Gaussian 09 GINC-KIMIK2073 CBGUSER 000193988 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,10,12,11,13,15,16,14,7,8,9,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,24.1/rA:48O1NNCCCC3C3C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4s5;s4;s5;s1s2;s7;s8;s7;s8;s3s9;s3;s3;s15;s16s17;s10;s11;s12;s13;s19s21;s20s22;s4;s5;s6;s2;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7987.inp" -scrdir="/scratch/" chk=000193988.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 000193988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 6 9 28 14 15 16 5 6 7 25 6 8 26 27 10 12 11 13 14 19 29 20 30 21 31 22 32 33 34 17 35 36 18 37 38 18 39 40 41 42 23 43 24 44 23 45 24 46 47 48 1.2207 1.4528 1.3953 1.02 1.4946 1.5035 1.5026 1.5368 1.5307 1.4864 1.102 1.5277 1.4873 1.1014 1.1088 1.4024 1.4057 1.403 1.4034 1.5289 1.3979 1.09 1.3972 1.0882 1.3964 1.0877 1.3972 1.0891 1.1141 1.1146 1.5438 1.1111 1.1057 1.5442 1.1041 1.1118 1.5397 1.102 1.1031 1.1027 1.102 1.3978 1.089 1.3986 1.0885 1.3991 1.0885 1.3986 1.0887 1.0875 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 14 14 15 5 5 6 6 7 4 4 6 6 8 2 2 2 4 5 4 4 10 5 5 11 1 1 2 7 7 19 8 8 20 7 7 21 8 8 22 3 3 3 9 9 33 3 3 3 17 17 35 3 3 3 18 18 37 15 15 15 18 18 39 16 16 16 17 17 41 10 10 23 11 11 24 12 12 23 13 13 24 19 19 21 20 20 22 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 28 28 15 16 16 7 25 7 25 25 8 26 8 26 26 4 5 27 27 27 10 12 12 11 13 13 2 14 14 19 29 29 20 30 30 21 31 31 22 32 32 9 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 23 43 43 24 44 44 23 45 45 24 46 46 21 47 47 22 48 48 120.7237 118.2778 120.2162 111.734 111.6862 105.1058 122.1019 115.9963 121.5524 117.4856 111.2854 122.528 116.3536 119.9908 118.4621 111.1209 119.191 118.8155 112.0173 118.8989 118.7111 121.6118 118.7869 119.5831 120.1194 120.0437 119.8007 121.7649 121.8533 116.2969 120.0319 120.2508 119.7171 119.9523 119.9105 120.1335 120.0828 119.9726 119.9445 119.9403 120.0375 120.0222 110.6083 109.5275 113.996 108.1802 108.0827 106.2105 108.1854 106.3923 112.1689 110.845 112.1997 106.9107 108.2056 112.383 106.1911 112.2618 110.7369 106.9049 105.9412 111.0905 111.059 111.5298 111.01 106.2976 105.894 111.1497 111.0952 110.9688 111.4775 106.3432 120.3076 119.6926 119.9998 120.2312 119.8098 119.9588 120.2228 119.8655 119.9117 120.2351 119.7855 119.9793 119.7696 120.1329 120.0976 119.8399 120.0828 120.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 9 9 9 28 28 28 6 6 28 28 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 7 7 25 25 7 7 25 25 5 5 6 6 25 25 8 8 26 26 4 4 6 6 26 26 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 1 1 1 2 2 2 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 10 10 43 43 11 11 44 44 12 12 45 45 13 13 46 46 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 5 27 4 5 27 1 14 1 14 9 33 34 9 33 34 17 35 36 17 35 36 18 37 38 18 37 38 8 26 8 26 2 27 2 27 10 12 10 12 10 12 2 27 2 27 11 13 11 13 11 13 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 3 33 34 3 33 34 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 18 39 40 18 39 40 18 39 40 17 41 42 17 41 42 17 41 42 16 41 42 16 41 42 16 41 42 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48 -136.565 153.2999 8.8245 33.3264 -36.8087 178.7158 -4.2529 179.0382 -173.9488 9.3423 -75.2558 165.5975 46.7748 167.3287 48.182 -70.6407 -96.0268 144.8261 28.2574 25.2815 -93.8656 149.5656 95.9943 -28.529 -145.0831 -25.3452 -149.8685 93.5774 2.0238 -140.4327 143.5323 1.0757 140.1805 -2.8442 -2.9166 -145.9413 -92.6836 88.8723 -20.9187 160.6372 124.2137 -54.2304 -138.3626 3.7445 3.4607 145.5677 -64.0154 118.1754 -135.4712 46.7196 80.1564 -97.6527 -178.9062 0.9585 -0.4743 179.3905 179.0395 -1.0613 0.5631 -179.5377 -178.0946 2.6065 -0.2801 -179.579 178.0295 -2.0255 0.2133 -179.8416 140.4838 -99.5581 15.0451 -42.8104 77.1477 -168.2492 0.1179 -179.8192 -179.7475 0.3154 0.2098 -179.6303 179.5071 -0.333 -0.2953 179.7163 179.8054 -0.1829 -0.0758 179.8228 179.9791 -0.1222 -15.6026 -136.883 105.0305 100.6887 -20.5917 -138.6782 -139.8683 98.8513 -19.2352 15.7663 -104.8386 136.9565 140.362 19.7571 -98.4478 -100.2349 139.1603 20.9553 -0.0902 120.6322 -121.0331 120.9066 -118.3711 -0.0363 -120.7551 -0.0327 118.302 0.1528 -179.8443 -179.9103 0.0926 -0.0716 -179.9443 179.7683 -0.1044 -0.0637 179.9334 179.9246 -0.0783 0.0045 179.8772 -179.8939 -0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15451 LenP2D= 47651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.43D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00100 0.00310 0.00353 0.00521 0.00587 0.00885 0.01361 0.01650 0.01710 0.01844 0.02054 0.02070 0.02083 0.02085 0.02105 0.02105 0.02109 0.02111 0.02112 0.02115 0.02116 0.02118 0.02122 0.02125 0.02129 0.02144 0.02189 0.02213 0.02341 0.02445 0.03013 0.03219 0.03582 0.03718 0.04261 0.04347 0.04794 0.04991 0.05197 0.05442 0.05581 0.05770 0.06085 0.06330 0.06611 0.06920 0.06999 0.08356 0.08557 0.09063 0.09453 0.09610 0.09941 0.10229 0.11064 0.11605 0.14033 0.14378 0.14828 0.15211 0.15951 0.15982 0.16000 0.16000 0.16001 0.16002 0.16006 0.16015 0.16019 0.16056 0.17798 0.18422 0.19231 0.21049 0.21956 0.22001 0.22004 0.22015 0.22123 0.23316 0.23501 0.23757 0.24289 0.24811 0.25078 0.25824 0.26426 0.27051 0.27596 0.28012 0.28550 0.30131 0.31263 0.31610 0.32155 0.32325 0.32491 0.32684 0.33038 0.33156 0.33267 0.33320 0.33410 0.33437 0.33486 0.33524 0.33640 0.33741 0.34430 0.34824 0.34933 0.34967 0.34983 0.35010 0.35034 0.35055 0.35095 0.35117 0.35156 0.35750 0.38310 0.39875 0.41611 0.41671 0.41906 0.41998 0.44046 0.45309 0.45456 0.45577 0.45886 0.45914 0.46061 0.46508 0.47171 0.48630 0.86274 RFO step: Lambda=-2.51942294D-08. 1 2 3 0.00175524 0.00000257 0.00000000 0.00000168 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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1.87750 2.10382 2.08586 2.09349 2.09645 2.09201 2.09471 2.09602 2.09106 2.09611 2.09871 2.09030 2.09416 2.08210 2.10071 2.10038 2.08901 2.09655 2.09763 2.69798 1.43206 -1.07264 -0.56009 -1.82601 1.95248 -0.04182 3.12337 -3.07668 0.08851 -1.52913 2.68900 0.60206 2.70515 0.64009 -1.44684 -1.54108 2.67287 0.61368 0.62050 -1.44874 2.77526 1.44511 -0.71879 -2.78097 -0.69761 -2.86151 1.35950 0.02790 -2.51860 2.53878 -0.00772 2.35184 -0.14972 -0.14995 -2.65151 -0.77482 2.37128 0.49347 -2.64362 3.00212 -0.13497 -2.36890 0.13039 0.11822 2.61751 -1.01743 2.18529 -2.27933 0.92339 1.51905 -1.56142 -3.13241 0.02265 0.00469 -3.12343 3.13353 -0.00527 -0.00378 3.14060 -3.08307 0.06934 -0.00267 -3.13344 3.08454 -0.03962 0.00271 -3.12146 2.84522 -1.35361 0.64339 -0.31931 1.76504 -2.52114 -0.00241 -3.13869 3.12584 -0.01043 0.00098 -3.13736 3.13167 -0.00667 0.00056 -3.13915 3.13935 -0.00036 -0.00107 -3.13646 3.12270 -0.01268 -0.30696 -2.41210 1.78942 1.74329 -0.36185 -2.44352 -2.42884 1.74920 -0.33246 0.50086 -1.56983 2.62366 2.63062 0.55993 -1.52976 -1.53504 2.67746 0.58776 -0.11345 1.95331 -2.23020 1.97850 -2.23793 -0.13825 -2.21348 -0.14672 1.95296 -0.00091 -3.14095 3.13534 -0.00470 0.00069 -3.14158 3.13902 -0.00325 0.00183 -3.14132 3.14153 -0.00161 -0.00064 -3.14156 3.13473 -0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000007 0.009335 0.001755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005777e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 6 9 28 14 15 16 5 6 7 25 6 8 26 27 10 12 11 13 14 19 29 20 30 21 31 22 32 33 34 17 35 36 18 37 38 18 39 40 41 42 23 43 24 44 23 45 24 46 47 48 1.2707 1.4413 1.3754 1.0319 1.4898 1.5009 1.495 1.5652 1.5354 1.4971 1.0979 1.5282 1.5032 1.0985 1.0979 1.4215 1.4214 1.4176 1.42 1.5433 1.4114 1.0952 1.413 1.0962 1.412 1.0976 1.4128 1.0976 1.1064 1.1112 1.5706 1.1058 1.103 1.5614 1.1029 1.1069 1.5648 1.1039 1.1037 1.1048 1.1038 1.4143 1.0959 1.4146 1.0961 1.4138 1.0961 1.4152 1.0962 1.0957 1.0962 -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 6 6 9 14 14 15 5 5 6 6 7 4 4 6 6 8 2 2 2 4 5 4 4 10 5 5 11 1 1 2 7 7 19 8 8 20 7 7 21 8 8 22 3 3 3 9 9 33 3 3 3 17 17 35 3 3 3 18 18 37 15 15 15 18 18 39 16 16 16 17 17 41 10 10 23 11 11 24 12 12 23 13 13 24 19 19 21 20 20 22 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 28 28 15 16 16 7 25 7 25 25 8 26 8 26 26 4 5 27 27 27 10 12 12 11 13 13 2 14 14 19 29 29 20 30 30 21 31 31 22 32 32 9 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 23 43 43 24 44 44 23 45 45 24 46 46 21 47 47 22 48 48 122.0426 123.3434 114.3122 112.7422 114.3708 103.1392 125.0198 112.328 122.5285 114.3931 113.1951 124.725 112.3969 121.0103 113.9531 114.3436 119.8334 120.6966 114.1014 115.9227 115.0019 123.1741 118.68 118.1455 121.4815 119.1574 119.2696 124.532 122.0281 113.4257 120.7447 120.1305 119.1204 120.4319 119.402 120.1632 121.181 119.2777 119.5411 120.2416 118.7698 120.9809 112.136 108.9419 114.3219 107.0596 107.0623 106.9574 106.6894 108.4498 110.3008 110.0977 113.3033 107.9142 105.9729 110.7795 108.1417 113.878 109.9537 107.9861 104.6872 110.6597 111.3928 111.7975 111.077 107.2916 103.9801 110.292 111.9368 110.6283 112.4525 107.5735 120.5404 119.5109 119.948 120.1182 119.8633 120.0183 120.0926 119.8091 120.0982 120.2467 119.766 119.9863 119.2953 120.36 120.3446 119.6918 120.1238 120.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 9 9 9 28 28 28 6 6 28 28 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 7 7 25 25 7 7 25 25 5 5 6 6 25 25 8 8 26 26 4 4 6 6 26 26 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 1 1 1 2 2 2 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 3 3 3 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 15 15 15 39 39 39 40 40 40 10 10 43 43 11 11 44 44 12 12 45 45 13 13 46 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 5 27 4 5 27 1 14 1 14 9 33 34 9 33 34 17 35 36 17 35 36 18 37 38 18 37 38 8 26 8 26 2 27 2 27 10 12 10 12 10 12 2 27 2 27 11 13 11 13 11 13 19 29 19 29 21 31 21 31 20 30 20 30 22 32 22 32 3 33 34 3 33 34 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 18 39 40 18 39 40 18 39 40 17 41 42 17 41 42 17 41 42 16 41 42 16 41 42 16 41 42 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 154.533 82.0118 -61.506 -32.1383 -104.6595 111.8227 -2.3874 178.9654 -176.2741 5.0787 -87.6825 153.9938 34.4224 154.8993 36.5757 -82.9957 -88.4129 153.0196 35.0405 35.4566 -83.111 158.9099 82.8003 -41.1831 -159.3392 -39.9893 -163.9727 77.8712 1.5878 -144.3136 145.4599 -0.4415 134.7497 -8.5859 -8.5861 -151.9217 -44.3591 135.9003 28.3095 -151.4312 172.0357 -7.7049 -135.727 7.4849 6.7689 149.9808 -58.2501 125.2527 -130.5633 52.9395 87.0755 -89.4216 -179.4726 1.2968 0.2693 -178.9612 179.5355 -0.3066 -0.2183 179.9396 -176.6452 3.9742 -0.1519 -179.5325 176.7279 -2.2749 0.1523 -178.8505 163.0378 -77.5296 36.8837 -18.2768 101.1558 -144.4309 -0.138 -179.8334 179.1002 -0.5952 0.0577 -179.7561 179.4336 -0.3801 0.034 -179.8591 179.8757 -0.0174 -0.0589 -179.7041 178.9216 -0.7236 -17.4185 -138.0214 102.7113 100.0664 -20.5364 -139.8037 -138.9871 100.41 -18.8573 28.8186 -89.8102 150.4574 150.8424 32.2135 -87.5189 -87.8272 153.5439 33.8115 -6.672 111.7259 -127.967 113.1722 -128.4299 -8.1229 -127.0124 -8.6144 111.6926 -0.0521 -179.964 179.642 -0.2699 0.0374 -179.9997 179.8508 -0.1862 0.1035 -179.9846 179.9963 -0.0918 -0.0367 -179.9996 179.6077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,10,12,11,13,15,16,14,7,8,9,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,24.1/rA:48O1NNCCCC3C3C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4s5;s4;s5;s1s2;s7;s8;s7;s8;s3s9;s3;s3;s15;s16s17;s10;s11;s12;s13;s19s21;s20s22;s4;s5;s6;s2;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287053 0.000000 3.543412 2.845987 0.000000 4.133669 2.573468 4.969190 0.000000 4.223670 2.565880 5.255303 1.536841 0.000000 2.789463 1.452753 4.238317 1.530717 1.527689 0.000000 4.885271 3.844908 6.160045 1.486416 2.645615 2.633199 0.000000 5.005747 3.815644 6.608742 2.651790 1.487280 2.610996 3.126807 0.000000 1.220749 1.395337 2.485904 3.746102 3.810576 2.475625 4.792086 4.867074 0.000000 4.595688 4.250332 6.501298 2.522155 3.535163 3.058237 1.402360 3.792591 4.840735 0.000000 6.308757 5.030425 7.758986 3.298508 2.504892 3.774174 3.347316 1.402974 6.161862 4.145994 0.000000 6.274234 5.039436 7.228935 2.489507 3.468434 3.877950 1.405664 3.740297 6.099262 2.426696 3.418370 0.000000 4.830815 4.174139 6.955433 3.706663 2.504308 3.121853 4.150398 1.403404 4.918884 4.440511 2.427950 4.939209 0.000000 2.407809 2.484861 1.494585 4.969289 5.016636 3.845081 6.118242 6.171574 1.528855 6.254113 7.460218 7.351410 6.229213 0.000000 3.890746 3.542264 1.503536 5.185240 5.861335 4.696263 6.113850 7.234202 3.112308 6.299659 8.294844 7.143201 7.683086 2.481661 0.000000 4.830410 4.211524 1.502593 6.351816 6.523439 5.640469 7.596333 7.871303 3.820154 7.994999 9.016699 8.601463 8.180857 2.480178 2.386612 0.000000 4.950868 4.966290 2.468315 6.726642 7.369550 6.178663 7.617893 8.726225 4.310188 7.714970 9.820203 8.640825 9.093307 3.309299 1.543752 2.461202 0.000000 5.458244 5.292737 2.468218 7.344148 7.720439 6.668897 8.435102 9.075196 4.662720 8.669364 10.222759 9.459709 9.369211 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3.167489 2.482272 1.561395 1.564780 0.000000 7.074911 5.828500 8.115338 3.854412 4.677048 4.550759 2.462514 4.546571 6.903429 1.411423 4.352596 2.813797 5.306959 8.190361 8.149209 9.432444 9.692861 10.431829 0.000000 6.320999 6.279271 8.934967 4.720324 3.842181 5.001140 4.666484 2.456687 6.781635 4.309621 1.413031 5.572366 2.827609 8.267724 9.600619 10.180398 11.008383 11.299223 4.964389 0.000000 7.934876 6.115378 8.083801 3.820961 5.091649 5.084138 2.468242 5.464651 7.425553 2.823334 5.158523 1.411959 6.618542 8.475239 8.276055 9.152438 9.822994 10.340771 2.440445 6.095353 0.000000 4.797104 5.589972 8.069922 5.051988 3.822842 4.557609 5.385229 2.456268 5.629966 4.883572 2.824663 6.654976 1.412846 7.117130 8.631618 9.381841 9.874462 10.252114 5.818025 2.446882 7.370782 0.000000 8.081882 6.536313 8.655123 4.353031 5.428244 5.360516 2.856765 5.491845 7.745008 2.453774 5.139425 2.448311 6.449938 8.919267 8.709630 9.855821 10.259575 10.933971 1.414289 5.831193 1.413788 7.012324 0.000000 6.042489 6.499447 9.092560 5.425168 4.342616 5.313029 5.503320 2.840883 6.744125 4.961185 2.450273 6.596122 2.452201 8.247195 9.692481 10.385275 11.013430 11.364542 5.667733 1.414618 7.145199 1.415202 6.738999 0.000000 4.748468 2.722572 4.707996 1.097930 2.227306 2.226062 2.177529 3.561212 4.014669 3.484553 4.117849 2.626849 4.701950 4.913953 5.462238 5.698506 6.947188 7.065541 4.637308 5.522895 4.036063 5.970005 4.865949 6.316366 0.000000 3.542089 2.723361 5.020448 2.228579 1.098476 2.214769 3.555174 2.197142 3.345134 4.340236 3.099907 4.495611 3.086265 4.507434 6.054262 6.046173 7.377914 7.329888 5.682893 4.360624 5.805034 4.349847 6.312369 4.869427 2.400831 0.000000 2.960056 2.138962 4.607593 2.244281 2.226929 1.097924 2.838684 2.786107 2.847776 2.826090 3.938393 4.186191 3.008903 4.256892 4.860128 6.055960 6.318309 6.935635 4.148365 4.947176 5.175488 4.243965 5.166498 5.075532 3.132457 3.110086 0.000000 3.208993 1.031881 2.115841 2.873740 3.289332 2.185650 4.059667 4.669656 2.031039 4.892231 5.796413 4.821813 5.166761 2.462328 2.878559 3.367450 4.329371 4.542368 6.147123 7.078068 6.094202 6.571871 6.671637 7.413121 2.676140 3.324550 2.902718 0.000000 5.045073 4.234229 6.727583 2.807248 3.085640 2.875198 2.186991 2.844363 5.080740 1.095189 3.217519 3.438121 3.328105 6.499278 6.875490 8.140685 8.380516 9.076866 2.167037 3.944990 3.918308 4.034512 3.438245 4.306989 3.868859 4.182173 2.256478 4.831587 0.000000 6.078713 5.275670 7.853131 3.170240 2.761197 4.026477 3.118783 2.176413 6.123940 3.375582 1.096162 3.750858 3.440099 7.484648 8.602003 8.988505 10.080765 10.269454 4.168817 2.180545 4.480837 3.920794 4.668531 3.444292 3.737489 3.208185 4.333857 5.841378 3.505563 0.000000 6.941385 4.877031 6.631343 2.700243 4.075440 4.152482 2.179659 4.938764 6.233476 3.434725 4.899145 1.097554 6.233155 7.095104 7.112346 7.521225 8.618742 8.861408 3.911339 6.155451 2.174030 7.260957 3.439516 7.232030 2.350381 4.454611 4.688632 4.681600 4.349533 4.135586 0.000000 2.615535 3.641748 5.954766 3.972137 2.703779 2.946239 4.752842 2.172833 3.474458 4.568978 3.436595 6.130997 1.097586 4.949350 6.527354 7.272884 7.716233 8.078461 5.821580 3.924989 7.116617 2.190275 6.991422 3.452595 4.797159 3.163899 2.714049 4.668003 3.699424 4.337474 6.587478 0.000000 2.871864 3.009761 2.124573 5.357405 4.935129 4.323946 6.758439 6.043662 2.146557 7.467934 7.333305 7.644138 6.052356 1.106410 3.393500 2.596371 3.907952 3.399236 8.829777 8.424470 8.981612 7.336525 9.517610 8.429598 5.167981 4.469741 4.928560 3.032655 7.122712 7.618039 7.428789 5.237553 0.000000 2.631755 3.277169 2.194987 5.848917 5.515614 4.538029 7.062264 6.462971 2.150076 7.501194 7.849970 8.073953 6.213583 1.111203 2.649187 3.019843 2.987481 3.123440 8.795204 8.840852 9.291109 7.426298 9.619801 8.659327 5.899518 5.377114 4.765377 3.406723 7.016193 8.269378 8.050864 5.240404 1.782156 0.000000 5.089698 3.734643 2.127429 5.515804 6.183150 4.822403 6.266052 7.447781 3.985024 6.882844 8.593625 6.776937 7.738637 3.383229 1.105807 2.766331 2.209820 3.070684 7.856465 9.817137 7.766583 9.077935 8.265503 10.036507 5.294402 6.318975 5.052616 2.999066 6.854647 8.644520 6.640532 7.065368 4.223929 3.712911 0.000000 3.789860 3.177338 2.148943 5.353920 5.659373 4.236548 6.176133 6.705970 2.965982 6.524257 7.985671 7.022912 6.691814 2.584505 1.102990 3.308099 2.248140 3.377745 7.598298 9.065352 8.033493 7.949218 8.296962 9.052821 5.441899 5.890175 4.218311 2.930779 6.215958 8.258470 7.098288 5.875175 3.655755 2.541783 1.785982 0.000000 4.983785 4.275030 2.149708 6.338112 6.368986 5.669254 7.650925 7.705615 3.962992 8.588779 8.871974 8.202795 7.985205 2.655878 3.325365 1.102879 3.418993 2.246868 9.850004 10.108131 9.517318 9.339328 10.276781 10.320449 5.807668 5.853089 6.387625 3.716213 8.482650 8.925998 7.749152 7.273785 2.264129 3.252521 3.807148 4.170038 0.000000 5.730146 4.429646 2.119140 6.225921 6.680025 5.747890 7.313811 8.109843 4.529942 8.279690 9.208213 7.666156 8.541386 3.412253 2.711576 1.106903 2.938985 2.200636 9.395417 10.520815 8.861561 9.942166 9.665606 10.853731 5.623051 6.366716 6.397653 3.567705 8.330463 9.141780 7.183641 7.897948 3.539797 4.023658 2.676306 3.767509 1.787595 0.000000 6.280258 5.624602 3.325546 7.748462 8.195743 6.856987 8.574875 9.393648 5.371809 9.100380 10.645613 9.142700 9.458816 4.274919 2.215623 3.178039 1.103919 2.224866 10.078276 11.804113 10.118952 10.746116 10.559584 11.853178 7.540764 8.227347 7.004132 5.032905 8.941892 10.801859 8.995610 8.620001 4.962206 4.073520 2.369051 2.866055 4.197062 3.325349 0.000000 5.159813 5.167317 3.090900 7.581150 7.701339 6.420090 8.537641 8.744879 4.512866 8.933660 10.092447 9.347345 8.573740 3.392872 2.224808 3.271940 1.103732 2.215619 10.028423 11.137254 10.401207 9.782375 10.719574 11.001438 7.537488 7.714733 6.480968 4.872678 8.573733 10.414035 9.305348 7.623595 4.101472 2.788161 3.050004 2.432694 4.069076 3.936328 1.777972 0.000000 5.429499 5.416831 2.946236 7.860597 7.816332 6.842834 9.074196 8.986384 4.683659 9.744568 10.302899 9.797891 8.936705 3.156770 3.173890 2.203450 2.210742 1.104848 10.973684 11.419032 11.023246 10.203568 11.571008 11.377982 7.574932 7.497156 7.240776 5.032175 9.456029 10.544200 9.531417 8.022855 3.194960 2.867573 3.970284 3.857519 2.457515 3.078975 3.004247 2.356057 0.000000 6.654105 6.057940 3.370999 8.251275 8.520463 7.465285 9.340735 9.828841 5.686091 10.119606 11.065024 9.840985 9.979006 4.235486 3.307890 2.223526 2.232986 1.103805 11.241828 12.284327 10.993742 11.315983 11.652929 12.401938 7.813047 8.237615 7.912009 5.401191 10.002413 11.156888 9.470205 9.150989 4.379431 4.222835 3.632875 4.273418 2.798806 2.426969 2.400636 2.925405 1.781994 0.000000 7.482874 6.501502 8.800076 4.736276 5.364906 5.208309 3.450180 5.005051 7.453332 2.171866 4.790742 3.909679 5.529743 8.786517 8.735546 10.173517 10.243349 11.079889 1.095911 5.132852 3.435523 5.827499 2.179159 5.645243 5.607285 6.419247 4.617375 6.905694 2.484249 4.784247 5.007228 6.052742 9.474445 9.289478 8.493845 8.078178 10.621629 10.198680 10.622465 10.485273 11.582035 11.921380 0.000000 7.394885 7.224244 9.882131 5.435775 4.723055 5.919103 5.196520 3.447703 7.805496 4.837979 2.177281 5.887519 3.923715 9.276434 10.557053 11.100599 11.993033 12.268611 5.248155 1.096111 6.231075 3.441294 5.942267 2.180376 6.166551 5.194556 5.893313 7.965097 4.645145 2.509613 6.463199 5.021076 9.411280 9.888323 10.713417 10.047188 11.015445 11.383142 12.764188 12.161248 12.420105 13.231167 5.382308 0.000000 8.884579 6.951889 8.743955 4.686207 5.998814 6.020922 3.456499 6.436074 8.296081 3.919395 6.051768 2.175711 7.644142 9.251495 8.940546 9.702946 10.456738 10.922037 3.436781 6.975396 1.096085 8.393014 2.180466 8.100106 4.704987 6.610285 6.192479 6.818004 5.014385 5.265050 2.497986 8.152374 9.721979 10.108919 8.340158 8.791458 10.063018 9.304264 10.685712 11.108301 11.661018 11.496983 4.345905 7.007933 0.000000 4.957349 6.137256 8.457491 5.943976 4.695449 5.246310 6.315583 3.447527 5.960625 5.730675 3.920810 7.631321 2.176108 7.388806 8.949496 9.770602 10.088955 10.508369 6.631525 3.441027 8.331707 1.096163 7.896318 2.180601 6.868367 5.177094 4.825047 7.154249 4.785431 5.016947 8.256518 2.522081 7.621059 7.542528 9.487165 8.200229 9.734112 10.418414 10.980717 9.877333 10.370679 11.595801 6.525864 4.348429 9.375578 0.000000 9.115523 7.601809 9.667521 5.448651 6.501128 6.431945 3.952453 6.474934 8.799072 3.446874 6.020532 3.442971 7.380772 9.965490 9.645124 10.859468 11.177388 11.905280 2.183392 6.558691 2.182777 7.824681 1.095689 7.452164 5.939284 7.389973 6.177491 7.719480 4.340827 5.545763 4.345704 7.954930 10.589401 10.640681 9.153625 9.215880 11.313727 10.633624 11.418979 11.633693 12.569138 12.599103 2.515186 6.543896 2.517001 8.676407 0.000000 6.968263 7.561863 10.133634 6.500171 5.438660 6.383554 6.490938 3.937070 7.746861 5.844080 3.443813 7.536927 3.445631 9.243054 10.704862 11.431914 12.000839 12.374531 6.391581 2.181573 7.971218 2.182749 7.457141 1.096188 7.396746 5.942619 6.084507 8.488908 5.186436 4.350504 8.208749 4.360723 9.418228 9.597912 11.068534 10.027022 11.358664 11.924738 12.844446 11.939200 12.352017 13.423858 6.229732 2.513123 8.902456 2.514211 8.068084 0.000000 0.3397900 0.1212988 0.0964391 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= 273 274 275 276 276 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 15406 LenP2D= 47463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.65D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 272 273 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.556434932530 -997.594832174139 -0.038397241608 -997.825422013430 -0.230589839291 -997.091115215623 0.734306797807 -997.902593188043 -0.811477972420 -997.968669958116 -0.066076770073 -997.970763139384 -0.002093181268 -997.970907799540 -0.000144660156 -997.970928683476 -0.000020883936 -997.970990878798 -0.000062195323 -997.970997008937 -0.000006130138 -997.970993967654 0.000003041283 -997.970997781284 -0.000003813630 -997.970997904416 -0.000000123132 -997.970997906791 -0.000000002375 -997.970997906876 -0.000000000085 -997.970997906893 -0.000000000017 -997.970997906941 -0.000000000048 -997.970997907 18 9.936604370015e+02 -6.176944474533e+03 2.257496236592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. -7.20610981e-01 9.07824913e-01 -8.53434846e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019387963 -0.037641380 0.059122978 0.000359166 -0.002378033 0.008062067 -0.006620581 -0.017057259 0.004020613 -0.003754921 0.008981768 0.003668931 -0.002560392 -0.006014871 -0.007826582 -0.009293717 0.000492597 -0.005032752 -0.005232683 -0.002113604 -0.003616228 -0.004475584 0.004362460 0.002300166 -0.009740238 0.029374337 -0.052278327 -0.003099347 -0.004143775 0.002684501 0.002275984 0.003411160 -0.001923846 0.000934452 0.001487113 -0.000969793 -0.003661869 -0.002347144 0.001412102 -0.002479406 0.002395825 -0.005318215 0.011889365 0.009341364 -0.007667890 0.007406668 0.009630130 -0.013675996 -0.002799201 0.003652199 0.010455851 -0.011889686 -0.001731009 -0.001665048 0.000422133 -0.003785834 0.009890504 0.008797955 0.004422014 -0.003460877 0.006761575 0.007100991 -0.004331213 -0.001389009 -0.010454290 0.002268538 0.007217152 0.002376124 0.006358248 0.007672944 -0.006116266 -0.000393674 -0.003079214 -0.004946958 -0.002580361 -0.005173794 0.002994793 0.003378578 -0.002617598 0.005561709 -0.009068750 -0.007266068 0.001258761 0.000111981 -0.002846610 -0.001393914 0.000939302 0.000166133 0.004083088 -0.001277525 -0.000911059 0.002296836 -0.005893925 -0.004413852 -0.000628107 0.001354146 0.001501181 0.004830271 0.001165441 0.003194403 0.000771696 0.001160098 -0.002244426 -0.000368694 0.003062790 0.000770768 -0.002369143 -0.003339137 0.003785936 -0.000924939 0.000723399 -0.003999854 -0.000690510 0.001719522 0.000602408 0.001552667 0.000269152 0.000003787 -0.001191450 0.000585569 -0.000094805 -0.001506653 0.000732912 -0.000850166 0.000711591 -0.001336985 0.000228037 -0.001341984 0.004595982 0.004815831 0.001606942 -0.001279089 0.003863462 0.003341068 -0.001558738 -0.000290839 -0.004965432 0.001042507 0.004199659 0.001581797 0.003512082 0.004527956 -0.003508055 -0.000103008 0.059122978 0.009174711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.991887672884 -997.991899410990 -0.000011738106 -997.991899342391 0.000000068600 -997.991899448557 -0.000000106166 -997.991899456183 -0.000000007626 -997.991899458734 -0.000000002552 -997.991899458886 -0.000000000151 -997.991899458905 -0.000000000020 -997.991899459 8 9.928243124535e+02 -6.154086789859e+03 2.246532617217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.724013 -14.016139 -14.008512 -9.989163 -9.941577 -9.932284 -9.929130 -9.927319 -9.919727 -9.915237 -9.911658 -9.904790 -9.903017 -9.902954 -9.902782 -9.901339 -9.901306 -9.900850 -9.898275 -9.895622 -9.895293 -9.893843 -9.892870 -9.887522 -0.936199 -0.861986 -0.845904 -0.790167 -0.767619 -0.755367 -0.711615 -0.680810 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0.272139 0.275929 0.280095 0.282044 0.287927 0.292768 0.296199 0.301161 0.304620 0.307467 0.318800 0.324125 0.328724 0.337663 0.339829 0.346996 0.354753 0.357410 0.359521 0.365274 0.368431 0.372396 0.376359 0.379250 0.382051 0.385862 0.388254 0.389493 0.394423 0.401931 0.403769 0.407654 0.410618 0.412043 0.419781 0.422471 0.422857 0.432998 0.435148 0.437034 0.441900 0.447203 0.452085 0.453646 0.463722 0.475271 0.485936 0.502112 0.504281 0.512656 0.521242 0.527903 0.535562 0.543311 0.555686 0.563525 0.578720 0.599919 0.615536 0.622081 0.627919 0.630851 0.641193 0.653085 0.658411 0.666274 0.682443 0.690404 0.699446 0.719052 0.724266 0.733804 0.738434 0.768670 0.784820 0.813189 0.827345 0.838394 0.840927 0.863438 0.871710 0.894794 0.906037 0.913682 0.917885 0.924710 0.931533 0.952646 0.959430 0.961089 0.976983 0.986656 0.994543 1.001680 1.012022 1.016492 1.022107 1.036164 1.047855 1.052841 1.064716 1.088930 1.095254 1.113708 1.116557 1.131014 1.135615 1.142269 1.146223 1.170346 1.185263 1.200655 1.216676 1.248475 1.258035 1.308092 1.322107 1.339652 1.376583 1.394630 1.427071 1.474800 1.498919 1.501769 1.511198 1.514922 1.557698 1.714278 22.303635 22.387331 22.436281 22.489252 22.519448 22.555845 22.565713 22.571159 22.580017 22.582587 22.598268 22.631470 22.639551 22.642007 22.667842 22.688045 22.690647 22.699274 22.714137 22.783058 22.794335 31.510699 31.542423 41.574623 29.117711 22.044212 22.049751 15.957007 15.957633 15.956207 15.958185 15.958149 15.955800 15.955372 15.955973 15.954952 15.959375 15.957363 15.955758 15.953996 15.956280 15.956270 15.954230 15.956034 15.956071 15.955834 15.954458 15.954194 2.420172 1.773231 1.904389 1.618426 1.500769 1.528031 1.486318 1.602498 1.605295 1.620085 1.442885 1.610728 1.575467 1.537419 1.563802 1.415801 1.517069 1.438473 1.375375 1.473732 1.514376 1.325887 1.232025 1.051200 1.125506 1.133038 1.028193 1.140298 1.335325 1.265150 1.364521 1.357577 1.366800 1.280716 1.247346 1.188028 1.192137 1.302363 1.312285 1.473179 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2.256111 2.085945 1.997484 2.158322 2.241200 2.340334 2.061266 1.879627 1.874032 2.035668 1.878072 2.366665 2.830691 1.726549 1.675345 2.032823 1.941617 2.096530 2.033008 2.170659 2.075461 2.785074 3.252918 2.094907 2.092681 2.199173 2.107314 2.296377 2.227573 2.384284 2.180022 2.335848 2.338213 2.619578 2.441966 2.552187 2.617034 2.168215 2.629642 2.607663 2.635552 2.720136 2.766678 2.984627 2.942059 2.891490 2.856088 2.891156 2.915653 2.865294 2.897005 2.948884 2.974625 3.023907 2.972538 2.787983 2.951934 3.019459 2.905271 2.671781 2.935580 2.935076 2.750823 2.821427 2.784382 2.683584 2.655613 2.627559 2.665798 2.678729 2.746553 2.600018 2.755277 2.615633 2.815820 2.775920 2.752471 2.900923 2.850680 2.825508 2.890187 2.947148 3.100192 3.014832 2.973758 3.370036 3.272136 3.748989 5.141493 57.412396 57.405711 57.408302 57.410190 57.423041 57.406299 57.408299 57.405463 57.406618 57.410175 57.385069 57.395172 57.396642 57.392391 57.374526 57.392611 57.390743 57.393695 57.389693 57.380715 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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 1.13250 0.85921 0.97086 0.85962 1.29252 1.04788 1.04002 0.43467 0.24038 0.39277 1.15914 0.83110 0.82283 0.72970 0.96135 1.00690 1.15498 0.10586 0.14720 0.47093 1.15949 0.83081 0.83681 0.75273 1.11565 0.95831 0.91161 0.37800 0.13220 0.06412 1.17422 0.81407 0.72160 0.65957 0.89361 0.86087 0.90136 0.12258 0.14027 0.15016 1.17425 0.81412 0.73327 0.54501 0.90558 0.85104 0.89202 0.12268 0.04646 0.15423 1.17420 0.81429 0.73386 0.48124 0.77994 0.93357 0.92491 -0.01662 0.11942 0.16639 1.17439 0.81396 0.75770 0.40925 0.84256 0.90170 0.84343 -0.01444 -0.20748 -0.05549 1.17438 0.81394 0.75408 0.43107 0.90511 0.89585 0.78993 -0.21281 -0.13813 0.16407 1.17455 0.81408 0.79050 0.25972 0.89949 0.85147 0.72983 0.08322 0.06275 0.16933 1.17437 0.81398 0.75094 0.57005 0.85101 0.92032 0.84621 0.13917 0.18855 0.13204 1.17439 0.81399 0.75155 0.56420 0.90895 0.92611 0.77645 0.07354 0.17714 0.24611 1.17439 0.81404 0.75079 0.55248 0.85533 0.89722 0.86047 0.18477 0.13755 0.22765 1.17439 0.81398 0.75094 0.59066 0.94836 0.89640 0.76650 0.21595 0.05176 0.22994 1.17431 0.81408 0.73106 0.67088 0.89536 0.80622 0.94500 0.14653 0.05480 0.21604 1.17438 0.81417 0.73430 0.63663 0.87734 0.94777 0.79181 0.11190 0.25726 0.08140 1.17438 0.81417 0.73580 0.62876 0.79828 0.91653 0.90158 0.09019 0.20108 0.17649 1.17433 0.81427 0.72601 0.61345 0.84754 0.92709 0.87377 0.08872 0.23888 0.12959 1.17433 0.81427 0.72710 0.61011 0.88727 0.92245 0.83957 0.14229 0.24216 0.08571 1.17441 0.81411 0.75441 0.53131 0.84730 0.90102 0.85666 0.13614 0.04403 0.19466 1.17441 0.81415 0.75483 0.52183 0.92822 0.90128 0.77541 0.15874 -0.02464 0.22686 1.17442 0.81414 0.75400 0.52961 0.84497 0.91454 0.84476 0.11639 0.15677 0.08576 1.17442 0.81413 0.75437 0.52791 0.90731 0.92310 0.77333 -0.02986 0.15413 0.23618 1.17441 0.81417 0.75408 0.53540 0.85757 0.89467 0.85202 0.19065 0.03180 0.14592 1.17442 0.81417 0.75475 0.53430 0.91575 0.91180 0.77378 0.06129 0.08567 0.21787 0.51605 0.24176 0.51189 0.22185 0.51476 0.20319 0.47409 0.17123 0.51615 0.24539 0.51576 0.24195 0.51708 0.25551 0.50928 0.18990 0.51038 0.25253 0.50908 0.25904 0.51736 0.24816 0.51559 0.24880 0.51658 0.24550 0.51652 0.26653 0.51468 0.26197 0.51558 0.25224 0.51591 0.25260 0.51407 0.26305 0.51636 0.25792 0.51651 0.26049 0.51652 0.26010 0.51618 0.25877 0.51608 0.25686 0.51634 0.25948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.270424 -0.389987 -0.139736 -0.438294 -0.238669 -0.111188 0.534414 0.422497 0.165044 -0.386644 -0.412422 -0.454687 -0.438884 -0.454286 -0.426962 -0.437263 -0.433634 -0.445254 -0.254051 -0.231089 -0.235364 -0.235022 -0.250681 -0.243798 0.242185 0.266260 0.282055 0.354681 0.238459 0.242288 0.227410 0.300819 0.237097 0.231880 0.234478 0.235614 0.237918 0.216950 0.223346 0.232179 0.231485 0.222885 0.225722 0.222999 0.223377 0.225049 0.227066 0.224181 0.00000 -1.05417380e+00 1.48744748e+00 6.20660092e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6794 3.7807 0.1578 4.6366 -117.1631 -143.0594 -140.1965 -8.4470 2.7507 -5.3746 16.3099 -9.5864 -6.7235 -8.4470 2.7507 -5.3746 -52.2330 64.1968 59.6101 48.8775 43.3351 26.1271 3.8462 23.2372 25.6835 0.5371 -9911.2078 -3211.9532 -1107.9164 364.5151 28.1924 428.4333 -523.5641 22.7427 -504.3674 -2188.3939 -1873.0608 -807.9771 -90.2884 -11.9690 206.9176 0 -997.9918995 7.631E-9 1.746E-5 12.126017,-7.1272845,-4.9987325,-6.2801283,2.0451153,-3.9958842 C01 [X(C21H24N2O1)] -1.0541738 1.4874475 0.062066 @ 0.000018270 -0.000070708 -0.000007390 -0.000010819 0.000000978 0.000008887 -0.000002218 -0.000004120 -0.000011943 -0.000068918 -0.000011716 -0.000069592 0.000014174 0.000018192 0.000034571 0.000080559 -0.000005960 0.000009185 0.000023672 0.000007231 0.000017268 0.000013971 -0.000000276 -0.000019166 -0.000052617 0.000085674 0.000004974 0.000004620 0.000001665 0.000009311 -0.000012582 0.000006851 0.000003901 -0.000019675 -0.000023206 -0.000003409 -0.000002379 -0.000021447 0.000002871 0.000023019 -0.000015975 0.000002529 -0.000007597 -0.000005243 -0.000012636 0.000023975 -0.000006395 0.000003268 0.000011514 0.000003251 0.000025769 -0.000019823 -0.000001432 -0.000022205 -0.000006696 -0.000005928 -0.000004101 0.000002159 -0.000010884 0.000002179 0.000012825 -0.000000637 0.000017276 -0.000006484 0.000009635 -0.000000192 -0.000002471 0.000008077 -0.000004515 0.000005938 0.000007109 0.000000397 0.000015438 0.000014083 0.000014840 -0.000007530 -0.000001894 0.000002418 -0.000032127 0.000003471 -0.000002450 0.000004301 0.000003274 -0.000003397 0.000001211 -0.000001589 0.000000311 0.000001338 0.000000429 0.000001881 0.000000971 0.000003301 0.000001078 0.000004134 0.000005751 0.000000839 -0.000003184 0.000008206 -0.000001503 -0.000003403 0.000000958 0.000003323 -0.000001206 -0.000000810 -0.000004900 0.000000992 0.000004898 0.000006405 -0.000002504 -0.000002906 -0.000000470 -0.000000615 -0.000000319 -0.000000076 -0.000003683 -0.000004003 0.000003647 0.000005560 -0.000003084 -0.000011231 -0.000004731 0.000000157 0.000000763 0.000006173 0.000001081 -0.000000873 -0.000000626 0.000000736 0.000001841 -0.000000365 0.000000894 0.000001164 -0.000000771 0.000000111 -0.000001201 0.000001109 0.000000073 -0.000000345 -0.000002415 0.000001798 0.000001387 -0.000000481 0.000000649 -0.000000686 296.2374999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,10,12,11,13,15,16,14,7,8,9,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,24.1/rA:48O1NNCCCC3C3C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4s5;s4;s5;s1s2;s7;s8;s7;s8;s3s9;s3;s3;s15;s16s17;s10;s11;s12;s13;s19s21;s20s22;s4;s5;s6;s2;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000193988 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,10,12,11,13,15,16,14,7,8,9,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,24.1/rA:48O1NNCCCC3C3C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4s5;s4;s5;s1s2;s7;s8;s7;s8;s3s9;s3;s3;s15;s16s17;s10;s11;s12;s13;s19s21;s20s22;s4;s5;s6;s2;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9436.inp" -scrdir="/scratch/" chk=000193988-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000064 0.072206 0.024917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.034983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1916.7379212507 288 672 288 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,10,12,11,13,15,16,14,7,8,9,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,24.1/rA:48O1NNCCCC3C3C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4s5;s4;s5;s1s2;s7;s8;s7;s8;s3s9;s3;s3;s15;s16s17;s10;s11;s12;s13;s19s21;s20s22;s4;s5;s6;s2;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342575 0.000000 3.691737 2.686974 0.000000 4.321451 2.576167 4.984160 0.000000 3.490768 2.581019 5.183426 1.565165 0.000000 2.866101 1.441298 4.100366 1.535407 1.528226 0.000000 5.498168 3.837534 6.150566 1.497121 2.716706 2.659124 0.000000 4.060635 3.835917 6.480142 2.718389 1.503168 2.638553 3.280754 0.000000 1.270657 1.375395 2.516735 3.814510 3.371883 2.464249 5.078219 4.360840 0.000000 5.718534 4.486630 6.894731 2.567271 3.308544 3.161134 1.421469 3.326358 5.545273 0.000000 5.475325 5.071833 7.719009 3.362744 2.548442 3.797642 3.472528 1.417567 5.728072 3.439097 0.000000 6.750146 4.849583 6.854588 2.510840 3.868412 3.885334 1.421409 4.496963 6.179749 2.438679 4.411798 0.000000 3.610585 4.188975 6.698935 3.815866 2.521042 3.192150 4.392821 1.419962 4.303331 4.137168 2.448280 5.720045 0.000000 2.465001 2.441548 1.489811 4.982168 4.729519 3.813115 6.270022 5.836951 1.543280 6.869773 7.173116 7.204020 5.809675 0.000000 4.316442 3.413884 1.500884 5.593972 5.982543 4.649263 6.508628 7.184480 3.290932 7.061290 8.432316 7.204182 7.310128 2.490186 0.000000 4.937727 4.040598 1.494994 6.168464 6.384568 5.453240 7.363520 7.737476 3.827569 8.232383 8.930642 7.907487 8.008580 2.508518 2.346866 0.000000 5.289776 4.824391 2.464450 7.122397 7.404013 6.126351 8.076503 8.578747 4.411406 8.612699 9.871269 8.756100 8.588390 3.229078 1.570632 2.463126 0.000000 5.562300 5.100772 2.440833 7.414297 7.584139 6.519088 8.543589 8.843712 4.627966 9.264208 10.115161 9.159056 8.930211 3.167490 2.482273 1.561395 1.564781 0.000000 7.074911 5.828501 8.115339 3.854412 4.677048 4.550759 2.462514 4.546571 6.903429 1.411423 4.352596 2.813797 5.306959 8.190360 8.149208 9.432444 9.692861 10.431830 0.000000 6.320999 6.279272 8.934967 4.720324 3.842181 5.001140 4.666484 2.456687 6.781635 4.309620 1.413031 5.572365 2.827609 8.267724 9.600618 10.180398 11.008383 11.299224 4.964388 0.000000 7.934875 6.115378 8.083802 3.820961 5.091649 5.084138 2.468242 5.464650 7.425553 2.823333 5.158522 1.411959 6.618542 8.475239 8.276054 9.152438 9.822994 10.340771 2.440445 6.095352 0.000000 4.797104 5.589973 8.069922 5.051988 3.822842 4.557609 5.385230 2.456268 5.629965 4.883573 2.824664 6.654977 1.412846 7.117130 8.631618 9.381842 9.874462 10.252115 5.818025 2.446883 7.370782 0.000000 8.081882 6.536313 8.655124 4.353031 5.428244 5.360516 2.856765 5.491844 7.745008 2.453774 5.139425 2.448310 6.449938 8.919267 8.709630 9.855821 10.259575 10.933972 1.414289 5.831192 1.413788 7.012324 0.000000 6.042490 6.499449 9.092561 5.425169 4.342617 5.313030 5.503321 2.840883 6.744125 4.961186 2.450274 6.596123 2.452202 8.247195 9.692482 10.385276 11.013430 11.364543 5.667733 1.414619 7.145199 1.415203 6.738999 0.000000 4.748469 2.722572 4.707997 1.097930 2.227307 2.226063 2.177529 3.561212 4.014669 3.484553 4.117849 2.626849 4.701951 4.913953 5.462237 5.698507 6.947189 7.065542 4.637308 5.522895 4.036063 5.970006 4.865949 6.316367 0.000000 3.542090 2.723361 5.020449 2.228578 1.098476 2.214769 3.555174 2.197142 3.345134 4.340236 3.099906 4.495611 3.086265 4.507434 6.054262 6.046173 7.377914 7.329888 5.682893 4.360624 5.805034 4.349847 6.312368 4.869428 2.400832 0.000000 2.960056 2.138963 4.607594 2.244281 2.226929 1.097923 2.838684 2.786106 2.847775 2.826090 3.938393 4.186191 3.008904 4.256892 4.860127 6.055960 6.318309 6.935635 4.148365 4.947176 5.175488 4.243965 5.166498 5.075532 3.132457 3.110086 0.000000 3.208992 1.031881 2.115841 2.873741 3.289333 2.185650 4.059667 4.669656 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3.641748 5.954766 3.972137 2.703778 2.946238 4.752842 2.172832 3.474457 4.568977 3.436595 6.130997 1.097586 4.949349 6.527353 7.272884 7.716232 8.078461 5.821579 3.924989 7.116616 2.190275 6.991421 3.452595 4.797159 3.163899 2.714048 4.668002 3.699424 4.337474 6.587477 0.000000 2.871864 3.009760 2.124573 5.357404 4.935129 4.323946 6.758439 6.043662 2.146558 7.467934 7.333305 7.644139 6.052357 1.106411 3.393500 2.596371 3.907952 3.399236 8.829777 8.424471 8.981612 7.336525 9.517610 8.429599 5.167982 4.469741 4.928560 3.032655 7.122712 7.618039 7.428789 5.237553 0.000000 2.631755 3.277169 2.194987 5.848918 5.515614 4.538029 7.062265 6.462972 2.150077 7.501194 7.849970 8.073954 6.213583 1.111203 2.649187 3.019843 2.987481 3.123440 8.795204 8.840853 9.291109 7.426298 9.619801 8.659327 5.899519 5.377115 4.765377 3.406723 7.016193 8.269378 8.050864 5.240404 1.782157 0.000000 5.089698 3.734643 2.127429 5.515804 6.183150 4.822403 6.266052 7.447781 3.985024 6.882844 8.593625 6.776937 7.738637 3.383229 1.105806 2.766332 2.209820 3.070685 7.856465 9.817137 7.766584 9.077935 8.265503 10.036507 5.294402 6.318975 5.052616 2.999066 6.854646 8.644520 6.640532 7.065367 4.223929 3.712911 0.000000 3.789859 3.177338 2.148943 5.353921 5.659373 4.236549 6.176133 6.705970 2.965983 6.524257 7.985671 7.022913 6.691814 2.584505 1.102990 3.308099 2.248140 3.377745 7.598298 9.065352 8.033493 7.949218 8.296962 9.052821 5.441899 5.890175 4.218311 2.930779 6.215958 8.258470 7.098288 5.875175 3.655755 2.541783 1.785982 0.000000 4.983785 4.275030 2.149708 6.338112 6.368986 5.669254 7.650926 7.705615 3.962992 8.588779 8.871974 8.202796 7.985205 2.655879 3.325365 1.102879 3.418993 2.246868 9.850004 10.108131 9.517318 9.339328 10.276781 10.320450 5.807668 5.853089 6.387625 3.716213 8.482650 8.925998 7.749151 7.273785 2.264129 3.252521 3.807149 4.170038 0.000000 5.730145 4.429646 2.119140 6.225921 6.680025 5.747890 7.313811 8.109843 4.529942 8.279690 9.208213 7.666157 8.541386 3.412254 2.711577 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8.986384 4.683660 9.744568 10.302898 9.797892 8.936705 3.156771 3.173891 2.203450 2.210742 1.104848 10.973684 11.419033 11.023246 10.203568 11.571008 11.377982 7.574932 7.497156 7.240776 5.032175 9.456029 10.544200 9.531417 8.022855 3.194960 2.867573 3.970284 3.857519 2.457515 3.078975 3.004247 2.356057 0.000000 6.654104 6.057939 3.370998 8.251274 8.520463 7.465285 9.340734 9.828841 5.686092 10.119605 11.065023 9.840985 9.979007 4.235487 3.307890 2.223525 2.232985 1.103805 11.241827 12.284327 10.993741 11.315983 11.652929 12.401938 7.813047 8.237615 7.912008 5.401191 10.002413 11.156888 9.470205 9.150988 4.379431 4.222836 3.632875 4.273418 2.798807 2.426969 2.400636 2.925405 1.781994 0.000000 7.482874 6.501503 8.800077 4.736276 5.364906 5.208309 3.450180 5.005051 7.453332 2.171867 4.790742 3.909679 5.529743 8.786517 8.735545 10.173518 10.243350 11.079889 1.095911 5.132851 3.435523 5.827500 2.179159 5.645242 5.607286 6.419247 4.617375 6.905694 2.484249 4.784247 5.007228 6.052742 9.474445 9.289479 8.493846 8.078178 10.621629 10.198680 10.622466 10.485273 11.582035 11.921380 0.000000 7.394885 7.224244 9.882132 5.435775 4.723055 5.919103 5.196520 3.447703 7.805495 4.837979 2.177281 5.887519 3.923715 9.276433 10.557053 11.100599 11.993033 12.268612 5.248155 1.096111 6.231074 3.441295 5.942267 2.180376 6.166551 5.194555 5.893313 7.965097 4.645145 2.509613 6.463199 5.021076 9.411280 9.888323 10.713417 10.047188 11.015445 11.383142 12.764188 12.161248 12.420105 13.231167 5.382308 0.000000 8.884579 6.951889 8.743955 4.686207 5.998814 6.020922 3.456498 6.436074 8.296080 3.919394 6.051767 2.175711 7.644142 9.251495 8.940546 9.702946 10.456738 10.922037 3.436781 6.975395 1.096086 8.393014 2.180466 8.100106 4.704987 6.610285 6.192478 6.818004 5.014385 5.265050 2.497986 8.152373 9.721979 10.108920 8.340158 8.791458 10.063018 9.304264 10.685713 11.108302 11.661017 11.496982 4.345904 7.007933 0.000000 4.957349 6.137256 8.457491 5.943976 4.695449 5.246310 6.315583 3.447527 5.960624 5.730675 3.920811 7.631321 2.176108 7.388805 8.949496 9.770603 10.088955 10.508369 6.631525 3.441027 8.331707 1.096162 7.896318 2.180601 6.868367 5.177094 4.825047 7.154249 4.785431 5.016946 8.256518 2.522081 7.621059 7.542528 9.487165 8.200229 9.734111 10.418414 10.980717 9.877333 10.370679 11.595801 6.525864 4.348429 9.375577 0.000000 9.115524 7.601810 9.667522 5.448652 6.501129 6.431945 3.952453 6.474934 8.799072 3.446875 6.020533 3.442971 7.380773 9.965490 9.645123 10.859469 11.177389 11.905280 2.183393 6.558691 2.182777 7.824682 1.095690 7.452165 5.939284 7.389974 6.177491 7.719480 4.340828 5.545763 4.345705 7.954931 10.589401 10.640682 9.153626 9.215881 11.313727 10.633624 11.418979 11.633693 12.569139 12.599104 2.515187 6.543897 2.517001 8.676408 0.000000 6.968264 7.561864 10.133635 6.500171 5.438660 6.383554 6.490939 3.937070 7.746861 5.844081 3.443813 7.536927 3.445631 9.243054 10.704862 11.431915 12.000839 12.374532 6.391581 2.181573 7.971217 2.182749 7.457140 1.096187 7.396746 5.942620 6.084507 8.488908 5.186436 4.350503 8.208749 4.360724 9.418229 9.597912 11.068535 10.027023 11.358664 11.924739 12.844447 11.939201 12.352018 13.423859 6.229732 2.513123 8.902455 2.514212 8.068085 0.000000 C21H24N2O 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 0 296.2374999999998 AuxInfo=1/0/N:23,24,19,21,20,22,17,18,10,12,11,13,15,16,14,7,8,9,4,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,24.1/rA:48O1NNCCCC3C3C3C3C3C3C3CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4s5;s4;s5;s1s2;s7;s8;s7;s8;s3s9;s3;s3;s15;s16s17;s10;s11;s12;s13;s19s21;s20s22;s4;s5;s6;s2;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3397900 0.1212988 0.0964391 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= 18528 NPrTT= 94104 LenC2= 15406 LenP2D= 47463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.65D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.601152573266 -997.595876979627 0.005275593639 -997.832859317780 -0.236982338153 -997.846266472072 -0.013407154292 -997.972016661659 -0.125750189587 -997.990912106418 -0.018895444759 -997.991659485459 -0.000747379041 -997.991864774489 -0.000205289030 -997.991880072800 -0.000015298311 -997.991956474354 -0.000076401554 -997.991961779555 -0.000005305201 -997.991959096351 0.000002683203 -997.991962663309 -0.000003566957 -997.991962746012 -0.000000082703 -997.991962750472 -0.000000004460 -997.991962750709 -0.000000000237 -997.991962750793 -0.000000000084 -997.991962750793 0.000000000000 -997.991962751 18 9.928238768238e+02 -6.154086181383e+03 2.246532420558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 700000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 3.93D+02 5.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.14D+02 1.90D+00. 144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 3.47D-01 5.06D-02. 144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 6.96D-05 6.90D-04. 88 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.49D-08 1.85D-05. 5 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 3.05D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.36D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.569 10.058 248.354 13.858 -24.826 177.569 432.122 31.959 450.825 33.924 -87.066 346.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7795.200S 2017-10-21T19:36:46.000+02:00 -18.72403 -14.01613 -14.00852 -9.98916 -9.94157 -9.93229 -9.92913 -9.92731 -9.91972 -9.91525 -9.91166 -9.90479 -9.90301 -9.90295 -9.90279 -9.90135 -9.90132 -9.90086 -9.89830 -9.89562 -9.89530 -9.89384 -9.89287 -9.88753 -0.93620 -0.86199 -0.84590 -0.79017 -0.76764 -0.75537 -0.71161 -0.68081 -0.66943 -0.66702 -0.66233 -0.66074 -0.64467 -0.57557 -0.57154 -0.54364 -0.53632 -0.53315 -0.53004 -0.52430 -0.51302 -0.49734 -0.47258 -0.46688 -0.45563 -0.43990 -0.43240 -0.42684 -0.41553 -0.40305 -0.39729 -0.39377 -0.38601 -0.38398 -0.37902 -0.37281 -0.36803 -0.36226 -0.35625 -0.34613 -0.34372 -0.33770 -0.33072 -0.32469 -0.31684 -0.31324 -0.31038 -0.30934 -0.30364 -0.29595 -0.29136 -0.28982 -0.28737 -0.27785 -0.26448 -0.22321 -0.21580 -0.21204 -0.20778 -0.20344 -0.19973 -0.18215 -0.03760 -0.03479 -0.02675 -0.02387 -0.01715 0.05513 0.07034 0.07966 0.08325 0.08546 0.09656 0.09840 0.10222 0.10570 0.10864 0.11321 0.11466 0.12028 0.12484 0.12731 0.13257 0.13529 0.13755 0.14159 0.14427 0.14903 0.14954 0.15580 0.15734 0.16675 0.17064 0.17356 0.17955 0.18432 0.19761 0.19901 0.20271 0.21053 0.22119 0.22595 0.23049 0.23206 0.23648 0.24159 0.24660 0.25097 0.25578 0.26157 0.26393 0.26992 0.27213 0.27592 0.28009 0.28201 0.28794 0.29277 0.29623 0.30114 0.30461 0.30745 0.31881 0.32413 0.32873 0.33764 0.33984 0.34701 0.35472 0.35740 0.35952 0.36527 0.36842 0.37239 0.37637 0.37923 0.38200 0.38586 0.38824 0.38947 0.39442 0.40193 0.40375 0.40766 0.41061 0.41204 0.41973 0.42245 0.42286 0.43301 0.43517 0.43704 0.44189 0.44719 0.45211 0.45366 0.46372 0.47523 0.48593 0.50211 0.50428 0.51265 0.52122 0.52790 0.53555 0.54330 0.55569 0.56352 0.57871 0.59992 0.61552 0.62210 0.62791 0.63085 0.64123 0.65307 0.65842 0.66625 0.68245 0.69042 0.69943 0.71905 0.72428 0.73381 0.73843 0.76867 0.78481 0.81320 0.82733 0.83839 0.84093 0.86345 0.87173 0.89477 0.90603 0.91369 0.91788 0.92471 0.93154 0.95266 0.95942 0.96108 0.97697 0.98666 0.99455 1.00169 1.01202 1.01647 1.02211 1.03617 1.04786 1.05282 1.06471 1.08893 1.09525 1.11370 1.11655 1.13102 1.13562 1.14227 1.14623 1.17034 1.18525 1.20066 1.21669 1.24847 1.25804 1.30809 1.32214 1.33965 1.37659 1.39463 1.42708 1.47480 1.49892 1.50176 1.51121 1.51491 1.55771 1.71429 22.30363 22.38732 22.43628 22.48925 22.51945 22.55583 22.56570 22.57116 22.58002 22.58259 22.59827 22.63147 22.63955 22.64200 22.66784 22.68804 22.69064 22.69927 22.71413 22.78304 22.79433 31.51070 31.54243 41.57461 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.270380 -0.389922 -0.139783 -0.438199 -0.238752 -0.110932 0.534214 0.422223 0.164964 -0.386750 -0.412311 -0.454596 -0.438807 -0.454412 -0.426858 -0.437280 -0.433705 -0.444948 -0.253962 -0.231112 -0.235330 -0.234989 -0.250712 -0.243822 0.242151 0.266307 0.281937 0.354617 0.238521 0.242269 0.227392 0.300843 0.237129 0.231888 0.234466 0.235571 0.237912 0.216947 0.223342 0.232183 0.231402 0.222832 0.225705 0.223011 0.223377 0.225066 0.227091 0.224203 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.270380 -0.035305 -0.139783 -0.196048 0.027555 0.171005 0.534214 0.422223 0.164964 -0.148229 -0.170043 -0.227204 -0.137964 0.014605 0.043179 0.017578 0.021819 0.009287 -0.028257 -0.008100 -0.011953 -0.009924 -0.023620 -0.019619 0.00000 -1.24996781e+00 1.26915123e+00 -3.93212923e-01 2.79569500e+02 1.00576811e+01 2.48353529e+02 1.38584301e+01 -2.48259946e+01 1.77569092e+02 -7.4257 -3.4882 -0.0011 -0.0007 -0.0004 5.0115 13.7171 24.3292 34.7473 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7765 24.2047 34.4863 37.2511 42.5939 59.1914 64.5236 70.0815 85.6071 103.8982 118.4593 129.1216 151.2827 202.6751 215.6994 242.4526 318.8919 346.6361 349.1854 380.8090 398.8223 407.0228 409.2393 445.0127 459.2710 482.5004 527.4488 558.7778 581.6098 615.1393 616.7606 620.6576 647.5274 653.5238 684.1827 703.6250 707.9048 722.4069 755.3664 759.1322 770.4373 777.7929 830.5318 838.0740 846.8371 851.8498 865.3052 874.3583 881.3880 904.7376 913.7089 920.4638 937.3256 939.7761 969.9450 971.9452 980.4692 984.4452 988.8216 990.4886 991.7252 994.3514 1007.2800 1023.5396 1027.8837 1031.5022 1054.0643 1057.1114 1069.1970 1077.8932 1082.0939 1092.9778 1109.1036 1137.1007 1171.2592 1171.9218 1175.2296 1186.5945 1188.7344 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