Gaussian 09 GINC-KIMIK2033 CBGUSER 000273510 EM64L-G09RevD.01 13-Mar-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 320.2621999999998 0 1 AuxInfo=1/0/N:14,20,26,18,19,24,25,16,17,22,23,10,8,15,11,12,13,9,21,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.3,17.3,18.3,19.3,23.1,24.2/rA:48NN2NN1CCCCC3C3CC3C3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s5;s6s9;s1;s2s7;s11;s12;s4s9;s13;s13;s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s8;s8;s10;s11;s11;s14;s14;s14;s16;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18438.inp" -scrdir="/scratch/" chk=000273510.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 000273510 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 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 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 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 R51 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 5 6 11 3 12 21 40 15 7 9 27 8 10 28 8 12 29 30 31 10 15 32 13 33 34 14 16 17 35 36 37 18 38 19 39 20 41 20 42 43 22 23 24 44 25 45 26 46 26 47 48 1.5163 1.5224 1.4908 1.3826 1.304 1.4381 1.0299 1.1572 1.577 1.5528 1.0994 1.5632 1.5393 1.0956 1.5655 1.5131 1.1159 1.1019 1.0972 1.3505 1.4145 1.0712 1.5104 1.1179 1.1139 1.5013 1.4021 1.4036 1.0977 1.1011 1.0987 1.3972 1.0922 1.3975 1.0876 1.3984 1.0904 1.3984 1.0884 1.0875 1.4102 1.4082 1.3962 1.0858 1.3939 1.0907 1.3976 1.0895 1.4002 1.0901 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 3 2 2 21 1 1 1 7 7 9 1 1 1 8 8 10 5 5 5 8 8 12 6 6 6 7 7 30 5 5 10 6 6 9 1 1 1 13 13 33 2 2 7 11 11 16 12 12 12 35 35 36 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 1 1 2 3 3 3 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 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 11 11 12 21 40 40 7 9 27 9 27 27 8 10 28 10 28 28 8 12 29 12 29 29 7 30 31 30 31 31 10 15 15 9 32 32 13 33 34 33 34 34 7 14 14 16 17 17 35 36 37 36 37 37 18 38 38 19 39 39 20 41 41 20 42 42 19 43 43 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 94.8909 116.3292 114.8479 120.8386 114.8945 117.3643 114.4762 99.4842 102.1446 115.0951 104.3415 116.5204 116.847 98.1122 103.0972 114.8416 106.1861 115.7538 116.5669 101.7449 114.6983 109.4083 113.5101 110.4779 106.9572 102.9608 109.7712 112.1978 111.9923 112.0739 107.8492 107.0846 123.0684 129.8369 106.2885 123.3238 130.3768 111.8253 106.4379 112.9684 108.4439 110.2982 106.5559 117.3005 126.1375 116.5186 121.2084 119.0724 119.6924 112.7324 111.3217 111.4217 106.144 107.0326 107.8827 120.0266 119.7826 120.1826 120.0204 120.3868 119.5927 120.2485 119.6978 120.0517 120.2084 119.8 119.9914 119.8026 120.0832 120.114 117.6022 121.8521 120.343 119.2713 120.9636 119.7624 119.3315 120.0282 120.64 120.6476 119.4653 119.8869 120.6838 119.4749 119.8413 119.719 120.1917 120.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A89 A90 4 4 15 15 9 9 19 19 -1 -2 179.7527 estimate D2E/DX2|estimate D2E/DX2 180.2443 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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 12 12 3 3 2 2 40 40 1 1 1 9 9 9 27 27 27 1 1 7 7 27 27 1 1 1 10 10 10 28 28 28 1 1 8 8 28 28 5 5 5 12 12 12 29 29 29 5 5 8 8 29 29 5 5 15 15 1 1 33 33 34 34 2 2 2 7 7 7 11 11 17 17 11 11 16 16 13 13 38 38 13 13 39 39 16 16 41 41 17 17 42 42 3 3 23 23 3 3 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 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 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 3 3 12 12 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 7 9 27 7 9 27 8 10 28 8 10 28 13 33 34 13 33 34 21 40 7 14 22 23 22 23 8 12 29 8 12 29 8 12 29 10 15 10 15 10 15 7 30 31 7 30 31 7 30 31 9 32 9 32 9 32 6 30 31 6 30 31 6 30 31 2 14 2 14 2 14 6 32 6 32 16 17 16 17 16 17 35 36 37 35 36 37 18 38 18 38 19 39 19 39 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 48 -59.9807 47.0469 174.7001 179.1616 -73.8108 53.8424 61.3765 -47.4231 -175.2816 -176.6054 74.595 -53.2635 -61.0887 -179.3495 64.0531 -170.6 71.1392 -45.4582 -175.3746 -36.394 -174.5234 2.9872 156.0813 -29.079 15.9049 -169.2554 34.9867 -87.9754 151.8655 -70.2536 166.7843 46.6252 159.3149 36.3528 -83.8062 -31.5609 149.4942 71.6766 -107.2683 -158.0853 22.9698 -39.3064 80.1045 -159.9973 66.9368 -173.6522 -53.754 -161.9847 -42.5738 77.3244 30.8824 -150.2084 -71.7322 107.177 157.6513 -23.4395 2.7631 -115.0959 123.5388 126.5325 8.6735 -112.6918 -113.337 128.804 7.4387 -17.5482 164.6986 -133.9333 48.3134 103.9598 -73.7935 0.3907 -178.4129 179.2392 0.4356 -37.1761 144.7155 79.8821 -98.2263 -163.7825 18.1091 -166.8635 -47.7097 72.7698 10.6642 129.8181 -109.7025 -178.0667 2.9685 0.0302 -178.9346 177.8598 -2.2383 -0.2779 179.6241 0.2663 -179.2251 179.2269 -0.2644 0.2306 -179.9409 -179.6721 0.1564 -0.3142 179.826 179.1753 -0.6844 0.0653 179.925 -179.7629 0.0968 174.1677 -5.2428 -0.7536 179.8359 -174.2186 5.9818 0.4822 -179.3174 0.6066 -179.5595 -179.9757 -0.1418 -0.0589 179.8694 179.7395 -0.3322 -0.19 179.9519 179.9768 0.1187 -0.0884 179.7698 179.9836 -0.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 288 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= 20100 NPrTT= 102990 LenC2= 17645 LenP2D= 55058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.52D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00479 0.00527 0.00569 0.00676 0.00811 0.00937 0.01206 0.01257 0.01475 0.01490 0.01723 0.01913 0.01961 0.02043 0.02059 0.02065 0.02081 0.02100 0.02103 0.02106 0.02110 0.02112 0.02114 0.02117 0.02123 0.02130 0.02133 0.02153 0.02366 0.02687 0.03208 0.03524 0.04346 0.04485 0.04664 0.04727 0.04940 0.05235 0.05369 0.05672 0.06117 0.06263 0.06534 0.06690 0.06838 0.07085 0.07160 0.07685 0.09465 0.10101 0.10626 0.10789 0.12031 0.12124 0.13411 0.14232 0.15222 0.15794 0.15981 0.15989 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16023 0.16057 0.16282 0.17743 0.21425 0.21961 0.21997 0.22002 0.22032 0.22372 0.23188 0.23361 0.23551 0.24367 0.24690 0.24862 0.25060 0.25349 0.25883 0.26149 0.26260 0.26531 0.28166 0.29459 0.31159 0.31488 0.31743 0.32015 0.32164 0.32412 0.33448 0.33552 0.33722 0.33779 0.33879 0.34076 0.34097 0.34190 0.34553 0.34682 0.34775 0.34799 0.34888 0.35017 0.35055 0.35108 0.35221 0.35261 0.36931 0.38386 0.40862 0.41596 0.41607 0.41705 0.43024 0.43391 0.44609 0.45076 0.45177 0.45444 0.45878 0.45943 0.46152 0.46374 0.47732 0.48903 0.60982 0.67085 1.12141 RFO step: Lambda=-1.19802815D-07. 1 2 0.00126645 0.00000072 0.00000041 0.00000012 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 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 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0.00029 0.00006 0.00033 0.00011 0.00000 0.00024 0.00013 0.00005 0.00007 -0.00023 -0.00020 0.00000 0.00005 0.00010 0.00016 -0.00007 -0.00013 -0.00010 -0.00016 2.83535 2.84418 2.80876 2.60815 2.49093 2.66518 1.93965 2.26616 2.97888 2.96043 2.07007 2.96603 2.91710 2.07780 2.98874 2.87333 2.09659 2.08371 2.08431 2.59047 2.68475 2.06399 2.88053 2.09609 2.10734 2.87701 2.67758 2.67942 2.08069 2.09803 2.09724 2.67058 2.06907 2.67029 2.07428 2.67289 2.07062 2.67259 2.07120 2.07109 2.68756 2.68337 2.66462 2.07525 2.66446 2.06383 2.67405 2.07123 2.67500 2.07158 2.06918 1.66252 2.03874 2.00311 2.06778 2.11439 2.11126 2.05679 1.76038 1.78766 2.00362 1.81243 2.01200 2.04993 1.73025 1.80490 1.99411 1.85533 2.00891 2.03499 1.76912 2.01858 1.90242 1.99315 1.90801 1.86936 1.77996 1.89917 1.96309 1.93713 1.97479 1.90623 1.84681 2.18595 2.24431 1.84802 2.20951 2.22145 1.98037 1.84882 1.96123 1.90253 1.90434 1.86130 2.07199 2.15854 2.05045 2.12196 2.08369 2.07653 1.93847 1.94679 1.95325 1.87371 1.87363 1.87404 2.10100 2.07478 2.10727 2.10700 2.08681 2.08937 2.10062 2.08758 2.09495 2.09439 2.09210 2.09667 2.08670 2.09821 2.09824 2.06868 2.12549 2.08901 2.09536 2.09461 2.09321 2.08585 2.08066 2.11667 2.10416 2.08272 2.09630 2.11452 2.07495 2.09372 2.07746 2.10182 2.10390 3.11228 3.17759 -1.02910 0.83778 3.07965 3.13889 -1.27742 0.96445 1.06498 -0.84280 -3.07252 -3.07543 1.29997 -0.92975 -1.26054 2.93617 0.91024 3.09831 1.01183 -1.01410 3.08441 -0.01470 -3.08875 -0.02040 -3.13287 0.00545 -0.03249 3.10584 0.58545 -1.58016 2.59644 -1.26180 2.85578 0.74920 2.75418 0.58856 -1.51802 -0.55660 2.69518 1.27002 -1.76138 -2.76897 0.48281 -0.69188 1.35597 -2.81270 1.17506 -3.06028 -0.94577 -2.82695 -0.77910 1.33541 0.54136 -2.69328 -1.27161 1.77693 2.74531 -0.48934 0.06571 -1.95464 2.17843 2.24847 0.22813 -1.92199 -1.94114 2.32170 0.17158 -0.22301 2.98728 -2.26672 0.94357 1.90136 -1.17154 0.00911 -3.03859 3.03555 -0.01215 -0.56017 2.63016 1.49538 -1.59747 -2.76144 0.42889 -3.06706 -0.97759 1.12241 0.00213 2.09160 -2.09159 -3.08152 0.07801 0.01152 -3.11213 3.07699 -0.06620 -0.01713 3.12286 0.00265 -3.12901 3.12597 -0.00570 0.00852 -3.14057 -3.13146 0.00263 -0.01140 3.13845 3.12022 -0.01311 0.00584 3.13917 -3.12823 0.00510 3.13622 -0.00337 -0.00217 3.14142 -3.13847 0.00681 -0.00019 -3.13808 0.00211 -3.13890 -3.14148 0.00069 0.00266 3.14159 3.14048 -0.00378 0.00032 -3.13967 3.14133 0.00134 -0.00273 3.13726 3.14156 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.006308 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070317e-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 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 5 6 11 3 12 21 40 15 7 9 27 8 10 28 8 12 29 30 31 10 15 32 13 33 34 14 16 17 35 36 37 18 38 19 39 20 41 20 42 43 22 23 24 44 25 45 26 46 26 47 48 1.5005 1.5051 1.4863 1.3802 1.3181 1.4104 1.0264 1.1992 1.5763 1.5665 1.0954 1.5696 1.5436 1.0995 1.5815 1.5205 1.1095 1.1026 1.103 1.3708 1.4207 1.0922 1.5243 1.1092 1.1152 1.5224 1.4169 1.4179 1.101 1.1102 1.1098 1.4132 1.0949 1.413 1.0977 1.4144 1.0957 1.4143 1.096 1.096 1.4222 1.42 1.4101 1.0982 1.41 1.0921 1.415 1.096 1.4155 1.0962 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 3 2 2 21 1 1 1 7 7 9 1 1 1 8 8 10 5 5 5 8 8 12 6 6 6 7 7 30 5 5 10 6 6 9 1 1 1 13 13 33 2 2 7 11 11 16 12 12 12 35 35 36 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 3 3 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 1 1 2 3 3 3 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 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 11 11 12 21 40 40 7 9 27 9 27 27 8 10 28 10 28 28 8 12 29 12 29 29 7 30 31 30 31 31 10 15 15 9 32 32 13 33 34 33 34 34 7 14 14 16 17 17 35 36 37 36 37 37 18 38 38 19 39 39 20 41 41 20 42 42 19 43 43 22 23 23 24 44 44 25 45 45 26 46 46 26 47 47 25 48 48 95.2507 116.8101 114.7585 118.47 121.14 120.9671 117.8489 100.8596 102.4297 114.8019 103.841 115.2776 117.4525 99.1391 103.4062 114.2511 106.3074 115.1045 116.5963 101.3645 115.659 108.9968 114.2053 109.3218 107.0984 101.9884 108.8166 112.4753 110.9941 113.146 109.2115 105.8181 125.2387 128.5951 105.8838 126.583 127.2889 113.4747 105.9344 112.3677 108.9988 109.1096 106.6427 118.718 123.6734 117.4833 121.5877 119.3787 118.9757 111.0735 111.5354 111.9143 107.3557 107.3521 107.3713 120.3764 118.8805 120.7352 120.7232 119.5659 119.7108 120.3586 119.6055 120.0335 119.9996 119.8683 120.1307 119.5584 120.219 120.2209 118.5229 121.7804 119.6964 120.0524 120.0162 119.9313 119.5079 119.2169 121.2749 120.559 119.3337 120.1072 121.1516 118.8879 119.9603 119.0324 120.423 120.5445 -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 = 0.0|-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 = -0.0001|-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 A89 4 15 9 19 -1 178.299 -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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 12 12 3 3 2 2 40 40 1 1 1 9 9 9 27 27 27 1 1 7 7 27 27 1 1 1 10 10 10 28 28 28 1 1 8 8 28 28 5 5 5 12 12 12 29 29 29 5 5 8 8 29 29 5 5 15 15 1 1 33 33 34 34 2 2 2 7 7 7 11 11 17 17 11 11 16 16 13 13 38 38 13 13 39 39 16 16 41 41 17 17 42 42 3 3 23 23 3 3 22 22 21 21 44 44 21 21 45 45 22 22 46 46 23 23 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 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 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 3 3 12 12 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 7 9 27 7 9 27 8 10 28 8 10 28 13 33 34 13 33 34 21 40 7 14 22 23 22 23 8 12 29 8 12 29 8 12 29 10 15 10 15 10 15 7 30 31 7 30 31 7 30 31 9 32 9 32 9 32 6 30 31 6 30 31 6 30 31 2 14 2 14 2 14 6 32 6 32 16 17 16 17 16 17 35 36 37 35 36 37 18 38 18 38 19 39 19 39 20 41 20 41 20 42 20 42 19 43 19 43 18 43 18 43 24 44 24 44 25 45 25 45 26 46 26 46 26 47 26 47 25 48 25 48 24 48 24 -58.9682 47.9928 176.4476 179.8569 -73.1821 55.2726 61.0104 -48.3017 -176.0476 -176.2267 74.4613 -53.2846 -72.2734 168.1822 52.1059 177.4851 57.9407 -58.1356 176.7214 -0.8161 -176.9855 -1.1616 -179.4714 0.3393 -1.8595 177.9512 33.5615 -90.5298 148.7833 -72.2806 163.6282 42.9412 157.8214 33.7302 -86.9567 -31.8593 154.4346 72.7957 -100.9103 -158.6264 27.6676 -39.6271 77.7146 -161.1419 67.3353 -175.323 -54.1795 -161.9568 -44.6151 76.5284 31.0554 -154.3124 -72.8227 101.8095 157.3222 -28.0455 3.7448 -112.019 124.7954 128.8164 13.0525 -110.133 -111.2359 133.0002 9.8147 -12.8077 171.1095 -129.913 54.0041 108.9008 -67.1821 0.4817 -174.1005 173.9032 -0.6789 -32.0266 150.7684 85.7535 -91.4515 -158.1517 24.6433 -175.8232 -56.1048 64.208 0.0486 119.767 -119.9203 -176.5546 4.4577 0.6613 -178.3264 176.2976 -3.7964 -0.9809 178.9251 0.1491 -179.2931 179.1179 -0.3244 0.4875 -179.9404 -179.4183 0.1537 -0.6505 179.8185 178.7894 -0.7416 0.3336 179.8645 -179.2374 0.2936 179.6979 -0.1798 -0.1169 180.0054 -179.8226 0.3735 -0.0141 -179.818 0.1147 -179.8457 -180.0075 0.032 0.1498 179.9953 179.9496 -0.2049 0.0186 -179.8925 179.9788 0.0676 -0.1522 179.7588 180.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2621999999998 AuxInfo=1/0/N:14,20,26,18,19,24,25,16,17,22,23,10,8,15,11,12,13,9,21,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.3,17.3,18.3,19.3,23.1,24.2/rA:48NN2NN1CCCCC3C3CC3C3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s5;s6s9;s1;s2s7;s11;s12;s4s9;s13;s13;s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s8;s8;s10;s11;s11;s14;s14;s14;s16;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.423818 0.000000 4.674089 1.382637 0.000000 4.801941 5.799930 7.031160 0.000000 1.516263 2.811289 4.182757 3.655882 0.000000 1.522444 4.327959 5.610501 4.866738 2.238417 0.000000 2.360945 2.408294 3.704279 4.485561 1.577020 2.447880 0.000000 2.330908 3.632587 4.821229 5.252531 2.437788 1.563213 1.565487 0.000000 2.387693 4.262007 5.638446 2.571692 1.552848 2.314972 2.472145 2.873036 0.000000 2.397748 4.969749 6.341553 3.591780 2.338215 1.539253 2.870066 2.480810 1.350463 0.000000 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5.570887 3.723669 3.020339 5.537002 4.447840 4.349957 0.000000 8.880052 5.842564 4.601644 10.910533 8.488991 10.019913 8.275679 9.371867 9.946781 10.781362 9.459075 6.919431 8.577214 7.130054 10.424473 7.293996 9.268072 6.746498 8.849031 7.621433 3.442704 2.168831 3.927820 1.096044 3.436547 2.181642 7.768704 10.696167 8.733002 9.034611 10.181927 11.856017 10.048653 10.258796 8.220825 6.735801 6.889592 6.911589 10.287988 4.688267 5.828997 9.610732 7.511707 2.494943 5.019837 0.000000 6.799015 4.932335 4.632225 8.190416 6.357017 8.217962 6.960845 8.195272 7.586271 8.616045 6.828951 6.239183 5.610546 7.308307 7.839059 4.682075 5.781648 3.824785 5.119504 4.099379 3.432882 3.915198 2.164058 3.435656 1.096227 2.180671 5.344416 8.957385 7.466243 8.230748 9.149872 9.660455 7.609722 7.350584 8.291993 7.291703 7.444920 4.950558 6.705366 5.501350 3.393440 5.671955 3.933458 5.013349 2.506667 4.347681 0.000000 8.704848 6.197123 5.346587 10.347966 8.299685 10.051131 8.549014 9.754369 9.657724 10.629315 8.930663 7.477839 7.769490 8.156699 9.980355 6.611942 8.096703 5.715322 7.388598 6.173892 3.936688 3.446076 3.452327 2.184122 2.185876 1.094957 7.377332 10.755566 9.036372 9.595885 10.671208 11.704326 9.606997 9.592874 9.237562 7.924063 8.093131 6.617577 9.086873 5.877595 4.905528 7.945599 5.818809 4.350774 4.361401 2.519291 2.519463 0.000000 0.2522698 0.1532066 0.1145735 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= 297 297 297 297 297 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 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= 20100 NPrTT= 102990 LenC2= 17417 LenP2D= 53894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.60D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1068.62201806998 -1068.71955682195 -0.097538751973 -1068.87639280109 -0.156835979138 -1068.19472687999 0.681665921094 -1068.91048096211 -0.715754082120 -1068.98592990019 -0.075448938078 -1068.98777682249 -0.001846922298 -1068.98799865699 -0.000221834501 -1068.98804026318 -0.000041606190 -1068.98804847670 -0.000008213518 -1068.98832307477 -0.000274598069 -1068.98833602415 -0.000012949377 -1068.98833430170 0.000001722448 -1068.98833622134 -0.000001919644 -1068.98833627653 -0.000000055189 -1068.98833627780 -0.000000001272 -1068.98833627809 -0.000000000288 -1068.98833627810 -0.000000000015 -1068.98833628 18 1.064356531714e+03 -6.956396598964e+03 2.587196284464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. -1.95796252e-01 1.04075220e+00 -2.17669887e+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 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003762188 0.000730228 0.000953852 -0.005402438 -0.003559266 0.012778749 0.009228675 -0.014625957 -0.008766542 -0.008762544 -0.013892742 0.090471607 -0.003248626 -0.000496246 -0.007361949 0.011470141 -0.001023068 0.005235701 0.000150430 -0.002970897 0.006619662 -0.005133632 0.003661541 -0.003711734 0.012727092 -0.004189302 0.011540799 0.000193908 -0.000837978 -0.017930008 -0.003397480 0.003727925 -0.009298975 -0.007343722 -0.003139092 0.000312351 -0.011087859 0.001034231 -0.001540917 0.003667355 0.008788262 0.000648513 0.003564356 0.014895143 -0.083238693 0.001599850 0.007836903 -0.005485729 -0.002727095 -0.001866128 0.000931529 0.009487131 0.004473774 -0.003603374 0.000190445 -0.009737843 0.004974783 0.008409157 -0.004387038 0.002679055 -0.007339300 0.018276445 -0.004475457 -0.001903085 0.000380892 0.001235475 -0.011553992 0.003251482 0.003190907 0.009483118 0.002157763 -0.006488284 0.001221177 -0.006473611 0.005884879 0.008158942 -0.006770158 0.004575545 -0.001680728 0.002424487 -0.003170207 -0.000152806 -0.000844544 -0.002234998 0.000250436 -0.002047261 -0.003310436 0.001182871 -0.001545458 -0.000003811 -0.004194462 0.002205213 0.000164942 -0.014561210 -0.000382590 0.005351852 -0.001350500 0.002750657 0.004232725 0.000525010 0.000158253 0.001779033 -0.003602263 -0.001742729 0.000267915 0.005481018 0.001955903 0.001164120 0.002557546 0.000929571 -0.006718867 -0.001413087 0.001377706 -0.000449536 -0.006019410 -0.001775800 0.001042817 0.001722465 0.005267249 0.001774792 0.002333203 0.000769525 -0.000768992 0.000006274 -0.004611355 0.002776574 0.004977606 -0.002400624 0.001850821 -0.000505053 0.005997331 -0.005345481 -0.001394751 0.001356824 -0.000633892 0.003923039 0.000573092 -0.002153852 -0.000936855 -0.002673760 0.002613389 0.004961841 -0.002986956 0.001639343 0.090471607 0.011686074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.00509224757 -1069.00512029984 -0.000028052268 -1069.00512006154 0.000000238305 -1069.00512040736 -0.000000345821 -1069.00512044088 -0.000000033519 -1069.00512045062 -0.000000009745 -1069.00512045134 -0.000000000721 -1069.00512045134 0.000000000000 -1069.00512045135 -0.000000000010 -1069.00512045 9 1.063461915792e+03 -6.859260030876e+03 2.539010335781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. (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 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 -14.051952 -14.033438 -14.014984 -14.008145 -9.954436 -9.949937 -9.949453 -9.948548 -9.946813 -9.945352 -9.935131 -9.928912 -9.928864 -9.917759 -9.915895 -9.909800 -9.902762 -9.902412 -9.900890 -9.899548 -9.899081 -9.899016 -9.897074 -9.893573 -9.892687 -9.891910 -0.935601 -0.893381 -0.833992 -0.801269 -0.774628 -0.755803 -0.745748 -0.715077 -0.692547 -0.680408 -0.672653 -0.668695 -0.665518 -0.649442 -0.616193 -0.588167 -0.568630 -0.555816 -0.540829 -0.535863 -0.526372 -0.514521 -0.510716 -0.493362 -0.479274 -0.463720 -0.451520 -0.442711 -0.429235 -0.420436 -0.410902 -0.404217 -0.401591 -0.390783 -0.389810 -0.382592 -0.380142 -0.374254 -0.368464 -0.364580 -0.363664 -0.361296 -0.355679 -0.351049 -0.343255 -0.335108 -0.326399 -0.316195 -0.312824 -0.311534 -0.307870 -0.305505 -0.298018 -0.296513 -0.292543 -0.290135 -0.288980 -0.243698 -0.239056 -0.229515 -0.221974 -0.216411 -0.213952 -0.191219 -0.169850 -0.088565 -0.045815 -0.033434 -0.031739 -0.029375 -0.017931 -0.003311 0.037726 0.050708 0.069849 0.078870 0.080667 0.090475 0.097618 0.098806 0.102960 0.104912 0.108945 0.110603 0.112310 0.114265 0.124388 0.126218 0.129110 0.132881 0.136171 0.139343 0.141735 0.144902 0.150462 0.153484 0.159930 0.162044 0.165124 0.168549 0.171397 0.184839 0.186772 0.188015 0.197309 0.204740 0.211102 0.218570 0.219929 0.225896 0.229572 0.236715 0.237087 0.243139 0.249430 0.255918 0.264941 0.272350 0.273890 0.283362 0.283927 0.284713 0.289201 0.294875 0.299817 0.302755 0.308141 0.317335 0.324023 0.326486 0.332087 0.339123 0.341911 0.345479 0.351942 0.356675 0.358521 0.363427 0.365524 0.370497 0.375027 0.378007 0.381995 0.384442 0.387145 0.388171 0.395035 0.400260 0.400961 0.404838 0.408122 0.411937 0.416086 0.423438 0.426256 0.433143 0.435910 0.438797 0.444713 0.450493 0.451754 0.456507 0.463874 0.467183 0.473032 0.483895 0.485526 0.492071 0.507025 0.513996 0.517388 0.527719 0.548577 0.554999 0.566848 0.579244 0.588787 0.596156 0.600848 0.609533 0.612905 0.619283 0.627412 0.634570 0.640346 0.645925 0.649716 0.654220 0.665692 0.674857 0.682847 0.693548 0.701430 0.717036 0.722393 0.737057 0.748462 0.766450 0.791910 0.822614 0.841486 0.852008 0.858616 0.882775 0.901857 0.906093 0.911134 0.925265 0.932579 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AuxInfo=1/0/N:14,20,26,18,19,24,25,16,17,22,23,10,8,15,11,12,13,9,21,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.3,17.3,18.3,19.3,23.1,24.2/rA:48NN2NN1CCCCC3C3CC3C3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s5;s6s9;s1;s2s7;s11;s12;s4s9;s13;s13;s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s8;s8;s10;s11;s11;s14;s14;s14;s16;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000273510 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2621999999998 0 1 AuxInfo=1/0/N:14,20,26,18,19,24,25,16,17,22,23,10,8,15,11,12,13,9,21,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.3,17.3,18.3,19.3,23.1,24.2/rA:48NN2NN1CCCCC3C3CC3C3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s5;s6s9;s1;s2s7;s11;s12;s4s9;s13;s13;s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s8;s8;s10;s11;s11;s14;s14;s14;s16;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19394.inp" -scrdir="/scratch/" chk=000273510-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 000273510 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 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 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 2 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 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| 0.000285 0.000079 0.082099 0.024993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.7826790732 304 712 304 91 91 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 0 320.2621999999998 AuxInfo=1/0/N:14,20,26,18,19,24,25,16,17,22,23,10,8,15,11,12,13,9,21,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.3,17.3,18.3,19.3,23.1,24.2/rA:48NN2NN1CCCCC3C3CC3C3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s5;s6s9;s1;s2s7;s11;s12;s4s9;s13;s13;s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s8;s8;s10;s11;s11;s14;s14;s14;s16;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480555 0.000000 4.737461 1.380152 0.000000 4.883415 5.865101 7.104653 0.000000 1.500507 2.863075 4.238578 3.730357 0.000000 1.505142 4.358401 5.624449 4.922865 2.220436 0.000000 2.372269 2.444456 3.715790 4.469710 1.576348 2.448660 0.000000 2.340843 3.661886 4.812553 5.269475 2.443040 1.569596 1.581484 0.000000 2.391117 4.317604 5.693945 2.619239 1.566533 2.328127 2.473944 2.898619 0.000000 2.392835 5.023263 6.383264 3.651218 2.346020 1.543641 2.873647 2.491408 1.370799 0.000000 1.486314 4.562215 5.740193 5.210187 2.544104 2.519596 3.788678 3.747921 3.035812 3.027917 0.000000 3.228749 1.318135 2.318781 5.630445 2.621532 3.654509 1.520480 2.604758 3.873202 4.350988 4.586316 0.000000 2.517466 4.483127 5.455784 5.810458 3.206656 3.880805 4.512581 4.837565 4.025609 4.378932 1.524310 4.929568 0.000000 4.457457 2.506133 2.820811 6.764010 4.009753 4.541048 2.601206 3.140112 5.067337 5.326547 5.883480 1.522449 6.319152 0.000000 3.728448 5.068344 6.385857 1.199166 2.653431 3.727698 3.463760 4.147090 1.420708 2.515404 4.158595 4.742644 4.915462 5.915242 0.000000 2.949007 3.785580 4.485443 6.588031 3.537910 4.416401 4.516410 4.987350 4.757914 5.189387 2.567831 4.477489 1.416903 5.778989 5.691821 0.000000 3.772545 5.649572 6.573560 6.089193 4.263963 5.019266 5.714255 6.105536 4.784746 5.222657 2.540571 6.194066 1.417886 7.635679 5.388361 2.442233 0.000000 4.343242 4.521034 4.901754 7.505231 4.754773 5.823530 5.714471 6.329781 5.972227 6.528202 3.862343 5.463389 2.455585 6.722598 6.741256 1.413210 2.818529 0.000000 4.942901 6.172274 6.869986 7.076939 5.322199 6.295478 6.706133 7.246793 5.998096 6.557722 3.846848 6.945219 2.460538 8.377059 6.492233 2.826386 1.413038 2.444232 0.000000 5.176586 5.691459 6.133996 7.733712 5.531581 6.637567 6.710874 7.346767 6.514837 7.124339 4.367295 6.635080 2.844568 7.979218 7.102536 2.453205 2.448506 1.414411 1.414259 0.000000 5.541013 2.430489 1.410392 7.713443 5.060587 6.642866 4.872677 6.036017 6.528248 7.343910 6.277589 3.617839 5.652823 4.227553 7.100120 4.532043 6.568711 4.528081 6.572037 5.646046 0.000000 6.876269 3.710373 2.434623 9.056288 6.449451 7.932285 6.127773 7.219084 7.918105 8.700819 7.616576 4.752050 6.941147 5.016794 8.478179 5.723660 7.824057 5.532855 7.691225 6.621813 1.422174 0.000000 5.373131 2.872079 2.472849 7.256151 4.871057 6.661161 5.122937 6.360309 6.270488 7.209832 5.816667 4.188566 4.942601 5.161615 6.723003 3.888853 5.621464 3.633627 5.454921 4.534924 1.419957 2.457584 0.000000 7.863405 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3.880130 3.417796 2.363326 3.817636 3.244095 2.210440 1.092189 3.869153 5.319177 5.277449 6.161737 2.928733 6.191636 5.991887 7.526749 7.365800 8.045133 8.415335 9.765386 8.287068 10.837543 9.535357 10.746639 4.363504 2.726319 3.837585 4.189076 3.139712 0.000000 2.084400 5.276927 6.378695 6.137732 3.437513 2.705596 4.440541 4.028665 3.849369 3.473571 1.109219 5.199496 2.157489 6.340941 5.053544 3.045247 3.058390 4.297408 4.307374 4.811367 6.957066 8.228449 6.588220 9.045628 7.592438 8.773653 3.882504 2.532865 5.331293 4.158930 4.893007 4.154059 0.000000 2.171229 5.254374 6.511119 4.573415 2.802759 2.810742 4.192677 4.185271 2.715752 2.732379 1.115167 5.219338 2.163355 6.548399 3.610841 3.442841 2.636724 4.605285 4.040907 4.848972 7.038499 8.420197 6.479574 9.192360 7.466721 8.781069 3.127525 3.130426 4.818682 4.726158 4.931394 3.392250 1.783957 0.000000 4.607567 3.394869 3.898076 6.681619 4.195539 4.324254 2.639678 2.778398 4.967638 5.025301 6.088587 2.176135 6.762329 1.101031 5.819896 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2.514467 2.516080 0.000000 7.286351 4.039002 2.660668 9.576927 6.887570 8.193888 6.324748 7.308002 8.345771 9.034899 8.167931 4.848427 7.640309 4.770362 8.961983 6.427248 8.632517 6.372101 8.596789 7.545972 2.188846 1.098152 3.453519 2.177026 3.917145 3.446486 6.401398 8.865827 6.763649 6.906506 8.018144 10.072185 8.715964 9.007961 5.839624 4.361269 4.481571 5.739429 9.590086 2.370828 5.618022 9.531409 7.790553 0.000000 4.512622 2.539600 2.707030 6.294930 3.960852 5.843103 4.456064 5.709754 5.304387 6.283140 4.877386 3.803834 4.029115 5.023068 5.741596 3.162371 4.691815 3.118156 4.669589 3.959584 2.173223 3.442757 1.092116 3.923851 2.186222 3.455442 3.018646 6.654845 5.009961 5.804642 6.646653 7.350764 5.727782 5.461875 5.928822 5.169803 5.287347 3.104965 5.570887 3.723668 3.020339 5.537002 4.447840 4.349957 0.000000 8.880052 5.842565 4.601644 10.910533 8.488992 10.019914 8.275679 9.371867 9.946782 10.781362 9.459075 6.919431 8.577215 7.130054 10.424474 7.293997 9.268072 6.746498 8.849032 7.621434 3.442704 2.168832 3.927821 1.096043 3.436547 2.181642 7.768704 10.696168 8.733002 9.034612 10.181928 11.856017 10.048653 10.258796 8.220826 6.735802 6.889592 6.911589 10.287989 4.688267 5.828997 9.610732 7.511708 2.494944 5.019837 0.000000 6.799015 4.932336 4.632225 8.190416 6.357018 8.217963 6.960845 8.195272 7.586271 8.616046 6.828951 6.239184 5.610547 7.308307 7.839059 4.682075 5.781648 3.824785 5.119504 4.099379 3.432883 3.915198 2.164059 3.435656 1.096227 2.180671 5.344416 8.957385 7.466243 8.230749 9.149872 9.660456 7.609722 7.350584 8.291993 7.291703 7.444920 4.950558 6.705367 5.501350 3.393440 5.671955 3.933458 5.013350 2.506667 4.347682 0.000000 8.704848 6.197123 5.346586 10.347966 8.299685 10.051131 8.549013 9.754368 9.657724 10.629315 8.930662 7.477839 7.769489 8.156698 9.980355 6.611941 8.096702 5.715321 7.388597 6.173891 3.936688 3.446076 3.452327 2.184122 2.185875 1.094957 7.377331 10.755565 9.036372 9.595885 10.671208 11.704326 9.606997 9.592873 9.237562 7.924063 8.093130 6.617576 9.086872 5.877594 4.905527 7.945598 5.818809 4.350774 4.361401 2.519291 2.519462 0.000000 C22H22N4 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 0 320.2621999999998 AuxInfo=1/0/N:14,20,26,18,19,24,25,16,17,22,23,10,8,15,11,12,13,9,21,6,7,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.3,17.3,18.3,19.3,23.1,24.2/rA:48NN2NN1CCCCC3C3CC3C3CC2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s1;s5;s6s7;s5;s6s9;s1;s2s7;s11;s12;s4s9;s13;s13;s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s8;s8;s10;s11;s11;s14;s14;s14;s16;s17;s3;s18;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2522698 0.1532066 0.1145735 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= 20100 NPrTT= 102990 LenC2= 17417 LenP2D= 53894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.60D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1068.65639292763 -1068.78083746644 -0.124444538817 -1068.86775848337 -0.086921016926 -1068.13839090790 0.729367575464 -1068.92393824065 -0.785547332743 -1069.00256954420 -0.078631303553 -1069.00466495321 -0.002095409009 -1069.00498735680 -0.000322403586 -1069.00504253482 -0.000055178024 -1069.00506055710 -0.000018022284 -1069.00503573078 0.000024826320 -1069.00504791434 -0.000012183556 -1069.00504364142 0.000004272915 -1069.00504833445 -0.000004693026 -1069.00504851333 -0.000000178879 -1069.00504851984 -0.000000006508 -1069.00504852035 -0.000000000515 -1069.00504852036 -0.000000000006 -1069.00504852044 -0.000000000085 -1069.00504852 19 1.063462279326e+03 -6.859260529260e+03 2.539010522340e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 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= 939523308 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= 760000000 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= 1.94D-14 1.00D-09 XBig12= 6.95D+02 1.50D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.97D+02 4.64D+00. 144 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.20D+00 1.37D-01. 144 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.68D-03 3.59D-03. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.93D-07 7.06D-05. 8 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.60D-11 8.59D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 5.15D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 686 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.205 -28.205 253.800 -1.101 38.702 196.617 617.095 -66.905 453.682 -20.834 110.178 421.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9454.400S 2018-03-13T07:57:08.000+01:00 -14.05195 -14.03345 -14.01499 -14.00816 -9.95444 -9.94994 -9.94946 -9.94854 -9.94681 -9.94536 -9.93513 -9.92890 -9.92887 -9.91776 -9.91589 -9.90979 -9.90276 -9.90241 -9.90088 -9.89953 -9.89907 -9.89901 -9.89707 -9.89356 -9.89268 -9.89190 -0.93560 -0.89339 -0.83400 -0.80127 -0.77462 -0.75580 -0.74575 -0.71508 -0.69255 -0.68041 -0.67265 -0.66869 -0.66551 -0.64944 -0.61619 -0.58817 -0.56863 -0.55581 -0.54083 -0.53586 -0.52637 -0.51452 -0.51072 -0.49336 -0.47927 -0.46372 -0.45151 -0.44271 -0.42923 -0.42044 -0.41090 -0.40422 -0.40159 -0.39078 -0.38981 -0.38259 -0.38014 -0.37425 -0.36846 -0.36458 -0.36366 -0.36130 -0.35568 -0.35105 -0.34326 -0.33511 -0.32640 -0.31619 -0.31282 -0.31153 -0.30787 -0.30550 -0.29802 -0.29651 -0.29254 -0.29013 -0.28898 -0.24370 -0.23906 -0.22952 -0.22197 -0.21641 -0.21394 -0.19123 -0.16985 -0.08857 -0.04582 -0.03342 -0.03173 -0.02937 -0.01794 -0.00331 0.03773 0.05071 0.06986 0.07887 0.08067 0.09048 0.09762 0.09881 0.10297 0.10491 0.10895 0.11060 0.11231 0.11427 0.12439 0.12622 0.12911 0.13289 0.13617 0.13934 0.14173 0.14490 0.15046 0.15348 0.15993 0.16203 0.16512 0.16855 0.17139 0.18484 0.18677 0.18801 0.19731 0.20474 0.21110 0.21858 0.21993 0.22590 0.22957 0.23672 0.23708 0.24314 0.24944 0.25591 0.26493 0.27236 0.27388 0.28337 0.28393 0.28471 0.28921 0.29488 0.29981 0.30276 0.30816 0.31734 0.32401 0.32648 0.33209 0.33912 0.34194 0.34549 0.35194 0.35669 0.35852 0.36342 0.36554 0.37049 0.37502 0.37801 0.38200 0.38445 0.38714 0.38816 0.39504 0.40027 0.40097 0.40484 0.40811 0.41194 0.41614 0.42346 0.42626 0.43318 0.43592 0.43880 0.44473 0.45050 0.45178 0.45649 0.46391 0.46719 0.47304 0.48389 0.48553 0.49206 0.50703 0.51398 0.51739 0.52773 0.54859 0.55500 0.56685 0.57923 0.58879 0.59615 0.60088 0.60951 0.61291 0.61929 0.62741 0.63457 0.64034 0.64594 0.64974 0.65427 0.66573 0.67487 0.68284 0.69357 0.70143 0.71704 0.72239 0.73707 0.74847 0.76644 0.79193 0.82261 0.84148 0.85202 0.85861 0.88278 0.90185 0.90609 0.91113 0.92526 0.93258 0.93431 0.94335 0.94469 0.97378 0.97667 0.98060 0.99041 1.00932 1.01244 1.01795 1.02716 1.04875 1.05288 1.06218 1.07404 1.09199 1.10274 1.11088 1.11658 1.13122 1.14634 1.15833 1.16447 1.18499 1.19534 1.20772 1.21494 1.26405 1.27009 1.28931 1.29417 1.30802 1.34043 1.35115 1.36038 1.39080 1.42821 1.45665 1.49462 1.51975 1.54439 1.56997 1.60712 22.28956 22.32993 22.38998 22.49301 22.53706 22.54956 22.55660 22.56544 22.57208 22.60785 22.61342 22.62446 22.64407 22.65207 22.65938 22.67852 22.68082 22.69250 22.70557 22.71825 22.78050 22.79089 31.48652 31.49415 31.54183 31.55644 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 N 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 H H H H H H H H H H H H H H H H H H H H H H -0.079048 0.016837 -0.469662 -0.026083 -0.384605 -0.214362 -0.172481 -0.465902 0.381144 -0.370212 -0.494482 0.091270 0.429826 -0.822881 -0.280675 -0.379214 -0.433427 -0.209973 -0.221400 -0.266805 0.453338 -0.429297 -0.336346 -0.193654 -0.206701 -0.274640 0.305758 0.253046 0.253704 0.245643 0.217776 0.271621 0.227302 0.210589 0.259420 0.236946 0.236724 0.271388 0.229503 0.289862 0.236823 0.224495 0.228565 0.212460 0.274397 0.220847 0.226643 0.225923 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 N 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 -0.079048 0.016837 -0.179800 -0.026083 -0.078848 0.038684 0.081223 -0.002482 0.381144 -0.098591 -0.056592 0.091270 0.429826 -0.089790 -0.280675 -0.107826 -0.203924 0.026850 0.003095 -0.038240 0.453338 -0.216837 -0.061950 0.027193 0.019942 -0.048717 0.00000 1.50007104e-01 -1.19771949e+00 -2.03030352e+00 3.43205389e+02 -2.82051405e+01 2.53799705e+02 -1.10071279e+00 3.87020286e+01 1.96616568e+02 -8.6511 -6.4541 -0.0002 0.0004 0.0005 4.7149 17.5853 23.1719 25.4541 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 17.3173 22.8364 25.3022 32.7662 53.1850 68.9307 74.3634 76.3447 97.9212 127.9816 156.2836 183.3373 189.9657 206.3860 227.1407 234.7669 258.5642 268.4994 298.0262 305.5998 359.2008 376.3625 406.1809 407.9540 425.1205 443.0051 462.1558 491.8341 500.1479 508.6698 543.1504 548.9331 561.2264 582.5456 592.2249 612.9314 615.8725 631.1024 658.5820 694.1740 702.5381 708.9200 737.8841 757.2282 771.7094 789.1369 810.8925 828.5949 842.0505 849.1919 858.7616 859.9917 868.6465 894.2120 906.9982 913.2118 918.9417 940.5076 961.5527 970.8366 980.3706 981.4955 984.7769 986.1658 990.4278 993.8646 1002.6980 1004.1034 1020.3977 1026.0528 1026.4926 1066.3100 1079.0561 1079.9857 1097.6137 1121.8644 1131.2510 1163.7887 1167.7579 1171.0389 1172.1203 1178.5700 1185.4370 1186.6846 1207.0184 1211.7156 1218.2691 1241.9660 1255.3805 1257.7159 1271.4447 1281.4730 1292.9027 1313.2170 1316.5063 1338.0183 1357.1241 1383.2173 1386.5570 1388.3787 1433.4606 1440.9451 1455.3916 1464.0268 1464.9128 1475.3083 1484.3305 1485.6579 1519.9666 1587.1103 1592.9153 1594.0405 1601.9206 1615.5451 1617.8580 2159.7025 2901.8811 2947.7760 2970.0833 2986.6753 3015.5678 3026.5584 3093.3671 3097.2450 3100.0653 3108.4089 3112.2821 3126.2729 3129.0901 3139.9090 3140.4587 3148.3740 3153.2418 3163.4861 3165.6045 3187.6807 3189.1451 3447.8926 4.5024 4.2348 4.8434 5.8538 5.5298 4.0257 4.5398 6.0109 4.2641 5.6826 1.2509 3.2331 4.3982 5.5089 3.8434 3.9224 2.9945 3.6805 2.5131 4.3635 5.3251 4.7650 2.8634 2.9267 1.6032 3.3595 2.9305 2.7222 6.3098 3.0549 4.6640 4.7760 2.9669 4.8811 4.4288 6.3083 6.3230 6.2126 4.0975 1.9417 2.5734 2.7344 1.6795 1.7172 3.2618 4.4921 3.7940 1.2624 3.5519 1.7931 1.3916 2.8512 2.1118 1.4452 2.6723 2.8269 1.8082 2.5029 1.3525 2.1283 1.6028 3.9565 1.5675 1.3980 5.2313 1.6275 1.4699 3.7396 2.1153 1.7910 2.0997 2.8370 1.6972 1.8129 1.8661 3.5362 2.6274 1.6785 1.0660 1.2814 1.0582 1.1446 1.2623 1.2387 1.4762 1.8253 1.9572 2.0471 1.3302 1.3784 1.6223 1.7211 1.5629 1.4210 1.4048 1.9649 1.6466 1.2447 5.7004 4.1785 2.0832 2.0876 1.0886 1.2071 1.1296 1.0537 2.1966 2.2185 1.7738 7.6327 6.2503 6.1071 5.8503 6.0627 6.2522 12.6020 1.0666 1.0403 1.0829 1.0906 1.0971 1.0594 1.1008 1.0959 1.0945 1.0876 1.0870 1.0873 1.0867 1.0932 1.0920 1.0918 1.0958 1.0990 1.0998 1.0991 1.0944 1.0744 0.0008 0.0013 0.0018 0.0037 0.0092 0.0113 0.0148 0.0206 0.0241 0.0548 0.0180 0.0640 0.0935 0.1383 0.1168 0.1274 0.1180 0.1563 0.1315 0.2401 0.4048 0.3977 0.2783 0.2870 0.1707 0.3885 0.3688 0.3880 0.9300 0.4657 0.8107 0.8479 0.5506 0.9759 0.9152 1.3963 1.4130 1.4579 1.0471 0.5513 0.7483 0.8097 0.5388 0.5801 1.1445 1.6482 1.4698 0.5107 1.4838 0.7619 0.6047 1.2424 0.9389 0.6809 1.2952 1.3890 0.8997 1.3044 0.7367 1.1819 0.9077 2.2456 0.8956 0.8011 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