5.778933 8.027711 8.349094 3.878721 4.344936 4.356342 3.800685 8.148332 7.533758 8.709627 9.883052 2.539386 2.493203 2.507741 2.541908 9.827729 9.469058 0.000000 4.626807 4.699225 5.689928 3.431552 6.293904 7.003006 2.854045 2.824641 7.443049 8.046739 2.180306 2.178287 5.690140 8.483998 1.109935 6.172591 6.556002 7.345824 7.669628 8.027516 5.342522 4.042811 6.870956 5.662745 6.918017 7.547015 2.710314 3.851443 3.821727 2.604408 8.044756 7.163856 7.814781 8.984424 2.500895 3.090323 3.093207 2.503717 9.319253 8.999208 1.780920 0.000000 0.991531 2.028507 3.274409 2.638987 4.596899 3.805183 3.331569 2.592060 5.818613 5.208370 4.534645 4.035204 2.654368 6.136153 4.523980 3.914805 2.802903 4.924288 4.093848 5.004931 3.413017 3.635163 4.897496 4.776959 3.335120 4.150507 2.907486 3.973326 2.824234 2.027923 6.732393 5.924455 5.294828 5.816537 5.225055 5.221963 4.760952 4.474767 7.117548 6.429917 5.614660 4.277731 0.000000 4.213498 2.814801 3.441985 2.787241 3.076248 4.349967 4.153990 3.361955 4.531230 5.482304 4.851569 4.174913 2.187346 5.283835 5.194151 1.095486 3.434445 2.163907 3.911276 3.434459 4.320923 2.084318 2.502539 2.944975 4.970435 3.999081 4.925590 4.341566 2.946024 4.288370 4.771219 5.218026 6.097313 6.248959 5.876530 4.543007 3.757441 4.904269 6.330073 5.051326 5.936849 5.874419 4.383595 0.000000 2.383200 2.748100 3.533641 4.085926 4.718369 3.184740 5.166014 4.277801 5.819795 4.658470 6.498679 5.819184 2.169506 5.630406 6.623320 3.424149 1.094751 3.910041 2.178909 3.443207 4.186724 4.681026 4.581580 5.320870 2.700145 2.934879 5.001352 5.500896 3.930667 4.104750 6.692420 6.279565 5.165606 4.898243 7.285321 6.934145 6.255025 6.228208 6.645150 5.567493 7.690185 6.566276 2.409769 4.339638 0.000000 5.912393 4.769420 5.423949 5.060938 5.112468 5.798470 6.541472 5.177593 6.365782 6.936150 7.201071 5.969023 3.454552 6.725890 7.268956 2.174154 3.911601 1.096226 3.434163 2.179825 6.452889 4.504840 4.191696 5.241257 6.331994 5.028360 7.197651 6.791792 4.324864 5.978556 6.477301 7.256758 7.783388 7.411390 8.267005 6.883978 5.501190 6.365174 7.746599 6.124577 7.935593 7.899894 5.905630 2.480564 5.006208 0.000000 4.798084 4.746322 5.505450 5.889224 6.263075 5.010090 7.241843 5.818145 7.365590 6.333710 8.412046 7.217996 3.454255 7.029908 8.357117 3.912229 2.175061 3.434146 1.096265 2.179291 6.387136 6.165429 5.704651 6.884456 4.786605 4.256625 7.264697 7.604620 5.046392 5.851325 8.024653 8.080984 7.105748 6.343120 9.335550 8.663550 7.437229 7.431124 8.035623 6.584189 9.326057 8.433289 4.641587 5.007532 2.504801 4.345000 0.000000 6.153282 5.503978 6.241923 6.270770 6.428405 6.084045 7.793163 6.186495 7.600095 7.315553 8.707553 7.291079 3.956760 7.507445 8.634824 3.446099 3.446621 2.183161 2.183847 1.095850 7.285569 6.112066 5.563341 6.866172 6.285349 5.156190 8.150883 8.124700 5.217316 6.624127 7.946257 8.493625 8.226832 7.476073 9.750658 8.656444 7.143597 7.500149 8.525774 6.836641 9.441004 9.001543 6.022770 4.337432 4.351304 2.516525 2.517504 0.000000 C19H28O 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 0 244.20269999999988 AuxInfo=1/0/N:20,14,15,18,19,9,10,11,12,16,17,5,6,7,8,13,3,4,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)/CRV:1.3,4.3,5.3,10.3,11.3,16.3/rA:48OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s2;s9s10;s11s12;s13;s13;s16;s17;s18s19;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3757838 0.2919692 0.1998761 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= 15576 NPrTT= 77532 LenC2= 14317 LenP2D= 45728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -814.488706608340 -814.606644219530 -0.117937611190 -814.920931597552 -0.314287378023 -814.924054970914 -0.003123373362 -814.930923109733 -0.006868138819 -814.931385372588 -0.000462262855 -814.931434150009 -0.000048777421 -814.931444092634 -0.000009942624 -814.932115838560 -0.000671745926 -814.932122471315 -0.000006632755 -814.932122071219 0.000000400096 -814.932122585726 -0.000000514507 -814.932122595127 -0.000000009401 -814.932122596315 -0.000000001188 -814.932122596309 0.000000000006 -814.932122596338 -0.000000000029 -814.932122596 16 8.104456607135e+02 -5.201437002916e+03 1.921913135664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652444 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= 840000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 2.54D+02 6.28D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 3.36D+01 9.58D-01. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.04D-01 2.44D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.31D-05 3.39D-04. 64 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.33D-09 4.13D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.40D-13 2.18D-08. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.92D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 646 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.425 15.145 214.793 5.385 -2.567 176.631 285.695 43.301 353.165 14.336 -11.932 358.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8281.100S 2018-04-26T08:06:46.000+02:00 -18.75103 -9.95533 -9.90956 -9.90476 -9.90384 -9.90352 -9.90230 -9.89811 -9.89785 -9.89007 -9.88842 -9.88809 -9.88563 -9.88541 -9.88265 -9.88197 -9.88164 -9.87907 -9.87717 -9.86976 -0.92100 -0.77488 -0.75139 -0.74039 -0.70008 -0.67156 -0.66737 -0.66200 -0.65542 -0.65349 -0.59441 -0.54962 -0.54743 -0.53369 -0.53202 -0.52654 -0.50034 -0.49078 -0.47884 -0.45948 -0.43537 -0.42082 -0.41254 -0.39934 -0.39314 -0.39193 -0.38249 -0.38095 -0.37689 -0.37364 -0.36988 -0.36886 -0.34328 -0.33723 -0.32706 -0.32006 -0.31870 -0.31401 -0.31126 -0.30844 -0.29949 -0.29609 -0.29174 -0.28555 -0.28041 -0.27326 -0.26778 -0.26603 -0.25978 -0.25267 -0.24608 -0.24015 -0.22368 -0.22010 -0.20928 -0.03754 -0.03509 0.04536 0.07381 0.08593 0.08967 0.09392 0.10418 0.10850 0.10993 0.11511 0.11639 0.11971 0.12471 0.13145 0.13594 0.13760 0.14090 0.14404 0.14945 0.15481 0.16140 0.16573 0.17008 0.17188 0.17992 0.18350 0.18713 0.19252 0.19397 0.19751 0.19997 0.20466 0.20669 0.21005 0.21311 0.21743 0.22145 0.22418 0.22503 0.22807 0.23290 0.23741 0.23918 0.25354 0.25919 0.26093 0.26826 0.27752 0.28014 0.29150 0.29522 0.30106 0.30938 0.31471 0.31711 0.32135 0.32892 0.33340 0.33917 0.34097 0.34953 0.35802 0.36053 0.37064 0.37262 0.37746 0.38267 0.38736 0.39368 0.40186 0.41151 0.41465 0.42380 0.43151 0.43534 0.43961 0.44411 0.44752 0.46419 0.47011 0.47574 0.48333 0.49136 0.49885 0.50448 0.51132 0.51421 0.52979 0.53143 0.53991 0.55661 0.57281 0.58746 0.59874 0.59930 0.62101 0.62133 0.62741 0.65108 0.66842 0.68307 0.70126 0.71870 0.72704 0.73234 0.74968 0.76268 0.77133 0.82426 0.84637 0.86991 0.87776 0.88181 0.90538 0.91717 0.92111 0.94349 0.94967 0.96811 0.97634 0.98038 0.99545 1.01143 1.02322 1.02905 1.04156 1.04486 1.05170 1.06870 1.09885 1.11312 1.11779 1.12169 1.12721 1.13575 1.14027 1.15750 1.17004 1.17379 1.18230 1.20043 1.20979 1.22489 1.23815 1.24937 1.27186 1.28360 1.29287 1.31203 1.33238 1.34472 1.36834 1.40667 1.41036 1.45976 1.48542 1.49682 1.54775 1.62138 1.83396 22.34547 22.48466 22.52481 22.56242 22.57315 22.61177 22.62302 22.62609 22.64201 22.66584 22.67716 22.68476 22.69239 22.70211 22.71470 22.72448 22.73794 22.75079 22.79569 41.59902 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 O 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 H -0.456528 0.119990 -0.030247 -0.070376 -0.478554 -0.459774 -0.470634 -0.461987 -0.412489 -0.417879 -0.412552 -0.414804 0.340665 -0.386402 -0.384466 -0.394187 -0.415712 -0.262900 -0.239169 -0.245414 0.223070 0.193278 0.223364 0.200025 0.233137 0.206240 0.222034 0.207378 0.237965 0.170294 0.195483 0.191476 0.191639 0.195946 0.198355 0.188165 0.192368 0.199440 0.196016 0.190457 0.198619 0.189574 0.329082 0.232620 0.271347 0.224335 0.224186 0.227524 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 O C C C C C C C C C C C C C C C C C C C -0.127446 0.119990 0.192824 0.122903 -0.055165 -0.020397 -0.041222 -0.053729 -0.025530 -0.030294 -0.026032 -0.022996 0.340665 0.000071 0.003727 -0.161567 -0.144365 -0.038564 -0.014983 -0.017890 0.00000 -3.63412689e-01 2.74086393e-01 -3.97325968e-01 1.99425117e+02 1.51447955e+01 2.14792822e+02 5.38463634e+00 -2.56747429e+00 1.76630574e+02 -15.0263 -8.1204 -0.0007 -0.0004 0.0003 17.9460 48.1698 60.4428 66.7654 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 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 48.0014 60.2858 66.7480 69.1109 73.1799 99.7918 141.9183 178.5785 210.8204 223.6905 235.2541 245.5168 251.4151 277.9950 296.2263 321.7526 326.7407 339.4394 358.3764 402.3123 409.9848 429.7778 438.0186 444.1114 469.9632 478.9691 506.1532 522.3571 614.6137 616.5278 671.8907 712.5892 728.9249 768.4550 784.4413 789.9348 795.7753 809.0738 844.1515 849.9794 859.7354 865.6997 888.1446 894.4912 900.5747 913.3085 917.5012 927.2934 932.5343 959.2184 976.9247 981.8482 989.2533 998.0374 1025.9303 1038.6704 1049.1279 1052.3693 1054.0919 1057.9029 1066.3605 1075.8190 1082.8297 1106.2337 1113.6608 1115.2461 1136.5754 1139.8315 1170.5032 1173.1075 1178.4052 1192.3385 1204.0033 1227.8112 1246.2728 1252.2625 1259.6514 1265.3676 1268.2697 1273.8903 1293.0656 1298.8541 1307.4355 1313.1265 1316.7583 1329.2435 1331.0294 1334.4045 1335.9078 1339.8292 1341.5130 1344.7575 1347.1693 1356.8653 1365.7378 1375.9426 1431.1028 1460.2010 1461.4410 1462.0391 1463.4681 1464.3591 1467.2096 1470.0315 1471.5287 1477.7975 1478.4003 1481.8960 1585.5645 1608.7546 2937.1247 2959.9529 2960.8652 2962.1080 2964.3786 2965.0157 2965.5048 2967.8986 2971.7732 2973.9271 2981.2830 2985.6578 3020.6337 3023.0585 3023.7204 3025.2163 3028.3138 3032.5923 3035.8660 3037.7211 3046.9776 3061.0020 3119.1591 3127.0620 3141.9299 3151.0868 3162.9762 3543.0271 3.7260 3.2969 3.2315 3.4551 3.2220 3.2443 3.0112 3.1578 2.0778 2.2164 3.5887 2.8792 3.4230 3.6835 3.3056 1.9903 1.3980 2.0515 2.5213 2.7274 2.7073 3.0250 3.0171 2.3106 2.4093 2.1053 2.2361 2.5246 3.8372 6.3086 3.4167 1.5904 3.1477 2.1731 1.5516 1.6000 2.1732 2.6342 1.9579 1.9054 1.3206 2.1881 1.8269 1.4839 1.5100 2.1552 2.0427 1.4843 2.2202 2.4398 2.4480 1.4507 4.1215 1.3971 2.5093 2.2444 1.4867 1.6887 1.7109 1.5295 1.1995 1.5709 1.4010 2.3574 2.3741 2.2890 2.1422 2.3698 1.2570 1.5874 1.5759 1.1337 1.7269 1.3269 1.4264 1.2971 1.2985 1.2994 1.2883 1.3746 1.3177 1.3969 1.3345 1.2620 1.3804 1.3828 1.4300 1.3946 1.4062 1.4763 1.4621 1.4823 1.4787 1.4599 1.4927 5.2115 2.2248 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