Gaussian 09 GINC-KIMIK2030 CBGUSER 000234816 EM64L-G09RevD.01 18-Dec-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 258.20939999999985 0 1 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30251.inp" -scrdir="/scratch/" chk=000234816.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000234816 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 44 3 4 5 6 22 23 7 24 25 9 26 27 8 28 29 8 30 31 32 33 11 34 12 13 15 12 17 19 14 18 16 35 36 16 20 37 38 18 39 40 21 41 21 42 43 1.4419 0.9878 1.5011 1.5011 1.4976 1.5376 1.1117 1.1114 1.5379 1.111 1.112 1.5492 1.1094 1.1126 1.5336 1.1087 1.1049 1.5336 1.105 1.1086 1.1063 1.1056 1.5105 1.1152 1.4001 1.4327 1.4326 1.4383 1.381 1.4334 1.5083 1.3681 1.564 1.1038 1.1041 1.5085 1.3688 1.104 1.1038 1.431 1.0959 1.0853 1.3775 1.0866 1.4323 1.0847 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 6 6 22 2 2 2 7 7 24 2 2 2 9 9 26 3 3 3 8 8 28 4 4 4 8 8 30 6 6 6 7 7 32 1 1 1 5 5 11 12 12 13 9 9 12 10 10 11 10 10 14 13 13 13 16 16 35 10 10 16 14 14 14 15 15 37 11 11 18 13 13 17 12 12 21 15 15 21 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 44 4 5 5 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 5 11 34 11 34 34 13 15 15 12 17 17 11 19 19 14 18 18 16 35 36 35 36 36 16 20 20 15 37 38 37 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 43 43 108.904 111.0643 110.9091 110.8436 109.7969 107.8741 112.6246 109.4962 109.8903 107.0672 109.7792 112.664 107.7851 109.9173 109.4518 107.1493 107.8869 114.167 110.0115 110.3664 108.1474 106.1216 111.048 109.3766 109.6824 109.6094 110.5725 106.4382 111.1604 109.6204 109.3618 110.5595 109.5851 106.4344 109.9179 110.1916 110.1706 110.1889 110.163 106.1483 109.5516 106.6487 106.6964 110.8118 111.7375 111.171 124.0554 123.8128 112.1313 119.3759 120.6479 119.976 115.8322 115.8382 128.3296 108.2997 118.8801 132.8201 105.6367 111.2611 111.1732 111.0742 111.0271 106.747 108.2864 119.0733 132.6402 105.6457 111.0153 111.0546 111.1981 111.2564 106.7487 122.9254 118.9305 118.1413 118.3288 122.5188 119.1522 120.3646 119.1472 120.4867 118.161 122.4743 119.3645 122.7496 119.8197 117.4306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 44 44 44 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 5 5 34 34 13 13 15 15 12 12 15 15 12 12 13 13 9 9 17 17 9 9 12 12 10 10 11 11 10 10 10 18 18 18 10 10 14 14 13 13 13 35 35 35 36 36 36 10 10 10 20 20 20 10 10 16 16 11 11 39 39 12 12 41 41 15 15 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 11 34 6 22 23 6 22 23 7 24 25 7 24 25 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 1 11 34 1 11 34 1 11 34 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 12 17 12 17 12 17 11 19 11 19 14 18 14 18 16 20 16 20 10 19 10 19 18 39 18 39 21 41 21 41 16 35 36 16 35 36 17 40 17 40 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 21 42 21 42 13 40 13 40 20 43 20 43 19 43 19 43 47.0674 167.0499 -74.0527 -59.9347 -179.1952 62.8685 176.3324 57.0719 -60.8644 59.789 -63.0636 178.9332 -176.4407 60.7067 -57.2965 -85.3156 37.7535 156.9189 150.8252 -86.1057 33.0598 57.5021 -63.5978 -179.9821 175.7631 54.6632 -61.7211 -66.902 171.998 55.6137 -57.2932 -179.8252 63.8388 67.1672 -55.3648 -171.7008 -175.4087 62.0592 -54.2767 -65.3714 177.226 52.6507 169.2703 51.8677 -72.7076 53.5885 -63.8142 171.6106 -55.1259 66.4998 -176.7055 65.8371 -172.5372 -55.7426 -177.1247 -55.499 61.2956 55.0574 -66.5699 176.6416 177.0452 55.4179 -61.3705 -65.9436 172.4291 55.6407 161.9421 -17.9314 -78.8917 101.2349 46.0046 -133.8689 0.4155 -179.5728 -179.8493 0.1624 179.8277 -0.0664 0.0653 -179.8288 -179.8933 0.01 -0.1301 179.7731 179.606 -0.4074 -0.5197 179.4669 -179.8245 0.7987 0.3028 -179.074 -0.1606 179.4019 179.8528 -0.5847 0.0239 120.6593 -120.5059 179.8975 -59.4671 59.3677 -0.1838 179.6586 179.9533 -0.2043 -0.0973 -120.7515 120.6492 -120.8546 118.4911 -0.1081 120.5279 -0.1264 -118.7256 0.1372 120.6721 -120.4776 -179.7479 -59.213 59.6373 -0.1809 -179.9957 179.6942 -0.1206 0.0654 -179.7825 179.4469 -0.401 -0.0058 179.8711 -179.5624 0.3145 0.1837 -179.696 -179.9956 0.1247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12881 LenP2D= 40858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.65D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00412 0.00484 0.00488 0.00538 0.00656 0.00726 0.01304 0.01346 0.01400 0.01460 0.01576 0.01770 0.01839 0.01915 0.01949 0.01991 0.02047 0.02077 0.02118 0.02131 0.02211 0.02262 0.02430 0.02856 0.03810 0.03937 0.03973 0.04244 0.04412 0.04635 0.04887 0.04947 0.05048 0.05427 0.05624 0.05642 0.05794 0.05922 0.06003 0.06172 0.06658 0.07911 0.07975 0.07984 0.08153 0.08276 0.08292 0.08340 0.08440 0.08746 0.08852 0.09072 0.09197 0.10639 0.11967 0.12349 0.12407 0.14442 0.14958 0.15550 0.15953 0.15999 0.16000 0.16019 0.16070 0.18249 0.18534 0.19886 0.21173 0.22134 0.22504 0.22774 0.23505 0.24655 0.24816 0.24912 0.25251 0.25672 0.26124 0.27508 0.27928 0.28263 0.28622 0.30155 0.30239 0.30924 0.31498 0.31857 0.32091 0.32198 0.32324 0.32377 0.32411 0.32480 0.32701 0.32748 0.32829 0.32983 0.33057 0.33141 0.33149 0.33235 0.33242 0.33259 0.33267 0.33344 0.34310 0.34461 0.34779 0.35170 0.35325 0.35409 0.36089 0.37410 0.38141 0.38506 0.39103 0.40207 0.40378 0.43910 0.46733 0.47499 0.48045 0.49811 0.50183 RFO step: Lambda=-2.38219162D-07. 1 2 3 0.00149988 0.00000115 0.00000000 0.00000060 0.00000005 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.76086 1.91288 2.81608 2.81381 2.81179 2.91389 2.08854 2.11566 2.91361 2.11529 2.08887 2.95951 2.10295 2.08817 2.92124 2.09263 2.09149 2.92163 2.09151 2.09294 2.09753 2.09038 2.87396 2.10430 2.70343 2.69391 2.69488 2.72963 2.65501 2.71967 2.88837 2.63690 2.98263 2.09039 2.09033 2.88904 2.63781 2.09024 2.09041 2.71346 2.06807 2.07117 2.65243 2.07074 2.71601 2.07096 2.07234 1.78750 1.95311 1.97083 1.98225 1.94015 1.89260 1.92387 1.92044 1.91133 1.87423 1.93563 1.93325 1.88665 1.90577 1.92593 1.87572 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2.95952 2.10293 2.08821 2.92122 2.09264 2.09149 2.92166 2.09149 2.09296 2.09757 2.09037 2.87408 2.10432 2.70338 2.69386 2.69485 2.72957 2.65500 2.71965 2.88838 2.63695 2.98257 2.09040 2.09033 2.88904 2.63781 2.09025 2.09043 2.71350 2.06805 2.07120 2.65241 2.07075 2.71601 2.07100 2.07233 1.78835 1.95291 1.97047 1.98215 1.94016 1.89251 1.92361 1.92055 1.91136 1.87444 1.93560 1.93303 1.88663 1.90584 1.92604 1.87580 1.89856 1.97265 1.88540 1.93699 1.88067 1.88670 1.93441 1.89971 1.90712 1.91331 1.93243 1.87564 1.93526 1.90706 1.89952 1.93148 1.91236 1.87696 1.92339 1.90905 1.92798 1.90865 1.92791 1.86587 1.86262 1.93683 1.90673 1.94976 1.90305 1.90399 2.16301 2.16293 1.95723 2.10636 2.09612 2.08056 2.03423 2.02140 2.22753 1.90312 2.06796 2.31206 1.83069 1.94619 1.94397 1.94223 1.94136 1.86127 1.90164 2.07688 2.30465 1.83209 1.94279 1.94314 1.94300 1.94348 1.86121 2.14461 2.04374 2.09464 2.07586 2.12303 2.08428 2.10082 2.10285 2.07944 2.06809 2.12501 2.09007 2.13623 2.07752 2.06943 0.49676 2.62480 -1.55838 -1.01428 -3.12766 1.10833 3.00680 0.89342 -1.15378 1.01688 -1.10208 3.13043 -3.01029 1.15393 -0.89675 -1.41076 0.74894 2.83559 2.62535 -1.49814 0.58851 0.97350 -1.13200 3.10769 3.07034 0.96484 -1.07865 -1.15624 3.02144 0.97795 -0.98197 -3.11549 1.12276 1.15290 -0.98062 -3.02556 -3.07211 1.07756 -0.96738 -0.75286 -2.87271 1.30471 -2.93363 1.22970 -0.87607 1.28700 -0.83285 -2.93862 -0.94059 1.15825 -3.07578 1.15682 -3.02752 -0.97837 -3.05995 -0.96111 1.08804 0.94611 -1.15297 3.08134 3.06534 0.96626 -1.08262 -1.15099 3.03312 0.98424 2.85512 -0.30493 -1.35173 1.77141 0.75349 -2.40656 0.00733 -3.12767 -3.14155 0.00664 3.13726 0.00480 0.00220 -3.13027 -3.13996 -0.00318 -0.00490 3.13189 3.10666 -0.04243 -0.01664 3.11745 -3.10856 0.05426 0.01486 -3.10551 -0.00343 3.12441 -3.13757 -0.00973 0.00130 2.10550 -2.10065 3.13201 -1.04697 1.03006 -0.00737 3.12752 -3.13726 -0.00237 -0.00397 -2.10811 2.10093 -2.11079 2.06826 -0.00589 2.09971 -0.00443 -2.07858 0.00539 2.10940 -2.09928 -3.13053 -1.02653 1.04798 -0.00352 -3.13941 3.13194 -0.00394 -0.00239 -3.13743 3.11739 -0.01765 -0.00304 3.13480 -3.13106 0.00677 0.00666 -3.13119 -3.14052 0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000019 0.005861 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.698567e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 44 3 4 5 6 22 23 7 24 25 9 26 27 8 28 29 8 30 31 32 33 11 34 12 13 15 12 17 19 14 18 16 35 36 16 20 37 38 18 39 40 21 41 21 42 43 1.461 1.0123 1.4902 1.489 1.4879 1.542 1.1052 1.1196 1.5418 1.1194 1.1054 1.5661 1.1128 1.105 1.5459 1.1074 1.1068 1.5461 1.1068 1.1075 1.11 1.1062 1.5208 1.1135 1.4306 1.4256 1.4261 1.4445 1.405 1.4392 1.5285 1.3954 1.5783 1.1062 1.1062 1.5288 1.3959 1.1061 1.1062 1.4359 1.0944 1.096 1.4036 1.0958 1.4372 1.0959 1.0966 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 3 3 4 2 2 2 6 6 22 2 2 2 7 7 24 2 2 2 9 9 26 3 3 3 8 8 28 4 4 4 8 8 30 6 6 6 7 7 32 1 1 1 5 5 11 12 12 13 9 9 12 10 10 11 10 10 14 13 13 13 16 16 35 10 10 16 14 14 14 15 15 37 11 11 18 13 13 17 12 12 21 15 15 21 19 19 20 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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132.0463 104.9722 111.3112 111.3319 111.3256 111.3545 106.6408 122.8747 117.0881 120.0258 118.9405 121.6332 119.4252 120.3718 120.4875 119.136 118.4906 121.7444 119.7642 122.3966 119.0227 118.5804 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 44 44 44 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 5 5 34 34 13 13 15 15 12 12 15 15 12 12 13 13 9 9 17 17 9 9 12 12 10 10 11 11 10 10 10 18 18 18 10 10 14 14 13 13 13 35 35 35 36 36 36 10 10 10 20 20 20 10 10 16 16 11 11 39 39 12 12 41 41 15 15 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 12 12 12 12 17 17 17 17 19 19 19 19 14 14 14 14 14 14 18 18 18 18 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 11 34 6 22 23 6 22 23 7 24 25 7 24 25 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 8 30 31 8 30 31 8 30 31 1 11 34 1 11 34 1 11 34 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 12 17 12 17 12 17 11 19 11 19 14 18 14 18 16 20 16 20 10 19 10 19 18 39 18 39 21 41 21 41 16 35 36 16 35 36 17 40 17 40 15 37 38 15 37 38 15 37 38 14 37 38 14 37 38 21 42 21 42 13 40 13 40 20 43 20 43 19 43 19 28.4205 150.361 -89.3378 -58.1077 -179.1906 63.5167 172.2469 51.164 -66.1287 58.2551 -63.1564 179.3458 -172.4407 66.1477 -51.3501 -80.8153 42.9251 162.4545 150.397 -85.8626 33.6668 55.7707 -64.8655 178.0506 175.913 55.2769 -61.807 -66.2717 173.0921 56.0082 -56.2527 -178.4908 64.3456 66.0795 -56.1586 -173.3222 -176.007 61.7549 -55.4087 -43.1159 -164.5733 74.7762 -168.0893 70.4534 -50.1972 73.7739 -47.6834 -168.334 -53.8907 66.3715 -176.2249 66.2789 -173.4589 -56.0553 -175.3271 -55.0648 62.3388 54.2051 -66.0686 176.5389 175.6254 55.3517 -62.0408 -65.9558 173.7705 56.378 163.6635 -17.3978 -77.3517 101.587 43.2705 -137.7908 0.4295 -179.2141 -179.9952 0.3612 179.7393 0.2601 0.1198 -179.3594 -179.8862 -0.174 -0.2666 179.4455 178.0004 -2.4047 -0.9477 178.6472 -178.1197 3.1122 0.8346 -177.9336 -0.1809 179.0273 -179.7783 -0.5701 0.0701 120.6263 -120.3671 179.4495 -59.9943 59.0123 -0.4181 179.1888 -179.7507 -0.1438 -0.2157 -120.7734 120.3879 -120.9225 118.5198 -0.3189 120.3231 -0.2346 -119.0733 0.2934 120.8416 -120.2952 -179.3676 -58.8194 60.0438 -0.1953 -179.8773 179.4381 -0.2438 -0.1249 -179.7407 178.6084 -1.0074 -0.1761 179.6077 -179.3949 0.3889 0.3723 -179.4124 -179.9393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.910602 0.000000 3.923044 1.501091 0.000000 3.986081 1.501077 2.475118 0.000000 2.444147 1.497565 2.469924 2.468939 0.000000 4.868999 2.486159 1.537617 2.930066 3.824191 0.000000 4.922269 2.486110 2.928341 1.537899 3.823711 2.511209 0.000000 5.606827 2.935059 2.531794 2.533709 4.344454 1.533593 1.533567 0.000000 1.441851 2.463273 3.177684 3.747073 1.549163 4.451615 4.881218 5.313363 0.000000 4.749235 5.870555 6.217641 6.925317 4.485597 7.708269 8.298323 8.598785 3.797178 0.000000 2.368224 3.811252 4.467823 4.938802 2.518792 5.856336 6.229147 6.695151 1.510496 2.404987 0.000000 3.699144 4.558311 4.840341 5.711485 3.259095 6.317698 7.017540 7.251321 2.545912 1.400123 1.438284 0.000000 4.933895 6.533540 7.137870 7.484646 5.102906 8.598681 8.893591 9.399028 4.341415 1.432706 2.831203 2.501929 0.000000 6.437005 7.969690 8.501695 8.885830 6.518920 9.988610 10.322942 10.794272 5.820486 2.384243 4.311903 3.735841 1.508294 0.000000 6.104155 6.945622 7.079739 7.988038 5.605484 8.575125 9.350020 9.502978 5.040906 1.432645 3.761659 2.499057 2.377319 2.448263 0.000000 7.066441 8.195504 8.469513 9.169191 6.784727 9.975196 10.584606 10.853716 6.180271 2.384153 4.756900 3.734565 2.447966 1.563958 1.508486 0.000000 2.664747 4.715287 5.620087 5.652758 3.438520 6.933798 6.961860 7.648847 2.513040 2.739127 1.380975 2.441423 2.403648 3.877760 4.165454 4.759276 0.000000 4.080645 6.051837 6.889553 6.933826 4.683473 8.266156 8.304715 8.983085 3.851125 2.411984 2.470469 2.877776 1.368091 2.636611 3.648214 3.804723 1.431018 0.000000 4.436256 4.545815 4.377320 5.744769 3.503561 5.828686 6.929449 6.864510 3.074216 2.400909 2.584666 1.433403 3.758817 4.752105 2.823851 4.305073 3.806475 4.303052 0.000000 6.546127 6.923352 6.771720 7.994870 5.734279 8.221030 9.268725 9.206400 5.306800 2.414896 4.307546 2.877094 3.650229 3.805214 1.368757 2.635587 5.050491 4.813927 2.466485 0.000000 5.795986 5.803785 5.473026 6.929089 4.786783 6.878623 8.101475 7.913812 4.448936 2.740897 3.807707 2.438951 4.167120 4.759872 2.403182 3.877099 4.871695 5.049315 1.377522 1.432256 0.000000 3.679042 2.124505 1.111698 3.423227 2.667645 2.177413 3.921165 3.491014 2.825267 5.697405 4.048236 4.303096 6.685547 8.027978 6.518886 7.937336 5.286928 6.518360 3.749869 6.171777 4.845792 0.000000 4.699266 2.184479 1.111369 2.792057 2.771057 2.182243 3.377529 2.837396 3.724412 6.200299 4.778206 4.891612 7.226188 8.494697 6.900004 8.314068 5.990413 7.140959 4.234972 6.459603 5.149647 1.787803 0.000000 4.754449 2.184685 2.794035 1.111024 2.769009 3.382648 2.182579 2.842156 4.252749 6.956031 5.249871 5.810399 7.590818 8.903941 7.889923 9.072794 6.021253 7.184569 5.723306 7.814240 6.771853 3.799183 2.652945 0.000000 3.791143 2.123518 3.422661 1.111952 2.666916 3.920777 2.177273 3.492053 3.837209 6.956671 4.896173 5.853038 7.306970 8.712361 8.120568 9.173546 5.346415 6.598949 6.144990 8.308318 7.376021 4.234302 3.798488 1.788675 0.000000 3.398574 2.198593 2.633233 2.996509 1.109399 4.124629 4.368500 4.655397 2.197025 4.129786 2.715185 2.949465 4.956042 6.250079 5.045814 6.296702 3.791919 4.823583 2.903899 5.013199 4.035642 2.798985 2.488339 2.894471 3.368651 0.000000 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0.28812 0.51188 0.28476 0.51437 0.29135 0.51595 0.26760 0.51586 0.26529 0.51262 0.25520 0.51237 0.25423 0.51222 0.25409 0.51241 0.25462 0.51043 0.20730 0.52120 0.23327 0.52227 0.23934 0.52126 0.23129 0.51985 0.26066 0.48054 0.16893 1.0179 -1.1982 2.0442 2.5789 -103.2305 -120.3186 -130.3072 -2.8374 -0.4422 1.8848 14.7216 -2.3665 -12.3551 -2.8374 -0.4422 1.8848 -77.2966 -17.7130 -1.6018 -26.4800 2.9233 10.1518 -11.5569 -8.4905 3.1891 7.3835 -8459.9959 -1569.9486 -558.2068 187.9806 -34.2887 196.9853 113.4974 -4.4667 163.9185 -1708.3846 -1568.4458 -385.6049 31.5710 -10.2219 65.0863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673743 0.000000 3.513002 1.490206 0.000000 3.834781 1.489005 2.468492 0.000000 2.430059 1.487933 2.482286 2.490634 0.000000 4.356119 2.501495 1.541966 2.941013 3.840443 0.000000 4.620683 2.496509 2.936831 1.541818 3.842889 2.535903 0.000000 5.187372 2.945382 2.542197 2.543001 4.375999 1.545851 1.546058 0.000000 1.460985 2.483844 3.170788 3.778677 1.566107 4.431454 4.892552 5.317692 0.000000 4.886374 5.993408 6.634076 6.957383 4.554473 8.090113 8.361783 8.888899 3.856561 0.000000 2.456999 3.823864 4.603353 4.919136 2.555107 5.931555 6.182681 6.743697 1.520833 2.445507 0.000000 3.793161 4.698146 5.232473 5.778062 3.304436 6.691552 7.135125 7.550122 2.577001 1.430593 1.444458 0.000000 5.083153 6.554915 7.409540 7.417519 5.166049 8.782830 8.786375 9.499978 4.393944 1.425555 2.874053 2.520987 0.000000 6.607258 8.026691 8.858137 8.835535 6.604174 10.264302 10.241217 10.966333 5.897379 2.406229 4.377990 3.786745 1.528459 0.000000 6.229835 7.117138 7.614830 8.055819 5.665518 9.117095 9.496480 9.932031 5.093435 1.426070 3.791734 2.521433 2.366100 2.464796 0.000000 7.232354 8.338978 8.972810 9.199353 6.870812 10.456322 10.654381 11.217756 6.261061 2.405665 4.821096 3.786406 2.463176 1.578337 1.528816 0.000000 2.779569 4.623292 5.632319 5.528631 3.489032 6.820729 6.728456 7.510919 2.535826 2.770184 1.404972 2.457876 2.438864 3.928363 4.190599 4.814011 0.000000 4.205684 5.970656 6.979974 6.786428 4.730310 8.222841 8.050479 8.882054 3.878538 2.424230 2.495169 2.889869 1.395390 2.676474 3.660381 3.846904 1.435902 0.000000 4.504606 4.818788 4.977183 5.937619 3.547184 6.479574 7.261586 7.415124 3.104139 2.431230 2.587748 1.439187 3.779096 4.806163 2.855433 4.359732 3.827632 4.321096 0.000000 6.661349 7.178775 7.429883 8.150471 5.793947 8.947925 9.569515 9.812560 5.361163 2.431503 4.339308 2.901456 3.664441 3.847775 1.395868 2.672858 5.089658 4.845739 2.489473 0.000000 5.895268 6.122757 6.187265 7.159783 4.850754 7.689482 8.511544 8.606209 4.505082 2.772862 3.838180 2.466594 4.192260 4.813413 2.434772 3.923755 4.915277 5.085179 1.403607 1.437249 0.000000 3.222432 2.117552 1.105208 3.412004 2.651048 2.183284 3.930886 3.501549 2.789646 6.188773 4.207254 4.761302 7.022720 8.462247 7.142571 8.528595 5.322462 6.655361 4.440378 6.923400 5.655176 0.000000 4.392173 2.151257 1.119561 2.763400 2.802208 2.187290 3.367900 2.837862 3.750454 6.762212 5.015896 5.385078 7.672791 9.045111 7.587196 8.995851 6.157898 7.413138 4.895174 7.241850 5.947359 1.792858 0.000000 4.672771 2.156861 2.768169 1.119365 2.820665 3.368740 2.182867 2.832277 4.309981 7.106233 5.331442 5.952538 7.691967 9.033156 8.062261 9.244300 6.068403 7.232508 5.923403 8.025060 7.009859 3.765299 2.591230 0.000000 3.793161 2.112236 3.409528 1.105381 2.658283 3.935869 2.187300 3.504923 3.867668 6.762130 4.772908 5.732996 7.030705 8.415442 7.920304 8.925385 5.126957 6.297609 6.129185 8.187126 7.354450 4.217823 3.756730 1.793821 0.000000 3.401524 2.179092 2.672701 3.009124 1.112833 4.170903 4.398624 4.712876 2.222074 4.413830 2.911869 3.156781 5.271876 6.600286 5.304050 6.616104 4.056056 5.125898 2.999092 5.204109 4.156905 2.805893 2.549748 2.928116 3.332374 0.000000 2.764668 2.109996 3.398091 2.541916 1.105012 4.606289 3.995871 4.859121 2.174834 4.524261 2.680209 3.515893 4.903235 6.298917 5.683228 6.720385 3.241074 4.362412 4.044025 6.003388 5.270559 3.710548 3.675689 2.870623 2.245377 1.795133 0.000000 3.973577 2.781049 2.169529 3.363466 4.109220 1.107371 2.826068 2.183094 4.386686 8.197417 5.903057 6.825087 8.766786 10.279543 9.317879 10.597644 6.646457 8.078545 6.780641 9.266742 8.064791 2.475281 3.094632 4.060889 4.173912 4.662291 4.830516 0.000000 5.192523 3.450269 2.174713 3.936272 4.646723 1.106769 3.504047 2.196603 5.149419 8.672475 6.632524 7.247634 9.476729 10.931722 9.602302 11.004134 7.628160 9.013581 6.846951 9.293225 7.959099 2.523910 2.485254 4.176886 4.977675 4.794613 5.511363 1.785180 0.000000 5.572748 3.446342 3.934531 2.174459 4.653338 3.503768 1.106780 2.196112 5.825091 9.107999 7.018303 7.944876 9.485486 10.897776 10.218504 11.329674 7.488297 8.744654 8.087422 10.306700 9.290241 4.974894 4.179889 2.480836 2.528079 5.136275 4.624071 3.846557 4.358379 0.000000 4.270555 2.771167 3.353000 2.169463 4.106568 2.822642 1.107538 2.182716 4.868997 8.473948 6.162566 7.276731 8.765525 10.250434 9.702894 10.798011 6.541770 7.889090 7.562563 9.892926 8.885308 4.161249 4.054612 3.091710 2.480934 4.872641 4.216283 2.661986 3.845134 1.786163 0.000000 5.877960 3.375242 2.833366 2.831503 4.636545 2.181854 2.181790 1.109967 5.761548 9.084691 7.118320 7.755298 9.799342 11.214194 10.016912 11.340465 7.990175 9.308388 7.465917 9.781480 8.545600 3.846099 2.674080 2.665017 3.846164 4.727894 5.117488 3.095284 2.498579 2.499433 3.095141 0.000000 5.945042 3.942124 3.505239 3.505948 5.408436 2.192887 2.193076 1.106184 6.243047 9.908031 7.698100 8.564189 10.478193 11.962488 10.979382 12.257749 8.401929 9.794279 8.448709 10.870828 9.652031 4.347116 3.852318 3.845352 4.351296 5.799919 5.866159 2.503076 2.559447 2.556919 2.504553 1.780378 0.000000 2.108718 2.849045 2.981871 4.295441 2.197807 4.245110 5.272932 5.380011 1.113547 4.136845 2.158802 2.760666 4.899774 6.339374 5.206907 6.500640 3.344531 4.583358 2.848114 5.242527 4.208073 2.254584 3.516195 4.740201 4.623576 2.490742 3.085800 4.230199 4.753524 6.279778 5.302523 5.780582 6.277161 0.000000 7.110756 8.397016 9.347540 9.045222 6.979198 10.743659 10.471508 11.312454 6.451296 3.169143 4.956777 4.484341 2.190775 1.106188 3.232304 2.232036 4.368964 3.054753 5.531886 4.568268 5.549644 9.064378 9.508063 9.207439 8.517751 6.993693 6.511617 10.784684 11.472919 11.035451 10.495015 11.536715 12.312620 7.023670 0.000000 7.021701 8.713426 9.525213 9.593451 7.342699 10.883070 10.941005 11.657164 6.459552 3.166238 4.953905 4.479187 2.189248 1.106152 3.227610 2.231435 4.362337 3.047720 5.521271 4.559001 5.536867 9.052522 9.796260 9.876847 9.168616 7.423435 7.080366 10.806509 11.542042 11.638811 10.862838 11.976398 12.617767 6.851394 1.774296 0.000000 7.899397 9.147655 9.688642 10.098215 7.705341 11.158350 11.523030 12.015184 6.959678 3.168314 5.542671 4.481745 3.230026 2.232397 2.188767 1.106107 5.543983 4.563179 4.933839 3.040353 4.353964 9.149172 9.730296 10.169153 9.871055 7.446986 7.644502 11.263566 11.648487 12.247093 11.637952 12.156849 13.040866 7.079041 2.968416 2.380944 0.000000 7.972364 8.839502 9.506254 9.571890 7.352549 11.014701 11.071158 11.673477 6.945086 3.165064 5.538839 4.479849 3.227559 2.232728 2.189199 1.106199 5.544268 4.564539 4.937928 3.047310 4.362573 9.153115 9.432106 9.513125 9.263167 7.011054 7.114307 11.235164 11.572055 11.668329 11.288602 11.716211 12.738314 7.238615 2.382176 2.971221 1.774244 0.000000 2.338689 4.447341 5.562088 5.266445 3.601893 6.562924 6.301996 7.181948 2.688611 3.864205 2.138200 3.434662 3.430931 4.853871 5.284508 5.859385 1.094376 2.198207 4.715309 6.163388 5.899273 5.330123 6.238393 5.971804 4.783457 4.408884 3.289900 6.251893 7.445221 7.048791 5.958151 7.782620 7.985227 3.593222 5.201192 5.185030 6.569948 6.578059 0.000000 4.792085 6.693435 7.795953 7.405586 5.554704 8.949862 8.597949 9.538679 4.728730 3.435450 3.470968 3.985168 2.180050 3.008552 4.545199 4.433795 2.193039 1.096018 5.417014 5.813288 6.152276 7.515026 8.295629 7.921352 6.800720 6.054754 5.072224 8.724453 9.794490 9.239081 8.339595 10.026890 10.401258 5.495533 3.145640 3.132444 5.081912 5.088219 2.522040 0.000000 4.229573 4.165970 4.072965 5.350195 3.114658 5.551872 6.570367 6.552943 2.822553 3.440397 2.884071 2.207314 4.706979 5.842017 3.950454 5.454896 4.266728 5.035381 1.095787 3.469949 2.160688 3.494514 3.944821 5.319062 5.720682 2.483165 3.861896 5.914810 5.834018 7.436751 6.920256 6.578526 7.567995 2.307420 6.549128 6.533880 6.011065 6.019696 4.981130 6.117156 0.000000 7.747038 8.175183 8.353191 9.114619 6.809541 9.868542 10.537286 10.728933 6.432772 3.441654 5.435210 3.996839 4.547069 4.431733 2.181546 3.003247 6.156085 5.812148 3.469226 1.095905 2.197849 7.845269 8.082235 8.914726 9.174925 6.144527 7.021126 10.234390 10.151754 11.251860 10.907642 10.632054 11.791894 6.262169 5.086171 5.076044 3.123651 3.134511 7.237070 6.724795 4.353208 0.000000 6.583165 6.513746 6.350765 7.532652 5.379426 7.807444 8.820858 8.744578 5.169103 3.869468 4.739005 3.454828 5.288045 5.854031 3.420546 4.839131 5.911302 6.165490 2.160155 2.185478 1.096635 5.811769 5.966375 7.277150 7.857844 4.551342 5.914825 8.276930 7.935960 9.592536 9.280501 8.581026 9.774806 4.712895 6.576185 6.559485 5.165760 5.179475 6.850600 7.238969 2.469178 2.505944 0.000000 1.012251 1.951893 2.852780 3.023872 2.270311 3.508354 3.646195 4.228574 1.948101 5.662522 3.221001 4.485195 5.928341 7.455903 6.973068 8.035859 3.631903 5.062657 5.023328 7.305401 6.426225 2.810816 3.817428 3.958464 3.097337 3.307269 2.655984 3.119432 4.434406 4.622261 3.275666 4.976024 4.960386 2.498604 7.899117 7.936135 8.751251 8.711114 3.139907 5.629152 4.581671 8.378145 7.017522 0.000000 0.7636893 0.1405479 0.1270199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12789 LenP2D= 40481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.265628164541 -866.377793432872 -0.112165268331 -866.606329393846 -0.228535960975 -866.613224558158 -0.006895164312 -866.620664828358 -0.007440270200 -866.621812255883 -0.001147427525 -866.621878471178 -0.000066215296 -866.621885945895 -0.000007474716 -866.621905563078 -0.000019617183 -866.621905756086 -0.000000193008 -866.621905829027 -0.000000072941 -866.621906021418 -0.000000192391 -866.621906027713 -0.000000006295 -866.621906027881 -0.000000000168 -866.621906027972 -0.000000000091 -866.621906027980 -0.000000000008 -866.621906028 16 8.626986038916e+02 -5.271155012401e+03 1.913983832903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.00482652e-01 -4.71423220e-01 8.04260501e-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 8 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 0.005960047 0.015104152 -0.009552135 -0.004652791 -0.001019794 0.017332572 -0.000061595 0.005665323 -0.012676778 0.002076243 0.006708488 -0.010542449 0.002602873 0.000105952 -0.007287375 -0.000577780 -0.005294981 -0.004634635 0.003591729 0.005462309 0.002429127 0.006058069 -0.001916156 -0.000745563 -0.003616682 0.002019093 0.000329570 -0.020393170 0.004472887 0.003969292 0.007195649 -0.018646568 -0.001306942 0.009325582 0.000471980 -0.001706845 -0.006941980 -0.021612684 0.006761137 -0.008387447 0.005275880 0.000466410 0.002650488 0.022712886 -0.005668128 -0.009669868 -0.000858348 0.002285892 -0.002547899 0.019945248 -0.002853694 0.010966620 0.009310929 -0.004033857 0.013061301 0.011631331 -0.005849748 0.005918358 -0.014297523 0.001798761 -0.009327830 -0.014840461 0.005478478 0.001772170 0.000823245 0.002731603 -0.000800308 0.000953719 0.005546660 -0.001753128 -0.003850963 0.003023943 -0.000656119 -0.003621012 0.000018030 0.002087544 -0.004360055 0.001539074 0.001685249 -0.002660678 -0.004802253 -0.001072759 0.001025302 0.001165406 -0.000522352 -0.002020552 0.000722623 0.000473839 0.000573666 0.001983235 -0.001922782 -0.000720117 -0.000077593 -0.001633681 -0.000567218 0.002065870 0.000852728 -0.000122984 -0.000449712 -0.002022909 -0.002668636 0.007643521 -0.001119977 0.001411408 0.000787588 -0.001422052 0.001034802 -0.000598547 -0.001643377 -0.000805791 -0.000115234 -0.001412082 -0.000484382 0.001279016 0.000925762 -0.003653565 -0.000374001 -0.002885296 0.006414876 -0.000790644 0.005385203 -0.004090278 -0.000472054 -0.005216084 -0.004922305 0.002343908 0.002542474 -0.003900020 0.000156821 0.005128021 -0.004188403 0.002679648 0.022712886 0.006485934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.632038100096 -866.632093359245 -0.000055259149 -866.632092414547 0.000000944699 -866.632093737060 -0.000001322513 -866.632093755202 -0.000000018142 -866.632093761165 -0.000000005963 -866.632093762512 -0.000000001347 -866.632093762554 -0.000000000042 -866.632093762578 -0.000000000024 -866.632093763 9 8.621000102400e+02 -5.242575854494e+03 1.899966268899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729565 -14.005419 -9.942664 -9.924870 -9.924610 -9.922822 -9.907206 -9.906331 -9.902122 -9.901763 -9.901734 -9.900650 -9.900628 -9.898371 -9.897185 -9.896911 -9.896735 -9.896569 -9.894541 -9.892978 -9.888684 -0.909141 -0.846332 -0.799395 -0.739792 -0.735362 -0.725340 -0.686550 -0.675821 -0.660181 -0.648380 -0.635589 -0.590925 -0.570227 -0.565706 -0.549378 -0.537159 -0.527659 -0.497206 -0.491781 -0.451185 -0.447364 -0.442622 -0.431503 -0.418375 -0.413956 -0.410434 -0.405788 -0.401556 -0.383828 -0.379345 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15.957495 15.957303 15.953730 15.954694 15.955036 15.958080 15.958399 15.957420 15.949699 15.954849 15.954595 2.378629 1.801667 1.459650 1.503829 1.491850 1.416972 1.435454 1.575346 1.649888 1.580919 1.580011 1.554883 1.446905 1.488898 1.469683 1.486506 1.370921 1.195235 1.468413 1.115661 1.393992 1.298423 1.225868 1.240444 1.237694 0.874808 1.078504 1.181388 1.348799 1.272081 1.235644 1.223346 1.359284 1.422296 1.281624 1.288140 1.413447 1.026735 1.018465 1.248413 1.151036 1.373645 1.413082 1.176803 1.465983 1.512529 1.360343 1.463767 1.129740 1.971686 1.222006 1.178551 2.119026 1.636595 1.408578 1.417415 1.407274 1.493410 1.573761 1.448116 1.179590 1.226568 1.050667 1.207127 1.229529 1.157910 1.110175 1.160638 1.351146 1.368072 1.281846 1.266192 1.223242 1.173638 1.305127 1.207008 1.428690 1.466208 1.307953 1.360292 1.320415 1.332551 1.616575 1.346661 1.424194 1.258450 1.397365 1.284611 1.393917 1.189879 1.257218 1.309281 1.273880 0.964741 1.213622 1.338068 1.737669 1.806371 1.530143 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2.954327 2.893659 3.915267 4.998936 57.410072 57.409106 57.408629 57.412731 57.413130 57.407704 57.407320 57.404081 57.405544 57.405413 57.395247 57.388827 57.375928 57.391049 57.385470 57.401596 57.399070 57.392294 57.383341 80.072164 105.845621 8.621000102400D+02 PT3497.600S 2017-12-18T05:40:48.000+01:00 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 O 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 -0.472388 -0.111452 -0.354494 -0.373147 -0.444343 -0.403433 -0.394270 -0.400188 -0.213093 -0.238175 0.348887 0.310289 0.323626 -0.555805 0.322665 -0.554297 -0.414106 -0.448984 -0.443173 -0.452559 -0.244474 0.206800 0.187531 0.183765 0.216621 0.227500 0.242241 0.205881 0.196628 0.197103 0.203355 0.194281 0.216458 0.218848 0.232174 0.233406 0.233688 0.232965 0.282266 0.245535 0.238389 0.247455 0.219495 0.350527 0.00000 -9.92282 -9.90721 -9.90633 -9.90212 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22.68236 22.70577 22.72635 22.75826 22.79569 22.83758 31.53451 41.57958 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13234 0.85944 0.94182 0.92951 1.04036 1.18224 1.21574 0.26676 0.44228 0.46731 1.15940 0.83090 0.82420 0.77169 0.90731 1.00901 1.09092 0.08799 0.16332 0.31328 1.17434 0.81420 0.73104 0.62943 0.89874 0.80239 0.92623 0.08810 0.08928 0.18842 1.17436 0.81421 0.73281 0.62503 0.86322 0.91591 0.84279 0.07398 0.19076 0.12863 1.17436 0.81410 0.73275 0.64569 0.77843 0.95461 0.89243 0.03114 0.28850 0.11733 1.17429 0.81423 0.72350 0.62744 0.85232 0.91774 0.89107 0.05756 0.18675 0.15683 1.17429 0.81423 0.72398 0.62221 0.86250 0.88170 0.91601 0.07693 0.13227 0.18494 1.17430 0.81429 0.72381 0.61537 0.89683 0.86911 0.88841 0.18045 0.09530 0.13985 1.17440 0.81395 0.73400 0.63734 0.86870 0.85472 0.83428 0.06854 0.13747 0.09223 1.17431 0.81361 0.75196 0.48236 0.91834 0.91611 0.79446 0.00378 0.10574 0.20842 1.17435 0.81382 0.75000 0.42650 0.88693 0.91018 0.79722 -0.19227 -0.08296 0.16699 1.17433 0.81373 0.75128 0.46671 0.90875 0.91181 0.79450 -0.20456 -0.10271 0.17388 1.17440 0.81376 0.75759 0.40831 0.89058 0.91485 0.77810 -0.09061 -0.10024 0.16708 1.17427 0.81418 0.72137 0.65888 0.86918 0.87959 0.91895 0.12910 0.15665 0.22657 1.17441 0.81375 0.75856 0.40398 0.88465 0.92537 0.76885 -0.10578 -0.08282 0.16988 1.17428 0.81418 0.72164 0.66172 0.89770 0.84579 0.92395 0.15748 0.12282 0.22935 1.17439 0.81400 0.75098 0.56884 0.91705 0.91906 0.77205 0.14189 0.13515 0.23664 1.17435 0.81405 0.74485 0.57563 0.90216 0.92900 0.79143 0.07463 0.19551 0.23149 1.17435 0.81401 0.74782 0.56040 0.92396 0.90322 0.79057 0.20415 0.07380 0.25110 1.17435 0.81408 0.74527 0.57729 0.90691 0.91933 0.79714 0.15902 0.09186 0.24900 1.17442 0.81411 0.75441 0.52101 0.89877 0.92695 0.77190 -0.01274 0.16512 0.23211 0.51859 0.25688 0.51111 0.30436 0.51146 0.30706 0.51695 0.26113 0.51309 0.26816 0.51328 0.24236 0.51195 0.28051 0.51346 0.28798 0.51341 0.28901 0.51201 0.28244 0.51289 0.29597 0.51522 0.26613 0.51803 0.27279 0.51152 0.25711 0.51136 0.25544 0.51127 0.25571 0.51136 0.25655 0.51029 0.20660 0.51640 0.24668 0.51773 0.25485 0.51629 0.24444 0.51680 0.26675 0.46242 0.18439 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 O 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 -0.477815 -0.158006 -0.342171 -0.361693 -0.429316 -0.401742 -0.389064 -0.397713 -0.215622 -0.169094 0.349248 0.312293 0.286191 -0.548729 0.289168 -0.548908 -0.430041 -0.433108 -0.443371 -0.434261 -0.246073 0.224528 0.184530 0.181482 0.221921 0.218755 0.244355 0.207546 0.198565 0.197572 0.205556 0.191138 0.218649 0.209186 0.231371 0.233199 0.233025 0.232094 0.283117 0.236921 0.227419 0.239262 0.216451 0.353185 0.00000 4.76083147e-01 -4.82260736e-01 1.04956168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2101 -1.2258 2.6677 3.1755 -100.6685 -119.4852 -132.4064 -5.0203 1.2138 2.2029 16.8516 -1.9652 -14.8864 -5.0203 1.2138 2.2029 -58.6540 -8.8527 3.4190 -26.2701 4.8904 15.1857 -13.5530 -5.4634 1.7061 12.1590 -8842.4751 -1433.3725 -629.6722 123.9318 10.8681 147.7093 82.1155 75.4169 143.5393 -1775.6941 -1674.3720 -362.9607 31.6755 8.6650 40.4118 0 -866.6320938 5.969E-9 3.239E-5 12.5287272,-1.4610639,-11.0676632,-3.7324347,0.902461,1.6377757 C01 [X(C19H23N1O1)] 0.4760831 -0.4822607 1.0495617 @ 0.000019025 -0.000116162 0.000128528 -0.000092834 0.000031350 -0.000091065 0.000018742 -0.000066736 -0.000046031 0.000071306 0.000067783 0.000017441 -0.000030742 -0.000017201 0.000091217 -0.000021904 0.000001135 0.000011478 -0.000025200 0.000016761 0.000027897 0.000031255 -0.000007561 -0.000024861 0.000001793 0.000086224 -0.000124470 -0.000011091 0.000017832 -0.000021115 -0.000030173 -0.000074365 0.000054666 -0.000007715 0.000016682 0.000032539 -0.000005486 -0.000052043 0.000006142 -0.000009856 -0.000005621 0.000020187 0.000013915 0.000020338 -0.000026163 -0.000005439 0.000015520 -0.000003119 0.000009087 -0.000003481 -0.000028989 -0.000002056 0.000019261 -0.000021003 0.000011735 0.000008750 -0.000019460 0.000008656 0.000013284 0.000013294 0.000003706 -0.000000032 0.000005770 -0.000006150 0.000018727 0.000012328 0.000002974 0.000006173 0.000036496 -0.000008392 -0.000018821 0.000009376 0.000004735 -0.000008055 -0.000004331 0.000054524 -0.000004884 -0.000007216 0.000004129 0.000029453 -0.000020564 0.000004615 0.000001090 0.000005717 -0.000011067 -0.000003607 0.000007368 -0.000008402 0.000000877 -0.000005519 -0.000007866 -0.000004840 -0.000012756 -0.000007377 0.000003093 0.000009930 -0.000007407 0.000006062 0.000008029 0.000023327 -0.000029139 -0.000003618 -0.000004568 0.000002928 -0.000007272 0.000004960 -0.000008942 -0.000008698 -0.000000637 -0.000003443 0.000003515 0.000000726 0.000000701 0.000004215 -0.000018754 0.000003351 0.000004824 0.000007532 0.000001963 -0.000003631 -0.000004464 0.000002330 0.000001980 0.000007581 -0.000017872 0.000004287 -0.000017452 0.000000816 0.000012012 0.000040712 0.000050321 -0.000049356 258.20939999999985 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000234816 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30904.inp" -scrdir="/scratch/" chk=000234816-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 000234816 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000083 0.072956 0.026053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.953203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.8774935679 256 596 256 76 76 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 44 44 44 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 0 258.20939999999985 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.673744 0.000000 3.513002 1.490206 0.000000 3.834781 1.489005 2.468491 0.000000 2.430059 1.487933 2.482286 2.490634 0.000000 4.356119 2.501495 1.541966 2.941013 3.840443 0.000000 4.620683 2.496508 2.936830 1.541817 3.842888 2.535903 0.000000 5.187372 2.945382 2.542197 2.543001 4.376000 1.545852 1.546058 0.000000 1.460986 2.483843 3.170787 3.778677 1.566107 4.431454 4.892551 5.317691 0.000000 4.886374 5.993408 6.634076 6.957383 4.554473 8.090113 8.361782 8.888899 3.856561 0.000000 2.456999 3.823864 4.603353 4.919137 2.555108 5.931555 6.182681 6.743698 1.520834 2.445507 0.000000 3.793161 4.698146 5.232473 5.778062 3.304437 6.691552 7.135125 7.550122 2.577002 1.430593 1.444458 0.000000 5.083153 6.554915 7.409539 7.417519 5.166049 8.782830 8.786374 9.499977 4.393944 1.425555 2.874052 2.520987 0.000000 6.607257 8.026690 8.858137 8.835535 6.604173 10.264301 10.241216 10.966333 5.897379 2.406229 4.377989 3.786745 1.528459 0.000000 6.229835 7.117138 7.614830 8.055819 5.665518 9.117095 9.496479 9.932031 5.093435 1.426070 3.791734 2.521433 2.366101 2.464796 0.000000 7.232354 8.338978 8.972809 9.199353 6.870812 10.456322 10.654381 11.217756 6.261061 2.405665 4.821096 3.786405 2.463177 1.578338 1.528816 0.000000 2.779569 4.623292 5.632319 5.528631 3.489032 6.820729 6.728456 7.510919 2.535827 2.770184 1.404972 2.457877 2.438864 3.928363 4.190599 4.814011 0.000000 4.205683 5.970655 6.979973 6.786427 4.730310 8.222841 8.050478 8.882053 3.878539 2.424229 2.495168 2.889869 1.395390 2.676474 3.660381 3.846904 1.435902 0.000000 4.504606 4.818788 4.977183 5.937619 3.547184 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8.064790 2.475281 3.094632 4.060889 4.173912 4.662292 4.830516 0.000000 5.192523 3.450269 2.174714 3.936272 4.646723 1.106769 3.504047 2.196603 5.149418 8.672475 6.632524 7.247634 9.476729 10.931721 9.602302 11.004134 7.628160 9.013581 6.846951 9.293225 7.959099 2.523910 2.485254 4.176885 4.977675 4.794613 5.511363 1.785179 0.000000 5.572748 3.446342 3.934530 2.174458 4.653338 3.503767 1.106780 2.196111 5.825090 9.107999 7.018303 7.944876 9.485486 10.897776 10.218504 11.329674 7.488297 8.744654 8.087423 10.306700 9.290241 4.974894 4.179889 2.480837 2.528079 5.136275 4.624071 3.846557 4.358379 0.000000 4.270556 2.771167 3.353000 2.169463 4.106569 2.822642 1.107537 2.182715 4.868997 8.473948 6.162566 7.276732 8.765525 10.250434 9.702894 10.798012 6.541770 7.889090 7.562563 9.892927 8.885308 4.161249 4.054611 3.091710 2.480933 4.872641 4.216283 2.661987 3.845133 1.786162 0.000000 5.877960 3.375242 2.833366 2.831502 4.636545 2.181854 2.181790 1.109967 5.761547 9.084690 7.118320 7.755298 9.799342 11.214193 10.016912 11.340465 7.990175 9.308387 7.465917 9.781479 8.545599 3.846099 2.674080 2.665017 3.846164 4.727894 5.117488 3.095283 2.498579 2.499433 3.095141 0.000000 5.945042 3.942125 3.505239 3.505948 5.408436 2.192887 2.193076 1.106184 6.243046 9.908031 7.698100 8.564189 10.478192 11.962487 10.979382 12.257749 8.401929 9.794278 8.448709 10.870827 9.652030 4.347117 3.852317 3.845352 4.351295 5.799919 5.866158 2.503076 2.559448 2.556918 2.504552 1.780378 0.000000 2.108718 2.849045 2.981871 4.295441 2.197807 4.245110 5.272931 5.380011 1.113546 4.136844 2.158802 2.760666 4.899773 6.339373 5.206907 6.500640 3.344531 4.583358 2.848114 5.242527 4.208073 2.254584 3.516195 4.740201 4.623576 2.490742 3.085800 4.230199 4.753524 6.279778 5.302523 5.780582 6.277161 0.000000 7.110756 8.397016 9.347540 9.045222 6.979197 10.743659 10.471507 11.312453 6.451296 3.169143 4.956777 4.484341 2.190776 1.106189 3.232304 2.232036 4.368964 3.054753 5.531886 4.568268 5.549645 9.064378 9.508063 9.207439 8.517751 6.993693 6.511617 10.784684 11.472919 11.035451 10.495015 11.536714 12.312620 7.023670 0.000000 7.021701 8.713426 9.525212 9.593451 7.342698 10.883069 10.941004 11.657164 6.459553 3.166237 4.953905 4.479187 2.189248 1.106152 3.227609 2.231435 4.362337 3.047721 5.521271 4.559001 5.536867 9.052522 9.796260 9.876847 9.168616 7.423435 7.080365 10.806509 11.542042 11.638810 10.862839 11.976397 12.617766 6.851394 1.774296 0.000000 7.899397 9.147654 9.688642 10.098215 7.705340 11.158349 11.523030 12.015184 6.959679 3.168313 5.542670 4.481744 3.230026 2.232397 2.188767 1.106107 5.543983 4.563179 4.933839 3.040353 4.353965 9.149171 9.730296 10.169152 9.871055 7.446986 7.644501 11.263566 11.648487 12.247093 11.637952 12.156848 13.040866 7.079041 2.968416 2.380943 0.000000 7.972364 8.839501 9.506254 9.571891 7.352549 11.014701 11.071158 11.673477 6.945087 3.165065 5.538839 4.479849 3.227560 2.232729 2.189200 1.106199 5.544268 4.564539 4.937928 3.047310 4.362574 9.153115 9.432107 9.513125 9.263168 7.011054 7.114307 11.235165 11.572056 11.668329 11.288603 11.716211 12.738314 7.238615 2.382176 2.971221 1.774243 0.000000 2.338689 4.447341 5.562088 5.266445 3.601893 6.562924 6.301997 7.181948 2.688612 3.864204 2.138200 3.434662 3.430931 4.853871 5.284507 5.859385 1.094376 2.198206 4.715309 6.163388 5.899273 5.330124 6.238393 5.971805 4.783458 4.408884 3.289900 6.251894 7.445221 7.048792 5.958152 7.782620 7.985227 3.593222 5.201192 5.185029 6.569948 6.578059 0.000000 4.792084 6.693435 7.795952 7.405586 5.554704 8.949861 8.597949 9.538679 4.728730 3.435449 3.470967 3.985168 2.180049 3.008552 4.545199 4.433795 2.193038 1.096018 5.417013 5.813288 6.152276 7.515025 8.295629 7.921351 6.800720 6.054754 5.072223 8.724453 9.794489 9.239081 8.339595 10.026890 10.401257 5.495532 3.145641 3.132444 5.081912 5.088219 2.522040 0.000000 4.229573 4.165970 4.072965 5.350196 3.114658 5.551872 6.570367 6.552943 2.822553 3.440397 2.884071 2.207314 4.706979 5.842017 3.950454 5.454896 4.266728 5.035381 1.095787 3.469949 2.160687 3.494514 3.944822 5.319062 5.720683 2.483165 3.861896 5.914811 5.834018 7.436751 6.920256 6.578525 7.567995 2.307421 6.549128 6.533879 6.011065 6.019696 4.981131 6.117155 0.000000 7.747038 8.175184 8.353191 9.114619 6.809541 9.868542 10.537286 10.728933 6.432772 3.441655 5.435210 3.996838 4.547070 4.431733 2.181546 3.003247 6.156086 5.812148 3.469226 1.095906 2.197850 7.845270 8.082236 8.914726 9.174926 6.144527 7.021126 10.234390 10.151755 11.251860 10.907642 10.632054 11.791894 6.262169 5.086170 5.076044 3.123650 3.134510 7.237070 6.724794 4.353208 0.000000 6.583165 6.513746 6.350765 7.532652 5.379426 7.807444 8.820858 8.744578 5.169102 3.869469 4.739006 3.454828 5.288045 5.854032 3.420546 4.839132 5.911302 6.165490 2.160155 2.185478 1.096636 5.811769 5.966375 7.277150 7.857845 4.551342 5.914825 8.276930 7.935960 9.592536 9.280501 8.581026 9.774806 4.712895 6.576186 6.559485 5.165761 5.179476 6.850600 7.238969 2.469177 2.505944 0.000000 1.012251 1.951893 2.852779 3.023873 2.270311 3.508354 3.646195 4.228574 1.948101 5.662521 3.221001 4.485195 5.928340 7.455902 6.973067 8.035858 3.631902 5.062656 5.023327 7.305401 6.426224 2.810815 3.817428 3.958464 3.097338 3.307269 2.655983 3.119433 4.434405 4.622261 3.275667 4.976024 4.960386 2.498604 7.899116 7.936134 8.751250 8.711114 3.139907 5.629151 4.581671 8.378145 7.017522 0.000000 C19H23NO 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 0 258.20939999999985 AuxInfo=1/0/N:8,6,7,21,20,19,16,14,18,17,3,4,5,15,13,11,12,9,10,2,1/E:(2,3)(11,12)/CRV:4.3,5.3,6.3,9.3,10.3,14.3,15.3,16.3,17.3,19.3/rA:44ONCCCCCCCC3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;;s9;s10s11;s10;s13;s10;s14s15;s11;s13s17;s12;s15;s19s20;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7636893 0.1405479 0.1270199 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= 14878 NPrTT= 75201 LenC2= 12789 LenP2D= 40481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.297002806052 -866.399807584294 -0.102804778242 -866.611849581499 -0.212041997205 -866.621430543199 -0.009580961700 -866.630305819460 -0.008875276262 -866.631901837185 -0.001596017725 -866.631998146778 -0.000096309593 -866.632008235052 -0.000010088274 -866.632118415814 -0.000110180762 -866.632118324111 0.000000091703 -866.632118689796 -0.000000365685 -866.632118813800 -0.000000124005 -866.632118822183 -0.000000008383 -866.632118822379 -0.000000000196 -866.632118822481 -0.000000000102 -866.632118822477 0.000000000005 -866.632118822 16 8.620999667121e+02 -5.242575410660e+03 1.899965831557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589929. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.40D+02 1.39D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.61D+02 2.62D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.34D-01 9.43D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.32D-04 1.26D-03. 73 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.63D-08 1.35D-05. 7 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.94D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.06D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.205 2.909 230.520 15.222 -0.195 134.593 454.035 12.698 497.544 44.873 8.385 229.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4266.700S 2017-12-18T05:58:49.000+01:00 -18.72957 -14.00543 -9.94267 -9.92487 -9.92461 -9.92283 -9.90721 -9.90634 -9.90213 -9.90177 -9.90173 -9.90065 -9.90064 -9.89837 -9.89719 -9.89691 -9.89673 -9.89656 -9.89456 -9.89297 -9.88868 -0.90915 -0.84634 -0.79940 -0.73980 -0.73537 -0.72534 -0.68655 -0.67583 -0.66018 -0.64838 -0.63559 -0.59093 -0.57023 -0.56571 -0.54938 -0.53716 -0.52766 -0.49720 -0.49179 -0.45119 -0.44737 -0.44262 -0.43150 -0.41838 -0.41396 -0.41044 -0.40579 -0.40156 -0.38383 -0.37935 -0.37131 -0.36617 -0.36327 -0.35731 -0.34986 -0.34586 -0.33783 -0.33011 -0.32661 -0.31514 -0.30919 -0.30861 -0.30323 -0.28884 -0.28591 -0.28190 -0.27837 -0.27772 -0.26993 -0.25855 -0.23681 -0.21174 -0.19892 -0.18758 -0.17214 -0.05676 -0.03215 0.00186 0.05359 0.06641 0.07894 0.08726 0.09302 0.09553 0.09675 0.09740 0.10181 0.11340 0.12014 0.12124 0.12631 0.12958 0.13229 0.13682 0.14292 0.14765 0.15064 0.15680 0.16213 0.17247 0.17388 0.17911 0.18614 0.18796 0.19117 0.19478 0.19872 0.19890 0.20198 0.20740 0.21200 0.21763 0.21983 0.22237 0.23023 0.23885 0.24952 0.25542 0.26251 0.26504 0.26632 0.27143 0.27628 0.28810 0.29103 0.29498 0.30000 0.30287 0.30973 0.31449 0.31564 0.32782 0.33048 0.33630 0.33968 0.34613 0.35077 0.35577 0.36103 0.36641 0.37286 0.37733 0.38400 0.38846 0.39232 0.39928 0.40930 0.41343 0.41667 0.42335 0.42711 0.43072 0.43667 0.44373 0.45342 0.46111 0.46604 0.47157 0.47570 0.48525 0.48827 0.49623 0.50139 0.50910 0.52475 0.53501 0.54696 0.54880 0.57335 0.58324 0.59317 0.61403 0.61624 0.63470 0.65294 0.65500 0.66962 0.68220 0.70575 0.72644 0.74114 0.75842 0.78525 0.79300 0.81170 0.82506 0.83521 0.84497 0.87542 0.87788 0.91081 0.92405 0.93427 0.95267 0.96019 0.96147 0.96348 0.97312 0.98812 0.99585 1.00472 1.00862 1.01430 1.03405 1.05140 1.06385 1.08120 1.09292 1.10511 1.11482 1.12141 1.13871 1.15015 1.15960 1.16778 1.17838 1.18451 1.18590 1.19812 1.20780 1.22015 1.23292 1.24276 1.25329 1.28189 1.30844 1.39568 1.40960 1.44847 1.45838 1.46617 1.52513 1.55888 1.79353 22.31740 22.47941 22.51471 22.57770 22.58041 22.58231 22.60314 22.61079 22.62857 22.64113 22.66251 22.66426 22.66922 22.68235 22.70577 22.72634 22.75825 22.79568 22.83757 31.53450 41.57957 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 O 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 -0.477794 -0.158049 -0.342310 -0.361365 -0.429352 -0.401327 -0.389214 -0.397710 -0.215836 -0.169083 0.349415 0.312040 0.286016 -0.548669 0.289451 -0.548915 -0.430210 -0.433030 -0.443245 -0.434347 -0.246080 0.224543 0.184529 0.181401 0.221879 0.218785 0.244394 0.207417 0.198495 0.197590 0.205552 0.191075 0.218630 0.209262 0.231350 0.233179 0.233030 0.232102 0.283160 0.236897 0.227393 0.239303 0.216460 0.353190 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 O N C C C C C C C C C C C C C C C C C C C -0.124604 -0.158049 0.066761 0.041915 0.033826 0.004585 0.013927 0.011995 -0.006574 -0.169083 0.349415 0.312040 0.286016 -0.084140 0.289451 -0.083782 -0.147050 -0.196132 -0.215852 -0.195045 -0.029620 0.00000 -4.78871960e-01 7.02999586e-01 9.14983441e-01 2.86204686e+02 2.90870904e+00 2.30519569e+02 1.52218963e+01 -1.95283856e-01 1.34592588e+02 -9.9455 -0.0004 0.0003 0.0004 5.3205 11.8109 27.0586 32.4293 38.7141 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6857 32.3688 38.6859 72.8166 87.2955 99.6629 136.8068 173.4932 179.4461 198.8013 221.7012 233.2136 289.7202 311.3941 332.9211 355.0639 397.3885 421.2427 435.0693 448.5251 448.9274 465.7900 483.3961 512.2170 528.6213 561.0585 568.6542 594.7832 639.0367 647.7205 676.8082 723.4034 738.9626 751.1413 777.6307 790.6501 802.1049 804.1488 837.9087 847.9400 852.7096 858.6173 863.4115 894.7533 900.7077 921.9234 955.7215 956.6037 967.9578 972.9992 990.4498 1009.3299 1011.9099 1019.7135 1038.9644 1048.1564 1057.8064 1083.4495 1103.2658 1116.9336 1119.4957 1142.3974 1149.3258 1151.5023 1156.9324 1175.4897 1185.0291 1202.7294 1212.2949 1220.9294 1233.5742 1250.2837 1258.3021 1263.0291 1266.6156 1276.4200 1288.7218 1294.6507 1314.1520 1321.5170 1333.1297 1341.0646 1350.6328 1358.2854 1370.9410 1376.8139 1385.3428 1400.1647 1416.9141 1445.4529 1453.6987 1455.1889 1460.5827 1462.9434 1465.6442 1467.0139 1469.6914 1475.9429 1482.3839 1510.7917 1602.4654 1609.4514 1621.5228 2863.4687 2869.5828 2912.7748 2936.1750 2968.9860 2986.4520 2987.4150 2987.8704 3001.0320 3030.4535 3033.0590 3034.4975 3040.1116 3047.5826 3050.4760 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