Gaussian 09 GINC-KIMIK2025 CBGUSER 000212670 EM64L-G09RevD.01 18-Nov-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 310.2408999999998 0 1 AuxInfo=1/0/N:23,22,9,20,21,7,8,14,15,24,25,12,13,5,6,16,17,18,19,10,11,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:2.3,4.3,5.3,10.2,11.2,12.3,13.3,20.3,21.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCCCCCC3C3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s10;s10;;s14;s3s14;s3s15;s3;s1;s12;s13;s20s21;s19;s18;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28330.inp" -scrdir="/scratch/" chk=000212670.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 000212670 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 11 19 11 16 17 18 5 6 10 11 7 26 27 8 28 29 9 30 31 9 32 33 34 35 12 13 20 36 21 37 15 16 38 39 17 40 41 42 43 44 45 24 46 47 23 25 48 22 49 22 50 51 52 53 54 25 1.3707 1.4831 1.2108 1.5023 1.5013 1.505 1.5498 1.5452 1.5265 1.5405 1.5329 1.1069 1.1088 1.5338 1.1101 1.1076 1.5332 1.1062 1.1097 1.5336 1.1085 1.1061 1.106 1.1068 1.407 1.4008 1.3953 1.0932 1.3993 1.0898 1.5395 1.5449 1.102 1.1016 1.5451 1.1015 1.1026 1.112 1.1035 1.1068 1.111 1.4458 1.1185 1.1202 1.5211 1.4464 1.1196 1.3994 1.0889 1.3964 1.0889 1.0877 1.0968 1.0962 1.1001 1.2064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 11 16 16 17 5 5 5 6 6 10 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 4 4 12 1 1 2 10 10 20 10 10 21 15 15 15 16 16 38 14 14 14 17 17 40 3 3 3 14 14 42 3 3 3 15 15 44 3 3 3 24 24 46 1 1 1 23 23 25 12 12 22 13 13 22 20 20 21 19 19 19 52 52 53 1 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 17 18 18 6 10 11 10 11 11 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 13 13 2 4 4 20 36 36 21 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 24 46 47 46 47 47 23 25 48 25 48 48 22 49 49 22 50 50 21 51 51 52 53 54 53 54 54 118.22 105.0272 110.9937 112.4367 109.9754 108.4517 108.7351 113.2986 109.3525 106.8963 112.2831 108.63 109.7212 110.1678 109.4565 106.4081 111.9704 109.4183 109.3331 109.7146 109.4778 106.7883 111.7111 109.5794 109.4834 110.0939 110.0331 105.765 111.453 109.6787 109.5662 110.058 110.0936 105.8361 110.9581 109.9497 109.8788 109.9973 109.8808 106.0598 119.1558 121.8861 118.9379 121.4998 110.4203 128.0721 120.5239 120.0804 119.3957 120.4273 120.5856 118.9868 105.7234 111.0578 111.5096 111.1616 111.0679 106.4099 105.9697 111.5539 111.2081 110.9341 110.9 106.358 108.277 106.0667 112.5119 110.6713 112.35 106.7891 108.316 112.4498 106.2786 112.1185 110.935 106.5997 110.2264 113.1731 107.4366 109.7117 109.2701 106.8855 103.3475 106.8035 107.9023 113.5782 112.9132 111.6052 120.2129 119.752 120.0345 120.3396 119.6294 120.031 119.5565 120.1906 120.2526 111.1156 111.3126 111.0231 108.566 107.4789 107.1725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A104 A105 A106 A107 18 19 18 19 24 25 24 25 25 24 25 24 12 10 12 10 -1 -1 -2 -2 179.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3891 180.5175 179.8948 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 19 19 11 11 11 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 13 13 4 4 12 12 10 10 36 36 10 10 37 37 16 16 16 38 38 38 39 39 39 15 15 15 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 3 3 3 46 46 46 47 47 47 1 1 1 25 25 25 48 48 48 12 12 49 49 13 13 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 11 11 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 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 19 19 19 19 19 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 2 4 23 25 48 14 42 43 14 42 43 15 44 45 15 44 45 24 46 47 24 46 47 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 12 13 12 13 12 13 1 2 1 2 1 2 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 20 36 20 36 21 37 21 37 22 49 22 49 22 50 22 50 17 40 41 17 40 41 17 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 1 23 48 1 23 48 1 23 48 52 53 54 52 53 54 52 53 54 21 51 21 51 20 51 20 51 -6.1495 172.9138 148.5238 -91.4039 28.7122 25.6796 -93.136 150.4566 -96.0756 145.1088 28.7014 -24.9786 -149.4445 94.2807 95.8307 -28.6352 -144.91 -178.0479 58.6733 -59.0764 64.6354 -58.6434 -176.3931 53.8618 -68.2345 175.8199 178.2591 56.1627 -59.7829 -65.8475 172.0562 56.1105 -54.4696 -176.3337 67.0357 -176.0164 62.1195 -54.511 64.8633 -57.0008 -173.6313 72.1515 -106.1947 -165.451 16.2028 -44.9279 136.7258 156.6839 -24.3306 36.5876 -144.427 -86.4238 92.5616 -54.8023 -177.0858 67.3375 66.4159 -55.8676 -171.4444 -176.9108 60.8057 -54.7711 56.1316 -66.002 178.2328 177.8257 55.692 -60.0731 -65.2905 172.5759 56.8107 54.9203 176.8318 -66.7966 176.9083 -61.1802 55.1914 -66.9033 55.0082 171.3798 -55.5594 -177.4431 66.1563 66.3551 -55.5286 -171.9292 -177.3556 60.7607 -55.6399 -178.871 1.1274 -0.4756 179.5229 178.8495 -0.986 0.4998 -179.3357 0.1657 179.9027 -179.8328 -0.0958 -0.2159 179.8691 179.6222 -0.2929 1.043 -119.7953 121.6443 -119.6384 119.5233 0.9628 121.8639 1.0256 -117.5349 -16.5745 99.2824 -141.4475 104.0394 -140.1037 -20.8337 -137.6822 -21.8252 97.4448 14.8294 139.4924 -101.4518 136.0681 -99.2689 19.7869 -105.9716 18.6914 137.7472 -52.9719 60.1174 -170.1093 71.9362 -174.9745 -45.2012 -171.2223 -58.1329 71.6403 174.826 -64.0405 55.2648 59.5024 -179.3641 -60.0588 -68.8606 52.2729 171.5782 0.1254 179.8993 -179.6109 0.163 -0.1009 -179.8746 179.8138 0.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18992 LenP2D= 58338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.48D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 68 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00109 0.00386 0.00395 0.00441 0.00472 0.00522 0.00536 0.00583 0.00658 0.00841 0.01672 0.01801 0.01851 0.01940 0.02041 0.02096 0.02110 0.02115 0.02128 0.02142 0.02165 0.02217 0.02404 0.02422 0.03369 0.03446 0.03780 0.03828 0.03882 0.03986 0.04032 0.04102 0.04195 0.04467 0.04593 0.04643 0.04727 0.04770 0.04866 0.05000 0.05054 0.05329 0.05451 0.05567 0.05651 0.05717 0.05793 0.05848 0.06055 0.06131 0.06379 0.06608 0.06832 0.06971 0.07298 0.07478 0.07971 0.08029 0.08070 0.08152 0.08185 0.08220 0.08360 0.08446 0.08683 0.08802 0.08948 0.09761 0.10416 0.11241 0.12009 0.12058 0.12232 0.13340 0.13949 0.14441 0.15367 0.15712 0.15785 0.15940 0.15982 0.16013 0.16030 0.16055 0.16122 0.17047 0.18631 0.18766 0.20331 0.21268 0.21512 0.21809 0.22017 0.22152 0.23356 0.24141 0.24759 0.25096 0.25531 0.26758 0.26965 0.27500 0.27840 0.28156 0.28743 0.28935 0.28965 0.29248 0.30049 0.30885 0.31420 0.31616 0.31632 0.31869 0.32208 0.32352 0.32445 0.32502 0.32670 0.32725 0.32827 0.32844 0.32920 0.32964 0.32994 0.33004 0.33059 0.33106 0.33316 0.33461 0.33519 0.33582 0.33680 0.33802 0.34041 0.34100 0.34402 0.34536 0.34583 0.34943 0.34959 0.35114 0.36420 0.37838 0.39138 0.41057 0.42065 0.42713 0.45822 0.45975 0.47145 0.49094 0.52202 0.88568 1.00846 RFO step: Lambda=-1.85819020D-08. 1 2 0.00038783 0.00000011 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.64019 2.87147 2.36827 2.82341 2.82673 2.82856 2.95451 2.94075 2.93591 2.92536 2.92222 2.09469 2.08599 2.92282 2.08626 2.09571 2.92150 2.09231 2.09256 2.92142 2.09588 2.09221 2.09223 2.09774 2.68675 2.67800 2.66516 2.07183 2.67289 2.06679 2.95684 2.95975 2.08882 2.08636 2.97358 2.08700 2.08595 2.09135 2.08587 2.08315 2.08970 2.78237 2.11557 2.09247 2.89997 2.77574 2.09178 2.67318 2.07161 2.66857 2.07144 2.07119 2.08569 2.08506 2.08300 2.33071 2.03207 1.80022 1.95055 1.97159 1.90456 1.90653 1.90586 1.97363 1.93730 1.83418 1.97413 1.86918 1.91380 1.91688 1.91402 1.87272 1.96043 1.92114 1.88306 1.92308 1.89232 1.88145 1.95123 1.90465 1.90507 1.92391 1.91551 1.86118 1.94494 1.91199 1.90635 1.91401 1.92560 1.85895 1.93438 1.92390 1.90956 1.92489 1.90441 1.86527 2.07827 2.14142 2.06339 2.14324 1.94590 2.19286 2.11268 2.08811 2.08228 2.10853 2.10070 2.07395 1.81184 1.93460 1.96391 1.92992 1.95027 1.87424 1.82710 1.94924 1.94546 1.93248 1.93850 1.87233 1.85843 1.88215 1.93728 1.91454 1.98688 1.88221 1.86745 1.92869 1.88561 1.97685 1.92039 1.88317 1.96942 1.97422 1.87323 1.88411 1.89817 1.86045 1.83824 1.90918 1.86162 1.98575 1.94942 1.91385 2.09858 2.08823 2.09637 2.10233 2.08656 2.09429 2.08078 2.10201 2.10040 1.91495 1.92104 1.92890 1.90188 1.89351 1.90310 3.11460 3.14860 3.16681 3.16285 -0.10171 2.99031 2.69086 -1.45161 0.61704 0.68200 -1.37177 2.85326 -1.44103 2.78839 0.73023 -0.61371 -2.77322 1.45343 1.49504 -0.66447 -2.72100 -3.07480 1.06312 -0.98397 1.18749 -0.95777 -3.00486 0.93412 -1.18015 3.07643 3.09983 0.98557 -1.04103 -1.18628 2.98264 0.95603 -0.95484 -3.10463 1.12982 -3.08046 1.05294 -0.99581 1.14637 -1.00342 -3.05216 1.05265 -2.07268 -3.10602 0.05183 -0.99030 2.16755 2.79907 -0.39381 0.69863 -2.49424 -1.44072 1.64960 -0.94691 -3.07975 1.17562 1.14016 -0.99268 -3.02049 -3.08911 1.06124 -0.96657 0.99483 -1.12639 3.12682 -3.13965 1.02231 -1.00767 -1.08441 3.07755 1.04758 0.94295 3.07899 -1.15786 3.06472 -1.08243 0.96390 -1.17355 0.96249 3.00882 -0.96766 -3.10313 1.13621 1.15239 -0.98307 -3.02692 -3.08850 1.05922 -0.98462 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0.00013 0.00017 0.00021 0.00029 0.00033 0.00037 -0.00038 -0.00023 -0.00024 -0.00052 -0.00037 -0.00038 0.00004 0.00002 -0.00001 0.00009 0.00007 0.00004 0.00017 0.00015 0.00012 -0.00012 -0.00008 -0.00010 -0.00020 -0.00016 -0.00018 -0.00013 -0.00009 -0.00011 0.00014 0.00000 0.00016 0.00002 0.00002 -0.00012 0.00004 -0.00011 0.00011 -0.00004 0.00016 0.00002 0.00004 0.00003 0.00001 0.00011 0.00009 0.00008 0.00005 0.00003 0.00001 0.00012 0.00015 0.00012 0.00006 0.00009 0.00006 0.00010 0.00012 0.00009 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00004 -0.00005 -0.00007 -0.00008 -0.00003 -0.00006 -0.00006 -0.00002 -0.00005 -0.00005 -0.00025 -0.00007 -0.00011 0.00006 0.00024 0.00013 0.00010 -0.00001 0.00004 0.00004 -0.00013 -0.00014 -0.00003 -0.00009 0.00009 0.00003 0.00056 0.00065 0.00073 0.00071 0.00079 0.00088 0.00068 0.00076 0.00084 -0.00051 -0.00043 -0.00047 -0.00055 -0.00047 -0.00051 -0.00058 -0.00051 -0.00055 -0.00046 -0.00045 -0.00058 -0.00056 -0.00055 -0.00069 -0.00057 -0.00056 -0.00069 0.00043 0.00034 0.00057 0.00032 0.00023 0.00046 0.00030 0.00020 0.00044 0.00001 0.00000 0.00001 0.00012 0.00011 0.00012 -0.00015 -0.00016 -0.00015 0.00003 -0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00002 0.00007 2.64013 2.87176 2.36830 2.82335 2.82673 2.82853 2.95447 2.94074 2.93599 2.92542 2.92228 2.09468 2.08597 2.92287 2.08624 2.09572 2.92152 2.09230 2.09253 2.92146 2.09588 2.09221 2.09222 2.09774 2.68678 2.67798 2.66516 2.07183 2.67292 2.06679 2.95685 2.95980 2.08881 2.08637 2.97366 2.08702 2.08595 2.09133 2.08587 2.08315 2.08970 2.78240 2.11557 2.09246 2.89990 2.77573 2.09177 2.67318 2.07161 2.66858 2.07145 2.07118 2.08571 2.08506 2.08299 2.33070 2.03209 1.80023 1.95063 1.97170 1.90453 1.90661 1.90593 1.97364 1.93718 1.83418 1.97417 1.86923 1.91382 1.91685 1.91395 1.87272 1.96040 1.92111 1.88309 1.92309 1.89234 1.88147 1.95120 1.90465 1.90506 1.92393 1.91550 1.86120 1.94489 1.91204 1.90634 1.91398 1.92562 1.85896 1.93439 1.92391 1.90956 1.92490 1.90437 1.86529 2.07821 2.14149 2.06337 2.14333 1.94578 2.19289 2.11271 2.08808 2.08229 2.10853 2.10068 2.07396 1.81179 1.93463 1.96396 1.92980 1.95037 1.87423 1.82708 1.94918 1.94550 1.93245 1.93863 1.87227 1.85834 1.88226 1.93730 1.91452 1.98689 1.88219 1.86747 1.92871 1.88570 1.97679 1.92042 1.88308 1.96947 1.97403 1.87334 1.88407 1.89820 1.86048 1.83810 1.90914 1.86147 1.98579 1.94961 1.91391 2.09857 2.08824 2.09637 2.10234 2.08655 2.09429 2.08077 2.10200 2.10042 1.91499 1.92106 1.92885 1.90185 1.89352 1.90312 3.11477 3.14870 3.16699 3.16282 -0.10145 2.99042 2.69063 -1.45190 0.61673 0.68224 -1.37152 2.85346 -1.44097 2.78846 0.73025 -0.61359 -2.77305 1.45364 1.49533 -0.66414 -2.72063 -3.07518 1.06289 -0.98421 1.18697 -0.95815 -3.00524 0.93416 -1.18012 3.07642 3.09993 0.98564 -1.04100 -1.18611 2.98279 0.95615 -0.95496 -3.10470 1.12972 -3.08067 1.05277 -0.99599 1.14624 -1.00351 -3.05227 1.05279 -2.07268 -3.10586 0.05186 -0.99028 2.16744 2.79911 -0.39392 0.69874 -2.49428 -1.44055 1.64961 -0.94687 -3.07973 1.17563 1.14027 -0.99259 -3.02042 -3.08906 1.06127 -0.96656 0.99496 -1.12624 3.12694 -3.13959 1.02239 -1.00761 -1.08431 3.07768 1.04767 0.94290 3.07897 -1.15786 3.06467 -1.08245 0.96391 -1.17357 0.96250 3.00886 -0.96771 -3.10320 1.13614 1.15236 -0.98313 -3.02698 -3.08852 1.05917 -0.98468 -3.11512 0.04282 0.01107 -3.11417 3.11246 -0.03478 -0.01314 3.12281 -0.00099 3.13801 3.12430 -0.01988 0.00520 -3.13783 -3.13083 0.00933 0.09931 -1.99252 2.19661 -1.97297 2.21838 0.12433 2.21112 0.11928 -1.97477 -0.48233 1.54996 -2.62266 1.59327 -2.65762 -0.54706 -2.60324 -0.57095 1.53962 0.31240 2.44197 -1.73210 2.41539 -1.73822 0.37090 -1.78948 0.34009 2.44921 -1.26437 0.78300 2.98297 0.92525 2.97262 -1.11061 2.93168 -1.30414 0.89583 -3.12507 -1.03233 1.07080 1.06750 -3.12295 -1.01981 -1.11108 0.98166 3.08479 -0.00720 3.13737 3.13699 -0.00162 0.00513 -3.13944 -3.13502 0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.002259 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.831074e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 23 23 24 11 19 11 16 17 18 5 6 10 11 7 26 27 8 28 29 9 30 31 9 32 33 34 35 12 13 20 36 21 37 15 16 38 39 17 40 41 42 43 44 45 24 46 47 23 25 48 22 49 22 50 51 52 53 54 25 1.3971 1.5195 1.2532 1.4941 1.4958 1.4968 1.5635 1.5562 1.5536 1.548 1.5464 1.1085 1.1039 1.5467 1.104 1.109 1.546 1.1072 1.1073 1.5459 1.1091 1.1072 1.1072 1.1101 1.4218 1.4171 1.4103 1.0964 1.4144 1.0937 1.5647 1.5662 1.1054 1.1041 1.5736 1.1044 1.1038 1.1067 1.1038 1.1024 1.1058 1.4724 1.1195 1.1073 1.5346 1.4689 1.1069 1.4146 1.0962 1.4121 1.0962 1.096 1.1037 1.1034 1.1023 1.2334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 11 16 16 17 5 5 5 6 6 10 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 4 4 12 1 1 2 10 10 20 10 10 21 15 15 15 16 16 38 14 14 14 17 17 40 3 3 3 14 14 42 3 3 3 15 15 44 3 3 3 24 24 46 1 1 1 23 23 25 12 12 22 13 13 22 20 20 21 19 19 19 52 52 53 1 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 17 18 18 6 10 11 10 11 11 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 12 13 13 2 4 4 20 36 36 21 37 37 16 38 39 38 39 39 17 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 24 46 47 46 47 47 23 25 48 25 48 48 22 49 49 22 50 50 21 51 51 52 53 54 53 54 54 116.4292 103.1448 111.7585 112.9637 109.1232 109.2358 109.1978 113.0804 110.9991 105.0908 113.1095 107.0959 109.6528 109.8292 109.6652 107.2992 112.3246 110.0732 107.8914 110.1846 108.4221 107.7992 111.7971 109.1282 109.1527 110.2318 109.7507 106.6379 111.4367 109.5491 109.2256 109.6644 110.3286 106.5101 110.832 110.2315 109.4098 110.2881 109.1147 106.8719 119.0758 122.6944 118.2235 122.7989 111.4916 125.6418 121.0479 119.6399 119.3058 120.8096 120.361 118.8287 103.8106 110.8443 112.5239 110.5761 111.7424 107.3862 104.6849 111.6834 111.4668 110.7228 111.0679 107.2765 106.48 107.8393 110.998 109.6953 113.8398 107.8424 106.9971 110.5057 108.0376 113.2651 110.0302 107.8979 112.8392 113.1143 107.3282 107.9514 108.7574 106.5958 105.3232 109.3877 106.6627 113.7752 111.6933 109.6555 120.2397 119.6468 120.1134 120.4548 119.551 119.9941 119.2197 120.4363 120.3438 109.7187 110.0674 110.518 108.9698 108.4903 109.0395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 18 19 18 24 25 24 25 24 25 12 10 12 -1 -1 -2 178.4533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.4017 181.4446 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 19 19 11 11 11 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 13 13 4 4 12 12 10 10 36 36 10 10 37 37 16 16 16 38 38 38 39 39 39 15 15 15 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 3 3 3 46 46 46 47 47 47 1 1 1 25 25 25 48 48 48 12 12 49 49 13 13 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 11 11 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 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 19 19 19 19 19 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 2 4 23 25 48 14 42 43 14 42 43 15 44 45 15 44 45 24 46 47 24 46 47 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 12 13 12 13 12 13 1 2 1 2 1 2 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 20 36 20 36 21 37 21 37 22 49 22 49 22 50 22 50 17 40 41 17 40 41 17 40 41 3 42 43 3 42 43 3 42 43 3 44 45 3 44 45 3 44 45 1 23 48 1 23 48 1 23 48 52 53 54 52 53 54 52 53 54 21 51 21 51 20 51 20 -5.8274 171.3319 154.1747 -83.1714 35.3538 39.0756 -78.5967 163.4797 -82.565 159.7627 41.8391 -35.1633 -158.894 83.2752 85.6596 -38.0711 -155.9019 -176.1731 60.9123 -56.3771 68.0382 -54.8764 -172.1659 53.521 -67.6174 176.2667 177.6075 56.4691 -59.6469 -67.969 170.8926 54.7767 -54.7083 -177.8821 64.7337 -176.4975 60.3288 -57.0554 65.682 -57.4917 -174.876 60.3123 -118.756 -177.9619 2.9698 -56.7401 124.1916 160.3748 -22.5635 40.0287 -142.9096 -82.5469 94.5148 -54.2541 -176.4567 67.3583 65.3262 -56.8764 -173.0614 -176.9928 60.8046 -55.3804 56.9998 -64.5374 179.1537 -179.8889 58.5739 -57.7351 -62.1319 176.3309 60.0219 54.0271 176.4134 -66.3405 175.5953 -62.0185 55.2276 -67.2397 55.1465 172.3926 -55.4428 -177.7961 65.1002 66.0274 -56.3259 -173.4296 -176.9578 60.6889 -56.4148 -178.4693 2.4577 0.6408 -178.4322 178.3172 -1.9997 -0.7587 178.9244 -0.0595 179.7927 179.0166 -1.1313 0.2994 -179.7793 -179.3885 0.5328 5.6578 -114.2001 125.8145 -113.0835 127.0586 7.0733 126.6489 6.791 -113.1944 -27.6064 88.831 -150.2403 91.3191 -152.2435 -31.3148 -149.1213 -32.6839 88.2449 17.9252 139.9406 -99.2086 138.4239 -99.5607 21.2902 -102.4973 19.518 140.3689 -72.4676 44.8435 170.8786 52.9941 170.3052 -63.6597 167.9559 -74.733 51.3021 -179.0538 -59.1483 61.352 61.1562 -178.9383 -58.4381 -63.6515 56.254 176.7542 -0.4143 179.759 179.7342 -0.0925 0.2964 -179.8768 -179.6246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:23,22,9,20,21,7,8,14,15,24,25,12,13,5,6,16,17,18,19,10,11,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:2.3,4.3,5.3,10.2,11.2,12.3,13.3,20.3,21.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCCCCCC3C3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s10;s10;;s14;s3s14;s3s15;s3;s1;s12;s13;s20s21;s19;s18;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3478651 0.1486994 0.1180287 -9.93800 -9.92363 -9.91260 -9.91012 -9.90159 -9.90134 -9.90129 -9.90100 -9.90025 -9.89921 -9.89666 -9.89504 -9.89060 -9.88809 -9.88805 -9.88724 -9.88495 -9.88339 -9.88297 -9.88117 -1.02612 -0.94305 -0.83819 -0.79262 -0.76227 -0.73586 -0.71364 -0.70328 -0.67873 -0.67202 -0.66662 -0.65307 -0.64628 -0.62355 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.6062 -1.1570 -0.4690 1.3878 -136.6437 -142.8346 -153.0299 2.9960 -9.8299 -1.5393 7.5257 1.3348 -8.8605 2.9960 -9.8299 -1.5393 -11.7030 -12.9013 -54.5018 -4.3105 -14.3476 0.1631 8.7604 -17.1517 -45.4233 -7.2080 -8174.5935 -3089.1939 -1189.4651 -422.3630 -258.7954 -355.2198 308.0980 -253.9563 297.4875 -1927.4804 -1645.9112 -760.9067 141.2857 -107.2233 -121.7966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:23,22,9,20,21,7,8,14,15,24,25,12,13,5,6,16,17,18,19,10,11,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:2.3,4.3,5.3,10.2,11.2,12.3,13.3,20.3,21.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCCCCCC3C3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s10;s10;;s14;s3s14;s3s15;s3;s1;s12;s13;s20s21;s19;s18;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493422 0.1351472 0.1107227 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 294 294 294 294 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18744 LenP2D= 57215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.09D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 289 290 291 292 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.92635374828 -1059.01877792168 -0.092424173395 -1059.29478600692 -0.276008085241 -1057.86406131993 1.430724686993 -1059.24903125114 -1.384969931210 -1059.42580606413 -0.176774812993 -1059.42632430602 -0.000518241894 -1059.42679380692 -0.000469500892 -1059.42696505208 -0.000171245160 -1059.42697147578 -0.000006423701 -1059.42708017899 -0.000108703211 -1059.42708906025 -0.000008881264 -1059.42708728391 0.000001776337 -1059.42708945452 -0.000002170605 -1059.42708949888 -0.000000044366 -1059.42708950397 -0.000000005081 -1059.42708950439 -0.000000000428 -1059.42708950446 -0.000000000065 -1059.42708950444 0.000000000019 -1059.42708950 19 1.054879130906e+03 -7.006616323984e+03 2.621777623369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. -2.38511297e-01 -4.55184363e-01 -1.84521197e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002878984 -0.008470889 -0.017157741 -0.001929817 0.029214030 0.059846550 -0.002871168 0.005041276 0.015668758 0.004267455 0.001731326 0.001183511 0.000531322 -0.000509994 0.009448498 -0.004861916 -0.002326820 -0.009207711 0.004433952 0.004412292 0.006189723 0.002235252 0.001923460 -0.005955373 0.007023533 0.003753748 -0.001010343 0.001739145 0.006614903 -0.002124808 0.007953853 -0.028111697 -0.039131785 0.000057524 0.005764922 0.006310352 0.004327326 -0.002444179 -0.006808272 -0.008812547 -0.003888463 0.005364257 0.004457656 -0.007401196 0.005388824 -0.001959668 0.001744827 -0.017031765 0.005481027 0.000893921 -0.014799422 -0.016341824 -0.002279485 -0.003718030 0.007710482 0.008485377 0.000202030 -0.005134436 0.000225783 0.007630886 0.000471966 -0.007574700 -0.005647702 -0.006459712 -0.007498364 0.002100234 -0.001259080 0.006416114 -0.008679629 -0.032693168 -0.007692294 0.008933459 0.030526817 0.017927597 -0.001735602 -0.000150378 -0.000783633 -0.001818539 -0.000322875 -0.000331843 -0.002209417 0.002603766 -0.001920503 0.002638197 0.002812702 0.001141882 0.001792796 0.000516367 -0.000765992 0.000738735 0.000000531 -0.001202549 -0.000983373 0.000032927 0.000035080 0.000929722 0.000110166 -0.000457499 -0.000979045 0.000868059 0.000987757 -0.000075559 -0.000391935 -0.002454152 -0.000319896 0.000166086 0.001697739 0.000747670 0.000360376 0.000054238 -0.002438933 -0.000057961 0.000967580 0.002141443 -0.001927985 -0.000801901 -0.000785605 0.000818029 -0.001516892 -0.000935951 0.000086731 0.000562958 0.000840437 -0.001400923 -0.001656294 0.003544223 0.002473336 0.003008120 -0.000421199 -0.003207571 0.003187710 -0.001818962 0.000252466 -0.001909344 0.003241604 0.000138041 0.000048267 0.000775512 0.004873430 -0.005816572 0.001130394 -0.003540698 -0.003570951 -0.005950370 -0.003026860 0.000342951 0.003943914 -0.000313223 -0.003996968 -0.002873761 -0.003876700 -0.004053893 0.000783196 -0.002726321 0.004105491 0.000675969 0.005040069 0.002005741 0.001821856 -0.001982610 -0.002858021 0.000606046 0.059846550 0.008802690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.44316172330 -1059.44317330976 -0.000011586465 -1059.44317321621 0.000000093555 -1059.44317335987 -0.000000143667 -1059.44317337348 -0.000000013606 -1059.44317337592 -0.000000002437 -1059.44317337629 -0.000000000376 -1059.44317337627 0.000000000021 -1059.44317337631 -0.000000000041 -1059.44317338 9 1.053860254390e+03 -6.914952847216e+03 2.576576317608e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800502 -18.756633 -13.986653 -10.021946 -9.981789 -9.942309 -9.929367 -9.917269 -9.913937 -9.909076 -9.906033 -9.905436 -9.905023 -9.904730 -9.903154 -9.903125 -9.900289 -9.895514 -9.891615 -9.891195 -9.889154 -9.887852 -9.887737 -9.885418 -9.882915 -1.001737 -0.924962 -0.844457 -0.784128 -0.755326 -0.730486 -0.708711 -0.698670 -0.674454 -0.667767 -0.663493 -0.650258 -0.644925 -0.623972 -0.593473 -0.568426 -0.554563 -0.538807 -0.528590 -0.518501 -0.515284 -0.511032 -0.489091 -0.465782 -0.458704 -0.439616 -0.430405 -0.426969 -0.419474 -0.417578 -0.411402 -0.397631 -0.396234 -0.387748 -0.384364 -0.380683 -0.376170 -0.371679 -0.369423 -0.362704 -0.355547 -0.352184 -0.342370 -0.338459 -0.330597 -0.328291 -0.321785 -0.320693 -0.314729 -0.311422 -0.303496 -0.303282 -0.298527 -0.296316 -0.293103 -0.292145 -0.273999 -0.273284 -0.262535 -0.258996 -0.254967 -0.232124 -0.228109 -0.225884 -0.223325 -0.212822 -0.163376 -0.052606 -0.037214 -0.026310 -0.010664 0.009023 0.071946 0.077051 0.085415 0.088806 0.090881 0.096624 0.097896 0.101083 0.111185 0.114586 0.116197 0.117016 0.118049 0.122392 0.126913 0.130155 0.132922 0.134305 0.140219 0.141813 0.146284 0.149852 0.158852 0.160830 0.163066 0.167945 0.169472 0.172468 0.177092 0.183241 0.185967 0.187442 0.190750 0.192122 0.194020 0.197695 0.201882 0.205947 0.207634 0.214682 0.216367 0.224424 0.226810 0.233642 0.235120 0.238193 0.241504 0.250710 0.254011 0.257716 0.261288 0.264683 0.266942 0.273162 0.279381 0.282649 0.283729 0.286353 0.288316 0.290510 0.298957 0.305971 0.308684 0.311681 0.320253 0.325023 0.329539 0.335793 0.342354 0.347873 0.350794 0.361738 0.362217 0.375489 0.376979 0.382754 0.385533 0.388936 0.390978 0.400766 0.401155 0.407694 0.410950 0.415356 0.416818 0.425148 0.428997 0.430382 0.434264 0.440665 0.449254 0.457502 0.458029 0.466523 0.475667 0.484995 0.493013 0.496564 0.505355 0.509036 0.516225 0.529416 0.539547 0.545748 0.550228 0.565371 0.577378 0.579048 0.586959 0.602287 0.606453 0.612076 0.626976 0.639604 0.644591 0.661769 0.670319 0.695390 0.698960 0.708744 0.717897 0.723715 0.773307 0.786124 0.806928 0.827818 0.839331 0.851126 0.862685 0.871677 0.881063 0.899863 0.905141 0.906118 0.908903 0.923904 0.930048 0.950121 0.953475 0.964041 0.973279 0.982467 0.991415 1.002002 1.003500 1.015730 1.022020 1.038520 1.052078 1.060143 1.064909 1.074463 1.079214 1.088905 1.098502 1.103736 1.119223 1.127485 1.139992 1.147669 1.158071 1.162342 1.174728 1.179498 1.183165 1.188706 1.208073 1.223858 1.225050 1.240047 1.271215 1.280438 1.296384 1.309836 1.335401 1.364647 1.375669 1.389458 1.436062 1.469251 1.501700 1.509973 1.521165 1.544890 1.758655 1.840935 22.326934 22.381384 22.488056 22.501247 22.526485 22.561549 22.567070 22.584541 22.604809 22.614988 22.617658 22.630962 22.641723 22.657702 22.670824 22.685186 22.685910 22.692480 22.706923 22.761781 22.789713 22.871090 31.537991 41.544539 41.599210 29.114888 29.116347 22.049422 15.955744 15.960093 15.958106 15.956938 15.954567 15.958035 15.950297 15.957815 15.955327 15.955485 15.956082 15.953284 15.954383 15.954008 15.956038 15.956758 15.958427 15.957073 15.957736 15.958283 15.958421 15.957814 2.473561 2.797706 1.661171 1.441074 1.411803 1.607552 1.482454 1.483218 1.550663 1.657418 1.465612 1.599457 1.436415 1.572482 1.583623 1.502187 1.380486 1.578073 1.515266 1.454708 1.386575 1.438371 1.429767 1.021975 1.218188 1.109622 1.167249 1.112656 1.302990 1.107409 1.610295 1.682060 1.155251 1.384426 1.123339 1.142805 1.233784 1.201604 1.229628 1.335673 1.093974 1.215804 1.248529 1.351465 1.359089 1.146652 1.311812 1.435650 1.192042 1.268299 1.481128 1.555012 1.256475 1.527241 1.297682 1.261890 1.132683 1.156350 1.415851 2.185892 1.477025 1.553896 1.370617 1.498775 1.282176 1.726661 1.757493 1.978382 1.387261 1.729570 1.841511 1.510387 1.142067 1.362085 1.224152 1.605340 1.417442 1.201631 1.211698 1.272204 1.149735 1.183066 1.205277 1.291024 1.080270 1.198379 1.224012 1.152293 1.259290 1.446655 1.180747 1.339655 1.317715 1.084958 1.517149 1.262072 1.419600 1.388024 1.319869 1.372167 1.369825 1.367896 1.319827 1.408320 1.367176 1.443452 1.477246 1.374280 1.496657 1.301278 1.351688 1.329391 1.399983 1.334388 1.257796 1.334875 1.319021 1.475738 1.520272 1.482331 1.472179 1.389370 1.406231 1.404568 1.374831 1.520690 1.519959 1.358661 1.287975 1.500020 1.443268 1.249092 1.576834 1.477065 1.731493 1.515692 1.691729 1.633349 1.506290 1.577731 1.571579 1.714160 1.558736 1.711843 1.687588 1.832349 1.702240 1.898908 1.813798 1.761101 1.751663 1.939250 1.897125 2.119337 2.223903 2.116304 2.211751 2.041560 2.067550 2.582416 2.138816 2.177153 2.095686 1.969517 2.032124 1.865533 1.833007 1.991556 2.239017 2.105407 1.987736 2.634274 2.212541 2.016753 1.967643 1.926675 1.918441 1.920424 2.004360 2.115164 1.732800 2.140720 2.218312 2.241817 2.316510 2.681794 2.083544 1.949149 1.991933 1.964126 1.705706 2.201516 2.458081 2.229960 2.322308 2.263137 2.455147 2.550278 2.336833 2.619436 2.856939 2.731473 2.951717 2.951868 2.920587 3.051113 2.819788 3.003934 2.853294 2.866943 2.972113 3.013273 2.860873 3.126968 3.015795 3.032173 2.962298 3.008936 3.037695 3.024233 3.061614 2.794215 3.021899 2.659040 2.779392 2.618701 2.692216 2.647642 2.691208 2.616019 2.709854 2.641904 2.728052 2.658202 2.814515 2.733566 2.751370 2.748790 2.800883 2.753551 2.781004 2.904006 2.796877 3.091852 2.977376 3.041399 2.912677 2.975998 2.857570 2.914760 2.873362 3.285869 3.151781 2.845080 3.995566 3.029729 5.158481 5.452032 57.406795 57.385666 57.401828 57.411361 57.416823 57.406807 57.404872 57.407998 57.408842 57.397358 57.396892 57.384450 57.401481 57.379844 57.397215 57.378736 57.373124 57.385355 57.392613 57.402245 57.382191 57.448941 80.072713 105.846615 105.836684 1.053860254390D+03 PT61244.400S 2017-11-18T11:00:15.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13237 0.85923 0.94742 0.90903 1.15028 1.12023 1.16538 0.35953 0.31111 0.30453 1.13242 0.85921 0.96898 0.84507 1.11884 1.16451 1.13495 0.38421 0.33157 0.27048 1.15960 0.83065 0.84980 0.75995 0.88181 0.93316 1.14117 0.05718 0.11195 0.36125 1.17428 0.81370 0.71888 0.61610 0.87155 0.84384 0.89941 -0.01903 -0.02611 -0.04604 1.17429 0.81412 0.72185 0.65158 0.86879 0.90284 0.89165 0.10592 0.17590 0.16924 1.17425 0.81414 0.71879 0.67351 0.90271 0.90046 0.86977 0.14465 0.13011 0.14795 1.17426 0.81423 0.72092 0.63477 0.88773 0.90035 0.88235 0.12511 0.17572 0.11124 1.17426 0.81419 0.72025 0.64347 0.87433 0.89382 0.90043 0.09473 0.17543 0.14559 1.17428 0.81426 0.72309 0.61447 0.88661 0.91651 0.86164 0.14336 0.19752 0.05931 1.17437 0.81374 0.75303 0.41338 0.84782 0.87091 0.87687 -0.02363 -0.07290 -0.10126 1.17456 0.81372 0.80204 0.28821 0.77614 0.88026 0.81228 0.13572 0.08841 0.08296 1.17433 0.81395 0.75045 0.55241 0.85398 0.90720 0.87705 0.11180 0.17616 0.18524 1.17433 0.81396 0.74983 0.55748 0.86567 0.88572 0.88498 0.19021 0.07721 0.20722 1.17429 0.81423 0.72648 0.60604 0.87959 0.87703 0.91006 0.13025 0.13920 0.22273 1.17429 0.81423 0.72758 0.60196 0.85242 0.90347 0.91209 0.06532 0.16751 0.21338 1.17436 0.81418 0.73517 0.61845 0.81109 0.88837 0.92492 0.10319 0.14692 0.19051 1.17435 0.81414 0.73349 0.63980 0.89768 0.80304 0.92665 0.14409 0.08894 0.19372 1.17431 0.81416 0.73625 0.64344 0.88960 0.87472 0.89208 0.13142 0.11529 0.16255 1.17439 0.81404 0.74674 0.58336 0.82157 0.79101 0.96794 0.05074 0.06281 0.07781 1.17437 0.81406 0.75339 0.52776 0.86231 0.88362 0.87998 0.18417 0.02462 0.16930 1.17437 0.81406 0.75309 0.53060 0.85160 0.89721 0.87514 0.09290 0.16659 0.11979 1.17437 0.81411 0.75486 0.52387 0.86468 0.89291 0.86743 0.14964 0.12415 0.05976 1.17421 0.81429 0.72840 0.69367 0.93583 0.92889 0.86496 0.21564 0.22097 0.13914 1.17449 0.81365 0.75213 0.29228 0.93828 0.80706 0.81940 0.05282 0.18061 0.18534 1.17441 0.81371 0.74527 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13245 0.85917 0.95204 0.92149 1.12933 1.13885 1.13302 0.35880 0.34498 0.29966 1.13251 0.85914 0.97259 0.86548 1.12311 1.13928 1.11837 0.39259 0.34385 0.29412 1.15955 0.83071 0.84667 0.75231 0.88425 0.98298 1.10242 0.04240 0.15033 0.31316 1.17434 0.81373 0.71804 0.62992 0.85854 0.83390 0.89691 -0.00536 -0.03354 -0.02063 1.17431 0.81414 0.72223 0.65417 0.87469 0.90025 0.87931 0.11751 0.16613 0.15209 1.17427 0.81415 0.71884 0.68018 0.88913 0.89666 0.87903 0.12933 0.14055 0.15378 1.17428 0.81423 0.72088 0.64040 0.87924 0.89814 0.88333 0.11532 0.17688 0.12138 1.17429 0.81419 0.71996 0.64998 0.87504 0.89009 0.89251 0.10915 0.17150 0.13168 1.17430 0.81427 0.72290 0.62245 0.88326 0.91534 0.85464 0.14629 0.19443 0.06080 1.17442 0.81379 0.75102 0.44535 0.83864 0.84881 0.88252 0.00710 -0.04368 -0.13932 1.17467 0.81374 0.80228 0.31596 0.77536 0.85207 0.79337 0.13082 0.09115 0.06752 1.17437 0.81399 0.75155 0.55494 0.84334 0.89084 0.88509 0.11119 0.16154 0.18080 1.17437 0.81399 0.75001 0.57476 0.85349 0.86866 0.89459 0.17883 0.08243 0.21904 1.17433 0.81426 0.72602 0.61151 0.87821 0.86625 0.90223 0.15888 0.13511 0.20476 1.17433 0.81425 0.72572 0.61614 0.86048 0.89513 0.89143 0.12189 0.16195 0.17392 1.17437 0.81417 0.73508 0.62601 0.81429 0.89269 0.91224 0.10184 0.19328 0.16720 1.17436 0.81414 0.73376 0.64377 0.92356 0.78498 0.91301 0.18889 0.07611 0.18184 1.17430 0.81418 0.73580 0.64274 0.87186 0.90549 0.87758 0.11282 0.13057 0.14515 1.17444 0.81403 0.74632 0.59070 0.79718 0.80078 0.95778 0.05499 0.08139 0.06155 1.17441 0.81410 0.75318 0.53922 0.84973 0.86921 0.88782 0.18334 0.04808 0.15095 1.17441 0.81409 0.75316 0.53730 0.83905 0.88060 0.88525 0.10344 0.16255 0.10441 1.17442 0.81415 0.75481 0.53810 0.85133 0.87996 0.87285 0.16740 0.14003 0.04162 1.17423 0.81431 0.72744 0.70254 0.93561 0.92624 0.85514 0.21179 0.22091 0.13343 1.17454 0.81372 0.75269 0.33074 0.91891 0.79062 0.82086 0.04559 0.18055 0.19199 1.17446 0.81378 0.74609 0.31194 0.91877 0.83517 0.80991 0.00656 0.16636 0.19082 0.51270 0.27636 0.51437 0.25701 0.51277 0.25510 0.51357 0.29574 0.51456 0.28981 0.51290 0.25805 0.51405 0.27472 0.51476 0.28935 0.51522 0.28317 0.51366 0.29839 0.51428 0.22990 0.51909 0.23040 0.51651 0.25617 0.51446 0.26563 0.51508 0.26922 0.51659 0.24605 0.51668 0.26282 0.51685 0.25756 0.51365 0.23498 0.51742 0.25741 0.50759 0.26891 0.50948 0.25036 0.50630 0.23255 0.51639 0.25857 0.51644 0.25945 0.51581 0.25872 0.50741 0.26848 0.50915 0.26345 0.50802 0.25237 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269795 -0.241057 -0.064786 0.134132 -0.454831 -0.475922 -0.424074 -0.428376 -0.388675 0.421350 0.183049 -0.367651 -0.410173 -0.471555 -0.435231 -0.431171 -0.434412 -0.410494 -0.079169 -0.270048 -0.254267 -0.234668 -0.701642 -0.020201 0.026143 0.210941 0.228621 0.232125 0.190687 0.195627 0.229054 0.211222 0.195886 0.201615 0.187951 0.255826 0.250508 0.227319 0.219909 0.215700 0.237364 0.220503 0.225586 0.251376 0.225167 0.223492 0.240158 0.261142 0.225039 0.224110 0.225472 0.224108 0.227399 0.239615 0.00000 -2.31169958e-01 -5.00207119e-01 -2.38331011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5876 -1.2714 -0.6058 1.5260 -136.3745 -144.3982 -151.1774 4.5057 -9.3154 -1.4490 7.6089 -0.4148 -7.1940 4.5057 -9.3154 -1.4490 -12.2831 -8.0211 -45.4127 -7.1253 -18.7722 6.0670 8.5375 -16.8345 -44.1631 -11.0178 -8989.8765 -3000.0574 -1264.6750 -368.4806 -327.6083 -346.3399 291.5372 -296.2713 285.8412 -2065.9794 -1803.1316 -746.9167 167.3469 -133.3183 -119.3921 0 -1059.4431734 3.414E-9 1.147E-5 5.6569988,-0.3084278,-5.3485709,3.3498794,-6.9257856,-1.0772638 C01 [X(C22H29N1O2)] -0.23117 -0.5002071 -0.238331 @ 0.000039737 -0.000051157 0.000012455 -0.000002177 -0.000006744 0.000008163 -0.000000149 -0.000009684 0.000039765 0.000009852 0.000002466 0.000002148 -0.000011682 -0.000015802 -0.000009594 -0.000001966 -0.000006831 0.000008275 0.000006776 0.000006289 0.000015783 0.000001900 0.000001721 -0.000000973 0.000004457 0.000000639 0.000008273 -0.000010303 -0.000018967 -0.000009712 -0.000000029 0.000028581 -0.000012373 0.000000157 -0.000011200 0.000005176 0.000000078 -0.000001681 0.000006805 0.000006448 -0.000000142 -0.000006520 0.000002543 0.000009371 0.000002829 0.000006523 0.000012208 -0.000031080 -0.000016018 0.000021918 -0.000016019 -0.000019138 0.000022195 -0.000025432 -0.000041261 0.000060264 -0.000008678 -0.000005221 0.000003928 -0.000004087 -0.000003499 -0.000001881 0.000003602 -0.000007252 0.000002006 -0.000007529 0.000012103 -0.000014044 0.000007250 0.000027938 0.000000439 -0.000002392 0.000001419 -0.000005608 0.000002216 -0.000001199 -0.000002045 0.000004729 0.000001511 -0.000002090 0.000001102 -0.000001829 -0.000000120 0.000003598 -0.000001539 -0.000000241 0.000003714 -0.000003333 -0.000006421 0.000004259 0.000002200 -0.000009434 0.000002734 0.000002799 -0.000001901 0.000006142 0.000002225 -0.000004733 0.000003550 -0.000000859 -0.000008158 0.000004872 -0.000001850 -0.000008484 0.000004165 -0.000002892 -0.000000788 -0.000002476 -0.000002468 -0.000000884 0.000000372 -0.000005609 0.000005596 -0.000007244 -0.000002823 0.000003834 -0.000002215 -0.000001472 0.000000696 -0.000002973 -0.000006071 -0.000004933 -0.000001898 -0.000004646 0.000007482 0.000002008 -0.000000075 0.000005919 -0.000006347 0.000000842 -0.000000855 -0.000007365 0.000010685 0.000002648 -0.000005454 0.000000579 -0.000006053 -0.000002738 0.000006075 0.000004989 0.000001344 0.000008508 -0.000009428 0.000005827 -0.000004931 -0.000002034 -0.000002224 -0.000004472 0.000001548 -0.000003338 -0.000004856 0.000001776 0.000000880 0.000005884 0.000003575 -0.000000040 0.000004538 0.000001341 0.000004389 0.000003839 0.000000911 0.000002276 310.2408999999998 AuxInfo=1/0/N:23,22,9,20,21,7,8,14,15,24,25,12,13,5,6,16,17,18,19,10,11,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:2.3,4.3,5.3,10.2,11.2,12.3,13.3,20.3,21.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCCCCCC3C3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s10;s10;;s14;s3s14;s3s15;s3;s1;s12;s13;s20s21;s19;s18;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000212670 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:23,22,9,20,21,7,8,14,15,24,25,12,13,5,6,16,17,18,19,10,11,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:2.3,4.3,5.3,10.2,11.2,12.3,13.3,20.3,21.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCCCCCC3C3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s10;s10;;s14;s3s14;s3s15;s3;s1;s12;s13;s20s21;s19;s18;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31854.inp" -scrdir="/scratch/" chk=000212670-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 000212670 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000414 0.000093 0.103246 0.023538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.514875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2225.0730986805 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:23,22,9,20,21,7,8,14,15,24,25,12,13,5,6,16,17,18,19,10,11,4,3,2,1/E:(4,5)(6,7)(8,9)(12,13)(14,15)(16,17)/CRV:2.3,4.3,5.3,10.2,11.2,12.3,13.3,20.3,21.3,24.1/rA:54OO1NCCCCCCC3C3C3C3CCCCCCC3C3C3CC2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s1s2s4;s10;s10;;s14;s3s14;s3s15;s3;s1;s12;s13;s20s21;s19;s18;s19s24;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3493422 0.1351472 0.1107227 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= 21736 NPrTT= 109423 LenC2= 18744 LenP2D= 57215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.09D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 287 288 289 293 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.95977700016 -1059.00326479871 -0.043487798550 -1059.25117614809 -0.247911349383 -1058.17664248910 1.074533658987 -1059.33829256539 -1.161650076283 -1059.44056347258 -0.102270907195 -1059.44253729470 -0.001973822117 -1059.44281347881 -0.000276184106 -1059.44288642244 -0.000072943628 -1059.44290060450 -0.000014182068 -1059.44298334850 -0.000082743994 -1059.44299067202 -0.000007323524 -1059.44298599648 0.000004675544 -1059.44299173413 -0.000005737654 -1059.44299195558 -0.000000221452 -1059.44299195960 -0.000000004020 -1059.44299195985 -0.000000000248 -1059.44299196003 -0.000000000178 -1059.44299196000 0.000000000032 -1059.44299196 19 1.053861229387e+03 -6.914953915542e+03 2.576576595514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 740000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.47D+02 5.89D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.57D+02 3.18D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 5.62D-01 6.06D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 1.46D-04 7.70D-04. 83 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.36D-08 8.50D-06. 4 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.40D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.36D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 738 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.571 -32.183 223.186 -7.910 -4.807 203.522 445.584 -70.020 363.307 -24.278 -21.907 417.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9107.600S 2017-11-18T12:02:18.000+01:00 -18.80051 -18.75663 -13.98664 -10.02194 -9.98179 -9.94230 -9.92936 -9.91725 -9.91393 -9.90908 -9.90603 -9.90543 -9.90501 -9.90471 -9.90316 -9.90311 -9.90027 -9.89552 -9.89161 -9.89120 -9.88915 -9.88784 -9.88774 -9.88541 -9.88291 -1.00174 -0.92497 -0.84445 -0.78411 -0.75531 -0.73049 -0.70871 -0.69867 -0.67445 -0.66777 -0.66349 -0.65026 -0.64493 -0.62397 -0.59347 -0.56842 -0.55456 -0.53881 -0.52859 -0.51850 -0.51529 -0.51103 -0.48909 -0.46575 -0.45871 -0.43961 -0.43040 -0.42696 -0.41947 -0.41758 -0.41140 -0.39763 -0.39623 -0.38774 -0.38436 -0.38068 -0.37617 -0.37168 -0.36943 -0.36270 -0.35555 -0.35218 -0.34237 -0.33846 -0.33060 -0.32829 -0.32179 -0.32069 -0.31472 -0.31143 -0.30349 -0.30328 -0.29853 -0.29632 -0.29311 -0.29214 -0.27400 -0.27328 -0.26253 -0.25900 -0.25497 -0.23212 -0.22811 -0.22588 -0.22333 -0.21282 -0.16337 -0.05261 -0.03721 -0.02631 -0.01067 0.00903 0.07195 0.07708 0.08544 0.08882 0.09089 0.09664 0.09789 0.10109 0.11119 0.11460 0.11620 0.11702 0.11806 0.12240 0.12692 0.13016 0.13293 0.13431 0.14023 0.14181 0.14629 0.14986 0.15885 0.16084 0.16307 0.16795 0.16948 0.17246 0.17710 0.18326 0.18598 0.18746 0.19076 0.19213 0.19403 0.19770 0.20189 0.20595 0.20764 0.21470 0.21637 0.22443 0.22682 0.23365 0.23513 0.23820 0.24151 0.25070 0.25399 0.25774 0.26132 0.26470 0.26693 0.27316 0.27939 0.28266 0.28375 0.28635 0.28833 0.29051 0.29897 0.30598 0.30869 0.31169 0.32027 0.32503 0.32953 0.33582 0.34235 0.34787 0.35080 0.36176 0.36226 0.37549 0.37697 0.38280 0.38557 0.38894 0.39099 0.40076 0.40118 0.40772 0.41096 0.41537 0.41684 0.42517 0.42902 0.43039 0.43428 0.44068 0.44926 0.45752 0.45803 0.46651 0.47568 0.48503 0.49304 0.49656 0.50538 0.50905 0.51628 0.52941 0.53953 0.54576 0.55032 0.56542 0.57741 0.57907 0.58698 0.60232 0.60645 0.61208 0.62699 0.63961 0.64462 0.66175 0.67031 0.69545 0.69898 0.70877 0.71790 0.72377 0.77334 0.78616 0.80698 0.82782 0.83933 0.85110 0.86270 0.87168 0.88108 0.89989 0.90516 0.90612 0.90892 0.92393 0.93007 0.95015 0.95348 0.96403 0.97328 0.98247 0.99142 1.00201 1.00350 1.01574 1.02201 1.03851 1.05210 1.06014 1.06492 1.07447 1.07923 1.08891 1.09851 1.10373 1.11923 1.12748 1.13999 1.14767 1.15807 1.16234 1.17473 1.17950 1.18317 1.18871 1.20808 1.22388 1.22505 1.24004 1.27121 1.28045 1.29640 1.30983 1.33539 1.36465 1.37568 1.38945 1.43608 1.46925 1.50171 1.50997 1.52119 1.54489 1.75871 1.84094 22.32695 22.38138 22.48806 22.50125 22.52649 22.56156 22.56708 22.58455 22.60481 22.61499 22.61766 22.63096 22.64173 22.65770 22.67083 22.68519 22.68591 22.69249 22.70693 22.76179 22.78973 22.87109 31.53800 41.54454 41.59921 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.269784 -0.241200 -0.064804 0.134818 -0.454855 -0.476287 -0.424244 -0.428134 -0.388620 0.421241 0.183036 -0.367471 -0.410097 -0.471446 -0.435422 -0.431109 -0.434390 -0.410299 -0.079508 -0.270134 -0.254368 -0.234588 -0.701450 -0.020214 0.026121 0.210910 0.228596 0.232134 0.190720 0.195635 0.229073 0.211174 0.195857 0.201607 0.187918 0.255771 0.250513 0.227276 0.219898 0.215745 0.237401 0.220448 0.225556 0.251364 0.225170 0.223411 0.240123 0.261219 0.225055 0.224129 0.225459 0.224084 0.227370 0.239597 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.269784 -0.241200 -0.064804 0.134818 -0.015349 -0.053433 0.000465 -0.021104 0.000905 0.421241 0.183036 -0.111700 -0.159584 -0.024272 0.017723 0.014895 0.042143 0.053235 0.181711 -0.045080 -0.030239 -0.009129 -0.010398 -0.020214 0.026121 0.00000 3.05816064e-01 -3.73615187e-01 3.56888305e-01 2.89570934e+02 -3.21829952e+01 2.23185548e+02 -7.90993841e+00 -4.80672749e+00 2.03521902e+02 -21.9824 -17.8955 -3.9229 -0.0007 -0.0005 0.0003 3.2373 13.6824 27.0410 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1726 11.7946 26.1654 29.9203 39.0938 47.7350 54.4002 67.6162 81.5669 101.5580 113.8703 123.0836 135.1748 164.8697 183.4517 193.3398 215.8208 242.2256 254.5523 280.2543 290.6415 299.7867 318.2888 340.0111 348.1298 366.2682 379.2368 401.5504 407.3019 432.1632 468.4417 488.1610 517.0553 525.5514 547.6802 573.7358 616.5190 619.7073 626.1785 644.2724 697.9195 705.1033 738.3806 755.1765 761.1749 773.1345 786.4264 788.9303 823.9190 828.2404 837.0143 841.0377 853.0181 875.1411 895.4825 903.9653 905.3207 921.2554 930.3314 930.9359 939.6333 964.7807 977.6306 980.7106 990.4707 994.0238 1006.4663 1009.5345 1032.4884 1037.3017 1051.8685 1057.0804 1067.4916 1071.2975 1087.1286 1092.7039 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2.6804 3.3979 3.9538 2.3791 3.8253 3.8139 2.7242 4.1507 6.0775 3.3826 2.9661 3.1198 6.1347 1.7233 3.1935 2.0095 2.6840 2.5471 2.2032 1.9760 2.0052 2.3636 2.4077 2.0382 1.2685 3.5275 2.4533 2.1824 2.1582 1.9453 1.6554 1.5424 2.0513 1.8332 1.4005 2.0972 5.1326 1.3635 2.9688 2.6565 2.1490 2.0255 1.9038 1.8403 2.3433 1.7898 2.1454 1.4256 1.8825 2.3589 2.5452 1.7369 1.5733 1.8286 1.0724 2.8999 1.3135 1.9037 1.1490 2.0003 1.1838 1.2217 1.3515 1.3265 1.2972 1.2135 1.3474 1.5897 1.2349 1.3907 1.2942 1.3253 1.4994 1.3788 1.3812 1.4531 1.4716 1.4407 1.4243 6.0376 1.2147 2.2257 1.1017 1.0794 1.0802 1.0589 1.0841 1.0812 1.0839 1.0649 1.0751 1.0830 1.0955 2.0330 1.0915 5.9431 6.8384 8.9352 11.8350 1.0700 1.0628 1.0633 1.0634 1.0611 1.0658 1.0633 1.0614 1.0628 1.0368 1.0848 1.0839 1.0645 1.0956 1.1007 1.1009 1.1003 1.0982 1.0988 1.1017 1.1029 1.1049 1.1002 1.1011 1.0845 1.0881 1.0936 1.0971 1.0968 0.0008 0.0003 0.0020 0.0020 0.0033 0.0049 0.0070 0.0058 0.0155 0.0290 0.0240 0.0333 0.0370 0.0530 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