Gaussian 09 GINC-KIMIK2024 CBGUSER 000261851 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,19,20,10,8,9,7,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54OONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s3s5;s4s6;s3;s4;s1s13;s2s14;s13;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5536.inp" -scrdir="/scratch/" chk=000261851.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 000261851 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 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 53 16 54 11 13 35 12 14 36 7 8 11 21 7 9 12 22 23 24 10 25 26 10 27 28 29 30 31 32 33 34 15 17 18 16 19 20 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4325 0.9789 1.4325 0.979 1.4941 1.4963 1.0252 1.4934 1.4964 1.0253 1.5411 1.5407 1.5464 1.1175 1.5404 1.5425 1.5473 1.1176 1.1057 1.1073 1.5336 1.1072 1.1062 1.5351 1.1065 1.1051 1.1068 1.1063 1.1127 1.1118 1.1123 1.1114 1.5642 1.5382 1.5374 1.5641 1.5374 1.5382 1.1049 1.1031 1.1028 1.105 1.0979 1.0947 1.096 1.0995 1.0944 1.0936 1.0936 1.0944 1.0995 1.096 1.0947 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 15 16 11 11 13 12 12 14 7 7 7 8 8 11 7 7 7 9 9 12 5 5 5 6 6 23 5 5 5 10 10 25 6 6 6 10 10 27 8 8 8 9 9 29 3 3 3 5 5 31 4 4 4 6 6 33 3 3 3 15 15 17 4 4 4 16 16 19 1 1 1 13 13 37 2 2 2 14 14 39 13 13 13 41 41 42 13 13 13 44 44 45 14 14 14 47 47 48 14 14 14 50 50 51 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 53 54 13 35 35 14 36 36 8 11 21 11 21 21 9 12 22 12 22 22 6 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 15 17 18 17 18 18 16 19 20 19 20 20 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.0956 110.1 115.6358 110.2327 110.3564 115.7962 110.0707 110.4207 110.2795 109.6199 108.3936 111.0669 108.5079 108.9127 110.4355 110.9023 108.5091 109.7266 108.2803 108.9242 110.8217 110.2176 110.7341 109.8936 109.3918 105.6536 111.0799 109.81 109.9113 110.3832 110.0177 105.4923 110.8126 109.9778 110.3192 109.5909 109.8047 106.2304 111.4291 109.9163 109.7584 109.9095 109.7663 105.9123 110.4971 107.4234 112.9099 109.8476 109.5109 106.5308 109.9902 107.9027 112.9453 109.7724 109.5438 106.5906 111.404 107.0879 109.6206 108.7499 109.7128 110.2286 111.5162 109.5684 107.077 109.6897 108.7408 110.212 111.8097 102.5603 108.9414 111.8389 111.9658 109.2894 111.7577 108.8843 102.5546 112.0326 111.8313 109.3382 110.4642 112.4247 111.1683 106.7865 108.4407 107.3568 110.2198 111.3943 112.5589 107.0976 107.1222 108.2045 112.5583 111.4075 110.2307 108.1918 107.1112 107.0965 111.2185 112.4504 110.4691 107.4116 108.3932 106.6911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 53 53 53 54 54 54 13 13 13 35 35 35 11 11 11 35 35 35 14 14 14 36 36 36 12 12 12 36 36 36 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 7 9 9 9 22 22 22 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 17 17 17 18 18 18 3 3 3 15 15 15 18 18 18 3 3 3 15 15 15 17 17 17 4 4 4 19 19 19 20 20 20 4 4 4 16 16 16 20 20 20 4 4 4 16 16 16 19 19 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 37 38 14 39 40 5 31 32 5 31 32 15 17 18 15 17 18 6 33 34 6 33 34 16 19 20 16 19 20 6 23 24 6 23 24 6 23 24 10 25 26 10 25 26 10 25 26 3 31 32 3 31 32 3 31 32 5 23 24 5 23 24 5 23 24 10 27 28 10 27 28 10 27 28 4 33 34 4 33 34 4 33 34 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 37 38 1 37 38 1 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 39 40 2 39 40 2 39 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -59.1467 -179.1241 65.1367 -59.2963 64.9958 -179.2359 166.0169 -74.1671 42.9867 39.9953 159.8113 -83.0348 -62.1267 179.0774 59.4985 63.8319 -54.964 -174.5429 173.7912 -66.486 51.0691 47.6923 167.4152 -75.0298 -60.2736 61.361 -179.1153 65.6477 -172.7178 -53.194 -57.3281 64.5428 -178.9148 -179.9132 -58.0423 58.5001 61.3249 -176.8042 -60.2618 56.3657 178.7508 -65.6267 178.0975 -59.5174 56.105 -62.2174 60.1677 175.7902 -171.163 70.4911 -46.1773 66.721 -51.6249 -168.2934 -52.7225 -171.0684 72.2631 57.4507 -64.6097 179.8226 179.3128 57.2524 -58.3153 -61.0864 176.8531 61.2854 -56.3806 64.9422 -178.2021 -178.9337 -57.6108 59.2449 62.296 -176.3811 -59.5255 66.8412 -51.7379 -168.4544 -170.8831 70.5378 -46.1787 -52.5107 -171.0899 72.1936 -55.9618 66.1314 -177.7652 -178.0142 -55.921 60.1825 65.9687 -171.9381 -55.8347 55.8429 -66.2543 177.6416 -65.7077 172.1952 56.0911 177.9653 55.8682 -60.2359 -174.422 -60.0466 63.0037 -56.6244 57.751 -179.1987 64.0064 178.3818 -58.5679 174.9167 55.7419 -64.6479 54.4164 -64.7584 174.8518 -65.8959 174.9293 54.5396 47.7115 166.449 -71.8098 170.3467 -70.9158 50.8253 -69.9224 48.8151 170.5563 -173.4914 63.998 -59.1601 64.9443 -57.5662 179.2756 -55.6464 -178.157 58.6849 -71.9343 166.3317 47.5802 50.7915 -70.9424 170.3061 170.4862 48.7523 -69.9992 -64.5782 55.9353 175.0097 174.7988 -64.6877 54.3866 54.5308 175.0443 -65.8813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 17766 NPrTT= 87258 LenC2= 14663 LenP2D= 44745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.32D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00224 0.00251 0.00254 0.00263 0.00268 0.00279 0.00299 0.00323 0.00372 0.00445 0.00461 0.00508 0.00566 0.00654 0.00967 0.01239 0.01521 0.01571 0.01800 0.01827 0.03425 0.03472 0.03689 0.03996 0.04258 0.04308 0.04437 0.04592 0.04618 0.04702 0.04763 0.04772 0.04797 0.04820 0.04921 0.05143 0.05331 0.05347 0.05440 0.05472 0.05482 0.05508 0.05518 0.05567 0.05572 0.05580 0.05622 0.05655 0.05664 0.05713 0.05805 0.05865 0.05991 0.06079 0.06816 0.08096 0.08117 0.08125 0.08150 0.08705 0.08836 0.08944 0.09037 0.11816 0.11902 0.12061 0.12613 0.12679 0.12863 0.13119 0.13836 0.13975 0.14081 0.14438 0.14700 0.15094 0.15147 0.15272 0.15552 0.15795 0.15946 0.15976 0.16000 0.16000 0.16003 0.16009 0.16029 0.16060 0.16107 0.16217 0.16260 0.16500 0.16972 0.17719 0.20130 0.21675 0.22000 0.22094 0.22677 0.23343 0.25138 0.26546 0.26638 0.26739 0.27189 0.27390 0.27980 0.28128 0.28400 0.28690 0.28754 0.28799 0.28840 0.28967 0.29590 0.31808 0.31833 0.32199 0.32350 0.32405 0.32497 0.32580 0.32871 0.32891 0.32951 0.32968 0.32989 0.32996 0.33017 0.33046 0.33128 0.33149 0.33153 0.33209 0.33387 0.33432 0.33751 0.33772 0.33898 0.33947 0.34114 0.34140 0.34242 0.34281 0.34312 0.34368 0.34540 0.34708 0.36179 0.40620 0.41004 0.43456 0.43492 0.51271 0.51616 RFO step: Lambda=-7.06392450D-09. 1 2 0.00048469 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 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 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 2.78672 1.87121 2.78615 1.87121 2.79770 2.81943 1.94563 2.79749 2.81903 1.94489 2.92486 2.92555 2.92565 2.10749 2.92490 2.92931 2.92652 2.10682 2.10316 2.09159 2.92196 2.08886 2.10091 2.92411 2.10004 2.09565 2.09806 2.09296 2.09222 2.11249 2.09176 2.11244 2.95535 2.92044 2.92851 2.95487 2.92812 2.92092 2.08766 2.09945 2.09941 2.08743 2.08592 2.09363 2.08627 2.08571 2.08831 2.09193 2.09184 2.08823 2.08547 2.08648 2.09393 2.08577 1.89610 1.89702 2.10645 1.94783 1.94046 2.11055 1.94956 1.94206 1.92421 1.94229 1.87693 1.95537 1.88114 1.88060 1.92892 1.95115 1.87912 1.94744 1.87457 1.87896 1.95472 1.90039 1.93992 1.89617 1.90312 1.86697 1.94738 1.91110 1.89286 1.94048 1.90506 1.86449 1.94595 1.90209 1.92043 1.90584 1.92397 1.86352 1.94630 1.90622 1.92260 1.90408 1.92080 1.86176 1.93629 1.89114 1.98548 1.89555 1.88947 1.86280 1.93490 1.89252 1.98369 1.89620 1.89184 1.86168 1.93426 1.87297 1.91773 1.90739 1.91962 1.91119 1.93458 1.91915 1.87087 1.92056 1.90759 1.91032 1.98801 1.81825 1.92629 1.91581 1.91457 1.89718 1.98838 1.92619 1.81912 1.91465 1.91450 1.89725 1.92252 1.93391 1.92908 1.88024 1.91107 1.88596 1.90686 1.93140 1.96247 1.88486 1.88700 1.88917 1.96291 1.92980 1.90712 1.88876 1.88640 1.88686 1.92912 1.93383 1.92378 1.88642 1.91044 1.87913 -1.20351 2.99273 0.95904 -1.21219 0.95066 2.98487 -2.90546 -0.82611 1.24243 1.04970 3.12905 -1.08559 -1.08943 3.11236 1.03569 1.24163 -0.83975 -2.91642 -2.83658 -0.75639 1.31057 1.10933 -3.09367 -1.02671 -1.05910 1.06837 -3.13964 1.28123 -2.87448 -0.79930 -0.98271 1.11464 -3.11628 3.11968 -1.06616 0.98610 1.06380 -3.12203 -1.06978 0.96746 3.12327 -1.13141 3.14077 -0.98661 1.04190 -1.07643 1.07937 3.10788 -2.99816 1.20832 -0.80800 1.12179 -0.95491 -2.97123 -0.94451 -3.02121 1.24566 0.97889 -1.12092 3.13332 -3.12386 1.05952 -0.96942 -1.06360 3.11978 1.09084 -0.95657 1.14845 -3.09692 -3.13912 -1.03410 1.00371 1.08872 -3.08944 -1.05163 1.15374 -0.92423 -2.94083 -2.95932 1.24589 -0.77070 -0.90661 -2.98458 1.28200 -0.96275 1.14302 -3.10082 -3.10181 -0.99604 1.04331 1.12895 -3.04847 -1.00912 0.95544 -1.15159 3.09454 -1.14738 3.02878 0.99172 3.09376 0.98673 -1.05032 3.10609 -1.14626 0.93722 -1.11653 0.91430 2.99779 0.98207 3.01290 -1.18680 2.99832 0.91950 -1.17070 0.89977 -1.17905 3.01394 -1.20399 3.00037 0.91018 0.81626 2.88936 -1.27888 2.95009 -1.25999 0.85496 -1.23679 0.83631 2.95126 3.10967 0.94059 -1.14223 0.98302 -1.18605 3.01430 -1.11522 2.99889 0.91607 -1.26365 2.90594 0.83119 0.87214 -1.24145 2.96699 2.96872 0.85513 -1.21961 -1.15580 0.93495 3.01314 3.02957 -1.16288 0.91532 0.92507 3.01581 -1.18918 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00006 0.00001 -0.00002 -0.00001 -0.00039 -0.00030 -0.00034 -0.00042 -0.00033 -0.00036 -0.00037 -0.00028 -0.00031 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00006 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00031 -0.00028 -0.00027 -0.00026 -0.00024 -0.00023 -0.00024 -0.00022 -0.00021 0.00003 0.00002 0.00001 0.00005 0.00005 0.00004 0.00005 0.00005 0.00003 -0.00006 -0.00006 -0.00005 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 0.00015 0.00011 0.00011 0.00013 0.00009 0.00009 0.00014 0.00010 0.00010 -0.00006 -0.00006 -0.00008 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 -0.00013 -0.00016 -0.00014 -0.00016 -0.00019 -0.00017 -0.00013 -0.00016 -0.00014 0.00025 0.00023 0.00022 0.00025 0.00022 0.00022 0.00026 0.00023 0.00022 -0.00017 -0.00018 -0.00016 -0.00018 -0.00020 -0.00018 -0.00017 -0.00019 -0.00017 -0.00007 -0.00007 -0.00005 -0.00006 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 2.78675 1.87121 2.78618 1.87121 2.79767 2.81943 1.94563 2.79745 2.81902 1.94489 2.92485 2.92555 2.92563 2.10748 2.92490 2.92931 2.92653 2.10681 2.10315 2.09159 2.92196 2.08887 2.10091 2.92412 2.10004 2.09565 2.09807 2.09297 2.09221 2.11250 2.09176 2.11245 2.95535 2.92044 2.92848 2.95488 2.92813 2.92092 2.08765 2.09946 2.09942 2.08742 2.08593 2.09363 2.08628 2.08571 2.08833 2.09194 2.09185 2.08823 2.08548 2.08649 2.09393 2.08578 1.89607 1.89699 2.10646 1.94786 1.94044 2.11055 1.94962 1.94204 1.92422 1.94234 1.87694 1.95533 1.88113 1.88057 1.92896 1.95112 1.87908 1.94745 1.87459 1.87896 1.95468 1.90040 1.93992 1.89619 1.90311 1.86698 1.94739 1.91108 1.89287 1.94046 1.90506 1.86450 1.94596 1.90210 1.92043 1.90584 1.92397 1.86351 1.94630 1.90622 1.92261 1.90408 1.92081 1.86175 1.93622 1.89110 1.98553 1.89556 1.88951 1.86281 1.93491 1.89250 1.98371 1.89619 1.89184 1.86167 1.93421 1.87297 1.91776 1.90741 1.91964 1.91118 1.93457 1.91916 1.87087 1.92055 1.90761 1.91032 1.98806 1.81820 1.92630 1.91579 1.91456 1.89719 1.98839 1.92622 1.81909 1.91464 1.91451 1.89726 1.92253 1.93392 1.92908 1.88023 1.91105 1.88597 1.90688 1.93140 1.96249 1.88482 1.88698 1.88917 1.96294 1.92980 1.90712 1.88876 1.88639 1.88684 1.92914 1.93384 1.92377 1.88641 1.91042 1.87914 -1.20306 2.99320 0.95952 -1.21206 0.95081 2.98501 -2.90536 -0.82606 1.24249 1.04979 3.12909 -1.08555 -1.08951 3.11230 1.03563 1.24159 -0.83978 -2.91645 -2.83638 -0.75622 1.31074 1.10948 -3.09354 -1.02659 -1.05937 1.06810 -3.13991 1.28105 -2.87468 -0.79950 -0.98271 1.11465 -3.11625 3.11968 -1.06614 0.98614 1.06381 -3.12201 -1.06974 0.96749 3.12327 -1.13140 3.14084 -0.98656 1.04196 -1.07643 1.07935 3.10787 -2.99855 1.20802 -0.80833 1.12138 -0.95524 -2.97159 -0.94487 -3.02149 1.24534 0.97887 -1.12095 3.13327 -3.12385 1.05952 -0.96944 -1.06363 3.11974 1.09077 -0.95653 1.14850 -3.09688 -3.13908 -1.03405 1.00375 1.08874 -3.08941 -1.05161 1.15343 -0.92451 -2.94110 -2.95959 1.24565 -0.77093 -0.90686 -2.98480 1.28180 -0.96272 1.14305 -3.10080 -3.10175 -0.99598 1.04335 1.12899 -3.04842 -1.00909 0.95537 -1.15165 3.09448 -1.14746 3.02870 0.99165 3.09369 0.98667 -1.05038 3.10624 -1.14615 0.93733 -1.11641 0.91439 2.99787 0.98220 3.01300 -1.18670 2.99826 0.91944 -1.17077 0.89976 -1.17906 3.01391 -1.20403 3.00033 0.91012 0.81613 2.88921 -1.27901 2.94993 -1.26018 0.85479 -1.23692 0.83615 2.95112 3.10992 0.94082 -1.14202 0.98327 -1.18583 3.01452 -1.11496 2.99912 0.91629 -1.26382 2.90576 0.83103 0.87196 -1.24165 2.96681 2.96855 0.85494 -1.21978 -1.15587 0.93488 3.01309 3.02950 -1.16294 0.91528 0.92501 3.01575 -1.18922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001922 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.673108e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 53 16 54 11 13 35 12 14 36 7 8 11 21 7 9 12 22 23 24 10 25 26 10 27 28 29 30 31 32 33 34 15 17 18 16 19 20 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.4747 0.9902 1.4744 0.9902 1.4805 1.492 1.0296 1.4804 1.4918 1.0292 1.5478 1.5481 1.5482 1.1152 1.5478 1.5501 1.5486 1.1149 1.1129 1.1068 1.5462 1.1054 1.1118 1.5474 1.1113 1.109 1.1102 1.1075 1.1072 1.1179 1.1069 1.1179 1.5639 1.5454 1.5497 1.5636 1.5495 1.5457 1.1047 1.111 1.111 1.1046 1.1038 1.1079 1.104 1.1037 1.1051 1.107 1.107 1.105 1.1036 1.1041 1.1081 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 15 16 11 11 13 12 12 14 7 7 7 8 8 11 7 7 7 9 9 12 5 5 5 6 6 23 5 5 5 10 10 25 6 6 6 10 10 27 8 8 8 9 9 29 3 3 3 5 5 31 4 4 4 6 6 33 3 3 3 15 15 17 4 4 4 16 16 19 1 1 1 13 13 37 2 2 2 14 14 39 13 13 13 41 41 42 13 13 13 44 44 45 14 14 14 47 47 48 14 14 14 50 50 51 1 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 53 54 13 35 35 14 36 36 8 11 21 11 21 21 9 12 22 12 22 22 6 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 15 17 18 17 18 18 16 19 20 19 20 20 13 37 38 37 38 38 14 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 108.6386 108.691 120.6905 111.6023 111.18 120.9257 111.7015 111.2716 110.2491 111.2853 107.5399 112.0344 107.7814 107.7504 110.5189 111.7924 107.6655 111.58 107.4052 107.6564 111.9969 108.8841 111.1492 108.6426 109.0408 106.9696 111.5767 109.498 108.4528 111.1812 109.1519 106.8274 111.4947 108.9819 110.0328 109.1968 110.2355 106.7717 111.5149 109.2183 110.1568 109.0956 110.0537 106.6712 110.9411 108.3545 113.7597 108.607 108.2586 106.7306 110.8616 108.4333 113.6569 108.6445 108.3943 106.6663 110.8247 107.3135 109.8781 109.2854 109.9862 109.5034 110.8433 109.9591 107.1929 110.0399 109.2969 109.4536 113.9047 104.1779 110.3686 109.7676 109.6967 108.7002 113.926 110.3628 104.228 109.7014 109.6927 108.7047 110.1521 110.8051 110.5284 107.7295 109.496 108.0578 109.255 110.661 112.4411 107.9946 108.117 108.2415 112.4666 110.5696 109.2697 108.2179 108.083 108.1089 110.5304 110.8003 110.2246 108.0841 109.4604 107.666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 53 53 53 54 54 54 13 13 13 35 35 35 11 11 11 35 35 35 14 14 14 36 36 36 12 12 12 36 36 36 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 21 21 21 9 9 9 12 12 12 22 22 22 7 7 7 12 12 12 22 22 22 7 7 7 9 9 9 22 22 22 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 3 17 17 17 18 18 18 3 3 3 15 15 15 18 18 18 3 3 3 15 15 15 17 17 17 4 4 4 19 19 19 20 20 20 4 4 4 16 16 16 20 20 20 4 4 4 16 16 16 19 19 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 37 38 14 39 40 5 31 32 5 31 32 15 17 18 15 17 18 6 33 34 6 33 34 16 19 20 16 19 20 6 23 24 6 23 24 6 23 24 10 25 26 10 25 26 10 25 26 3 31 32 3 31 32 3 31 32 5 23 24 5 23 24 5 23 24 10 27 28 10 27 28 10 27 28 4 33 34 4 33 34 4 33 34 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 37 38 1 37 38 1 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 39 40 2 39 40 2 39 40 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -68.9559 171.4709 54.949 -69.4535 54.4689 171.0204 -166.4706 -47.3324 71.186 60.1434 179.2816 -62.2 -62.42 178.3251 59.3408 71.1404 -48.1144 -167.0988 -162.5239 -43.3379 75.0901 63.5601 -177.254 -58.8259 -60.6822 61.213 -179.888 73.409 -164.6957 -45.7968 -56.3049 63.8643 -178.5499 178.7445 -61.0863 56.4994 60.9514 -178.8794 -61.2936 55.4315 178.95 -64.8251 179.9531 -56.5284 59.6965 -61.6751 61.8434 178.0683 -171.782 69.2317 -46.2947 64.2739 -54.7124 -170.2388 -54.1163 -173.1026 71.371 56.086 -64.2239 179.5262 -178.9838 60.7063 -55.5437 -60.9397 178.7504 62.5005 -54.8072 65.8015 -177.4405 -179.8581 -59.2494 57.5086 62.3792 -177.0121 -60.2541 66.1044 -52.9545 -168.497 -169.5567 71.3844 -44.1581 -51.9452 -171.004 73.4534 -55.1614 65.4905 -177.6637 -177.7205 -57.0687 59.7771 64.6838 -174.6643 -57.8185 54.7424 -65.9813 177.3039 -65.7403 173.5361 56.8213 177.2594 56.5357 -60.1791 177.9658 -65.6759 53.6989 -63.9727 52.3856 171.7604 56.2684 172.6267 -67.9985 171.791 52.6836 -67.076 51.5529 -67.5546 172.6859 -68.9838 171.9088 52.1492 46.7682 165.5483 -73.2742 169.0279 -72.192 48.9856 -70.8629 47.9172 169.0947 178.1707 53.8921 -65.4452 56.3227 -67.9559 172.7068 -63.8974 171.824 52.4868 -72.402 166.4981 47.6239 49.97 -71.1299 169.9959 170.0953 48.9954 -69.8788 -66.2223 53.5684 172.6403 173.5814 -66.6279 52.4439 53.0025 172.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,10,8,9,7,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54OONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s3s5;s4s6;s3;s4;s1s13;s2s14;s13;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5490192 0.1062533 0.0937894 -9.93347 -9.93313 -9.93114 -9.91218 -9.90897 -9.89761 -9.89511 -9.88552 -9.88511 -9.88346 -9.88344 -9.87959 -9.87766 -9.87310 -9.87065 -0.93578 -0.93358 -0.82352 -0.82044 -0.75660 -0.71344 -0.69985 -0.66917 -0.66553 -0.62713 -0.62518 -0.61387 -0.61136 -0.58543 -0.58364 -0.53263 -0.51400 -0.50620 -0.50243 -0.49174 -0.45114 -0.44866 -0.43808 -0.42950 -0.41684 -0.41250 -0.40969 -0.39649 -0.39362 -0.39043 -0.38743 -0.38128 -0.37412 -0.37314 -0.34646 -0.34134 -0.33828 -0.33398 -0.33185 -0.32931 -0.32863 -0.32644 -0.31293 -0.31068 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0.17134 -0.12943 -0.03704 -0.25814 -0.20977 0.05805 -0.20233 0.04976 0.02382 -0.05788 -0.11984 -0.10084 0.13538 -0.07611 -0.09230 -0.24858 -0.01467 0.02938 -0.15956 0.02228 -0.06148 0.04745 -0.03595 -0.04250 -0.14858 0.20841 0.03748 0.03109 -0.02887 -0.01155 0.11892 0.06575 0.02331 0.07880 0.00500 0.09133 -0.00481 -0.03370 0.09798 0.14244 -0.93044 0.36353 1.42022 -0.16964 -1.06221 0.36339 0.16606 -0.05378 0.46209 0.80174 -0.50974 -0.05872 -0.21760 -0.35617 -0.25557 0.19686 -0.36633 0.08722 0.07835 -0.02738 -0.01541 0.19528 0.24922 -0.12854 0.14451 0.14754 -0.14011 -0.14390 0.08833 -0.28528 0.18020 0.15835 -0.57410 -0.20917 0.18561 0.16049 -0.15279 -0.16335 -0.01928 -0.09710 0.09023 -0.04483 0.23006 0.06115 0.26300 -0.00356 0.07353 0.14655 -0.04747 -0.02322 -0.04228 -0.01177 -0.02084 -0.23669 0.14486 -0.00064 -0.00305 0.00259 -0.01393 -0.01533 -0.01441 0.02609 0.00396 0.01134 -0.00311 0.01274 -0.00476 0.00577 -0.00376 0.00366 0.00154 0.00152 -0.00422 -0.01610 -0.03236 0.00023 0.00000 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0.07904 -0.00922 0.07725 0.06946 -0.09183 0.02377 0.00955 -0.00331 -0.08984 0.04422 0.27959 0.46941 0.00207 -0.00036 -0.00170 0.00229 -0.00071 -0.00157 -0.00027 -0.00037 0.00048 -0.00725 -0.00300 -0.00147 0.00120 -0.00034 -0.00005 -0.00056 0.00619 0.00163 -0.01899 0.00914 0.00085 0.00000 0.00015 0.00001 -0.00045 0.00066 0.00001 0.00000 -0.00020 0.00010 0.00019 0.00006 -0.00019 0.00019 0.00001 0.00007 0.00002 0.00001 -0.00025 0.00002 0.00857 0.00000 -0.00070 0.00010 0.00117 -0.00625 -0.00725 0.00289 0.00463 0.02650 -0.00641 -0.05210 0.00061 -0.00689 -0.00093 -0.00760 -0.01995 0.03201 -0.02897 0.02403 -0.10763 -0.02951 -0.02181 -0.01811 -0.01492 0.03648 -0.00275 -0.01394 0.00575 -0.00091 -0.00412 0.07285 -0.01301 0.03583 -0.01432 0.00806 0.00926 0.00632 -0.01403 -0.00163 -0.00323 0.00597 -0.01684 0.00609 0.01965 0.00401 0.01160 0.01098 -0.01960 -0.00434 0.00751 -0.01355 -0.11057 -0.03375 0.01785 -0.00223 -0.00467 -0.00081 0.00587 0.00095 0.97246 -0.02863 0.23994 -0.09080 0.00144 0.11671 -0.26994 0.10905 0.32224 0.07894 -0.24279 0.35668 0.22647 0.03304 -0.20606 0.20466 -0.02670 0.00309 -0.13243 -0.25536 0.25052 0.17630 -0.20005 0.19273 -0.06319 -0.13751 -0.33282 0.31815 -0.10329 0.26294 0.11243 0.06083 -0.33108 0.01450 -0.14817 -0.09976 -0.03401 0.02456 0.01029 -0.06213 -0.11959 0.25945 -0.48514 -0.05545 -0.33044 -0.16889 -0.03274 -0.12670 -0.06146 -0.01638 -0.27455 0.00534 -0.18128 0.07410 -0.33115 -0.06492 0.01652 0.01684 -0.12844 -0.06360 0.32365 -0.15364 -0.48388 -0.29238 0.23274 -0.27955 -0.02513 0.16451 -0.00865 0.05620 -0.14972 -0.24973 -0.01993 0.14813 0.15699 -0.08861 0.09389 0.17957 -0.27840 -0.13226 -0.00132 -0.14172 0.01046 -0.09100 0.06023 0.12380 -0.00758 -0.30207 0.04288 0.16340 0.02343 0.06705 0.09798 -0.04164 0.07442 0.02865 -0.02300 -0.19962 -0.16607 0.04340 -0.00819 -0.03533 0.00770 -0.11205 0.03667 0.06842 0.00213 0.15508 -0.01891 0.05977 0.02475 -0.29184 -0.33422 0.00179 1.70865 -0.24431 0.50798 0.23038 -0.65131 0.34078 0.87032 -0.14178 0.62359 -0.19108 -0.01265 0.39893 0.31579 -0.43248 -0.33656 0.19562 -0.04492 0.13098 -0.07409 -0.03183 -0.14110 0.24567 -0.05822 0.11713 -0.12190 0.12812 0.25751 0.23704 0.35924 0.41654 -0.43719 -0.12168 -0.17959 -0.06390 0.10109 -0.16538 0.07539 -0.17357 0.14557 0.09998 0.23892 0.07121 -0.12715 0.05557 0.15909 0.09792 -0.07803 0.00402 -0.00400 0.03314 -0.04285 0.00482 -0.14972 -0.25468 -0.00017 0.00395 0.00333 0.01425 -0.01982 0.02620 0.00958 0.01014 -0.00356 -0.01166 -0.00737 -0.00043 -0.00717 -0.00785 -0.00789 0.00438 -0.00485 -0.00171 -0.03125 0.01458 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 N 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 H 1S 2S 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 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 0.4477 -1.1544 -2.0191 2.3685 -148.4628 -133.9095 -121.5030 0.8656 -2.4247 -7.0759 -13.8377 0.7156 13.1221 0.8656 -2.4247 -7.0759 -75.4659 -19.5826 16.5184 33.7374 -36.9204 -133.9811 0.6200 -1.3199 -18.7165 21.4954 -13576.8178 -2348.7385 -575.9583 66.9952 -322.9763 81.3203 -72.3238 -16.4309 -4.0016 -2575.9064 -2072.7826 -475.1178 -290.8557 84.8312 1.0368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,10,8,9,7,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54OONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s3s5;s4s6;s3;s4;s1s13;s2s14;s13;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5497532 0.1048762 0.0927092 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= 258 258 258 258 258 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 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= 17766 NPrTT= 87258 LenC2= 14639 LenP2D= 44708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.37D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 257 257 257 257 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -888.274892255568 -888.420940999316 -0.146048743748 -888.803247322317 -0.382306323001 -888.809906565645 -0.006659243328 -888.815491260098 -0.005584694452 -888.815593741321 -0.000102481223 -888.815607293331 -0.000013552009 -888.815777232916 -0.000169939585 -888.815777818817 -0.000000585901 -888.815777919661 -0.000000100844 -888.815778063184 -0.000000143523 -888.815778067844 -0.000000004659 -888.815778068067 -0.000000000224 -888.815778068043 0.000000000025 -888.815778068056 -0.000000000013 -888.815778068 15 8.847173197117e+02 -5.377500741788e+03 1.949968172762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76141169e-01 -4.54180435e-01 -7.94389709e-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 7 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 1 1 1 1 1 -0.018862223 0.018062296 0.005705708 0.024549550 0.009166538 0.004958208 0.003898077 0.006677568 -0.009255544 0.004080930 -0.007084400 -0.010235443 -0.005582561 0.005359542 -0.010177238 0.009430861 0.000892342 -0.009355918 0.000287056 0.004039195 0.008425847 -0.006873677 -0.003541931 0.005806429 0.000611289 -0.002042831 0.004681250 -0.000978307 -0.009104472 -0.001970452 -0.005235502 -0.005929600 0.001797614 -0.003426590 0.007164531 0.002632912 0.004533598 -0.005341518 0.009449824 -0.006124482 -0.001591519 0.009652550 0.004022791 -0.006577562 0.004100994 -0.007660905 -0.000311516 0.004370566 -0.005161798 0.001275646 -0.003957183 -0.000317598 -0.005212431 -0.001706917 -0.004401880 0.002536509 -0.001767680 0.003322472 0.004126109 -0.004129282 -0.000141085 0.000553347 -0.002167260 0.000723396 -0.000296316 -0.002317222 -0.000302690 -0.002843431 -0.003064868 0.000208784 -0.000346850 0.000746684 0.000093455 0.000735359 0.000048362 0.001840248 0.001704865 -0.002592814 -0.000467705 0.001553384 -0.002532309 0.002349944 -0.000539341 0.001310215 0.000346484 0.001470553 0.001989349 -0.000267860 -0.001424299 -0.000196195 0.003166698 -0.000288709 0.002534249 0.002492152 0.001179211 0.001606946 -0.001972372 -0.001382061 0.003051342 0.000160544 -0.003109639 0.001723303 -0.000328960 -0.000026457 0.005833484 -0.000019392 0.000613315 0.005690950 0.003762469 -0.005467281 -0.000517286 0.006553811 -0.002520427 -0.001309105 -0.005361417 -0.005050969 -0.001337726 -0.006563416 -0.001182389 -0.000420843 -0.002733859 0.003072147 -0.000105071 0.004088118 -0.000564258 0.007624365 0.000396166 -0.004706402 -0.003501530 -0.000796328 -0.003492297 0.000532308 -0.006742305 0.003609256 -0.001091651 0.006149362 0.004829686 -0.002906690 0.001838028 -0.007486418 -0.002862177 0.006269133 0.004332449 -0.001395062 -0.002796694 0.002242008 0.000618718 -0.004506118 0.001683049 -0.003442654 -0.002129525 -0.003245081 0.007763387 0.003701826 0.001083064 -0.000158401 -0.001841199 0.002264142 -0.009078888 0.002719206 0.000484296 -0.009102155 0.024549550 0.005085852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.827119008403 -888.827139746059 -0.000020737656 -888.827138622056 0.000001124003 -888.827140255344 -0.000001633287 -888.827140258872 -0.000000003528 -888.827140261151 -0.000000002279 -888.827140261188 -0.000000000037 -888.827140261182 0.000000000006 -888.827140261 8 8.841415215460e+02 -5.359620053360e+03 1.941473748281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644847. IVT= 237346 IEndB= 237346 NGot= 939524096 MDV= 289611670 LenX= 289611670 LenY= 289539405 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755890 -18.754166 -13.976727 -13.974344 -9.938108 -9.935989 -9.934997 -9.933112 -9.914887 -9.911854 -9.894788 -9.891824 -9.886145 -9.885521 -9.884558 -9.884224 -9.878613 -9.878105 -9.876306 -9.875801 -0.920952 -0.919157 -0.822422 -0.820014 -0.750810 -0.712694 -0.699052 -0.666230 -0.661299 -0.622980 -0.621379 -0.611146 -0.608983 -0.584896 -0.584046 -0.529609 -0.510061 -0.502968 -0.499340 -0.486355 -0.444487 -0.442612 -0.434710 -0.429139 -0.417872 -0.413628 -0.407822 -0.393320 -0.390348 -0.387469 -0.384154 -0.380035 -0.374615 -0.371592 -0.342471 -0.337239 -0.336017 -0.331887 -0.329485 -0.327553 -0.327352 -0.325893 -0.312516 -0.309700 -0.305232 -0.302022 -0.299031 -0.294492 -0.292646 -0.285266 -0.279282 -0.272584 -0.270119 -0.266338 -0.251073 -0.247362 -0.223180 -0.221498 -0.162414 -0.159930 0.036657 0.038345 0.063672 0.066111 0.084805 0.090076 0.094089 0.100547 0.100908 0.106145 0.109062 0.113677 0.115567 0.120018 0.121839 0.123537 0.127036 0.129219 0.133760 0.136082 0.136694 0.147904 0.155037 0.158630 0.160936 0.165170 0.168567 0.171590 0.175211 0.178241 0.181194 0.183349 0.185430 0.190426 0.194436 0.197113 0.197757 0.200442 0.201024 0.205306 0.210780 0.213398 0.218667 0.219378 0.224575 0.236149 0.238858 0.248465 0.249298 0.250013 0.257941 0.265526 0.277053 0.283180 0.287316 0.292967 0.295680 0.299410 0.311107 0.312956 0.323058 0.325493 0.331734 0.335060 0.344602 0.348162 0.354736 0.358419 0.362226 0.371355 0.375235 0.381195 0.382896 0.392915 0.394692 0.398526 0.402767 0.409104 0.411674 0.421325 0.423744 0.432349 0.446336 0.459269 0.474035 0.477785 0.490674 0.493400 0.499223 0.511597 0.518677 0.524459 0.534724 0.537347 0.548260 0.569224 0.584258 0.613252 0.633259 0.647271 0.662641 0.664017 0.704597 0.728078 0.751549 0.761855 0.791353 0.797145 0.797717 0.816798 0.821582 0.831232 0.847741 0.857503 0.865302 0.871316 0.917931 0.936301 0.942467 0.944943 0.950846 0.964871 0.972537 0.975329 0.977314 0.982743 1.003307 1.016824 1.017703 1.031794 1.044350 1.058820 1.063580 1.068621 1.074252 1.086564 1.092341 1.114406 1.116357 1.119832 1.124469 1.143918 1.154681 1.159500 1.166398 1.168115 1.174358 1.199889 1.211560 1.227163 1.235362 1.242563 1.252134 1.260527 1.263225 1.275529 1.280853 1.305439 1.310924 1.315685 1.356679 1.454782 1.470833 1.507779 1.579701 1.604627 1.681996 1.683243 22.458910 22.487138 22.507813 22.580426 22.598906 22.617177 22.622214 22.646020 22.648033 22.654242 22.659026 22.667419 22.672910 22.694065 22.711405 22.727774 31.541725 31.545437 41.495491 41.497083 29.118945 29.118953 22.048456 22.048410 15.961494 15.961462 15.959077 15.959095 15.958199 15.958210 15.958109 15.958112 15.956050 15.957859 15.956064 15.958176 15.956890 15.955899 15.957652 15.955879 2.534709 2.534730 1.706186 1.710344 1.321796 1.458488 1.512139 1.525680 1.460236 1.334038 1.335771 1.517664 1.516421 1.498490 1.498975 1.362372 1.368393 1.346982 1.481802 1.213535 1.467486 1.469934 1.108040 1.141128 1.214600 1.181317 0.986589 1.020077 1.055072 1.132618 1.132614 1.212472 1.178459 1.130248 1.162969 1.200499 1.130697 1.196235 1.177315 1.156617 1.147128 1.151387 1.256923 1.311330 1.370295 1.360984 1.405307 1.387950 1.416745 1.169649 1.196651 1.864226 1.841925 1.067544 1.473710 1.403384 2.138486 2.138721 1.807905 1.803783 1.441772 1.444458 1.239425 1.234920 1.105481 1.177554 1.201065 1.101916 1.110473 1.272604 1.334699 1.365693 1.393375 1.186126 1.020794 1.167569 1.101121 1.074582 1.031805 1.082304 1.199617 1.152398 1.380660 1.331720 1.365678 1.652979 1.209881 1.243095 1.278621 1.417280 1.378695 1.320743 1.233876 1.014228 1.140554 1.167770 1.360161 1.253552 1.332812 1.345056 1.452297 1.493480 1.083251 1.322700 1.421677 1.558712 1.513153 1.630851 1.577140 1.630097 1.626330 1.874441 1.412875 1.422255 1.351126 1.177895 1.223401 1.740516 1.606109 1.570278 1.269456 1.458683 1.533848 1.840097 1.781886 1.892313 1.841104 1.721087 1.874513 1.916939 1.409136 1.842018 1.972220 2.050867 1.574092 2.016596 1.810349 1.677334 1.994437 2.632039 2.402964 2.474483 2.131520 2.108605 2.192734 2.237463 2.128102 1.885168 2.132215 2.168129 2.235580 2.256643 2.200995 2.100365 2.072667 2.213955 1.879593 2.014061 2.120870 2.135326 2.435774 2.429843 2.206093 2.118602 2.131011 2.153728 2.282414 2.637657 2.656414 2.557291 2.541447 2.617531 2.978576 2.969487 3.071179 2.825797 2.933895 2.950493 3.010324 3.013491 3.065417 3.047238 2.827402 2.879655 2.883633 2.922943 2.928139 2.883941 2.802610 2.837665 2.811491 2.907366 2.785995 2.817452 2.800236 2.736880 2.668035 2.670920 2.625082 2.677544 2.712630 2.687910 2.661485 2.689136 2.644848 2.637192 2.715006 2.705419 2.707076 2.741120 2.731613 2.823283 2.767855 2.749918 2.749347 2.849108 2.892377 2.768381 2.925312 2.739444 3.024248 3.101664 3.052253 3.368469 3.553784 3.432828 4.753146 4.747041 57.416063 57.413431 57.413606 57.408739 57.407308 57.403250 57.405716 57.399150 57.398978 57.381083 57.378054 57.392825 57.399755 57.368686 57.386687 57.386858 80.071531 80.071619 105.850167 105.850173 8.841415215460D+02 PT5480.200S Thu Mar 8 06:23:35 2018 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 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 N 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 H 1S|2S|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|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 1.13229 0.85953 0.94408 0.89182 1.14842 1.22897 1.08397 0.38165 0.45175 0.30538 1.13229 0.85952 0.94411 0.89231 1.08939 1.29286 1.07895 0.34899 0.49038 0.29921 1.15942 0.83087 0.83385 0.81055 0.92063 1.12907 0.97715 0.11034 0.39769 0.15244 1.15942 0.83087 0.83352 0.81309 1.02660 1.01463 0.98599 0.26331 0.23373 0.15711 1.17432 0.81405 0.72084 0.56948 0.86577 0.86631 0.88542 0.02502 -0.01162 0.11831 1.17433 0.81405 0.72132 0.56605 0.86032 0.86777 0.88721 -0.00854 0.02478 0.11932 1.17427 0.81414 0.72058 0.64261 0.86124 0.90948 0.89703 0.06745 0.22057 0.19633 1.17428 0.81421 0.72278 0.62171 0.90163 0.86240 0.90254 0.15029 0.08769 0.19612 1.17428 0.81419 0.72221 0.63145 0.88715 0.87091 0.90607 0.12865 0.12069 0.19979 1.17428 0.81421 0.72135 0.62767 0.86020 0.90207 0.90193 0.06106 0.17077 0.19461 1.17434 0.81411 0.72619 0.68802 0.80980 0.91264 0.90187 0.04151 0.20182 0.17733 1.17433 0.81411 0.72569 0.69349 0.89846 0.81503 0.91118 0.16398 0.06934 0.19388 1.17444 0.81403 0.73657 0.44999 0.83110 0.83165 0.87249 -0.01606 -0.01308 0.03932 1.17444 0.81402 0.73670 0.44897 0.79720 0.86745 0.87103 -0.00683 -0.02918 0.04101 1.17442 0.81415 0.74481 0.61067 0.80433 0.83037 0.95370 0.10161 0.10297 0.23347 1.17442 0.81415 0.74482 0.61223 0.74188 0.89465 0.95226 0.06563 0.14079 0.23144 1.17422 0.81422 0.72520 0.69515 0.88994 0.92511 0.90843 0.18234 0.21532 0.20507 1.17421 0.81426 0.72532 0.69670 0.92191 0.93181 0.87466 0.20938 0.29001 0.13449 1.17421 0.81426 0.72533 0.69538 0.92761 0.92658 0.87378 0.27583 0.22728 0.13286 1.17422 0.81422 0.72499 0.69649 0.93826 0.87561 0.91000 0.23335 0.16095 0.20748 0.51429 0.30026 0.51430 0.29633 0.51467 0.29145 0.51281 0.25217 0.51364 0.25608 0.51474 0.29510 0.51444 0.29077 0.51681 0.28337 0.51529 0.28649 0.51576 0.28372 0.51591 0.27332 0.51857 0.29277 0.51604 0.27321 0.51878 0.29179 0.51019 0.25604 0.51004 0.25875 0.51729 0.27339 0.52132 0.28138 0.52147 0.27855 0.51719 0.27308 0.51045 0.26338 0.51581 0.27861 0.51255 0.25667 0.50920 0.23731 0.51561 0.27603 0.51726 0.25365 0.51708 0.25701 0.51560 0.27578 0.50906 0.23729 0.51256 0.25697 0.51570 0.27818 0.51023 0.26266 0.49514 0.17007 0.49504 0.17034 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 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0.27272 0.51775 0.27086 0.51695 0.27419 0.50757 0.25839 0.51129 0.29266 0.50977 0.26286 0.50775 0.24382 0.51025 0.26753 0.51217 0.27962 0.51222 0.28137 0.51020 0.26898 0.50791 0.24478 0.50969 0.26325 0.51121 0.29244 0.50752 0.25731 0.49070 0.17028 0.49062 0.17053 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 N 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 H H H H H -0.440493 -0.440563 -0.328689 -0.328886 0.003032 -0.002883 -0.487463 -0.424477 -0.446752 -0.418668 -0.464742 -0.468449 0.307200 0.300143 -0.386624 -0.384129 -0.731549 -0.772077 -0.762835 -0.731332 0.178401 0.184254 0.175621 0.229631 0.232790 0.175114 0.186351 0.194468 0.193931 0.197476 0.208785 0.194694 0.207496 0.194648 0.234422 0.236201 0.208558 0.209809 0.211388 0.208859 0.234035 0.196057 0.227376 0.248430 0.222219 0.208214 0.206414 0.220819 0.247316 0.227059 0.196344 0.235176 0.339028 0.338852 0.00000 1.28265794e-01 -5.26447351e-01 -5.29708888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3260 -1.3381 -1.3464 1.9260 -159.1900 -134.7180 -116.4789 2.6244 -0.1428 -4.8159 -22.3944 2.0776 20.3167 2.6244 -0.1428 -4.8159 -98.1861 -27.1895 19.3069 41.6201 -88.6613 -70.7367 4.1205 9.6225 -7.1277 5.8485 -14833.3261 -2373.5149 -566.6843 216.7028 -125.1874 193.5334 1.3842 -72.7288 17.6443 -2726.5643 -1847.8675 -451.6166 -173.9803 20.1523 -28.6371 0 -888.8271403 4.401E-9 7.157E-6 -16.6496571,1.5446581,15.1049989,1.9511792,-0.1061548,-3.5805394 C01 [X(C16H34N2O2)] 0.1282658 -0.5264474 -0.5297089 @ 0.000001746 0.000021417 -0.000003993 0.000012545 -0.000004123 -0.000010447 0.000018072 0.000008191 0.000007658 -0.000003880 -0.000015262 -0.000005167 0.000006776 0.000007498 0.000005919 -0.000007659 -0.000012662 0.000003860 -0.000000601 -0.000000850 -0.000002663 0.000001484 0.000006673 0.000001453 -0.000003991 0.000002539 0.000008932 -0.000006890 0.000000466 0.000007834 -0.000002225 0.000000274 0.000008368 0.000004805 0.000014347 0.000008188 0.000001586 -0.000004933 -0.000011553 -0.000004223 -0.000005766 0.000000044 0.000010490 0.000004343 -0.000003811 -0.000004009 -0.000017318 -0.000002001 0.000008861 0.000009945 0.000002545 0.000002951 0.000008205 0.000024597 0.000005467 -0.000014829 -0.000004597 0.000004838 -0.000011986 -0.000012263 -0.000003352 0.000007926 -0.000000682 -0.000002721 0.000005854 -0.000000060 -0.000000605 -0.000002957 0.000003992 0.000000896 0.000002320 -0.000000146 -0.000008548 0.000002710 0.000014814 -0.000002950 -0.000002985 0.000008491 -0.000003774 -0.000006330 0.000007538 -0.000003703 -0.000001726 0.000010695 -0.000004099 0.000002567 0.000012567 -0.000006202 -0.000000883 0.000014017 -0.000004216 -0.000000534 0.000001650 0.000001406 0.000003620 -0.000004177 -0.000001921 -0.000005171 -0.000002759 -0.000000130 -0.000008218 0.000003037 -0.000004755 0.000008737 -0.000004244 0.000003251 0.000005626 -0.000004142 -0.000000189 0.000008195 -0.000004804 0.000004462 0.000003902 -0.000005639 -0.000002379 -0.000009203 -0.000002646 0.000001350 -0.000002563 -0.000005798 -0.000003035 0.000011187 0.000002731 -0.000000222 0.000014382 0.000004816 -0.000003444 0.000007890 0.000005065 -0.000002546 -0.000001176 0.000000523 -0.000006089 0.000000623 -0.000002138 0.000000707 -0.000001306 -0.000004221 -0.000002639 -0.000014500 -0.000009337 0.000002680 -0.000007837 -0.000011087 -0.000000452 -0.000007449 -0.000009981 0.000002453 0.000005807 -0.000009637 0.000001658 0.000001633 -0.000007004 0.000004709 -0.000001010 -0.000015130 -0.000000038 -0.000003213 -0.000004662 -0.000001706 -0.000012086 -0.000004547 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,10,8,9,7,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54OONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s3s5;s4s6;s3;s4;s1s13;s2s14;s13;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000261851 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C16H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,18,19,20,10,8,9,7,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54OONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s3s5;s4s6;s3;s4;s1s13;s2s14;s13;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6404.inp" -scrdir="/scratch/" chk=000261851-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 000261851 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 14 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 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000113 0.000032 0.057073 0.017648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.160887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.1776283511 268 616 268 80 80 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 C16H34N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:17,18,19,20,10,8,9,7,11,12,15,16,5,6,13,14,3,4,1,2/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:54OONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s6;s8s9;s3s5;s4s6;s3;s4;s1s13;s2s14;s13;s13;s14;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5497533 0.1048762 0.0927092 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= 17766 NPrTT= 87258 LenC2= 14639 LenP2D= 44708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.37D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 257 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -888.299597027405 -888.436888493423 -0.137291466018 -888.812339053337 -0.375450559914 -888.819994485992 -0.007655432655 -888.826671242744 -0.006676756753 -888.826835732179 -0.000164489434 -888.826850861145 -0.000015128967 -888.827044488302 -0.000193627156 -888.827044734664 -0.000000246362 -888.827044894406 -0.000000159742 -888.827044959668 -0.000000065262 -888.827044963945 -0.000000004277 -888.827044964252 -0.000000000307 -888.827044964256 -0.000000000004 -888.827044964248 0.000000000008 -888.827044964 15 8.841419872142e+02 -5.359620610664e+03 1.941473950135e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 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= 36046 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= 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659423053. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.75D+02 2.40D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.61D+01 3.95D-01. 162 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.46D-02 1.23D-02. 162 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.70D-06 1.52D-04. 63 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.82D-10 1.19D-06. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.23D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 714 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.760 -2.268 188.247 0.026 -1.468 167.448 308.890 -1.903 290.756 0.371 -5.070 298.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5146.100S Thu Mar 8 06:45:13 2018 -18.75588 -18.75416 -13.97673 -13.97434 -9.93810 -9.93599 -9.93499 -9.93311 -9.91489 -9.91185 -9.89478 -9.89182 -9.88614 -9.88551 -9.88456 -9.88422 -9.87861 -9.87809 -9.87630 -9.87580 -0.92095 -0.91915 -0.82242 -0.82001 -0.75080 -0.71269 -0.69905 -0.66623 -0.66130 -0.62298 -0.62138 -0.61114 -0.60898 -0.58490 -0.58404 -0.52961 -0.51006 -0.50297 -0.49934 -0.48635 -0.44449 -0.44261 -0.43470 -0.42914 -0.41787 -0.41363 -0.40781 -0.39332 -0.39034 -0.38747 -0.38415 -0.38003 -0.37461 -0.37159 -0.34247 -0.33724 -0.33602 -0.33189 -0.32948 -0.32755 -0.32735 -0.32590 -0.31252 -0.30970 -0.30523 -0.30202 -0.29903 -0.29449 -0.29265 -0.28527 -0.27928 -0.27258 -0.27012 -0.26634 -0.25107 -0.24736 -0.22317 -0.22150 -0.16242 -0.15992 0.03666 0.03835 0.06367 0.06612 0.08481 0.09008 0.09410 0.10055 0.10091 0.10615 0.10906 0.11368 0.11557 0.12002 0.12185 0.12354 0.12704 0.12922 0.13376 0.13609 0.13669 0.14791 0.15504 0.15864 0.16094 0.16517 0.16857 0.17159 0.17522 0.17824 0.18119 0.18335 0.18543 0.19043 0.19444 0.19712 0.19776 0.20045 0.20103 0.20531 0.21079 0.21340 0.21867 0.21938 0.22457 0.23615 0.23886 0.24847 0.24930 0.25001 0.25794 0.26554 0.27706 0.28318 0.28732 0.29297 0.29568 0.29941 0.31111 0.31296 0.32306 0.32549 0.33174 0.33506 0.34461 0.34818 0.35474 0.35843 0.36224 0.37136 0.37526 0.38121 0.38290 0.39292 0.39470 0.39853 0.40277 0.40911 0.41168 0.42133 0.42375 0.43235 0.44636 0.45928 0.47404 0.47780 0.49069 0.49341 0.49922 0.51160 0.51868 0.52447 0.53474 0.53737 0.54826 0.56924 0.58427 0.61327 0.63329 0.64730 0.66265 0.66402 0.70464 0.72808 0.75155 0.76186 0.79136 0.79714 0.79772 0.81680 0.82159 0.83124 0.84776 0.85751 0.86531 0.87132 0.91794 0.93631 0.94247 0.94495 0.95086 0.96487 0.97254 0.97533 0.97732 0.98274 1.00331 1.01683 1.01770 1.03181 1.04435 1.05883 1.06358 1.06862 1.07425 1.08656 1.09234 1.11441 1.11636 1.11983 1.12447 1.14392 1.15468 1.15950 1.16640 1.16812 1.17436 1.19989 1.21156 1.22717 1.23536 1.24256 1.25214 1.26053 1.26323 1.27553 1.28085 1.30544 1.31093 1.31568 1.35668 1.45478 1.47083 1.50778 1.57971 1.60463 1.68199 1.68325 22.45892 22.48714 22.50782 22.58043 22.59891 22.61718 22.62222 22.64602 22.64803 22.65425 22.65903 22.66742 22.67291 22.69407 22.71141 22.72778 31.54172 31.54544 41.49550 41.49709 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 N 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 H H H H H -0.440514 -0.440573 -0.328742 -0.328879 0.002827 -0.002448 -0.487438 -0.424250 -0.446860 -0.418718 -0.464526 -0.468555 0.307202 0.300323 -0.386504 -0.384186 -0.731532 -0.772189 -0.762845 -0.731377 0.178407 0.184157 0.175578 0.229605 0.232751 0.175060 0.186327 0.194460 0.193923 0.197487 0.208727 0.194653 0.207498 0.194650 0.234421 0.236186 0.208523 0.209776 0.211400 0.208857 0.234028 0.196053 0.227371 0.248450 0.222232 0.208237 0.206415 0.220822 0.247314 0.227054 0.196324 0.235163 0.339024 0.338848 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 O O N N C C C C C C C C C C C C C C C C -0.101490 -0.101725 -0.094321 -0.092693 0.181234 0.181709 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