Gaussian 09 GINC-KIMIK2071 CBGUSER 000290206 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.23619999999977 0 1 AuxInfo=1/0/N:20,21,22,24,10,11,19,23,17,7,25,12,13,8,16,18,9,14,15,5,6,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:50ONNNN2N2CC3C3CCC3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;;s2;s2;s9;s3s12;s3s5s9;s4s6s9;s4;s8s16;s1s8;s16;s10;s11;s12;s18s19;s13;s5s6;s7;s7;s10;s10;s11;s11;s17;s3;s4;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31029.inp" -scrdir="/scratch/" chk=000290206.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 000290206 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 16 14 14 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 18 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 25 18 50 7 10 11 13 14 33 15 16 34 14 25 15 25 8 26 27 17 18 12 14 15 20 28 29 21 30 31 13 22 24 17 19 32 23 23 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.3604 1.0419 1.5027 1.5036 1.5012 1.4252 1.3896 1.0039 1.3866 1.4381 1.0212 1.3802 1.3516 1.3747 1.3757 1.5085 1.1174 1.1131 1.3994 1.4131 1.4422 1.4388 1.4299 1.5278 1.1104 1.1157 1.5282 1.1115 1.114 1.3912 1.4786 1.4775 1.4022 1.4125 1.0942 1.4104 1.3875 1.0883 1.0997 1.0955 1.0958 1.0983 1.097 1.0956 1.0999 1.1005 1.1003 1.0884 1.0986 1.1019 1.1019 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 10 13 13 14 15 15 16 14 15 2 2 2 8 8 26 7 7 17 12 12 14 2 2 2 20 20 28 2 2 2 21 21 30 9 9 13 3 3 12 3 3 5 4 4 6 4 4 17 8 8 16 1 1 8 16 16 23 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 18 18 19 13 13 13 46 46 47 5 5 6 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 50 10 11 11 14 33 33 16 34 34 25 25 8 26 27 26 27 27 17 18 18 14 15 15 20 28 29 28 29 29 21 30 31 30 31 31 13 22 22 12 24 24 5 9 9 6 9 9 17 19 19 16 32 32 8 23 23 23 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 46 47 48 47 48 48 6 49 49 110.9759 111.2412 111.6985 111.9158 108.0844 126.1916 125.724 126.8294 116.845 115.7503 113.5922 118.7485 110.7047 108.5641 112.4142 108.1321 110.5763 106.2407 118.9387 122.3832 118.628 106.8114 137.3852 115.8035 109.6247 112.4277 108.5283 110.5786 109.1566 106.4133 110.0725 112.4075 108.223 110.2939 109.2306 106.4885 107.5577 126.3777 126.0646 109.154 120.7625 130.0834 126.6546 108.3924 124.9529 120.3891 119.8639 119.744 122.4424 117.0415 120.465 120.3949 119.713 119.8908 123.9901 114.9023 121.1068 119.77 120.6684 119.5594 111.0994 112.3524 110.8326 107.1313 107.3901 107.8094 111.4422 112.1541 110.9572 106.8465 107.5681 107.6349 112.0765 111.4252 111.3496 106.5513 106.6822 108.4968 119.6267 118.8461 121.5255 113.2656 111.034 111.0309 106.9774 106.8711 107.3589 127.1571 117.388 115.4549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 33 33 13 13 33 33 16 16 34 34 15 15 34 34 25 25 14 14 25 25 15 15 2 2 26 26 27 27 7 7 18 18 7 7 17 17 14 14 15 15 12 12 15 15 12 12 14 14 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 22 22 9 9 9 13 13 13 3 3 3 12 12 12 4 4 19 19 4 4 17 17 1 1 8 8 16 16 35 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 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 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 25 25 15 15 25 25 8 8 8 8 8 8 17 17 17 17 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 8 23 8 26 27 8 26 27 20 28 29 20 28 29 21 30 31 21 30 31 12 24 12 24 5 9 5 9 6 9 6 9 17 19 17 19 3 9 6 49 4 9 5 49 17 18 17 18 17 18 16 32 16 32 1 23 1 23 13 22 13 22 3 5 3 5 4 6 4 6 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 24 3 24 42 43 44 42 43 44 46 47 48 46 47 48 8 32 8 32 23 35 23 35 19 45 19 45 18 45 18 45 10.3366 -169.9892 -73.7956 167.6566 50.4207 160.3548 41.807 -75.4289 155.1099 -81.4632 35.9706 -79.161 44.2658 161.6996 -75.0746 48.2985 165.6186 159.4476 -77.1793 40.1408 0.0118 -179.8857 179.9635 0.066 179.9688 -0.0806 0.0168 179.9674 4.531 -176.0981 175.4144 -5.2148 -35.2558 147.3368 153.7744 -23.6329 -179.8836 0.1736 -0.0726 179.9977 179.8773 0.5057 -0.2688 179.6621 146.7745 -35.8359 -94.4157 82.9739 21.5144 -161.096 177.1727 -3.2535 -0.3159 179.2579 3.2633 -176.3916 -179.3394 1.0058 -0.1088 179.8109 179.9068 -0.1736 0.117 -179.9313 -179.8947 0.0569 0.2049 179.5798 -179.7785 -0.4036 -56.5652 63.4378 -175.8785 178.9266 -61.0705 59.6133 62.1865 -177.8105 -57.1268 -55.693 64.0484 -175.5396 179.7083 -60.5503 59.8618 62.9976 -177.261 -56.8489 0.0614 179.9463 -179.8586 0.0263 -175.2814 -55.9813 65.3036 4.6238 123.9239 -114.7912 -3.3316 117.0574 -123.581 176.795 -62.816 56.5456 -177.6736 2.7533 -0.3528 -179.9259 177.8074 -2.7288 0.3458 179.8096 179.2951 -0.2322 -1.0204 179.4524 0.3333 179.8476 -179.1364 0.3778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 300 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 50 50 50 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= 102075 LenC2= 15970 LenP2D= 48893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.25D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00066 0.00211 0.00382 0.00401 0.00466 0.00518 0.00634 0.01114 0.01305 0.01379 0.01459 0.01512 0.01599 0.01623 0.01678 0.01754 0.01768 0.01852 0.01905 0.01938 0.01952 0.02038 0.02055 0.02103 0.02129 0.02148 0.02202 0.02272 0.02418 0.03285 0.04112 0.04423 0.04505 0.05231 0.05368 0.05424 0.05444 0.05535 0.05665 0.05714 0.06675 0.07163 0.07255 0.07324 0.07434 0.09411 0.09435 0.09789 0.11252 0.12822 0.12967 0.14871 0.15394 0.15862 0.15935 0.15959 0.15987 0.15994 0.16000 0.16002 0.16006 0.16010 0.16036 0.16042 0.16052 0.16095 0.16112 0.16252 0.17106 0.18178 0.18783 0.20327 0.21348 0.22218 0.22617 0.22809 0.23267 0.23487 0.23877 0.24317 0.24625 0.24703 0.24916 0.24980 0.25081 0.25098 0.25241 0.26547 0.29769 0.29923 0.30503 0.31182 0.31821 0.32112 0.32183 0.32310 0.32386 0.32489 0.32761 0.33400 0.33444 0.33476 0.33622 0.33632 0.33672 0.33741 0.33847 0.34029 0.34091 0.34145 0.34181 0.34231 0.34368 0.34427 0.34677 0.35004 0.35043 0.35190 0.35633 0.36510 0.37241 0.37837 0.39253 0.40200 0.40801 0.41139 0.42878 0.43640 0.44162 0.44403 0.44726 0.45220 0.45533 0.46836 0.46994 0.47213 0.48263 0.49179 0.51813 0.52832 0.58151 0.71577 1.05079 RFO step: Lambda=-1.88895948D-08. 1 2 0.00103152 0.00000082 0.00000065 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 R51 R52 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 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 2.62936 2.01660 2.85323 2.84032 2.82948 2.66485 2.61930 1.92527 2.61882 2.69366 1.92941 2.58384 2.56977 2.59605 2.58829 2.87874 2.09192 2.10051 2.66491 2.70341 2.74842 2.70372 2.72001 2.90830 2.10448 2.08784 2.91048 2.10606 2.08628 2.65343 2.85479 2.83842 2.68167 2.68998 2.06513 2.67542 2.65673 2.07627 2.08650 2.08844 2.08843 2.08615 2.08687 2.08859 2.08505 2.09468 2.09482 2.06757 2.09264 2.09255 2.08200 2.06786 1.82607 1.93884 1.95573 1.96694 1.91518 2.20324 2.16477 2.29438 1.99875 1.99003 1.95975 2.06889 1.94906 1.86216 1.93633 1.90541 1.93493 1.87264 2.10417 2.07758 2.09978 1.87747 2.39994 2.00578 1.96888 1.91746 1.86555 1.93384 1.90401 1.87018 1.97245 1.91771 1.87578 1.92661 1.90129 1.86619 1.86000 2.22223 2.20096 1.89668 2.09725 2.28925 2.19559 1.87545 2.21215 2.09883 2.09552 2.08883 2.16881 2.03869 2.07568 2.10125 2.11810 2.06379 2.10870 2.09407 2.08040 2.11092 2.09132 2.08090 1.92627 1.96334 1.91634 1.89155 1.88913 1.87505 1.93182 1.95995 1.91877 1.88234 1.89247 1.87631 1.94501 1.95467 1.95564 1.85873 1.85871 1.88557 2.09802 2.07039 2.11477 1.95125 1.95070 1.93404 1.87587 1.87412 1.87404 2.23098 2.03182 2.02039 0.22262 -2.91336 -1.27188 2.93058 0.89626 2.79394 0.71322 -1.32110 2.74744 -1.36871 0.65479 -1.32454 0.84249 2.86599 -1.34040 0.81997 2.84452 2.74063 -1.38219 0.64237 -0.00004 -3.14043 3.14088 0.00048 3.14104 -0.00015 0.00011 -3.14108 0.00282 -3.13783 3.13717 -0.00348 -0.01621 3.12634 3.13259 -0.00804 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0.00000 -0.00001 -0.00005 -0.00007 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00018 -0.00019 -0.00018 -0.00014 -0.00015 -0.00014 0.00052 0.00050 0.00050 0.00049 0.00046 0.00047 0.00004 -0.00008 0.00018 0.00006 0.00000 -0.00003 -0.00014 -0.00016 -0.00002 -0.00007 0.00004 -0.00001 -0.00005 -0.00004 -0.00011 -0.00009 -0.00001 0.00002 0.00002 0.00014 -0.00018 -0.00013 0.00004 -0.00009 0.00013 0.00010 0.00013 0.00010 0.00015 0.00012 -0.00003 0.00005 0.00000 0.00008 -0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00014 0.00013 0.00001 -0.00002 -0.00008 -0.00011 0.00008 0.00003 0.00020 0.00016 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00024 0.00028 0.00025 0.00025 0.00029 0.00026 0.00024 0.00029 0.00026 -0.00003 0.00011 -0.00003 0.00011 -0.00037 -0.00029 -0.00029 -0.00038 -0.00030 -0.00030 0.00103 0.00097 0.00094 0.00087 0.00082 0.00078 0.00003 -0.00004 0.00002 -0.00006 -0.00001 -0.00004 0.00000 -0.00002 0.00007 0.00004 0.00005 0.00002 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0.00001 0.00000 0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00030 -0.00025 -0.00026 -0.00019 -0.00015 -0.00015 -0.00007 -0.00008 -0.00008 -0.00008 -0.00010 -0.00009 0.00076 0.00084 0.00082 0.00084 0.00092 0.00090 0.00004 -0.00015 0.00016 -0.00002 -0.00004 0.00004 -0.00016 -0.00008 0.00005 0.00012 0.00018 0.00024 0.00042 0.00047 0.00030 0.00034 0.00017 0.00008 -0.00013 0.00038 -0.00011 -0.00017 0.00019 -0.00033 0.00024 0.00016 0.00021 0.00013 0.00021 0.00014 0.00000 -0.00005 0.00008 0.00003 -0.00002 -0.00007 -0.00010 -0.00014 0.00012 0.00011 0.00020 0.00019 -0.00010 -0.00002 -0.00016 -0.00008 -0.00003 0.00004 0.00006 0.00012 -0.00008 -0.00008 -0.00009 -0.00004 -0.00003 -0.00004 -0.00009 -0.00009 -0.00010 0.00084 0.00091 0.00085 0.00075 0.00082 0.00076 0.00075 0.00082 0.00076 -0.00010 0.00012 -0.00009 0.00012 0.00010 0.00006 0.00006 0.00009 0.00005 0.00005 -0.00108 -0.00107 -0.00109 -0.00131 -0.00130 -0.00132 0.00011 0.00016 0.00006 0.00011 -0.00019 -0.00008 -0.00015 -0.00004 0.00001 0.00001 0.00006 0.00006 0.00009 0.00009 -0.00002 -0.00002 -0.00003 0.00017 0.00003 0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00011 -0.00012 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00002 0.00001 0.00004 0.00011 0.00001 -0.00010 -0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00003 -0.00005 0.00006 -0.00001 -0.00006 -0.00003 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00007 -0.00005 0.00001 0.00000 -0.00001 -0.00011 -0.00008 -0.00027 -0.00023 -0.00026 -0.00018 -0.00013 -0.00016 -0.00025 -0.00027 -0.00026 -0.00022 -0.00024 -0.00023 0.00128 0.00134 0.00132 0.00133 0.00138 0.00137 0.00008 -0.00023 0.00034 0.00004 -0.00004 0.00001 -0.00030 -0.00025 0.00003 0.00005 0.00021 0.00023 0.00037 0.00043 0.00019 0.00025 0.00016 0.00010 -0.00011 0.00053 -0.00028 -0.00030 0.00023 -0.00041 0.00037 0.00026 0.00034 0.00023 0.00036 0.00025 -0.00003 0.00000 0.00008 0.00011 -0.00004 -0.00006 -0.00015 -0.00017 0.00014 0.00012 0.00034 0.00032 -0.00009 -0.00004 -0.00024 -0.00019 0.00005 0.00007 0.00026 0.00028 -0.00013 -0.00014 -0.00015 -0.00006 -0.00007 -0.00009 -0.00013 -0.00013 -0.00015 0.00108 0.00119 0.00110 0.00100 0.00111 0.00102 0.00100 0.00111 0.00102 -0.00013 0.00022 -0.00011 0.00024 -0.00027 -0.00024 -0.00023 -0.00029 -0.00026 -0.00025 -0.00005 -0.00010 -0.00015 -0.00043 -0.00048 -0.00054 0.00014 0.00012 0.00008 0.00005 -0.00021 -0.00012 -0.00015 -0.00006 0.00008 0.00005 0.00010 0.00007 0.00006 0.00009 -0.00003 0.00000 2.62933 2.01677 2.85326 2.84040 2.82949 2.66486 2.61930 1.92528 2.61881 2.69364 1.92941 2.58385 2.56978 2.59607 2.58828 2.87876 2.09190 2.10050 2.66492 2.70343 2.74845 2.70371 2.72000 2.90831 2.10446 2.08783 2.91048 2.10608 2.08627 2.65338 2.85481 2.83845 2.68167 2.68999 2.06514 2.67544 2.65672 2.07627 2.08649 2.08844 2.08843 2.08616 2.08686 2.08859 2.08505 2.09468 2.09482 2.06757 2.09263 2.09256 2.08200 2.06786 1.82604 1.93881 1.95584 1.96682 1.91518 2.20322 2.16479 2.29438 1.99876 1.99003 1.95975 2.06887 1.94904 1.86217 1.93634 1.90538 1.93496 1.87266 2.10412 2.07761 2.09979 1.87745 2.39994 2.00579 1.96887 1.91740 1.86555 1.93386 1.90402 1.87022 1.97256 1.91772 1.87568 1.92659 1.90126 1.86622 1.86001 2.22222 2.20096 1.89668 2.09723 2.28927 2.19559 1.87546 2.21214 2.09881 2.09554 2.08883 2.16883 2.03869 2.07567 2.10126 2.11810 2.06379 2.10873 2.09408 2.08037 2.11093 2.09132 2.08090 1.92627 1.96332 1.91633 1.89156 1.88915 1.87505 1.93185 1.95998 1.91872 1.88239 1.89247 1.87625 1.94499 1.95468 1.95558 1.85876 1.85872 1.88560 2.09805 2.07037 2.11476 1.95123 1.95065 1.93409 1.87587 1.87418 1.87399 2.23099 2.03181 2.02039 0.22251 -2.91345 -1.27216 2.93035 0.89600 2.79377 0.71309 -1.32126 2.74719 -1.36898 0.65453 -1.32476 0.84225 2.86576 -1.33912 0.82131 2.84584 2.74195 -1.38080 0.64373 0.00004 -3.14066 3.14122 0.00052 3.14100 -0.00013 -0.00020 -3.14133 0.00286 -3.13778 3.13738 -0.00325 -0.01585 3.12677 3.13279 -0.00779 -3.14084 0.00020 -0.00052 3.14119 -3.14019 0.00045 0.00020 -3.14150 2.56390 -0.63947 -1.66439 1.41543 0.39497 -2.80840 3.05696 -0.07509 -0.02207 3.12907 0.09250 -3.05468 -3.11071 0.02529 -0.00015 3.14043 -3.14137 -0.00079 0.00018 -3.14095 3.14149 0.00037 -0.00203 3.14052 3.13995 -0.00069 -1.01527 1.09969 -3.09642 3.10999 -1.05824 1.02883 1.05510 -3.11313 -1.02605 -1.00933 1.09555 -3.09960 3.11831 -1.06000 1.02804 1.07420 -3.10411 -1.01607 0.00007 3.14064 -3.14053 0.00005 -3.13178 -1.05155 1.07062 0.00861 2.08885 -2.07217 -1.05818 1.04546 3.13492 2.08453 -2.09502 -0.00556 -3.13813 -0.00579 0.00243 3.13476 -3.12849 0.00340 0.01406 -3.13723 3.12712 -0.01302 -0.00893 3.13411 -0.01072 3.12939 3.14052 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000006 0.006155 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.346215e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 18 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 25 18 50 7 10 11 13 14 33 15 16 34 14 25 15 25 8 26 27 17 18 12 14 15 20 28 29 21 30 31 13 22 24 17 19 32 23 23 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 1.3914 1.0671 1.5099 1.503 1.4973 1.4102 1.3861 1.0188 1.3858 1.4254 1.021 1.3673 1.3599 1.3738 1.3697 1.5234 1.107 1.1115 1.4102 1.4306 1.4544 1.4307 1.4394 1.539 1.1136 1.1048 1.5402 1.1145 1.104 1.4041 1.5107 1.502 1.4191 1.4235 1.0928 1.4158 1.4059 1.0987 1.1041 1.1052 1.1051 1.1039 1.1043 1.1052 1.1034 1.1085 1.1085 1.0941 1.1074 1.1073 1.1017 1.0943 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 10 13 13 14 15 15 16 14 15 2 2 2 8 8 26 7 7 17 12 12 14 2 2 2 20 20 28 2 2 2 21 21 30 9 9 13 3 3 12 3 3 5 4 4 6 4 4 17 8 8 16 1 1 8 16 16 23 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 18 18 19 13 13 13 46 46 47 5 5 6 1 2 2 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 50 10 11 11 14 33 33 16 34 34 25 25 8 26 27 26 27 27 17 18 18 14 15 15 20 28 29 28 29 29 21 30 31 30 31 31 13 22 22 12 24 24 5 9 9 6 9 9 17 19 19 16 32 32 8 23 23 23 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 19 45 45 46 47 48 47 48 48 6 49 49 104.6263 111.0874 112.055 112.6976 109.7316 126.2361 124.0323 131.4583 114.52 114.0205 112.2855 118.5385 111.6731 106.6941 110.9438 109.1717 110.8635 107.2944 120.5601 119.0366 120.3083 107.571 137.5066 114.9225 112.8085 109.8622 106.8883 110.8008 109.0917 107.1536 113.0131 109.8767 107.4745 110.3864 108.9361 106.9247 106.57 127.3242 126.1058 108.6719 120.1634 131.1646 125.7978 107.4555 126.7467 120.2543 120.0645 119.6812 124.2638 116.8086 118.9275 120.3928 121.3584 118.2466 120.8197 119.9812 119.1983 120.9469 119.8238 119.227 110.3674 112.4911 109.7979 108.3781 108.2389 107.4327 110.685 112.2971 109.9373 107.8499 108.4308 107.5045 111.441 111.9942 112.0497 106.4972 106.4962 108.0354 120.2079 118.6248 121.1673 111.7986 111.7667 110.8125 107.4794 107.3789 107.3746 127.8256 116.4144 115.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 33 33 13 13 33 33 16 16 34 34 15 15 34 34 25 25 14 14 25 25 15 15 2 2 26 26 27 27 7 7 18 18 7 7 17 17 14 14 15 15 12 12 15 15 12 12 14 14 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 9 9 22 22 9 9 9 13 13 13 3 3 3 12 12 12 4 4 19 19 4 4 17 17 1 1 8 8 16 16 35 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 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 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 18 18 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 25 25 15 15 25 25 8 8 8 8 8 8 17 17 17 17 18 18 18 18 12 12 12 12 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 22 22 22 22 22 22 24 24 24 24 24 24 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 8 23 8 26 27 8 26 27 20 28 29 20 28 29 21 30 31 21 30 31 12 24 12 24 5 9 5 9 6 9 6 9 17 19 17 19 3 9 6 49 4 9 5 49 17 18 17 18 17 18 16 32 16 32 1 23 1 23 13 22 13 22 3 5 3 5 4 6 4 6 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 3 24 3 24 42 43 44 42 43 44 46 47 48 46 47 48 8 32 8 32 23 35 23 35 19 45 19 45 18 45 18 12.7554 -166.9235 -72.8735 167.9097 51.3518 160.0812 40.8645 -75.6935 157.417 -78.4214 37.5166 -75.8905 48.2711 164.2091 -76.7992 46.9808 162.9793 157.0265 -79.1935 36.805 -0.0021 -179.9337 179.9591 0.0276 179.9683 -0.0084 0.0061 -179.9706 0.1617 -179.7844 179.7466 -0.1995 -0.929 179.1258 179.4845 -0.4607 -179.9664 0.0059 -0.0231 179.9466 -179.9033 0.043 -0.0012 -179.9711 146.8797 -36.6534 -95.3819 81.085 22.6093 -160.9238 175.1527 -4.302 -1.2692 179.2762 5.3018 -175.0169 -178.2222 1.4591 -0.0165 179.9264 -180.0067 -0.0638 0.0154 -179.9611 180.0081 0.0317 -0.1193 179.9342 179.891 -0.0555 -58.1632 63.0154 -177.4031 178.1927 -60.6287 58.9528 60.4602 -178.3613 -58.7798 -57.8921 62.7021 -177.6572 178.6087 -60.7971 58.8435 61.4901 -177.9157 -58.2751 0.0115 179.9329 -179.9323 -0.0109 -179.422 -60.2356 61.3554 0.5103 119.6967 -118.7123 -60.6266 59.9059 179.6263 119.4596 -120.0079 -0.2875 -179.8097 -0.3383 0.1344 179.6057 -179.2374 0.2019 0.8144 -179.7463 179.1662 -0.749 -0.5178 179.567 -0.6175 179.2955 179.9399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:20,21,22,24,10,11,19,23,17,7,25,12,13,8,16,18,9,14,15,5,6,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:50ONNNN2N2CC3C3CCC3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;;s2;s2;s9;s3s12;s3s5s9;s4s6s9;s4;s8s16;s1s8;s16;s10;s11;s12;s18s19;s13;s5s6;s7;s7;s10;s10;s11;s11;s17;s3;s4;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.709085 0.000000 10.164772 10.099548 0.000000 5.578140 6.150046 4.731629 0.000000 8.901737 8.303693 2.475056 4.242615 0.000000 6.462409 6.019159 4.116972 2.396014 2.442479 0.000000 2.985897 1.502654 8.889681 4.993334 7.186103 4.891083 0.000000 2.448881 2.477167 8.056299 3.763284 6.632195 4.204162 1.508498 0.000000 7.917592 8.075622 2.294077 2.437589 2.500031 2.425879 6.866290 5.888173 0.000000 3.425334 1.503557 9.924647 6.291066 7.992137 5.833855 2.481076 3.084068 8.015474 0.000000 3.828360 1.501152 11.239049 7.449711 9.342831 7.168813 2.485840 3.789058 9.289509 2.489782 0.000000 8.751127 9.223740 2.295161 3.189695 3.648718 3.844268 8.000587 6.906383 1.442157 9.239060 10.465162 0.000000 10.055617 10.353373 1.425170 4.483599 3.621557 4.622835 9.120157 8.118533 2.286017 10.291447 11.556981 1.391237 0.000000 8.943623 8.745033 1.389631 3.712520 1.380168 2.740111 7.557313 6.776075 1.438760 8.553030 9.877601 2.313022 2.278536 0.000000 6.558229 6.649690 3.611012 1.386588 2.856156 1.374685 5.463786 4.478495 1.429919 6.613565 7.883702 2.675757 3.709093 2.430171 0.000000 4.143395 4.855903 6.085128 1.438143 5.222840 2.945725 3.801855 2.431112 3.804820 5.091049 6.200150 4.624980 5.916291 4.955684 2.526175 0.000000 3.693373 3.706354 6.668572 2.489617 5.342749 2.922853 2.505356 1.399404 4.504564 4.049544 4.962757 5.555257 6.739286 5.402939 3.101123 1.402245 0.000000 1.360441 2.915639 8.813617 4.222700 7.620399 5.183794 2.560400 1.413075 6.560797 3.498687 4.256443 7.402506 8.700872 7.605531 5.207686 2.786091 2.418677 0.000000 3.616393 5.097697 7.077114 2.431115 6.450479 4.250306 4.333689 2.826446 4.804039 5.360783 6.495966 5.360410 6.713667 6.061327 3.693507 1.412461 2.443303 2.418540 0.000000 3.617540 2.477487 11.122118 7.360675 9.258808 7.104759 3.774694 4.177869 9.181796 1.527817 3.146033 10.342030 11.429037 9.774384 7.792685 6.096591 5.254091 4.116121 6.062247 0.000000 3.858918 2.482635 11.935868 7.909432 10.221090 7.981235 3.104815 4.242699 9.902158 3.800949 1.528186 10.962093 12.120277 10.619226 8.516137 6.624460 5.478560 4.481983 6.776347 4.267313 0.000000 8.507299 9.392794 3.729367 3.267068 5.035994 4.724834 8.197117 6.957507 2.606808 9.539392 10.670319 1.478585 2.558071 3.751621 3.378745 4.573323 5.719580 7.209780 4.971855 10.542608 11.005539 0.000000 2.335778 4.299679 8.387081 3.710258 7.547322 5.209637 3.853844 2.458713 6.108606 4.684754 5.664160 6.736206 8.084027 7.302741 4.896910 2.422095 2.812373 1.410388 1.387546 5.167584 5.836601 6.339613 0.000000 11.345563 11.775885 2.523491 5.790759 4.955010 6.099942 10.532437 9.492402 3.740618 11.737021 12.985728 2.601064 1.477466 3.678962 5.147035 7.225599 8.126039 10.000210 7.900037 12.847667 13.498133 3.213672 9.285396 0.000000 7.714561 6.975403 3.620118 3.642287 1.351616 1.375724 5.898153 5.423051 2.746032 6.653640 8.010424 4.147139 4.520207 2.285810 2.366764 4.320242 4.211542 6.477780 5.606445 7.946239 8.929989 5.331361 6.561456 5.955360 0.000000 3.295970 2.139107 9.337640 5.418635 7.750499 5.509375 1.117435 2.138552 7.314785 3.429505 2.586405 8.367177 9.501733 8.051596 5.966206 4.275141 3.040702 3.011617 4.772975 4.597541 2.664459 8.478484 4.265351 10.872514 6.520441 0.000000 4.033229 2.184610 8.383356 4.980457 6.495128 4.366611 1.113110 2.166760 6.524347 2.700938 2.905669 7.765925 8.770936 7.026250 5.165254 4.012414 2.617494 3.452542 4.835731 4.187125 3.770395 8.157414 4.616282 10.213680 5.188208 1.784211 0.000000 4.489785 2.183490 10.002361 6.779245 7.892658 5.931958 2.949093 3.802824 8.253595 1.110410 2.670840 9.561408 10.513363 8.616094 6.894673 5.713071 4.569098 4.467549 6.182860 2.181707 4.165100 10.012764 5.651218 11.981471 6.550327 3.844843 2.765135 0.000000 3.369479 2.138125 8.973535 5.377541 7.115105 4.938162 2.540566 2.628235 7.059152 1.115689 3.421209 8.269876 9.317170 7.617865 5.674555 4.240859 3.343299 3.078856 4.547533 2.167417 4.613059 8.586540 4.057895 10.753804 5.803050 3.631958 2.677879 1.782665 0.000000 4.728941 2.181925 11.031233 7.588874 9.024465 7.011813 2.692348 4.166751 9.214928 2.923317 1.111456 10.451656 11.458211 9.667914 7.852372 6.467203 5.126373 4.925243 6.979418 3.842254 2.179196 10.784802 6.322223 12.899907 7.706332 2.735159 2.691339 2.701180 3.782653 0.000000 4.281889 2.130842 12.022415 8.261055 10.058403 7.914084 3.422824 4.598802 10.092001 2.572995 1.114043 11.290971 12.374304 10.646730 8.677168 6.985276 5.802878 4.896853 7.184944 2.723121 2.167470 11.510513 6.267190 13.814981 8.710409 3.667909 3.795013 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5.656312 6.932008 8.233927 5.833571 11.484483 12.354107 1.103359 7.191001 2.878103 6.287648 9.853628 9.511557 11.051792 9.562694 12.055076 12.657530 7.110521 4.916092 3.592568 5.100418 11.172902 12.512186 11.608600 12.385060 11.799193 13.401775 0.000000 8.070111 9.159368 4.368558 3.149114 5.446362 4.845909 8.029043 6.664957 3.016075 9.360064 10.465499 2.182919 3.328502 4.251693 3.506460 4.252287 5.545411 6.761864 4.398476 10.313566 10.790457 1.108459 5.745720 4.040829 5.582108 8.310472 8.167952 9.893728 8.413763 10.644770 11.269032 5.820537 5.321915 2.286305 3.730051 9.970801 11.290675 10.575083 10.810716 10.184503 11.831266 1.772199 0.000000 8.069534 9.050005 4.367549 3.164362 5.452940 4.859227 8.076043 6.684019 3.023688 8.961364 10.454127 2.183663 3.323933 4.256149 3.519634 4.266685 5.565273 6.768671 4.404015 9.802522 10.997440 1.108531 5.746616 4.031422 5.592576 8.581352 8.144811 9.463027 7.920279 10.651500 11.133709 5.846296 5.319798 2.297757 3.728395 9.492016 10.850133 9.883947 10.999891 10.545591 12.063749 1.772244 1.793985 0.000000 2.646615 4.925984 9.271048 4.608836 8.741378 6.466825 4.707740 3.440714 7.017342 5.308599 6.206033 7.407107 8.807572 8.313008 5.942525 3.459038 3.927133 2.164635 2.183054 5.602648 6.297654 6.738849 1.094109 9.925448 7.836386 5.044991 5.578369 6.330197 4.733633 6.956915 6.710462 5.019781 10.266725 4.604863 2.508700 4.810620 6.405662 6.156341 5.811379 6.112385 7.379447 7.594051 6.195728 6.188637 0.000000 12.108694 12.492375 2.861445 6.502218 5.245868 6.622391 11.311722 10.211379 4.361893 12.330393 13.750676 3.360796 2.172029 4.111066 5.774259 7.913265 8.846234 10.730470 8.576263 13.398811 14.417017 4.036483 9.973538 1.107378 6.338429 11.759324 11.009973 12.510662 11.317198 13.639671 14.495574 8.596855 2.901929 6.094048 8.123495 13.343475 14.416131 13.370802 14.669872 13.861274 15.385500 3.616422 4.928488 4.581144 10.595210 0.000000 12.123073 12.584585 2.856141 6.504996 5.240338 6.620334 11.290879 10.211609 4.361600 12.634502 13.772451 3.363070 2.171597 4.107216 5.774326 7.917160 8.845481 10.739621 8.585908 13.788627 14.274109 4.041679 9.986330 1.107332 6.334124 11.576642 11.038668 12.850111 11.678682 13.646931 14.612658 8.590079 2.893375 6.099766 8.136376 13.700326 14.762516 13.899969 14.543356 13.603185 15.218321 3.618373 4.599104 4.925010 10.612958 1.785806 0.000000 11.406699 12.125792 3.439344 5.928602 5.761510 6.609959 10.947772 9.716175 4.180342 12.096372 13.422265 2.817864 2.155439 4.440207 5.511551 7.301088 8.414299 10.048690 7.740406 13.109884 13.941626 2.902899 9.134994 1.101747 6.641176 11.322921 10.814652 12.424602 11.082013 13.427952 14.198766 8.352264 3.865724 5.308219 7.131553 12.919072 14.132830 13.175850 14.091020 13.346233 14.947753 2.173901 3.634747 3.625962 9.640128 1.780159 1.780072 0.000000 8.155959 7.175993 4.515039 4.482964 2.090600 2.091921 5.887415 5.703168 3.835152 7.201684 7.946321 5.246856 5.541810 3.261134 3.326295 5.006593 4.557530 6.994458 6.428872 8.667048 8.749641 6.465970 7.289387 6.958616 1.094266 6.220548 5.088566 6.936096 6.599908 7.411458 8.752519 3.535307 4.844770 5.331089 7.009407 9.066855 9.372293 8.858547 9.417239 8.221317 9.458670 7.381862 6.639309 6.650539 8.365551 7.283447 7.278090 7.686582 0.000000 1.067138 1.572196 10.514875 6.039912 9.135505 6.697158 2.269652 2.414817 8.328410 2.482647 2.620109 9.250574 10.526402 9.256582 6.927395 4.628245 3.813952 1.955669 4.392944 2.906457 2.918311 9.118030 3.262811 11.895727 7.886459 2.627878 3.285071 3.469839 2.705205 3.527632 3.081985 4.528892 11.383814 6.616061 5.369095 2.513104 3.343031 3.894938 2.594553 3.130488 3.983133 10.150784 8.692694 8.649030 3.649475 12.485187 12.529155 11.910728 7.936894 0.000000 0.5255326 0.0839124 0.0768533 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 102075 LenC2= 15812 LenP2D= 48391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1086.14169128049 -1086.26715131872 -0.125460038231 -1086.53452748544 -0.267376166724 -1086.54880461146 -0.014277126017 -1086.57871796544 -0.029913353978 -1086.58231477996 -0.003596814519 -1086.58268340269 -0.000368622731 -1086.58272709204 -0.000043689354 -1086.58273399083 -0.000006898788 -1086.58269721056 0.000036780266 -1086.58270621375 -0.000009003182 -1086.58270419999 0.000002013754 -1086.58270658995 -0.000002389957 -1086.58270660300 -0.000000013050 -1086.58270660432 -0.000000001324 -1086.58270660451 -0.000000000183 -1086.58270660456 -0.000000000052 -1086.58270660464 -0.000000000083 -1086.58270660 18 1.081678566628e+03 -6.752834241263e+03 2.472836957646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. 7.21538669e-01 -3.31913546e-01 4.55243220e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 7 7 7 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 -0.040937335 0.005311499 -0.000249863 0.000374380 0.009926996 0.005452938 -0.019171667 -0.021009166 -0.002729959 -0.008583983 0.005160979 -0.002663197 0.013914241 -0.003257432 0.001246201 -0.000065595 -0.000244078 0.000318089 -0.007094675 -0.005239360 0.005379172 0.004139922 0.004183358 0.000470517 0.011347802 0.011065092 0.001512206 0.005052219 -0.008449253 -0.003900020 -0.003782490 -0.003411950 -0.007491006 -0.000762986 0.009221421 0.000800466 -0.003483983 0.020454658 0.000363391 -0.012428480 0.010159112 -0.000752777 0.001253513 0.003268145 0.002409373 0.019534334 -0.003887831 0.002196336 0.003573832 0.004666877 0.005028919 0.005735177 -0.005012589 -0.002667533 0.005611461 -0.000403173 0.001937747 -0.000353542 -0.001142141 -0.005395543 -0.003572844 -0.001541113 0.002425277 0.001242668 -0.013667959 -0.000237982 -0.002193855 -0.000148640 0.000004668 0.010604722 -0.009095585 0.000575452 -0.006513981 -0.005163606 -0.001257275 -0.001135435 0.003623009 -0.005515546 -0.000966841 0.000622366 -0.001526599 -0.000582618 0.001028347 0.003900856 -0.005967241 -0.000142659 0.003670899 0.003479196 0.001258474 0.000218718 0.004499939 -0.002677525 0.002819378 0.000740944 -0.001585361 -0.002454589 0.008881621 0.009462943 0.001237696 -0.000041137 0.002130297 -0.000490220 0.004882154 -0.003007786 -0.002078610 0.001886268 -0.003319114 0.000085126 -0.005589765 0.003137862 0.001608388 0.001140638 0.004389082 -0.004740834 -0.001438399 -0.001933273 -0.004013981 0.002598523 -0.000949508 0.004008998 -0.004536264 0.002874727 0.003843173 0.002033515 -0.001535574 0.000076411 -0.003148107 -0.003044146 0.002746195 -0.002606574 -0.003353623 -0.004356088 -0.002566785 -0.001743438 -0.001725328 0.001140022 0.003645318 0.000133978 0.001735047 -0.002576707 0.001958191 0.001585459 -0.002379614 -0.001448147 0.003356058 -0.004263689 -0.000008192 0.017180927 -0.001404671 -0.000725469 0.040937335 0.006552828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1086.59778176291 -1086.59778950998 -0.000007747075 -1086.59778951817 -0.000000008187 -1086.59778952266 -0.000000004487 -1086.59778952581 -0.000000003149 -1086.59778952600 -0.000000000198 -1086.59778952604 -0.000000000040 -1086.59778953 7 1.081249465635e+03 -6.718656539881e+03 2.455873904170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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 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 -18.734396 -14.042453 -14.032660 -14.020619 -13.987465 -13.981748 -9.981398 -9.960810 -9.945934 -9.945854 -9.939899 -9.936063 -9.933688 -9.932068 -9.928420 -9.912372 -9.911655 -9.908166 -9.907398 -9.900101 -9.898027 -9.892433 -9.888938 -9.887791 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1.032180 1.044337 1.046975 1.059783 1.074915 1.078629 1.087881 1.090729 1.095072 1.110390 1.114685 1.117741 1.123772 1.157964 1.179151 1.182792 1.191423 1.200382 1.204766 1.210276 1.224471 1.235668 1.255261 1.274111 1.304920 1.319682 1.355266 1.388822 1.402954 1.413916 1.426628 1.460900 1.477416 1.513067 1.540136 1.586757 1.824435 22.327509 22.380064 22.501692 22.504506 22.524988 22.549436 22.571519 22.597270 22.606975 22.610580 22.624844 22.633394 22.638517 22.654151 22.678118 22.714735 22.747840 22.784919 22.817374 31.484092 31.521130 31.535063 31.556094 31.583098 41.612094 29.116144 22.044511 22.044654 22.049355 22.046148 22.045589 15.955665 15.953609 15.956703 15.956029 15.955598 15.956553 15.958902 15.956920 15.958754 15.954984 15.955977 15.951472 15.956267 15.953962 15.954811 15.956992 15.956968 15.954428 15.952900 2.438434 1.793572 1.879931 1.900750 1.793871 2.044903 1.645336 1.666926 1.589003 1.449497 1.460605 1.601060 1.548553 1.597737 1.592012 1.532455 1.797714 1.588784 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1.583232 1.919606 1.704832 1.714473 1.415232 1.365723 1.843894 1.877061 1.695917 1.927296 1.978404 1.759859 1.968184 2.121403 1.481029 2.327754 2.048308 2.213202 1.983899 2.075038 1.999946 1.992330 1.477817 1.802562 2.024540 2.037870 2.287240 2.160355 1.945411 2.431695 2.395048 2.347200 1.832985 2.340629 2.006447 1.795967 2.713792 1.989849 2.172798 1.964606 2.899107 2.088548 2.238189 1.833465 2.755056 2.665897 2.188492 2.126883 2.539206 2.505227 2.482475 2.504150 2.752343 2.619288 2.602574 2.612815 2.196038 2.339346 2.349694 2.427001 2.386751 2.438152 2.339445 2.656711 2.661284 2.454644 2.759821 2.754219 2.933945 2.868589 2.822145 2.885985 2.783702 2.802753 2.748406 2.909055 2.770894 2.771118 2.768335 2.856194 2.729220 2.731112 2.728176 2.527175 2.737396 2.792937 2.811352 2.726705 2.687246 2.718269 2.744083 2.590101 2.651961 2.744449 2.689952 2.739998 2.737403 2.845352 2.727176 2.769628 2.904189 2.785325 2.735098 2.734645 2.695882 2.804106 3.034063 2.756160 2.818775 2.816909 3.009446 3.218991 2.908810 3.025406 3.366947 3.230822 3.874957 3.807830 4.035061 3.959685 5.280665 57.409243 57.409966 57.400198 57.400277 57.416055 57.410698 57.410719 57.407679 57.404535 57.398758 57.383211 57.386773 57.383912 57.399369 57.391216 57.398806 57.398052 57.386401 57.388452 80.073137 80.069860 80.071068 80.070709 80.069268 105.841976 1.081249465635D+03 PT23206.600S Mon Apr 9 17:06:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N N N 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 -0.435464 -0.216273 -0.418085 -0.497708 -0.036226 -0.098742 -0.508848 0.376082 -0.028976 -0.317393 -0.309459 0.207518 0.243961 0.015115 0.098869 0.513466 -0.555606 0.088496 -0.478070 -0.692081 -0.689142 -0.858671 -0.335860 -0.812122 -0.387008 0.225351 0.231126 0.205721 0.243415 0.202535 0.207304 0.288848 0.312524 0.330247 0.232572 0.241883 0.208298 0.221790 0.229100 0.220711 0.221358 0.244840 0.233995 0.232323 0.250593 0.230495 0.246983 0.246112 0.233579 0.390524 0.00000 -13.98175 -9.98140 -9.96081 -9.94593 -9.94585 -9.93990 -9.93606 -9.93369 -9.93207 -9.92842 -9.91237 -9.91165 -9.90817 -9.90740 -9.90010 -9.89803 -9.89243 -9.88894 -9.88779 -9.88494 -0.92081 -0.91780 -0.88940 -0.85864 -0.85272 -0.79093 -0.75678 -0.73420 -0.70851 -0.69883 -0.69672 -0.66608 -0.65955 -0.65303 -0.62679 -0.60832 -0.58128 -0.57229 -0.57013 -0.54025 -0.53403 -0.52772 -0.51276 -0.50332 -0.47537 -0.45786 -0.44743 -0.44016 -0.43498 -0.43250 -0.41523 -0.40970 -0.40144 -0.40023 -0.39235 -0.38825 -0.38077 -0.37584 -0.37396 -0.37193 -0.36537 -0.36027 -0.35754 -0.35382 -0.34874 -0.34652 -0.33893 -0.33746 -0.33575 -0.32659 -0.32308 -0.32098 -0.30902 -0.30557 -0.30307 -0.29607 -0.27852 -0.26830 -0.22962 -0.22566 -0.22154 -0.21121 -0.19512 -0.19113 -0.18512 -0.15058 -0.04931 -0.02936 -0.02278 0.00784 0.02004 0.04425 0.05885 0.07076 0.07999 0.08304 0.08577 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0.93048 0.93958 0.95523 0.95773 0.96989 0.97586 0.98078 0.99354 1.02255 1.02700 1.03092 1.03218 1.04434 1.04698 1.05978 1.07491 1.07863 1.08788 1.09073 1.09507 1.11039 1.11469 1.11774 1.12377 1.15796 1.17915 1.18279 1.19142 1.20038 1.20477 1.21028 1.22447 1.23567 1.25526 1.27411 1.30492 1.31968 1.35527 1.38882 1.40295 1.41392 1.42663 1.46090 1.47742 1.51307 1.54014 1.58676 1.82443 22.32751 22.38006 22.50169 22.50451 22.52499 22.54944 22.57152 22.59727 22.60698 22.61058 22.62484 22.63339 22.63852 22.65415 22.67812 22.71474 22.74784 22.78492 22.81737 31.48409 31.52113 31.53506 31.55609 31.58310 41.61209 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 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13231 0.85942 0.94237 0.91233 0.99387 1.19557 1.26008 0.25098 0.37264 0.51572 1.15945 0.83085 0.82010 0.80575 0.93155 1.14156 0.92261 0.12823 0.41742 0.10229 1.15914 0.83113 0.82881 0.72720 0.98938 1.00837 1.12791 0.16392 0.15462 0.40892 1.15907 0.83116 0.81582 0.76734 0.97045 1.01080 1.15167 0.13872 0.19601 0.43066 1.15974 0.83033 0.88508 0.74700 0.99272 1.02773 0.91207 0.00704 0.18559 0.29097 1.15967 0.83039 0.87715 0.74572 1.14340 0.90808 0.90061 0.30151 -0.02779 0.27361 1.17432 0.81407 0.72664 0.69628 0.82364 0.92691 0.88608 0.10277 0.20127 0.15470 1.17430 0.81395 0.74304 0.40397 0.91593 0.87187 0.82463 -0.17709 -0.14329 0.19505 1.17419 0.81390 0.73965 0.46966 0.90320 0.89578 0.86027 -0.04392 -0.00101 0.21766 1.17435 0.81423 0.73268 0.61786 0.92714 0.90308 0.79096 0.15371 0.15791 0.03748 1.17435 0.81424 0.73424 0.61373 0.84427 0.88178 0.89587 0.09901 0.14243 0.10609 1.17428 0.81395 0.73858 0.42737 0.88088 0.88200 0.84980 -0.07690 -0.06291 0.19335 1.17437 0.81409 0.75441 0.34552 0.93537 0.79244 0.83054 -0.03985 -0.00799 0.19034 1.17429 0.81407 0.76481 0.25843 0.83975 0.90526 0.84353 0.07228 0.10662 0.19626 1.17436 0.81393 0.76643 0.30742 0.90368 0.84970 0.80518 0.09730 0.01033 0.15987 1.17433 0.81409 0.75810 0.31131 0.80326 0.93200 0.85031 -0.09033 -0.16634 0.14192 1.17431 0.81391 0.74538 0.59794 0.91189 0.92611 0.79789 0.09499 0.26212 0.24025 1.17443 0.81388 0.76641 0.36377 0.79165 0.92080 0.82424 0.04021 0.05330 0.17024 1.17434 0.81409 0.74473 0.56957 0.92533 0.88975 0.81088 0.17293 0.13470 0.24931 1.17424 0.81436 0.72469 0.68855 0.89243 0.93084 0.88846 0.16931 0.22930 0.16998 1.17424 0.81436 0.72509 0.68675 0.90851 0.90432 0.89843 0.20103 0.18039 0.18142 1.17418 0.81431 0.71974 0.73575 0.93025 0.88688 0.91637 0.27019 0.17862 0.20626 1.17434 0.81409 0.74831 0.53701 0.91108 0.91125 0.80834 0.02301 0.16734 0.24168 1.17416 0.81434 0.72104 0.71465 0.88389 0.92857 0.93019 0.17621 0.23056 0.21731 1.17444 0.81420 0.77949 0.46479 0.86281 0.91405 0.78533 0.20102 0.17631 0.21383 0.51248 0.25034 0.51285 0.25479 0.51358 0.27986 0.51340 0.24049 0.51348 0.28119 0.51697 0.27088 0.50372 0.17109 0.48962 0.19136 0.50053 0.16555 0.51628 0.26979 0.50761 0.24646 0.51215 0.28204 0.50874 0.27118 0.50855 0.25650 0.51166 0.26910 0.50895 0.27393 0.51087 0.26001 0.50873 0.26064 0.50872 0.26091 0.51234 0.24508 0.50701 0.25332 0.50702 0.25343 0.50972 0.25215 0.51747 0.24490 0.43399 0.16391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N N N 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 -0.435293 -0.259809 -0.399384 -0.471705 -0.038282 -0.112360 -0.506665 0.377647 -0.029377 -0.309390 -0.306007 0.179593 0.210750 0.024703 0.111800 0.471340 -0.564808 0.081076 -0.485628 -0.682152 -0.674536 -0.832545 -0.336448 -0.790913 -0.386276 0.237175 0.232357 0.206560 0.246110 0.205330 0.212154 0.325192 0.319013 0.333923 0.213935 0.245925 0.205813 0.220080 0.234951 0.219243 0.217113 0.229123 0.230636 0.230377 0.242574 0.239672 0.239549 0.238130 0.237637 0.402099 0.00000 7.36286445e-01 4.82393956e-02 -3.46438656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8715 0.1226 -0.8806 2.0719 -106.5256 -147.3660 -151.8438 -31.0479 -5.2797 0.1686 28.7195 -12.1209 -16.5987 -31.0479 -5.2797 0.1686 180.0103 -57.4343 -68.8480 -7.6384 39.1587 2.4329 -27.1387 -8.9476 -35.0310 0.1091 -12824.7668 -2098.2783 -1038.8404 42.5098 -477.9140 441.6062 -186.6909 -533.7185 -229.6134 -2952.6763 -2750.5496 -534.2179 -81.5988 -211.9406 155.8371 0 -1086.5977895 8.185E-9 1.151E-5 21.3522562,-9.0115579,-12.3406983,-23.0833462,-3.925356,0.1253818 C01 [X(C19H25N5O1)] 0.7362864 0.0482394 -0.3464387 @ 0.000043403 -0.000061622 -0.000008421 -0.000000612 -0.000006263 0.000012088 -0.000001595 0.000002122 -0.000003510 -0.000001723 -0.000002020 0.000001148 -0.000002911 0.000002176 -0.000004070 -0.000002402 0.000012502 -0.000007497 0.000011034 0.000008049 -0.000003139 -0.000010582 -0.000017658 -0.000008503 -0.000002559 0.000019004 -0.000017058 0.000010152 0.000020209 -0.000014726 -0.000003506 0.000002105 -0.000000533 0.000011295 0.000019227 -0.000000254 -0.000021806 -0.000010071 0.000026071 -0.000001905 -0.000000571 -0.000002179 0.000004268 -0.000013440 0.000010261 0.000006291 0.000008944 -0.000000655 0.000006416 0.000003180 0.000005151 -0.000032246 0.000014623 0.000005773 -0.000002520 -0.000002940 -0.000005604 0.000003221 0.000000560 -0.000005543 -0.000007316 0.000002042 0.000002409 0.000008673 -0.000008707 -0.000009594 0.000009055 -0.000008343 -0.000001637 0.000012220 -0.000000832 -0.000019901 -0.000000551 -0.000019660 0.000032009 0.000001853 0.000001786 0.000000469 -0.000003232 -0.000002720 0.000000104 -0.000000296 -0.000006977 0.000002424 -0.000002003 0.000000272 0.000001482 0.000000281 -0.000002198 -0.000001497 0.000001907 -0.000002759 0.000004660 0.000003172 -0.000000771 0.000000561 0.000000356 -0.000000482 -0.000002628 -0.000000836 0.000000680 0.000002438 0.000001157 -0.000000899 -0.000002096 0.000001101 0.000000090 0.000000248 -0.000001595 0.000001061 0.000001217 -0.000002862 0.000000818 -0.000000191 -0.000000067 -0.000001197 -0.000000151 0.000001020 0.000002561 -0.000000348 -0.000001526 -0.000003162 0.000003084 0.000001839 -0.000000257 0.000004537 0.000000385 -0.000002674 -0.000000381 -0.000003297 0.000002340 -0.000000110 0.000000775 0.000000622 -0.000000456 -0.000008010 0.000000041 0.000006057 0.000003443 -0.000004894 -0.000000379 0.000001509 -0.000010022 0.000001764 0.000001015 0.000004533 -0.000013459 -0.000029880 0.000061592 0.000010563 314.23619999999977 AuxInfo=1/0/N:20,21,22,24,10,11,19,23,17,7,25,12,13,8,16,18,9,14,15,5,6,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:50ONNNN2N2CC3C3CCC3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;;s2;s2;s9;s3s12;s3s5s9;s4s6s9;s4;s8s16;s1s8;s16;s10;s11;s12;s18s19;s13;s5s6;s7;s7;s10;s10;s11;s11;s17;s3;s4;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290206 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H25N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.23619999999977 0 1 AuxInfo=1/0/N:20,21,22,24,10,11,19,23,17,7,25,12,13,8,16,18,9,14,15,5,6,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:50ONNNN2N2CC3C3CCC3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;;s2;s2;s9;s3s12;s3s5s9;s4s6s9;s4;s8s16;s1s8;s16;s10;s11;s12;s18s19;s13;s5s6;s7;s7;s10;s10;s11;s11;s17;s3;s4;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9818.inp" -scrdir="/scratch/" chk=000290206-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 000290206 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 16 14 14 14 14 14 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 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000059 0.079586 0.024404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.030145e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2094.9354145894 300 700 300 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 50 50 50 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 0 0 314.23619999999977 AuxInfo=1/0/N:20,21,22,24,10,11,19,23,17,7,25,12,13,8,16,18,9,14,15,5,6,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:50ONNNN2N2CC3C3CCC3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;;s2;s2;s9;s3s12;s3s5s9;s4s6s9;s4;s8s16;s1s8;s16;s10;s11;s12;s18s19;s13;s5s6;s7;s7;s10;s10;s11;s11;s17;s3;s4;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.572480 0.000000 10.295718 10.315220 0.000000 5.664014 6.218068 4.718740 0.000000 9.139400 8.642716 2.451087 4.248701 0.000000 6.689785 6.302116 4.097553 2.392937 2.451463 0.000000 2.888453 1.509862 9.022960 5.061523 7.325272 4.980793 0.000000 2.454014 2.509822 8.127892 3.787879 6.756055 4.307949 1.523365 0.000000 8.054386 8.262234 2.271117 2.447626 2.501473 2.432548 7.001437 5.968687 0.000000 3.312276 1.503034 10.277002 6.354436 8.626540 6.383103 2.484311 3.103310 8.287647 0.000000 3.663206 1.497299 11.439419 7.522284 9.602215 7.357269 2.493867 3.816491 9.464710 2.497558 0.000000 8.841894 9.363612 2.286490 3.213368 3.658630 3.863149 8.156366 6.979791 1.454398 9.375629 10.632278 0.000000 10.170644 10.531784 1.410180 4.509218 3.608591 4.630646 9.286369 8.205070 2.291652 10.506935 11.753240 1.404134 0.000000 9.104909 8.984687 1.386073 3.704466 1.367310 2.724512 7.681096 6.857651 1.430747 8.972224 10.078866 2.327808 2.286835 0.000000 6.709633 6.828572 3.594671 1.385821 2.863008 1.373767 5.563105 4.549096 1.439368 6.906066 8.028504 2.697079 3.725280 2.419591 0.000000 4.241504 4.920295 6.090283 1.425426 5.291658 3.024038 3.852871 2.455075 3.828964 5.159128 6.258081 4.630285 5.934577 4.980844 2.562821 0.000000 3.737624 3.758469 6.718049 2.514619 5.402882 2.952709 2.548307 1.410210 4.572134 4.092365 5.013882 5.639894 6.826495 5.450003 3.144809 1.419079 0.000000 1.391397 2.901680 8.912181 4.273245 7.831149 5.393504 2.546121 1.430583 6.665965 3.490300 4.227374 7.457270 8.780924 7.737460 5.332443 2.850256 2.464031 0.000000 3.714905 5.118907 7.100459 2.426600 6.602488 4.424792 4.341941 2.821236 4.839776 5.395823 6.503003 5.321407 6.707405 6.130919 3.773777 1.423477 2.448317 2.446183 0.000000 3.616467 2.533982 11.522778 7.457990 10.003039 7.755053 3.830476 4.266462 9.492558 1.539005 3.183347 10.473804 11.651494 10.262594 8.145171 6.218864 5.346384 4.193441 6.168130 0.000000 3.754140 2.533195 12.097591 8.052749 10.341441 8.066377 3.189240 4.348804 10.079107 3.838087 1.540160 11.187961 12.346346 10.757333 8.650771 6.748517 5.606588 4.514039 6.838444 4.333861 0.000000 8.554126 9.477552 3.751685 3.329032 5.083845 4.783813 8.375783 7.033252 2.657408 9.515740 10.820601 1.510689 2.598795 3.799170 3.439325 4.579143 5.834829 7.218320 4.859488 10.464062 11.286036 0.000000 2.430878 4.294336 8.445566 3.731003 7.750136 5.426736 3.842426 2.455008 6.175574 4.690665 5.641064 6.722900 8.104006 7.410261 5.005661 2.461918 2.833141 1.415770 1.405883 5.257245 5.865394 6.244507 0.000000 11.480537 11.970598 2.524537 5.859208 4.946485 6.132646 10.743590 9.613431 3.775835 11.927715 13.215942 2.646534 1.502029 3.702609 5.195926 7.276744 8.255282 10.098839 7.907960 13.022801 13.786001 3.284250 9.313755 0.000000 7.964699 7.323150 3.596203 3.632423 1.359865 1.369663 6.003924 5.539017 2.741268 7.348310 8.250323 4.154731 4.512458 2.264727 2.358194 4.391447 4.244218 6.705473 5.784443 8.762999 9.006597 5.377976 6.794161 5.961678 0.000000 3.179610 2.113146 9.392330 5.506002 7.681377 5.395369 1.106995 2.157239 7.403221 3.407266 2.556762 8.551418 9.666881 8.058378 5.988546 4.330181 3.096193 2.985847 4.774937 4.630659 2.727088 8.770264 4.242567 11.116531 6.371257 0.000000 3.939909 2.171410 8.601506 5.089055 6.707488 4.506110 1.111545 2.182264 6.730987 2.686716 2.896464 7.997975 9.018500 7.227989 5.321165 4.090487 2.678526 3.453939 4.873259 4.199246 3.835430 8.408338 4.627533 10.505724 5.355310 1.786775 0.000000 4.357288 2.153303 10.348425 6.797694 8.521882 6.437835 2.892781 3.765413 8.500646 1.113641 2.669571 9.682196 10.717688 9.021278 7.145327 5.730619 4.549965 4.428310 6.181660 2.196819 4.183226 9.979950 5.629669 12.163340 7.232534 3.768397 2.673480 0.000000 3.246130 2.108225 9.364537 5.431703 7.847516 5.601470 2.518619 2.609310 7.358717 1.104837 3.406556 8.397097 9.537677 8.096137 6.012285 4.296457 3.367512 3.037598 4.566669 2.168295 4.630733 8.513274 4.037757 10.935214 6.624185 3.590199 2.669189 1.785113 0.000000 4.545438 2.149113 11.201676 7.626114 9.207025 7.106735 2.650389 4.144147 9.356810 2.917042 1.114480 10.613259 11.644891 9.821185 7.943686 6.481083 5.128610 4.863894 6.948928 3.860292 2.193178 10.954804 6.267132 13.132227 7.847308 2.660937 2.630887 2.677462 3.758538 0.000000 4.128997 2.110330 12.249626 8.308642 10.417156 8.186600 3.409550 4.611958 10.272842 2.548649 1.104010 11.422754 12.552075 10.894444 8.842393 7.028629 5.831712 4.867433 7.188406 2.728261 2.166681 11.578037 6.246386 14.007252 9.070476 3.627219 3.748585 2.645525 3.618346 1.782493 0.000000 4.636686 4.116838 6.245116 2.747260 4.623980 2.215870 2.780589 2.187899 4.279909 4.381478 5.207875 5.534846 6.571296 4.901664 2.859216 2.162391 1.092822 3.463481 3.430356 5.784715 5.905165 6.009372 3.925722 8.051939 3.365029 3.284271 2.470729 4.578066 3.720722 5.085472 6.056096 0.000000 11.211341 11.100441 1.018811 5.691254 2.768718 4.821108 9.796773 8.986831 3.251269 11.041361 12.173081 3.269898 2.173729 2.130685 4.503087 7.037880 7.578206 9.835457 8.090831 12.316045 12.856477 4.692462 9.422075 2.807928 4.078604 10.151896 9.301604 11.038514 10.152724 11.867147 12.982716 7.020501 0.000000 6.103199 6.971873 4.722278 1.021002 4.773008 3.276307 5.893928 4.518707 2.550389 7.091045 8.318441 2.816980 4.209367 3.960114 2.034051 2.063767 3.376698 4.740520 2.505944 8.076175 8.787084 2.519798 3.910008 5.408924 4.391644 6.320001 6.019203 7.614620 6.135407 8.502756 9.077754 3.743649 5.735396 0.000000 4.594461 6.185060 6.979268 2.632195 6.868469 4.932599 5.440213 3.919930 4.799298 6.404830 7.574780 4.973432 6.377266 6.187846 4.009793 2.188404 3.446013 3.436570 1.098714 7.077175 7.866360 4.230316 2.166127 7.435335 6.237938 5.844595 5.955048 7.204388 5.536365 8.043994 8.234458 4.337913 7.993818 2.259656 0.000000 2.966432 2.785276 11.594927 7.293769 10.251427 7.925382 4.018078 4.155935 9.476388 2.184136 3.610533 10.347963 11.594300 10.375677 8.144490 5.995101 5.306936 3.716595 5.698979 1.104128 4.460519 10.183220 4.643244 12.922307 9.043966 4.751599 4.617972 3.112232 2.513068 4.473098 3.278075 5.933365 12.443461 7.804510 6.534713 0.000000 4.170662 2.855255 12.455668 8.406399 10.832400 8.591160 4.310867 5.007481 10.438249 2.211599 2.956276 11.462671 12.632103 11.166023 9.063703 7.136833 6.173474 4.949419 7.093599 1.105152 4.020026 11.479795 6.105509 14.024888 9.554933 4.937092 4.673023 2.576876 3.108214 3.652044 2.164581 6.558010 13.229959 9.056018 8.028424 1.791619 0.000000 4.495319 3.479825 11.606318 7.746068 10.132046 8.000405 4.621446 4.931778 9.655123 2.177624 4.154634 10.607333 11.740695 10.385942 8.374997 6.615821 5.829347 4.907269 6.600867 1.105149 5.397467 10.616191 5.817354 13.080632 8.947785 5.525782 4.821685 2.525667 2.494014 4.680938 3.642641 6.207947 12.374690 8.336194 7.442768 1.790046 1.781717 0.000000 3.271026 2.789340 12.485942 8.205233 10.881453 8.524400 3.626525 4.491429 10.379286 4.025228 2.189051 11.391464 12.617046 11.177832 8.957419 6.833668 5.847165 4.299604 6.692551 4.211827 1.103943 11.343970 5.560793 14.020058 9.569577 3.265663 4.466357 4.600162 4.766745 3.112854 2.522739 6.326923 13.297145 8.844105 7.657413 4.085153 3.902649 5.311599 0.000000 3.798719 2.850644 11.494451 7.545939 9.764840 7.529037 2.956257 4.040943 9.507851 4.308704 2.209580 10.612718 11.748714 10.169786 8.106018 6.300633 5.179791 4.319711 6.461677 5.055119 1.104322 10.738166 5.606993 13.179214 8.455013 2.156393 3.616779 4.661016 4.918002 2.569812 3.104419 5.440529 12.245383 8.283972 7.478014 5.125127 4.915495 6.110557 1.784822 0.000000 4.825427 3.478805 12.996328 9.080153 11.147503 8.946706 4.154537 5.407058 11.034623 4.636662 2.180489 12.181678 13.306322 11.643054 9.611379 7.804122 6.620671 5.619223 7.935049 5.021247 1.105233 12.329364 6.968214 14.758165 9.804374 3.644384 4.643175 4.807087 5.529697 2.522294 2.491170 6.830051 13.719737 9.839761 8.964544 5.247930 4.500775 6.040180 1.792131 1.781935 0.000000 9.546497 10.555701 4.098968 4.430489 5.825031 5.811117 9.469501 8.111175 3.547480 10.577315 11.907826 2.172137 2.743560 4.477666 4.493490 5.656312 6.932008 8.233928 5.833572 11.484484 12.354108 1.103360 7.191001 2.878103 6.287647 9.853629 9.511557 11.051792 9.562694 12.055077 12.657531 7.110522 4.916091 3.592568 5.100418 11.172902 12.512186 11.608600 12.385060 11.799193 13.401775 0.000000 8.070111 9.159368 4.368559 3.149115 5.446362 4.845909 8.029043 6.664957 3.016074 9.360065 10.465500 2.182919 3.328502 4.251693 3.506460 4.252287 5.545411 6.761864 4.398477 10.313566 10.790458 1.108458 5.745720 4.040829 5.582108 8.310472 8.167953 9.893728 8.413763 10.644771 11.269033 5.820538 5.321915 2.286305 3.730051 9.970801 11.290675 10.575083 10.810716 10.184503 11.831267 1.772199 0.000000 8.069534 9.050005 4.367549 3.164362 5.452940 4.859226 8.076043 6.684019 3.023688 8.961365 10.454127 2.183663 3.323933 4.256148 3.519635 4.266685 5.565272 6.768671 4.404015 9.802523 10.997440 1.108531 5.746616 4.031422 5.592575 8.581352 8.144812 9.463027 7.920279 10.651500 11.133709 5.846296 5.319797 2.297757 3.728395 9.492017 10.850132 9.883947 10.999891 10.545590 12.063749 1.772244 1.793985 0.000000 2.646615 4.925984 9.271048 4.608837 8.741378 6.466825 4.707740 3.440714 7.017343 5.308600 6.206034 7.407107 8.807572 8.313008 5.942525 3.459038 3.927133 2.164636 2.183054 5.602648 6.297654 6.738849 1.094109 9.925449 7.836387 5.044991 5.578370 6.330197 4.733633 6.956915 6.710462 5.019782 10.266725 4.604864 2.508700 4.810620 6.405662 6.156341 5.811379 6.112385 7.379447 7.594051 6.195728 6.188638 0.000000 12.108694 12.492374 2.861445 6.502218 5.245868 6.622390 11.311722 10.211379 4.361893 12.330392 13.750676 3.360796 2.172029 4.111066 5.774258 7.913265 8.846233 10.730470 8.576263 13.398811 14.417017 4.036483 9.973538 1.107378 6.338428 11.759324 11.009973 12.510662 11.317198 13.639671 14.495574 8.596855 2.901928 6.094047 8.123495 13.343475 14.416131 13.370801 14.669871 13.861273 15.385500 3.616422 4.928487 4.581143 10.595210 0.000000 12.123073 12.584585 2.856142 6.504997 5.240339 6.620334 11.290880 10.211609 4.361600 12.634502 13.772452 3.363070 2.171596 4.107216 5.774327 7.917161 8.845481 10.739622 8.585909 13.788627 14.274109 4.041679 9.986330 1.107331 6.334124 11.576642 11.038669 12.850111 11.678682 13.646931 14.612658 8.590079 2.893375 6.099766 8.136376 13.700326 14.762516 13.899969 14.543356 13.603185 15.218322 3.618373 4.599104 4.925009 10.612958 1.785805 0.000000 11.406699 12.125792 3.439344 5.928602 5.761511 6.609958 10.947772 9.716175 4.180342 12.096372 13.422265 2.817864 2.155439 4.440206 5.511551 7.301089 8.414298 10.048690 7.740406 13.109884 13.941626 2.902899 9.134994 1.101748 6.641175 11.322921 10.814652 12.424601 11.082013 13.427952 14.198766 8.352264 3.865724 5.308218 7.131552 12.919072 14.132830 13.175850 14.091019 13.346232 14.947753 2.173900 3.634746 3.625962 9.640128 1.780160 1.780072 0.000000 8.155959 7.175992 4.515039 4.482963 2.090599 2.091921 5.887416 5.703168 3.835152 7.201684 7.946322 5.246856 5.541811 3.261133 3.326295 5.006593 4.557530 6.994458 6.428872 8.667048 8.749641 6.465969 7.289387 6.958616 1.094266 6.220548 5.088566 6.936096 6.599908 7.411459 8.752520 3.535307 4.844770 5.331089 7.009407 9.066855 9.372293 8.858547 9.417239 8.221317 9.458670 7.381862 6.639309 6.650539 8.365552 7.283446 7.278090 7.686581 0.000000 1.067138 1.572195 10.514875 6.039912 9.135505 6.697158 2.269652 2.414817 8.328410 2.482646 2.620109 9.250574 10.526402 9.256582 6.927396 4.628244 3.813952 1.955669 4.392944 2.906457 2.918311 9.118030 3.262811 11.895728 7.886459 2.627878 3.285071 3.469839 2.705204 3.527631 3.081985 4.528891 11.383814 6.616062 5.369096 2.513103 3.343030 3.894937 2.594552 3.130488 3.983133 10.150784 8.692695 8.649030 3.649475 12.485187 12.529156 11.910728 7.936894 0.000000 C19H25N5O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:20,21,22,24,10,11,19,23,17,7,25,12,13,8,16,18,9,14,15,5,6,3,4,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:50ONNNN2N2CC3C3CCC3C3C3C3C3C3C3C3CCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;;s2;s2;s9;s3s12;s3s5s9;s4s6s9;s4;s8s16;s1s8;s16;s10;s11;s12;s18s19;s13;s5s6;s7;s7;s10;s10;s11;s11;s17;s3;s4;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5255326 0.0839124 0.0768533 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= 102075 LenC2= 15812 LenP2D= 48391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.78D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1086.17626080821 -1086.27953517404 -0.103274365832 -1086.53130600100 -0.251770826958 -1086.52673683411 0.004569166890 -1086.59300023612 -0.066263402007 -1086.59720014366 -0.004199907542 -1086.59789198753 -0.000691843863 -1086.59804084100 -0.000148853473 -1086.59805480126 -0.000013960261 -1086.59781261474 0.000242186524 -1086.59782190088 -0.000009286140 -1086.59781955205 0.000002348821 -1086.59782243022 -0.000002878170 -1086.59782249896 -0.000000068738 -1086.59782249979 -0.000000000832 -1086.59782249994 -0.000000000145 -1086.59782250005 -0.000000000109 -1086.59782250000 0.000000000046 -1086.59782250 18 1.081249251055e+03 -6.718656091856e+03 2.455873603711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.06D+03 2.43D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 3.07D+02 4.00D+00. 150 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 8.54D-01 1.10D-01. 150 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 4.79D-04 1.76D-03. 92 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 7.56D-08 2.11D-05. 13 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 8.12D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.61D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.967 -10.687 257.883 10.080 1.413 145.270 735.088 -61.902 543.165 27.076 0.513 225.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7164.700S 2018-04-12T15:21:24.000+02:00 -18.73439 -14.04245 -14.03266 -14.02063 -13.98746 -13.98176 -9.98140 -9.96081 -9.94595 -9.94586 -9.93989 -9.93606 -9.93369 -9.93207 -9.92843 -9.91239 -9.91166 -9.90817 -9.90740 -9.90011 -9.89803 -9.89243 -9.88894 -9.88780 -9.88494 -0.92081 -0.91780 -0.88940 -0.85865 -0.85272 -0.79094 -0.75678 -0.73421 -0.70852 -0.69883 -0.69672 -0.66609 -0.65955 -0.65303 -0.62679 -0.60832 -0.58128 -0.57230 -0.57013 -0.54025 -0.53403 -0.52772 -0.51276 -0.50332 -0.47537 -0.45787 -0.44743 -0.44016 -0.43498 -0.43250 -0.41523 -0.40971 -0.40144 -0.40023 -0.39235 -0.38826 -0.38078 -0.37584 -0.37396 -0.37193 -0.36537 -0.36027 -0.35754 -0.35383 -0.34874 -0.34652 -0.33893 -0.33746 -0.33575 -0.32660 -0.32308 -0.32098 -0.30902 -0.30557 -0.30307 -0.29607 -0.27852 -0.26830 -0.22962 -0.22566 -0.22154 -0.21121 -0.19512 -0.19114 -0.18512 -0.15058 -0.04931 -0.02936 -0.02278 0.00784 0.02004 0.04425 0.05885 0.07077 0.07999 0.08304 0.08578 0.09568 0.10394 0.10666 0.10728 0.10911 0.11145 0.11833 0.12425 0.12703 0.13347 0.13754 0.13982 0.14817 0.14957 0.15131 0.15371 0.15412 0.15916 0.16189 0.16821 0.17183 0.17349 0.17581 0.18038 0.18356 0.18894 0.19898 0.19979 0.20074 0.20351 0.21279 0.21376 0.22531 0.22910 0.23134 0.23869 0.24516 0.25253 0.25609 0.25948 0.26158 0.26671 0.27156 0.27505 0.27896 0.29171 0.29500 0.29672 0.29705 0.29773 0.30128 0.30361 0.30801 0.32016 0.32199 0.32847 0.33063 0.33892 0.33994 0.34482 0.34692 0.35572 0.36022 0.36500 0.36944 0.37488 0.37949 0.38357 0.39152 0.39269 0.40269 0.40600 0.40748 0.41424 0.41980 0.42659 0.43092 0.43458 0.43888 0.44414 0.45153 0.45255 0.45763 0.47301 0.47402 0.49028 0.49758 0.50929 0.52247 0.53075 0.53499 0.55360 0.55672 0.56028 0.56499 0.56903 0.57090 0.59438 0.60844 0.61514 0.62132 0.64113 0.64967 0.65649 0.66251 0.66937 0.71631 0.72192 0.73441 0.73902 0.74710 0.76183 0.77655 0.78588 0.80192 0.82030 0.83098 0.83608 0.85104 0.87310 0.87882 0.88480 0.89541 0.89736 0.91871 0.93048 0.93957 0.95523 0.95773 0.96987 0.97586 0.98078 0.99355 1.02255 1.02699 1.03093 1.03218 1.04434 1.04698 1.05978 1.07491 1.07864 1.08789 1.09073 1.09507 1.11041 1.11469 1.11774 1.12377 1.15797 1.17914 1.18279 1.19140 1.20037 1.20476 1.21027 1.22447 1.23565 1.25527 1.27411 1.30494 1.31968 1.35525 1.38882 1.40296 1.41390 1.42664 1.46090 1.47741 1.51303 1.54011 1.58677 1.82447 22.32751 22.38006 22.50169 22.50450 22.52498 22.54943 22.57152 22.59727 22.60697 22.61058 22.62484 22.63339 22.63851 22.65415 22.67812 22.71473 22.74784 22.78491 22.81737 31.48409 31.52113 31.53505 31.55609 31.58309 41.61210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N N N 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 -0.435399 -0.259960 -0.399336 -0.471647 -0.038325 -0.112234 -0.506625 0.377518 -0.029440 -0.309329 -0.306088 0.179628 0.210673 0.024742 0.111680 0.471347 -0.564796 0.081416 -0.485579 -0.682099 -0.674364 -0.832517 -0.336640 -0.790919 -0.386396 0.237204 0.232358 0.206563 0.246099 0.205384 0.212157 0.325201 0.319003 0.333921 0.213922 0.245906 0.205799 0.220064 0.234916 0.219209 0.217084 0.229116 0.230651 0.230376 0.242618 0.239681 0.239561 0.238129 0.237671 0.402098 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 O N N N N N C C C C C C C C C C C C C C C C C C C -0.033301 -0.259960 -0.080333 -0.137727 -0.038325 -0.112234 -0.037063 0.377518 -0.029440 0.143332 0.111452 0.179628 0.210673 0.024742 0.111680 0.471347 -0.239596 0.081416 -0.271658 -0.010330 -0.003155 -0.142374 -0.094022 -0.073548 -0.148725 0.00000 7.04709255e-01 3.87033633e-02 4.08111159e-01 4.32966938e+02 -1.06870112e+01 2.57883321e+02 1.00797176e+01 1.41290148e+00 1.45269908e+02 -5.8509 -5.2350 0.0003 0.0005 0.0008 3.6559 17.0206 24.5980 45.3531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8743 24.4817 45.3172 49.3840 64.3593 74.0421 83.3922 85.6117 99.3243 121.1105 130.6325 138.1016 165.9146 183.6708 196.2713 201.1159 238.9771 240.8873 252.1128 269.7545 284.2289 284.8058 291.3480 299.5948 333.4663 340.1815 372.9386 388.1608 436.8884 447.2201 464.9464 481.0185 488.8619 507.5078 548.2359 561.6854 571.2702 580.3847 587.6946 602.9927 636.7473 641.1643 657.5111 660.8200 730.4799 733.5511 749.5518 753.9314 782.3514 787.3033 795.2670 812.2218 814.9629 828.0104 869.7465 904.0934 918.0875 928.1477 932.1069 942.9422 972.5713 981.0958 999.3594 1028.1152 1035.9551 1046.2007 1049.3359 1064.8116 1070.6131 1074.4860 1110.0018 1117.7708 1137.4117 1152.3101 1162.1296 1180.1371 1193.6546 1196.3118 1211.8607 1230.6820 1249.9437 1258.9519 1275.4750 1284.3091 1291.2961 1313.3906 1337.9923 1345.5940 1354.5608 1361.7118 1363.2007 1368.5142 1394.7096 1396.7398 1398.0176 1399.2545 1410.5927 1433.2249 1441.1114 1451.2731 1457.5106 1466.8378 1467.4346 1472.2236 1472.5839 1475.0855 1477.9537 1481.0521 1482.1640 1483.4194 1486.4867 1488.2168 1498.3438 1528.4638 1536.6145 1586.1831 1604.5934 1614.3809 1631.5068 2343.6731 2918.9129 2931.1360 2946.4216 2955.1497 2969.2941 2986.9436 2989.6616 3018.9862 3023.0383 3037.9252 3041.5443 3049.2118 3076.4406 3080.2090 3084.9937 3093.3885 3093.9815 3098.2402 3102.3816 3155.7415 3159.2127 3165.5049 3549.2325 3597.4605 4.5774 3.6521 3.8796 3.9314 3.5349 2.0659 1.2925 1.9427 3.4150 3.4600 3.7735 2.3126 3.2868 1.0673 1.3962 2.6501 4.1138 3.3132 2.3037 3.3722 2.5791 4.9501 2.0114 2.9940 3.5212 4.2687 4.8848 3.1990 3.4136 3.5695 3.3444 5.8869 3.3393 4.9700 3.1630 3.9320 2.6678 6.5658 1.1536 1.5070 5.4351 4.5191 5.7097 6.0753 3.5209 6.4793 4.0372 2.9891 3.6510 9.6651 1.1709 1.3754 1.5651 3.4113 5.9889 1.9447 1.4241 3.4596 1.3968 1.3840 1.4846 2.3230 1.9231 2.2578 1.3992 1.5033 2.5100 3.8856 2.5001 1.5935 1.9623 2.0422 3.5023 1.6859 1.6984 1.4692 1.8430 3.5069 1.6421 1.8400 1.6221 2.3345 1.6287 1.2699 1.1942 4.8949 3.7860 1.7097 2.0761 1.3028 2.3862 2.0168 1.6612 1.2262 1.2249 1.5785 1.2756 3.7725 4.5200 1.1964 2.4906 1.0791 1.0450 1.1370 1.1548 1.0909 1.2362 1.0455 1.2660 1.1544 1.3409 1.0845 2.4077 2.4685 5.7594 2.5115 4.4328 3.0261 5.3654 1.0715 1.0707 1.0689 1.0646 1.0396 1.0394 1.0362 1.0363 1.0959 1.0988 1.0982 1.0927 1.0908 1.0936 1.0984 1.0983 1.1007 1.1008 1.0947 1.0897 1.0917 1.0929 1.0942 1.0752 1.0807 0.0008 0.0013 0.0047 0.0056 0.0086 0.0067 0.0053 0.0084 0.0198 0.0299 0.0379 0.0260 0.0533 0.0212 0.0317 0.0632 0.1384 0.1133 0.0863 0.1446 0.1228 0.2366 0.1006 0.1583 0.2307 0.2910 0.4003 0.2840 0.3839 0.4206 0.4260 0.8025 0.4702 0.7542 0.5601 0.7309 0.5130 1.3031 0.2348 0.3228 1.2983 1.0946 1.4543 1.5631 1.1069 2.0542 1.3364 1.0011 1.3166 3.5297 0.4363 0.5346 0.6124 1.3780 2.6692 0.9365 0.7072 1.7559 0.7150 0.7250 0.8274 1.3174 1.1316 1.4061 0.8847 0.9694 1.6284 2.5957 1.6884 1.0839 1.4245 1.5033 2.6696 1.3189 1.3515 1.2055 1.5472 2.9570 1.4209 1.6420 1.4931 2.1801 1.5611 1.2341 1.1732 4.9749 3.9934 1.8239 2.2444 1.4233 2.6126 2.2255 1.9039 1.4094 1.4105 1.8210 1.4954 4.5657 5.5307 1.4846 3.1173 1.3680 1.3258 1.4520 1.4754 1.3985 1.5909 1.3512 1.6386 1.4967 1.7458 1.4152 3.1847 3.3977 8.0124 3.7229 6.7244 4.6466 8.4146 3.4675 5.3750 5.4109 5.4452 5.3493 5.3991 5.4467 5.4571 5.8850 5.9166 5.9713 5.9559 5.9754 6.0981 6.1401 6.1585 6.2058 6.2086 6.1912 6.1797 6.4054 6.4270 6.4602 7.9801 8.2404 2.5456 0.4535 2.0618 0.1964 0.6800 0.5768 0.4727 0.4248 1.3311 2.4082 0.4631 0.9702 1.5257 1.7846 0.3988 1.1707 1.5148 4.1323 1.6831 2.8904 0.0174 0.1850 1.8389 0.9702 5.9794 1.2751 1.9247 21.6737 3.8819 2.0079 7.4774 9.1573 18.7795 13.8716 1.1922 5.1626 19.8570 20.8097 123.7114 19.3964 12.2379 0.6532 4.0042 7.3252 6.6116 1.2605 9.4935 17.7654 35.7779 6.9688 7.2153 9.0264 49.5360 0.8217 27.8888 17.7127 13.0670 1.1957 0.7278 12.8507 0.2167 5.7143 27.8205 13.2351 4.2222 0.1938 44.0021 24.3888 23.9817 15.0996 16.7672 18.7215 2.5764 4.1120 14.5594 36.6090 51.4019 16.7903 32.7421 15.2009 64.6329 110.9178 27.9301 9.0416 17.9730 56.5073 4.2041 19.6029 42.6794 3.6722 24.6089 40.8542 15.1324 39.8565 20.1882 21.0606 29.8543 57.5001 26.3768 4.4522 63.7594 12.7701 8.9376 112.8273 11.5072 15.4206 70.6265 17.4222 40.3161 18.1282 293.3848 11.8182 179.3442 211.3553 187.9500 557.8631 19.0503 100.8520 58.5500 1641.5396 29.7407 46.0352 50.7902 35.9971 76.4237 28.8399 19.5585 17.1467 20.9923 20.9155 4.4092 11.6667 33.1586 34.4123 69.1843 31.8414 29.7624 15.0853 22.0483 22.7644 11.8242 14.8254 23.8714 74.1255 8 7 7 7 7 7 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 0.01 0.01 0.04 -0.02 0.00 -0.05 0.01 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.16 0.01 0.01 0.00 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