Gaussian 09 GINC-KIMIK2020 CBGUSER 000101989 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:19,15,20,14,10,9,16,8,18,11,12,13,6,17,4,5,2,7,3,1/CRV:3.3,9.3/rA:50OCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s2;s4;s6s9;s7s8;s3;s6;s5;s3;s12;s1s13s16;s7;s7;s14s18;s2;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8189.inp" -scrdir="/scratch/" chk=000101989.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000101989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 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 1 15.9949146 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 17 50 3 4 8 21 6 12 15 5 9 22 7 14 23 10 13 24 11 18 19 11 25 26 10 27 28 29 30 31 32 16 33 34 17 35 36 20 37 38 39 40 41 17 42 43 44 20 45 46 47 48 49 1.4276 0.9723 1.5735 1.5668 1.5553 1.1022 1.5631 1.5546 1.5503 1.5292 1.5338 1.0946 1.5449 1.5266 1.1066 1.534 1.5384 1.1011 1.5318 1.5077 1.5453 1.5439 1.0939 1.0959 1.5278 1.0963 1.0976 1.0969 1.0959 1.0979 1.097 1.5341 1.0979 1.0965 1.5294 1.0975 1.0955 1.5057 1.0939 1.0939 1.0926 1.095 1.0935 1.5274 1.0957 1.0969 1.0957 1.3435 1.0804 1.0961 1.097 1.0932 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 A107 A108 A109 17 3 3 3 4 4 8 2 2 2 6 6 12 2 2 2 5 5 9 4 4 4 7 7 14 3 3 3 10 10 13 5 5 5 11 11 18 2 2 2 11 11 25 4 4 4 10 10 27 6 6 6 9 9 29 7 7 7 8 8 31 3 3 3 16 16 33 6 6 6 17 17 35 5 5 5 20 20 37 3 3 3 39 39 40 12 12 12 17 17 42 1 1 1 13 13 16 7 7 20 7 7 7 46 46 47 14 14 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 19 19 19 20 20 20 50 4 8 21 8 21 21 6 12 15 12 15 15 5 9 22 9 22 22 7 14 23 14 23 23 10 13 24 13 24 24 11 18 19 18 19 19 11 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 17 42 43 42 43 43 13 16 44 16 44 44 20 45 45 46 47 48 47 48 48 18 49 49 107.5602 111.7236 114.661 106.1003 112.6182 106.1207 104.7566 107.2635 110.6499 110.7495 107.6774 112.0486 108.4193 107.7603 111.257 109.941 111.9112 108.7987 107.1503 112.03 121.1153 105.4768 104.5967 108.1795 104.7093 112.5037 112.8976 107.2296 111.383 106.0426 106.2467 106.9177 98.5692 115.53 117.944 110.5406 107.1691 114.0218 110.3247 109.6629 108.8439 107.5313 106.1226 112.2643 110.0613 109.7814 108.8959 109.0211 106.6501 111.0864 109.8008 110.826 108.6135 110.0027 106.3766 111.0887 110.3697 110.6682 108.9237 109.4704 106.1853 113.5826 109.4562 110.5359 108.6243 107.9896 106.3813 111.6479 108.7279 110.5842 108.9767 109.9652 106.796 99.2818 111.4157 113.5066 111.3981 111.3824 109.5584 112.8041 111.2438 112.4179 107.276 106.3698 106.3266 112.7637 109.7552 108.1948 109.5074 109.7624 106.667 108.4948 109.4688 107.0722 112.3872 109.3731 109.8924 110.5642 124.6035 124.5855 112.3171 110.4154 112.9955 107.0909 106.6639 107.0203 111.6457 123.8769 124.4752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 50 50 50 4 4 4 8 8 8 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 4 4 4 21 21 21 2 2 2 12 12 12 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 6 6 6 12 12 12 2 2 2 9 9 9 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 7 7 7 23 23 23 3 3 3 13 13 13 24 24 24 3 3 3 10 10 10 24 24 24 5 5 5 18 18 18 19 19 19 5 5 11 11 19 19 5 5 5 11 11 11 18 18 18 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 5 5 37 37 38 38 12 12 12 42 42 42 43 43 43 7 7 45 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 20 20 20 20 13 16 44 6 12 15 6 12 15 6 12 15 5 9 22 5 9 22 5 9 22 11 25 26 11 25 26 11 25 26 10 13 24 10 13 24 10 13 24 16 33 34 16 33 34 16 33 34 39 40 41 39 40 41 39 40 41 7 14 23 7 14 23 7 14 23 10 27 28 10 27 28 10 27 28 11 18 19 11 18 19 11 18 19 20 37 38 20 37 38 20 37 38 9 29 30 9 29 30 9 29 30 17 35 36 17 35 36 17 35 36 8 31 32 8 31 32 8 31 32 20 45 20 45 20 45 46 47 48 46 47 48 46 47 48 7 31 32 7 31 32 7 31 32 6 29 30 6 29 30 6 29 30 17 42 43 17 42 43 17 42 43 1 16 44 1 16 44 1 16 44 18 49 18 49 18 49 1 13 44 1 13 44 1 13 44 14 49 14 49 178.1726 -58.8569 60.227 -56.3177 -173.5071 66.2369 174.0048 56.8154 -63.4406 58.9022 -58.2872 -178.5432 178.4481 55.4198 -63.1171 -50.8164 -173.8448 67.6183 63.2408 -59.7875 -178.3244 176.504 53.672 -62.8679 47.2695 -75.5626 167.8976 -67.6156 169.5524 53.0125 58.0214 -174.8655 -58.1886 177.1413 -55.7456 60.9313 -63.7233 63.3899 -179.9332 171.1116 49.5259 -67.3293 54.1772 -67.4085 175.7363 -67.2497 171.1646 54.3094 -54.7726 65.8308 -175.0493 64.952 -174.4446 -55.3247 -176.3502 -55.7468 63.3732 62.0385 -173.782 -55.4307 -175.3343 -51.1548 67.1965 -57.1268 67.0528 -174.596 -53.4812 -174.951 67.9517 -174.0959 64.4344 -52.663 66.7196 -54.7502 -171.8475 -66.5047 170.7322 56.979 160.5397 37.7766 -75.9766 49.3358 -73.4273 172.8195 -163.4053 79.13 -45.1147 -35.821 -153.2857 82.4695 77.8629 -39.6018 -163.8465 -57.9743 -178.1342 64.6355 174.1097 53.9498 -63.2804 58.945 -61.2149 -178.4452 56.063 176.3265 -66.7209 -176.2335 -55.97 60.9826 -61.1949 59.0686 176.0212 58.4027 -62.5253 -179.7742 168.1361 47.2081 -70.0408 -68.1121 170.9599 53.711 -25.8057 159.688 -140.2026 45.291 94.3754 -80.131 55.7881 175.2442 -64.9379 177.3447 -63.1992 56.6187 -52.8986 66.5574 -173.6247 -51.2888 70.4866 -173.8075 72.3473 -165.8773 -50.1714 -173.1004 -51.325 64.3809 54.5561 175.4179 -68.5283 176.6907 -62.4475 53.6063 -67.3112 53.5507 169.6044 -53.2285 69.1481 -174.8228 68.82 -168.8034 -52.7743 -176.1974 -53.8207 62.2084 69.1676 -52.0221 -174.3603 -50.9499 -172.1396 65.5222 -167.6958 71.1145 -51.2237 20.4108 -160.1002 137.8888 -42.6222 -99.4576 80.0313 -69.9212 50.7089 172.7528 167.5631 -71.8068 50.2371 50.781 171.4112 -66.5449 3.754 -175.7313 178.2616 -1.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 14970 LenP2D= 48372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.48D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00243 0.00418 0.00479 0.00537 0.00549 0.00574 0.00611 0.00725 0.00889 0.01072 0.01243 0.01414 0.01461 0.01784 0.01871 0.01959 0.02534 0.02634 0.02974 0.03262 0.03504 0.03644 0.03788 0.03876 0.04145 0.04234 0.04327 0.04355 0.04637 0.04691 0.04747 0.04763 0.04833 0.04837 0.04886 0.04942 0.05074 0.05184 0.05224 0.05247 0.05289 0.05400 0.05447 0.05544 0.05578 0.05617 0.05709 0.05800 0.06083 0.06350 0.06706 0.07098 0.07449 0.07573 0.07802 0.07960 0.07973 0.08117 0.08217 0.08236 0.08290 0.08315 0.08457 0.08781 0.08946 0.09077 0.10560 0.11250 0.11409 0.12474 0.12705 0.13126 0.13969 0.14367 0.15062 0.15346 0.15899 0.15991 0.15999 0.16003 0.16015 0.16044 0.16132 0.16502 0.16837 0.17131 0.18445 0.18559 0.19494 0.20144 0.21198 0.21545 0.22138 0.25603 0.26360 0.26802 0.27360 0.27383 0.27674 0.27897 0.28204 0.28318 0.28368 0.28509 0.28890 0.28946 0.29219 0.29307 0.29477 0.29621 0.31608 0.32874 0.33504 0.33606 0.33806 0.33914 0.33929 0.33965 0.34000 0.34023 0.34033 0.34036 0.34067 0.34091 0.34113 0.34126 0.34143 0.34160 0.34187 0.34253 0.34267 0.34359 0.34375 0.34416 0.34443 0.34492 0.34823 0.34945 0.35953 0.36036 0.39884 0.52677 0.53487 RFO step: Lambda=-3.12809790D-07. 1 2 0.00090952 0.00000089 0.00000085 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A108 A109 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 2.80750 1.87236 2.98178 2.96876 2.94781 2.10943 2.97511 2.95185 2.93769 2.90832 2.92411 2.09748 2.96014 2.93715 2.10622 2.91931 2.92230 2.10116 2.92314 2.89731 2.95081 2.94297 2.09162 2.09088 2.91895 2.09377 2.09994 2.09518 2.09711 2.09587 2.09606 2.92174 2.09617 2.09146 2.90531 2.09166 2.09356 2.89543 2.08915 2.10053 2.08562 2.08930 2.08720 2.91787 2.09414 2.09802 2.10199 2.57540 2.07170 2.08764 2.09076 2.08567 2.07019 1.89261 1.95904 1.98454 1.84194 1.96981 1.83665 1.85727 1.87161 1.91683 1.93925 1.86591 1.95744 1.91096 1.87317 1.93307 1.91130 1.95886 1.90354 1.88361 1.97085 2.13709 1.85650 1.81869 1.82973 1.82443 1.96223 1.96761 1.84558 1.95645 1.87029 1.85169 1.87181 1.74359 1.98497 2.07249 1.92495 1.86327 1.99963 1.91710 1.90412 1.89864 1.88729 1.85106 1.95786 1.91475 1.89876 1.92515 1.90173 1.86292 1.93713 1.90748 1.92451 1.91834 1.91860 1.85607 1.92852 1.90268 1.94278 1.91404 1.90673 1.86802 1.97738 1.89248 1.92428 1.89946 1.89589 1.87132 1.95973 1.91024 1.93544 1.89022 1.90003 1.86524 1.75677 1.97042 1.96489 1.97159 1.93771 1.86422 1.95875 1.93402 1.95450 1.87766 1.86721 1.86706 1.96372 1.92266 1.91719 1.89295 1.91310 1.85066 1.84447 1.93788 1.89825 1.95062 1.91750 1.91354 1.93156 2.15264 2.19359 1.93873 1.91452 1.96623 1.87657 1.88623 1.87839 1.94254 2.14939 2.19094 -3.10059 -0.98234 1.12467 -0.98980 -3.01126 1.15500 3.03066 1.00920 -1.10773 1.00161 -1.01985 -3.13678 3.12009 0.97634 -1.09901 -0.89277 -3.03652 1.17131 1.12545 -1.01831 -3.09366 3.10584 0.96295 -1.05915 0.84854 -1.29435 2.96674 -1.15730 2.98300 0.96090 1.00809 -3.04295 -1.02720 3.06306 -0.98799 1.02776 -1.12541 1.10673 3.12248 3.00274 0.89220 -1.15159 0.97768 -1.13286 3.10654 -1.14662 3.02603 0.98224 -0.90315 1.19635 -3.00364 1.19138 -2.99230 -0.90911 -3.02352 -0.92401 1.15917 1.06934 -3.01879 -0.92825 -3.08612 -0.89106 1.19947 -0.99976 1.19530 -2.99735 -0.93744 -3.08346 1.16776 -3.03065 1.10652 -0.92545 1.15457 -0.99145 -3.02341 -1.14010 2.97143 0.99300 2.78578 0.61413 -1.36431 0.87359 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-0.00001 0.00014 -0.00015 0.00008 0.00002 0.00003 0.00017 0.00007 0.00003 0.00006 0.00006 0.00007 0.00006 0.00022 0.00003 0.00007 0.00001 0.00002 0.00010 0.00023 0.00002 -0.00005 0.00009 0.00007 0.00001 -0.00004 -0.00004 0.00008 0.00012 0.00004 0.00006 0.00004 0.00010 0.00004 0.00007 0.00029 -0.00003 0.00008 -0.00001 0.00002 -0.00002 -0.00004 -0.00015 0.00015 -0.00015 0.00011 -0.00005 0.00010 0.00010 0.00008 -0.00003 0.00002 0.00002 -0.00019 0.00026 -0.00009 -0.00006 -0.00001 -0.00007 -0.00007 -0.00004 0.00020 0.00000 -0.00021 0.00007 -0.00001 -0.00001 -0.00004 0.00023 -0.00005 -0.00014 0.00004 -0.00021 -0.00006 -0.00003 0.00009 0.00008 0.00015 -0.00016 0.00005 0.00015 0.00003 -0.00008 0.00001 -0.00016 0.00000 -0.00006 0.00012 -0.00003 0.00015 -0.00016 0.00010 -0.00001 -0.00003 0.00005 0.00006 0.00008 0.00004 0.00007 -0.00010 -0.00007 -0.00002 0.00008 -0.00014 0.00010 -0.00021 0.00017 -0.00001 -0.00013 0.00001 -0.00016 -0.00005 0.00005 0.00025 -0.00006 -0.00007 -0.00002 -0.00001 -0.00001 0.00018 -0.00001 -0.00012 0.00004 0.00016 -0.00013 0.00006 0.00012 0.00007 0.00022 0.00001 -0.00018 -0.00023 -0.00010 0.00025 -0.00017 0.00012 0.00002 0.00005 -0.00001 -0.00006 -0.00014 0.00005 0.00014 -0.00018 0.00287 0.00299 0.00290 -0.00014 -0.00027 -0.00039 -0.00020 -0.00033 -0.00045 -0.00018 -0.00031 -0.00043 0.00017 0.00004 0.00024 0.00027 0.00013 0.00033 0.00022 0.00008 0.00028 0.00056 0.00063 0.00050 0.00052 0.00059 0.00046 0.00055 0.00063 0.00049 0.00042 0.00028 0.00036 0.00058 0.00043 0.00052 0.00074 0.00059 0.00068 -0.00041 -0.00035 -0.00039 -0.00037 -0.00032 -0.00035 -0.00044 -0.00038 -0.00042 0.00304 0.00293 0.00310 0.00271 0.00260 0.00278 0.00289 0.00278 0.00295 -0.00067 -0.00049 -0.00069 -0.00050 -0.00031 -0.00051 -0.00071 -0.00052 -0.00072 0.00000 0.00003 -0.00010 -0.00020 -0.00016 -0.00029 -0.00011 -0.00007 -0.00020 0.00035 0.00043 0.00031 0.00027 0.00035 0.00023 0.00037 0.00045 0.00033 -0.00048 -0.00035 -0.00057 -0.00018 -0.00005 -0.00027 -0.00029 -0.00016 -0.00038 -0.00046 -0.00050 -0.00064 -0.00053 -0.00057 -0.00071 -0.00044 -0.00048 -0.00062 -0.00027 -0.00058 -0.00061 -0.00033 -0.00064 -0.00067 -0.00036 -0.00067 -0.00071 0.00040 0.00047 0.00035 0.00031 0.00039 0.00026 0.00021 0.00028 0.00015 -0.00035 -0.00020 -0.00029 -0.00013 -0.00009 0.00006 -0.00116 -0.00108 -0.00120 -0.00111 -0.00104 -0.00116 -0.00124 -0.00117 -0.00129 -0.00082 -0.00081 -0.00073 -0.00097 -0.00096 -0.00089 -0.00070 -0.00070 -0.00062 0.00014 0.00012 0.00035 0.00012 0.00009 0.00032 0.00011 0.00008 0.00031 0.00015 0.00026 0.00029 0.00017 0.00029 0.00032 0.00005 0.00017 0.00020 0.00024 0.00007 0.00048 0.00050 0.00033 0.00074 0.00054 0.00037 0.00078 -0.00004 0.00004 -0.00013 -0.00004 0.00019 0.00028 -0.00020 0.00001 -0.00037 -0.00015 0.00006 -0.00032 -0.00025 -0.00004 -0.00042 0.00024 0.00014 0.00011 0.00002 2.80725 1.87241 2.98169 2.96871 2.94795 2.10949 2.97490 2.95196 2.93790 2.90855 2.92405 2.09752 2.96012 2.93726 2.10619 2.91928 2.92231 2.10125 2.92313 2.89746 2.95065 2.94305 2.09164 2.09091 2.91912 2.09384 2.09996 2.09524 2.09717 2.09594 2.09612 2.92195 2.09620 2.09154 2.90531 2.09168 2.09366 2.89566 2.08917 2.10048 2.08570 2.08936 2.08721 2.91783 2.09410 2.09811 2.10210 2.57544 2.07176 2.08769 2.09086 2.08572 2.07026 1.89290 1.95901 1.98462 1.84192 1.96983 1.83663 1.85724 1.87146 1.91698 1.93910 1.86602 1.95740 1.91106 1.87327 1.93315 1.91127 1.95888 1.90355 1.88342 1.97111 2.13700 1.85645 1.81868 1.82966 1.82437 1.96219 1.96781 1.84558 1.95624 1.87036 1.85167 1.87180 1.74355 1.98521 2.07245 1.92480 1.86332 1.99943 1.91705 1.90410 1.89873 1.88737 1.85121 1.95770 1.91479 1.89890 1.92519 1.90165 1.86293 1.93697 1.90748 1.92444 1.91846 1.91857 1.85622 1.92836 1.90279 1.94277 1.91401 1.90678 1.86808 1.97747 1.89251 1.92434 1.89935 1.89582 1.87130 1.95981 1.91010 1.93554 1.89001 1.90019 1.86523 1.75664 1.97044 1.96473 1.97153 1.93776 1.86447 1.95868 1.93395 1.95448 1.87764 1.86720 1.86724 1.96371 1.92254 1.91723 1.89312 1.91297 1.85072 1.84459 1.93795 1.89847 1.95063 1.91732 1.91331 1.93146 2.15289 2.19342 1.93884 1.91454 1.96629 1.87656 1.88617 1.87826 1.94259 2.14952 2.19076 -3.09772 -0.97934 1.12757 -0.98994 -3.01152 1.15461 3.03046 1.00887 -1.10818 1.00143 -1.02016 -3.13721 3.12027 0.97638 -1.09878 -0.89250 -3.03639 1.17164 1.12566 -1.01823 -3.09338 3.10640 0.96359 -1.05865 0.84906 -1.29375 2.96720 -1.15674 2.98363 0.96140 1.00852 -3.04268 -1.02684 3.06363 -0.98756 1.02828 -1.12466 1.10733 3.12316 3.00234 0.89185 -1.15198 0.97731 -1.13318 3.10619 -1.14705 3.02564 0.98182 -0.90012 1.19928 -3.00054 1.19409 -2.98969 -0.90633 -3.02064 -0.92124 1.16212 1.06866 -3.01927 -0.92894 -3.08662 -0.89137 1.19896 -1.00047 1.19479 -2.99807 -0.93744 -3.08343 1.16767 -3.03084 1.10636 -0.92574 1.15447 -0.99152 -3.02362 -1.13975 2.97186 0.99331 2.78605 0.61447 -1.36408 0.87396 -1.29762 3.00701 -2.84111 1.33575 -0.77705 -0.57945 -2.68578 1.48461 1.33652 -0.76981 -2.88261 -1.00811 -3.12671 1.12205 3.03699 0.91839 -1.11604 1.01237 -1.10624 -3.14066 0.98125 3.08067 -1.14901 -3.06683 -0.96740 1.08611 -1.03093 1.06850 3.12201 0.99396 -1.11061 3.11579 2.94973 0.84516 -1.21163 -1.17631 3.00230 0.94552 -0.42989 2.81773 -2.45512 0.79250 1.64089 -1.39467 0.92391 2.99617 -1.19519 3.02742 -1.18350 0.90833 -0.98170 1.09056 -3.10080 -0.89859 1.19927 -3.04156 1.25408 -2.93124 -0.88888 -3.02588 -0.92802 1.11434 0.95529 3.06743 -1.17829 3.09540 -1.07564 0.96183 -1.14822 0.96392 3.00139 -0.95865 1.15592 -3.09487 1.14798 -3.02064 -0.98824 -3.10336 -0.98879 1.04360 1.21159 -0.89857 -3.02637 -0.89943 -3.00959 1.14580 -2.92137 1.25165 -0.87614 0.32758 -2.83961 2.43313 -0.73406 -1.75607 1.35992 -1.16978 0.88518 3.01528 2.98210 -1.24613 0.88397 0.96884 3.02380 -1.12928 0.06886 -3.04641 3.10142 -0.01385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000020 0.007056 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.359154e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 17 50 3 4 8 21 6 12 15 5 9 22 7 14 23 10 13 24 11 18 19 11 25 26 10 27 28 29 30 31 32 16 33 34 17 35 36 20 37 38 39 40 41 17 42 43 44 20 45 46 47 48 49 1.4857 0.9908 1.5779 1.571 1.5599 1.1163 1.5744 1.5621 1.5546 1.539 1.5474 1.1099 1.5664 1.5543 1.1146 1.5448 1.5464 1.1119 1.5469 1.5332 1.5615 1.5574 1.1068 1.1064 1.5446 1.108 1.1112 1.1087 1.1097 1.1091 1.1092 1.5461 1.1092 1.1068 1.5374 1.1069 1.1079 1.5322 1.1055 1.1116 1.1037 1.1056 1.1045 1.5441 1.1082 1.1102 1.1123 1.3628 1.0963 1.1047 1.1064 1.1037 1.0955 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A108 A109 17 3 3 3 4 4 8 2 2 2 6 6 12 2 2 2 5 5 9 4 4 4 7 7 14 3 3 3 10 10 13 5 5 5 11 11 18 2 2 2 11 11 25 4 4 4 10 10 27 6 6 6 9 9 29 7 7 7 8 8 31 3 3 3 16 16 33 6 6 6 17 17 35 5 5 5 20 20 37 3 3 3 39 39 40 12 12 12 17 17 42 1 1 1 13 13 16 7 7 20 7 7 7 46 46 47 14 14 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 19 19 19 20 20 20 50 4 8 21 8 21 21 6 12 15 12 15 15 5 9 22 9 22 22 7 14 23 14 23 23 10 13 24 13 24 24 11 18 19 18 19 19 11 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 17 42 43 42 43 43 13 16 44 16 44 44 20 45 45 46 47 48 47 48 48 18 49 49 108.4388 112.2449 113.706 105.5353 112.8619 105.232 106.414 107.2353 109.8265 111.1111 106.9089 112.1533 109.4901 107.3247 110.7566 109.5092 112.2347 109.0646 107.9229 112.9212 122.4463 106.3697 104.2031 104.8357 104.5323 112.4276 112.7355 105.7438 112.0962 107.1599 106.0938 107.2467 99.9003 113.7306 118.7452 110.2913 106.7577 114.5706 109.8419 109.0982 108.7839 108.1339 106.058 112.1769 109.7069 108.7907 110.303 108.9611 106.7373 110.9895 109.2904 110.266 109.913 109.9274 106.3449 110.4963 109.0157 111.3132 109.6665 109.2476 107.0297 113.2956 108.4309 110.2529 108.831 108.6267 107.2187 112.2844 109.4486 110.8925 108.3019 108.8636 106.8704 100.6554 112.897 112.5797 112.9636 111.0228 106.8118 112.228 110.8112 111.9847 107.5818 106.9833 106.9746 112.5128 110.1603 109.8468 108.4583 109.6126 106.035 105.6803 111.0325 108.7618 111.7626 109.8645 109.6378 110.67 123.337 125.6837 111.081 109.6937 112.6569 107.5196 108.0731 107.6241 111.2996 123.1507 125.5316 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 50 50 50 4 4 4 8 8 8 21 21 21 3 3 3 8 8 8 21 21 21 3 3 3 4 4 4 21 21 21 2 2 2 12 12 12 15 15 15 2 2 2 6 6 6 15 15 15 2 2 2 6 6 6 12 12 12 2 2 2 9 9 9 22 22 22 2 2 2 5 5 5 22 22 22 4 4 4 14 14 14 23 23 23 4 4 4 7 7 7 23 23 23 3 3 3 13 13 13 24 24 24 3 3 3 10 10 10 24 24 24 5 5 5 18 18 18 19 19 19 5 5 11 11 19 19 5 5 5 11 11 11 18 18 18 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 3 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 5 5 37 37 38 38 12 12 12 42 42 42 43 43 43 7 7 45 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 20 20 20 13 16 44 6 12 15 6 12 15 6 12 15 5 9 22 5 9 22 5 9 22 11 25 26 11 25 26 11 25 26 10 13 24 10 13 24 10 13 24 16 33 34 16 33 34 16 33 34 39 40 41 39 40 41 39 40 41 7 14 23 7 14 23 7 14 23 10 27 28 10 27 28 10 27 28 11 18 19 11 18 19 11 18 19 20 37 38 20 37 38 20 37 38 9 29 30 9 29 30 9 29 30 17 35 36 17 35 36 17 35 36 8 31 32 8 31 32 8 31 32 20 45 20 45 20 45 46 47 48 46 47 48 46 47 48 7 31 32 7 31 32 7 31 32 6 29 30 6 29 30 6 29 30 17 42 43 17 42 43 17 42 43 1 16 44 1 16 44 1 16 44 18 49 18 49 18 49 1 13 44 1 13 44 1 13 44 14 49 14 -177.6508 -56.2838 64.4387 -56.7112 -172.5324 66.1765 173.644 57.8228 -63.4683 57.388 -58.4332 -179.7243 178.7683 55.9401 -62.9689 -51.1519 -173.98 67.111 64.4834 -58.3448 -177.2538 177.9517 55.1733 -60.6846 48.6178 -74.1606 169.9816 -66.3081 170.9134 55.0556 57.7595 -174.3482 -58.8545 175.5003 -56.6074 58.8863 -64.481 63.4112 178.905 172.0445 51.1192 -65.9812 56.0171 -64.9082 177.9915 -65.6963 173.3785 56.2781 -51.747 68.546 -172.0961 68.2611 -171.446 -52.0881 -173.2351 -52.9421 66.4158 61.2684 -172.9638 -53.185 -176.8218 -51.054 68.7247 -57.282 68.4858 -171.7355 -53.7113 -176.6691 66.9079 -173.6433 63.3989 -53.0241 66.1521 -56.8058 -173.2288 -65.3227 170.2506 56.8947 159.6136 35.1869 -78.169 50.0531 -74.3737 172.2704 -162.7556 76.5531 -44.4889 -33.1896 -153.8808 85.0772 76.5934 -44.0978 -165.1398 -57.7342 -179.1188 64.3254 174.0367 52.6522 -63.9036 58.0295 -63.355 -179.9109 56.2366 176.5424 -65.7981 -175.6974 -55.3916 62.2678 -59.0468 61.259 178.9184 56.9271 -63.6605 178.5016 168.9894 48.4018 -69.4361 -67.4092 172.0032 54.1654 -24.6111 161.455 -140.6515 45.4147 94.0216 -79.9123 53.0025 171.7299 -68.4102 173.5225 -67.7501 52.1098 -56.1762 62.5512 -177.5888 -51.4387 68.7594 -174.2263 71.9092 -167.8927 -50.8784 -173.3299 -53.1318 63.8825 54.7259 175.7443 -67.5308 177.3468 -61.6348 55.0901 -65.7946 55.2238 171.9487 -54.9349 66.2146 -177.3395 65.7643 -173.0863 -56.6404 -177.8127 -56.6633 59.7826 69.4052 -51.4882 -173.4255 -51.5626 -172.456 65.6067 -167.4133 71.6933 -50.2439 18.7716 -162.7 139.4154 -42.0562 -100.6264 77.902 -67.0121 50.7165 172.7841 170.8703 -71.401 50.6665 55.5246 173.2532 -64.6793 3.9317 -174.5543 177.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:19,15,20,14,10,9,16,8,18,11,12,13,6,17,4,5,2,7,3,1/CRV:3.3,9.3/rA:50OCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s2;s4;s6s9;s7s8;s3;s6;s5;s3;s12;s1s13s16;s7;s7;s14s18;s2;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737372 0.000000 3.665699 1.573528 0.000000 5.706860 1.566789 2.599200 0.000000 6.857638 2.500986 3.918587 1.529191 0.000000 3.000338 2.525711 1.563126 2.964327 4.344914 0.000000 7.684996 2.993998 4.453876 2.549019 1.544921 5.307461 0.000000 5.789293 1.555279 2.633842 2.597701 2.909338 3.954618 2.536090 0.000000 5.296121 2.559299 3.021071 1.533827 2.538030 2.524618 3.914900 3.948327 0.000000 4.349031 2.976655 2.575237 2.542182 3.899104 1.533957 5.091094 4.469175 1.527841 0.000000 7.036920 2.599489 4.015768 3.012662 2.471940 5.122230 1.531798 1.543864 4.425084 5.355251 0.000000 3.041168 2.572543 1.554567 3.967514 5.069009 2.517103 5.395814 3.088670 4.414259 3.907868 4.544697 0.000000 2.400463 3.926628 2.584857 4.433565 5.863506 1.538439 6.771353 5.200974 3.891102 2.537844 6.509326 2.962432 0.000000 8.054169 3.953445 5.241939 2.661156 1.526620 5.420083 2.430247 4.390704 3.123287 4.603479 3.749073 6.505277 6.894630 0.000000 4.724779 2.570613 1.550330 3.134380 4.508549 2.581920 4.792749 3.154299 3.709762 3.120117 4.542025 2.518577 3.126793 5.688352 0.000000 2.413392 3.956187 2.584242 5.167781 6.422936 2.954488 6.845231 4.574337 5.324983 4.414370 6.061477 1.534087 2.539947 7.784928 3.099462 0.000000 1.427594 4.424830 3.026089 5.347579 6.681609 2.538061 7.410999 5.437209 5.056968 3.898564 6.838326 2.549441 1.529382 7.890055 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2.428139 3.239615 3.709420 5.082158 5.632968 0.000000 5.132584 2.860781 3.463169 2.167245 2.726246 2.814373 4.200817 4.248183 1.097625 2.152254 4.579643 4.616793 4.182496 3.281926 4.475719 5.558709 5.195905 4.931259 5.083130 4.544460 2.601067 3.043636 2.523405 2.537392 4.899283 4.877809 1.759596 0.000000 4.422049 3.955530 3.521147 3.476212 4.674649 2.167030 5.995707 5.486579 2.146429 1.096851 6.308882 4.681304 2.731381 5.178625 4.114435 4.980240 4.145744 6.977226 6.428572 6.609587 4.050578 3.794458 4.788839 2.452841 5.817878 6.044825 2.478916 2.423603 0.000000 4.986929 3.425705 2.868268 2.859126 4.282613 2.179266 5.311809 4.748008 2.163474 1.095851 5.687220 4.280557 2.820364 4.888788 2.824075 4.664148 4.250341 6.477884 5.358727 6.283397 3.991956 2.681015 4.756273 3.049488 4.768699 5.442931 2.442552 3.057573 1.755497 0.000000 6.936304 2.920188 4.378713 3.435632 2.725184 5.315059 2.173176 2.165283 4.631277 5.628948 1.097944 4.736418 6.726657 3.951246 5.202836 6.268136 6.962655 2.799591 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7.039424 7.168624 7.474297 7.254280 1.780053 0.000000 5.552964 2.793184 2.220988 2.779700 4.153864 2.940985 4.525146 3.431818 3.347218 2.913151 4.612514 3.523666 3.646804 5.176174 1.103661 4.150326 4.538471 5.968687 4.147675 6.242039 3.810341 2.131332 4.841042 3.914795 2.970565 4.103475 3.865918 4.290185 3.931161 2.340172 5.371188 5.231735 4.361694 3.756875 4.503876 3.263126 5.728482 4.957770 0.000000 5.427206 2.907005 2.204610 3.670888 4.827481 3.554077 4.771847 2.889729 4.567853 4.184051 4.310124 2.737871 4.087910 6.127913 1.105608 3.408698 4.374010 6.301575 4.452971 6.912319 3.878035 3.280018 5.335047 4.342878 2.226942 3.162118 5.307464 5.284442 5.212915 3.891236 5.081193 4.670042 3.733384 2.487006 5.148466 3.811277 6.788601 6.106180 1.782586 0.000000 4.581655 3.554620 2.218584 4.104498 5.553411 2.811085 5.936643 4.196122 4.400932 3.446760 5.652592 2.864725 2.770286 6.726334 1.104499 2.842508 3.289742 7.437612 5.712460 7.794765 4.356501 3.761335 6.013593 3.815745 3.805984 4.451349 5.105851 5.148821 4.262553 3.008890 6.281176 6.212732 3.887759 3.187527 3.775912 2.182426 7.172020 6.626439 1.774853 1.776318 0.000000 3.435405 4.366771 2.901339 5.477227 6.803697 3.433501 7.124932 4.834895 5.728688 4.729664 6.386510 2.190785 2.874414 8.180321 2.822564 1.108173 2.166959 8.621129 7.213347 9.129602 4.771774 5.494507 6.942102 3.989706 4.706337 4.548800 6.657136 6.127873 5.352797 4.721037 6.765852 6.865501 3.095002 2.487650 3.876693 2.765354 8.545171 8.325469 3.857418 2.997072 2.275540 0.000000 2.716058 4.749663 3.549340 6.101298 7.239793 3.959835 7.570220 5.148205 6.315531 5.476383 6.588766 2.188294 3.504598 8.696563 4.112675 1.110226 2.183476 8.971485 7.970856 9.534097 4.771533 6.405462 7.106357 4.032575 5.330902 4.552063 7.360870 6.416320 5.989197 5.791134 6.699787 7.064023 2.488041 2.504139 4.314322 3.890609 8.969029 9.050792 5.183120 4.223780 3.859584 1.772100 0.000000 2.123086 5.503695 4.034352 6.388024 7.770723 3.517821 8.499234 6.453445 6.037366 4.741386 7.909687 3.522214 2.182454 8.993127 4.423930 2.185366 1.112323 9.891418 8.813956 10.141485 5.565991 6.610460 7.739061 3.782865 6.592472 6.226675 6.911969 6.209082 4.853266 4.952022 8.071710 8.603926 3.876182 4.334853 2.532129 2.441280 9.068104 9.182446 5.225162 5.041066 3.758553 2.440024 2.549646 0.000000 9.749521 5.210086 6.735039 4.795527 3.418187 7.572697 2.323786 4.522768 5.977989 7.323783 3.037481 7.484433 9.075053 3.452388 7.131755 9.003216 9.646030 1.096295 3.046567 2.191400 5.344959 5.033286 3.574795 7.527187 4.863214 5.198973 6.094340 6.030390 8.155542 7.597150 3.145584 3.038340 7.390230 7.252107 9.703534 9.388356 4.270549 4.016805 6.813188 6.950329 8.233482 9.312191 9.590567 10.707404 0.000000 8.950963 4.313895 5.404655 3.368469 2.836205 6.188362 2.213521 4.036414 4.553839 5.595603 3.516540 6.612449 7.516442 2.851722 5.166865 7.882213 8.409704 2.701385 1.104734 2.971753 5.042909 2.836436 3.860937 6.617001 3.773254 5.096547 4.427489 5.210046 6.507006 5.403531 4.360188 3.816741 6.964538 6.499416 8.175364 7.471885 3.925125 2.439964 4.449991 5.108006 6.152909 7.868418 8.734098 9.324582 3.354819 0.000000 9.216033 4.506567 5.642630 4.152447 3.560294 6.767970 2.196986 3.605701 5.606339 6.557402 2.854877 6.512833 8.070113 4.039801 5.417548 7.863416 8.681137 2.734551 1.106382 3.689464 5.211780 3.775259 4.328238 7.129948 3.235820 4.458361 5.765242 6.143362 7.573074 6.442809 3.806104 2.625734 6.851366 6.117215 8.877650 8.064781 5.138358 3.998545 4.988370 5.013708 6.453456 7.838899 8.553653 9.608993 2.887777 1.783366 0.000000 7.806094 3.261897 4.125297 2.891832 2.977889 5.224949 2.232528 2.724055 4.324021 5.016022 2.773680 5.176109 6.434417 3.795122 3.718373 6.404639 7.132764 3.475510 1.103691 4.132675 4.200116 2.257453 3.898146 5.754968 2.137873 3.723998 4.581455 5.051561 6.072225 4.787417 3.830140 3.013807 5.678731 4.920549 7.258853 6.340641 4.804143 3.627610 3.210131 3.443352 4.732097 6.306041 7.208965 8.010836 4.068644 1.787481 1.783716 0.000000 10.105581 5.885975 7.353655 4.869404 3.420451 7.694287 3.442947 5.883130 5.464922 6.985827 4.714420 8.421963 9.217422 2.320241 7.828688 9.841907 10.099143 2.189241 4.138862 1.095498 5.908951 5.166442 3.601876 7.608329 6.303490 6.745062 5.157575 5.421867 7.550992 7.295193 4.699716 5.201226 8.277444 8.516706 9.587694 9.555019 2.656653 2.814230 7.274816 7.997773 8.851765 10.207096 10.587163 11.149415 2.639005 3.778646 4.501576 5.126607 0.000000 0.990812 5.341579 4.321301 6.463333 7.539127 3.872077 8.269012 6.209739 6.161591 5.283044 7.455666 3.372631 3.280108 8.832566 5.367341 2.644671 2.029799 9.500198 8.973351 9.800090 4.944480 7.039430 7.169024 3.439488 6.706703 5.743879 7.175454 5.928649 5.380700 5.921536 7.291547 8.172239 2.989932 4.196906 3.485905 4.138427 8.803240 9.302370 6.240473 5.866851 5.152511 3.609787 2.436810 2.406306 10.226477 9.607714 9.721584 8.377197 10.756189 0.000000 0.7766041 0.1996206 0.1814605 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= 253 254 254 254 254 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 16290 NPrTT= 80710 LenC2= 14937 LenP2D= 48168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 254 254 254 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -815.588015726253 -815.716734071878 -0.128718345625 -816.077215683413 -0.360481611535 -816.083506122767 -0.006290439354 -816.089228130138 -0.005722007370 -816.089957788161 -0.000729658024 -816.090024296261 -0.000066508099 -816.090029450408 -0.000005154147 -816.090451111540 -0.000421661131 -816.090452346914 -0.000001235375 -816.090452327518 0.000000019396 -816.090452410506 -0.000000082988 -816.090452412808 -0.000000002302 -816.090452413778 -0.000000000970 -816.090452413860 -0.000000000082 -816.090452413872 -0.000000000013 -816.090452414 16 8.127201198127e+02 -5.370653653588e+03 2.004977535318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.91460228e-01 -5.10951250e-01 -3.11491876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 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 1 0.009393085 0.019929689 0.026230049 0.000572384 -0.001657589 -0.005339221 0.002483960 -0.003465048 -0.001428224 -0.002174954 -0.000134732 0.005696271 -0.017479576 0.002770531 -0.010469525 -0.001369835 0.002673941 -0.003999431 -0.001907247 -0.005314042 0.007472030 -0.000913133 0.003361852 -0.000985603 -0.000132647 -0.000508774 -0.002785648 -0.000373964 -0.000637027 0.002716700 -0.001005180 -0.003295960 -0.000727971 0.002620060 0.002111520 0.000416462 0.003835455 -0.002350220 0.005898249 0.000107551 0.004245045 0.007836945 0.000045126 0.001443737 0.001916232 0.004938343 -0.001871284 -0.005013533 -0.001721217 -0.002819465 -0.020595340 0.005995014 -0.011257985 0.002295217 -0.002399761 0.001631643 -0.003805589 0.011957705 0.009203602 0.002265901 -0.001896699 0.004493497 0.007884387 0.000371507 -0.002486718 -0.009489820 0.002018093 -0.004804722 0.004278529 0.000015922 -0.002399849 0.007145419 -0.000347358 -0.002271289 -0.008095740 -0.005434284 -0.004012503 0.003126673 0.006112614 0.004806108 -0.002331720 0.000295274 0.000598459 0.008567886 -0.005311540 0.006096861 0.001353707 -0.000301538 -0.000779229 -0.008559750 0.001560887 0.003104260 0.006831619 0.002447950 -0.007824337 -0.001870905 0.001490757 0.002523071 0.007121190 0.003603410 -0.005884023 -0.002141695 -0.003418901 0.004950663 0.001999975 -0.001815507 -0.001746945 -0.007218793 -0.001153053 0.009062905 -0.000425139 -0.000202263 0.005022900 -0.008799669 0.005035238 0.004786215 -0.002766670 0.002466898 -0.006538541 -0.000051467 -0.007270630 0.001164586 -0.001946376 -0.001778914 -0.001928379 -0.007319142 -0.006679060 -0.005369543 0.003094142 -0.009499921 -0.000564725 -0.010113878 0.006488757 -0.008813300 0.002169868 0.003545627 0.005158258 -0.000711263 0.003584138 -0.004946083 0.000878194 -0.007096719 -0.001911320 -0.002629927 0.008988989 0.005792258 0.002131237 -0.008290845 -0.009337969 0.010295153 0.026230049 0.005923852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -816.101032556498 -816.101072042213 -0.000039485715 -816.101591512694 -0.000519470481 -816.101592051251 -0.000000538557 -816.101592774404 -0.000000723153 -816.101592954211 -0.000000179807 -816.101593001067 -0.000000046856 -816.101593003631 -0.000000002563 -816.101593003921 -0.000000000291 -816.101593003923 -0.000000000002 -816.101593004 10 8.116408219952e+02 -5.340306733578e+03 1.990465921741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748865 -9.942099 -9.899187 -9.899010 -9.891181 -9.889626 -9.887782 -9.886233 -9.885246 -9.884897 -9.884363 -9.882440 -9.881795 -9.881423 -9.881040 -9.880544 -9.878423 -9.877721 -9.873637 -9.873526 -0.914497 -0.779851 -0.759339 -0.716610 -0.702399 -0.679918 -0.669696 -0.646191 -0.631816 -0.608792 -0.605412 -0.588628 -0.554812 -0.536798 -0.530812 -0.498752 -0.492876 -0.475004 -0.465953 -0.456549 -0.428657 -0.426537 -0.419592 -0.405325 -0.397576 -0.392125 -0.381738 -0.380489 -0.372856 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0.00462 0.00344 -0.01818 0.02159 0.02787 -0.01056 -0.01541 -0.02359 -0.00381 0.01550 -0.00383 -0.00426 0.02231 0.01262 0.01131 0.00618 -0.01781 -0.02702 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13237 0.85946 0.94459 0.92688 1.26766 1.17695 0.98553 0.47503 0.42171 0.27016 1.17437 0.81392 0.71619 0.63428 0.85640 0.85492 0.88588 0.01061 0.04453 0.12633 1.17439 0.81384 0.71334 0.58983 0.85632 0.85811 0.84396 -0.03455 -0.06695 -0.17597 1.17430 0.81393 0.71764 0.59214 0.86590 0.85974 0.89672 0.02557 0.04629 0.12532 1.17435 0.81392 0.71735 0.63885 0.87010 0.84352 0.89688 0.05520 0.01967 0.15431 1.17432 0.81402 0.71822 0.58554 0.85396 0.85560 0.90838 -0.01755 0.00451 0.13874 1.17437 0.81394 0.72387 0.52477 0.85746 0.87260 0.84680 -0.07658 -0.04015 -0.07124 1.17427 0.81411 0.71735 0.66707 0.86611 0.88175 0.91177 0.10836 0.17951 0.22407 1.17429 0.81413 0.71956 0.65973 0.87322 0.88192 0.90331 0.09531 0.16277 0.21440 1.17428 0.81412 0.71790 0.66607 0.86897 0.89204 0.90051 0.10185 0.16410 0.19004 1.17431 0.81411 0.71967 0.67558 0.85913 0.89278 0.90037 0.11594 0.16376 0.20981 1.17429 0.81411 0.71994 0.66531 0.85572 0.89875 0.90485 0.05491 0.19224 0.21895 1.17426 0.81410 0.72183 0.65404 0.87342 0.89444 0.90499 0.10809 0.15875 0.21229 1.17428 0.81417 0.72223 0.67197 0.85368 0.90403 0.91052 0.09834 0.18045 0.23782 1.17422 0.81420 0.71817 0.75324 0.91922 0.91619 0.87919 0.25927 0.26104 0.17616 1.17429 0.81415 0.72121 0.65056 0.87543 0.87315 0.91308 0.09316 0.11267 0.27347 1.17449 0.81405 0.73951 0.59378 0.93315 0.89141 0.69893 0.17036 0.07460 -0.00755 1.17449 0.81400 0.75536 0.52539 0.88329 0.92898 0.76197 0.13094 0.08478 0.23993 1.17426 0.81423 0.72276 0.72025 0.92108 0.91768 0.86500 0.24914 0.26176 0.15490 1.17449 0.81411 0.75495 0.52107 0.89046 0.91259 0.76396 0.13354 0.03130 0.23413 0.51434 0.29136 0.51924 0.24700 0.51523 0.26631 0.51363 0.25411 0.51763 0.26579 0.51743 0.26650 0.51650 0.27561 0.51365 0.28497 0.51423 0.29234 0.51516 0.28391 0.51362 0.27656 0.51452 0.28795 0.51295 0.27147 0.51689 0.27373 0.51171 0.27199 0.51416 0.28577 0.51420 0.26459 0.51013 0.27487 0.51397 0.26109 0.51243 0.26946 0.51419 0.26687 0.51363 0.27349 0.51383 0.28840 0.51968 0.28333 0.51490 0.24422 0.51207 0.25633 0.51147 0.27264 0.51471 0.25791 0.51462 0.26295 0.49198 0.17570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H -0.460344 -0.117434 0.427682 -0.117566 -0.184145 -0.035752 0.374169 -0.544365 -0.498635 -0.489886 -0.525474 -0.499073 -0.516215 -0.567474 -0.870899 -0.501172 -0.082724 -0.299125 -0.801049 -0.230597 0.194302 0.233767 0.218454 0.232263 0.216579 0.216065 0.207887 0.201374 0.193434 0.200937 0.209819 0.197530 0.215576 0.209378 0.216310 0.200071 0.221210 0.214994 0.224936 0.218105 0.218943 0.212883 0.197777 0.196987 0.240879 0.231601 0.215898 0.227372 0.222427 0.332323 0.00000 -3.71656912e-01 -5.51092353e-01 -3.04950456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9447 -1.4007 -0.7751 1.8588 -119.6217 -122.4642 -125.1701 7.3132 1.0102 -3.1655 2.7969 -0.0456 -2.7514 7.3132 1.0102 -3.1655 -38.4360 6.6210 16.2426 10.8579 -33.4457 8.0748 -7.4107 -3.0614 5.4420 15.2509 -6085.9448 -1453.9291 -723.6714 172.0514 -21.4830 -9.7008 3.8602 -40.8627 -22.6806 -1276.9450 -1177.3776 -366.8136 -76.7943 -0.4062 36.8468 0 -816.101593 8.409E-9 4.903E-5 2.0794599,-0.0338766,-2.0455833,5.4371539,0.7510348,-2.3534667 C01 [X(C19H30O1)] -0.3716569 -0.5510924 -0.3049505 @ 0.000003912 -0.000000646 -0.000231317 0.000012118 0.000034414 -0.000077458 -0.000018776 0.000053517 0.000096732 -0.000094787 0.000011740 0.000031633 0.000006719 -0.000066567 -0.000021707 0.000061201 -0.000059590 -0.000040082 -0.000030938 0.000057430 -0.000073584 -0.000000995 -0.000074117 -0.000018316 0.000072771 -0.000031308 0.000017694 -0.000073344 0.000022402 -0.000005144 0.000022576 -0.000024255 0.000004405 0.000051313 -0.000007062 -0.000013310 0.000053764 0.000036280 -0.000023427 -0.000020342 0.000107544 0.000006646 -0.000016854 0.000008304 -0.000088198 -0.000056550 -0.000030421 -0.000062448 0.000009897 0.000100289 0.000356612 0.000014815 -0.000046059 0.000016066 -0.000020060 0.000024175 0.000058504 0.000010444 -0.000045157 0.000004245 -0.000004685 0.000014776 0.000036760 -0.000009438 0.000011145 -0.000026537 0.000020294 -0.000016198 0.000004676 0.000004602 -0.000018732 0.000059014 0.000001930 0.000023266 -0.000027174 -0.000018795 0.000000993 -0.000002054 0.000022052 0.000026737 0.000003374 -0.000008641 -0.000005400 0.000032416 -0.000023534 0.000017525 0.000031809 0.000009585 -0.000016823 -0.000021524 -0.000008982 0.000010125 0.000024736 0.000009108 -0.000023378 -0.000026934 -0.000012371 0.000010736 0.000015681 -0.000007509 -0.000033519 -0.000016045 -0.000008492 0.000002671 0.000035681 -0.000010141 0.000011841 -0.000044699 0.000000591 0.000001804 0.000013161 -0.000010753 -0.000025000 -0.000009341 0.000030178 0.000040934 -0.000005785 0.000011150 -0.000019940 -0.000000433 -0.000005326 0.000034353 0.000014256 0.000001368 0.000012516 0.000004725 -0.000034222 -0.000006409 0.000020211 -0.000037395 -0.000011128 -0.000073367 0.000041888 -0.000014813 0.000007076 0.000002440 0.000019860 -0.000016053 0.000023646 -0.000034614 -0.000030487 -0.000014049 -0.000014678 -0.000013761 0.000046669 -0.000012820 0.000006488 0.000001945 -0.000056745 0.000066582 244.20269999999988 AuxInfo=1/0/N:19,15,20,14,10,9,16,8,18,11,12,13,6,17,4,5,2,7,3,1/CRV:3.3,9.3/rA:50OCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s2;s4;s6s9;s7s8;s3;s6;s5;s3;s12;s1s13s16;s7;s7;s14s18;s2;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000101989 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:19,15,20,14,10,9,16,8,18,11,12,13,6,17,4,5,2,7,3,1/CRV:3.3,9.3/rA:50OCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s2;s4;s6s9;s7s8;s3;s6;s5;s3;s12;s1s13s16;s7;s7;s14s18;s2;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8858.inp" -scrdir="/scratch/" chk=000101989-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 000101989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 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 1 15.9949146 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000062 0.013697 0.002866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.812213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1722.0984348743 260 600 260 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.20269999999988 AuxInfo=1/0/N:19,15,20,14,10,9,16,8,18,11,12,13,6,17,4,5,2,7,3,1/CRV:3.3,9.3/rA:50OCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s2;s4;s6s9;s7s8;s3;s6;s5;s3;s12;s1s13s16;s7;s7;s14s18;s2;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.762046 0.000000 3.707915 1.577888 0.000000 5.729912 1.571001 2.614308 0.000000 6.873571 2.505314 3.934598 1.539017 0.000000 3.005163 2.537801 1.574359 2.989994 4.376647 0.000000 7.721706 3.016409 4.484700 2.588462 1.566440 5.357443 0.000000 5.817189 1.559913 2.627207 2.608747 2.918964 3.963200 2.550513 0.000000 5.295253 2.566212 3.039758 1.547375 2.562268 2.545956 3.967092 3.965389 0.000000 4.348212 2.989602 2.592468 2.566066 3.935092 1.544830 5.153906 4.486820 1.544644 0.000000 7.063546 2.622779 4.032286 3.054654 2.506653 5.157930 1.546857 1.557351 4.474479 5.407288 0.000000 3.088835 2.569374 1.562050 3.976671 5.068378 2.519751 5.404469 3.072997 4.422645 3.922002 4.531902 0.000000 2.409462 3.943403 2.598431 4.469305 5.904821 1.546411 6.828238 5.207841 3.927416 2.564205 6.543075 2.969701 0.000000 8.098863 3.992979 5.302092 2.711283 1.554273 5.496502 2.462568 4.429242 3.187850 4.686666 3.796928 6.544072 6.987082 0.000000 4.780829 2.583282 1.554556 3.159225 4.536759 2.596349 4.840198 3.152402 3.742363 3.146872 4.568952 2.544998 3.142723 5.768647 0.000000 2.497590 3.966368 2.596288 5.193604 6.442701 2.969612 6.869726 4.562802 5.355201 4.444409 6.058233 1.546116 2.551098 7.850181 3.114315 0.000000 1.485667 4.453954 3.054838 5.392426 6.726338 2.560890 7.465557 5.451122 5.100387 3.934529 6.867902 2.569588 1.537420 7.980937 3.718161 1.544069 0.000000 8.953662 4.398710 5.923578 3.796406 2.372818 6.644039 1.533191 3.973755 4.916482 6.292779 2.650386 6.815604 8.160498 2.392068 6.348831 8.305157 8.833207 0.000000 8.397007 3.671275 4.822356 3.105969 2.619302 5.816208 1.561501 3.093189 4.523741 5.498047 2.550756 5.861646 7.151762 3.172907 4.663607 7.197492 7.874500 2.483849 0.000000 9.157505 4.819976 6.292599 3.844828 2.375724 6.716779 2.383936 4.807090 4.598536 6.091435 3.707748 7.360180 8.243236 1.532198 6.758704 8.783834 9.092224 1.362845 3.194146 0.000000 4.408081 1.116260 2.163158 2.153032 2.711016 2.676892 3.408412 2.159502 2.727427 3.256768 2.880772 2.730088 4.094324 4.147305 3.509557 4.126513 4.460663 4.561449 4.413758 4.910101 0.000000 6.294771 2.205598 2.878408 1.109938 2.171741 3.404461 2.802541 2.912331 2.164116 2.837348 3.438138 4.339023 4.703240 3.048661 2.830218 5.434274 5.710198 4.070131 2.709660 4.153860 3.082310 0.000000 6.562462 2.618695 4.101482 2.139560 1.114567 4.430505 2.142443 3.083041 2.833844 4.195081 2.576326 5.003529 5.973466 2.127769 5.026266 6.413900 6.651250 2.653374 3.522501 2.675969 2.346702 3.061660 0.000000 2.598477 2.690811 2.159826 3.274516 4.404376 1.111885 5.464436 4.117041 2.733548 2.153218 5.156924 2.675180 2.140320 5.531832 3.515974 3.245075 2.746594 6.625836 6.197360 6.675549 2.349359 3.977296 4.177766 0.000000 6.305658 2.197843 2.838663 2.972985 3.449316 4.303824 2.878093 1.106839 4.387285 4.748665 2.181862 3.375754 5.399520 4.834193 2.771235 4.692706 5.688816 4.358526 2.820188 5.224582 3.082089 2.850701 3.895093 4.707316 0.000000 5.519073 2.187917 2.869842 3.547114 3.873180 4.247536 3.493056 1.106447 4.738054 5.083203 2.173056 2.706660 5.322076 5.404901 3.546708 4.182447 5.247157 4.788631 4.102810 5.699399 2.441922 3.933245 3.804633 4.265148 1.768283 0.000000 6.274681 3.527718 4.038128 2.185916 2.837868 3.509554 4.269362 4.783976 1.107973 2.191165 5.092947 5.484270 4.746053 2.898423 4.488854 6.366815 6.043171 4.999593 4.664801 4.421773 3.752382 2.473119 3.284724 3.759622 5.100695 5.660892 0.000000 5.099178 2.848567 3.466206 2.176456 2.742604 2.826446 4.233669 4.245290 1.111238 2.176285 4.605090 4.594292 4.210615 3.337909 4.498207 5.565977 5.222263 5.002845 5.108809 4.631410 2.549066 3.078477 2.566419 2.553316 4.896879 4.874894 1.780898 0.000000 4.397173 3.984418 3.545033 3.521482 4.737404 2.178857 6.081774 5.519971 2.186725 1.108720 6.381322 4.695727 2.746441 5.288672 4.142945 5.005881 4.169641 7.100775 6.494660 6.747312 4.052601 3.848063 4.882329 2.498082 5.841920 6.062111 2.541287 2.480934 0.000000 5.007082 3.434690 2.879071 2.878166 4.317688 2.192185 5.375035 4.758125 2.187676 1.109743 5.736398 4.300727 2.851181 4.979309 2.839295 4.696162 4.290367 6.572959 5.398681 6.393087 3.987591 2.702756 4.815927 3.085403 4.764199 5.436510 2.500233 3.095259 1.775754 0.000000 6.951648 2.946572 4.399780 3.473819 2.752277 5.349078 2.177341 2.194994 4.671659 5.675384 1.109085 4.722403 6.758449 3.978603 5.235736 6.266955 6.991015 2.834415 3.505332 3.788653 2.765239 4.123746 2.348622 5.112557 3.091821 2.460520 5.341725 4.533100 6.545033 6.191209 0.000000 7.863362 3.560705 4.811698 4.054218 3.496568 6.081862 2.206875 2.189638 5.527800 6.398318 1.109187 5.139057 7.387231 4.631824 5.151098 6.626611 7.602572 3.020063 2.765587 4.281316 3.883993 4.257503 3.625892 6.131838 2.450624 2.524625 6.111331 5.708629 7.407761 6.637339 1.783515 0.000000 2.795141 2.709629 2.183129 4.152634 5.040408 2.766214 5.467077 3.269781 4.487382 4.172911 4.509207 1.109246 3.357483 6.510389 3.497238 2.174407 2.852061 6.745677 6.198588 7.260487 2.401717 4.761320 4.732346 2.449949 3.879542 2.770682 5.592703 4.385639 4.825198 4.792165 4.432437 5.184225 0.000000 4.077571 2.859873 2.204951 4.345549 5.275296 3.499708 5.283900 2.761402 5.102142 4.772322 4.222321 1.106756 3.981150 6.803444 2.758029 2.169904 3.511206 6.710904 5.630977 7.439681 3.168825 4.591108 5.267145 3.703617 2.899123 2.161857 6.127828 5.335195 5.646268 5.030392 4.511046 4.609968 1.783861 0.000000 2.551400 4.713185 3.548342 5.037072 6.414828 2.180906 7.506202 6.094635 4.174729 2.769738 7.329167 3.950521 1.106856 7.344931 4.153556 3.491101 2.158135 8.743048 7.904758 8.677806 4.715509 5.340881 6.418396 2.469986 6.364651 6.244979 4.867800 4.320994 2.488474 3.162137 7.459311 8.241279 4.142519 5.007762 0.000000 3.368817 4.346280 2.906834 4.736287 6.253673 2.200153 7.082874 5.497904 4.297588 2.846894 6.886792 3.433203 1.107865 7.283774 2.860556 2.881411 2.166196 8.471059 7.165396 8.566688 4.743306 4.709326 6.503372 3.079750 5.468399 5.696579 4.981177 4.816927 3.111915 2.686233 7.261649 7.662108 4.085304 4.276066 1.778828 0.000000 8.034577 4.440960 5.658708 3.163147 2.230483 5.561633 3.425108 5.129138 3.124715 4.645534 4.589741 6.888875 7.019264 1.105529 6.289829 8.124310 8.063602 3.264373 4.257099 2.211685 4.385651 3.677977 2.397727 5.462022 5.652492 6.029261 2.703275 3.013027 5.032519 5.081374 4.573508 5.507037 6.742499 7.292353 7.217033 7.409173 0.000000 8.517553 4.410337 5.537343 2.952335 2.231154 5.714346 2.947390 4.866014 3.364326 4.717524 4.394940 6.914021 7.116828 1.111554 5.726706 8.127912 8.234489 3.010015 3.098059 2.192063 4.784441 2.897288 3.077177 5.942940 5.043418 5.923538 2.817389 3.806666 5.319853 4.771391 4.792691 5.145113 7.039424 7.168624 7.474297 7.254281 1.780053 0.000000 5.552964 2.793184 2.220988 2.779700 4.153863 2.940986 4.525146 3.431817 3.347218 2.913151 4.612514 3.523666 3.646805 5.176174 1.103661 4.150326 4.538471 5.968686 4.147675 6.242039 3.810341 2.131332 4.841042 3.914795 2.970565 4.103475 3.865919 4.290184 3.931161 2.340172 5.371188 5.231735 4.361694 3.756875 4.503877 3.263127 5.728482 4.957770 0.000000 5.427206 2.907005 2.204610 3.670888 4.827481 3.554077 4.771848 2.889729 4.567852 4.184051 4.310125 2.737871 4.087909 6.127914 1.105608 3.408698 4.374010 6.301575 4.452971 6.912319 3.878036 3.280018 5.335048 4.342878 2.226943 3.162119 5.307465 5.284441 5.212915 3.891237 5.081193 4.670043 3.733384 2.487006 5.148466 3.811277 6.788601 6.106181 1.782586 0.000000 4.581655 3.554620 2.218584 4.104498 5.553410 2.811084 5.936643 4.196121 4.400931 3.446759 5.652592 2.864725 2.770286 6.726333 1.104499 2.842508 3.289741 7.437611 5.712460 7.794765 4.356501 3.761335 6.013593 3.815744 3.805984 4.451349 5.105850 5.148819 4.262553 3.008889 6.281175 6.212733 3.887758 3.187527 3.775912 2.182426 7.172019 6.626438 1.774852 1.776318 0.000000 3.435405 4.366771 2.901339 5.477227 6.803697 3.433501 7.124932 4.834895 5.728688 4.729664 6.386510 2.190784 2.874414 8.180321 2.822564 1.108173 2.166958 8.621129 7.213347 9.129602 4.771774 5.494508 6.942102 3.989706 4.706337 4.548800 6.657135 6.127872 5.352796 4.721037 6.765852 6.865502 3.095002 2.487650 3.876693 2.765354 8.545171 8.325469 3.857418 2.997072 2.275541 0.000000 2.716059 4.749663 3.549341 6.101299 7.239794 3.959834 7.570221 5.148206 6.315532 5.476384 6.588766 2.188295 3.504598 8.696563 4.112675 1.110227 2.183477 8.971486 7.970856 9.534098 4.771534 6.405463 7.106357 4.032576 5.330903 4.552063 7.360871 6.416320 5.989197 5.791135 6.699788 7.064023 2.488042 2.504140 4.314322 3.890610 8.969030 9.050793 5.183121 4.223781 3.859585 1.772101 0.000000 2.123086 5.503694 4.034352 6.388024 7.770722 3.517821 8.499234 6.453445 6.037366 4.741385 7.909687 3.522213 2.182454 8.993127 4.423930 2.185366 1.112323 9.891417 8.813956 10.141485 5.565991 6.610460 7.739061 3.782865 6.592472 6.226675 6.911969 6.209081 4.853266 4.952022 8.071710 8.603926 3.876181 4.334853 2.532129 2.441280 9.068105 9.182446 5.225162 5.041066 3.758553 2.440024 2.549646 0.000000 9.749520 5.210087 6.735038 4.795527 3.418187 7.572697 2.323786 4.522768 5.977989 7.323783 3.037480 7.484433 9.075053 3.452388 7.131755 9.003215 9.646029 1.096296 3.046567 2.191400 5.344959 5.033285 3.574795 7.527187 4.863213 5.198972 6.094340 6.030390 8.155542 7.597150 3.145583 3.038340 7.390230 7.252106 9.703534 9.388356 4.270549 4.016805 6.813188 6.950329 8.233482 9.312191 9.590567 10.707404 0.000000 8.950962 4.313895 5.404654 3.368468 2.836205 6.188362 2.213520 4.036413 4.553838 5.595603 3.516540 6.612449 7.516442 2.851721 5.166864 7.882213 8.409703 2.701385 1.104734 2.971753 5.042909 2.836435 3.860937 6.617001 3.773254 5.096547 4.427489 5.210045 6.507006 5.403531 4.360187 3.816741 6.964537 6.499416 8.175364 7.471885 3.925125 2.439964 4.449991 5.108006 6.152908 7.868417 8.734098 9.324581 3.354819 0.000000 9.216032 4.506568 5.642630 4.152446 3.560295 6.767970 2.196986 3.605701 5.606339 6.557402 2.854877 6.512833 8.070113 4.039800 5.417547 7.863415 8.681136 2.734551 1.106381 3.689464 5.211780 3.775259 4.328238 7.129948 3.235820 4.458361 5.765242 6.143362 7.573073 6.442809 3.806103 2.625734 6.851365 6.117215 8.877649 8.064781 5.138358 3.998545 4.988370 5.013708 6.453456 7.838898 8.553654 9.608993 2.887777 1.783366 0.000000 7.806093 3.261897 4.125297 2.891832 2.977889 5.224949 2.232528 2.724054 4.324020 5.016022 2.773680 5.176109 6.434417 3.795122 3.718372 6.404638 7.132763 3.475510 1.103691 4.132675 4.200116 2.257452 3.898147 5.754968 2.137872 3.723998 4.581455 5.051561 6.072225 4.787417 3.830139 3.013807 5.678731 4.920549 7.258853 6.340642 4.804144 3.627611 3.210131 3.443352 4.732097 6.306041 7.208965 8.010836 4.068644 1.787481 1.783716 0.000000 10.105581 5.885976 7.353656 4.869404 3.420452 7.694288 3.442947 5.883131 5.464922 6.985827 4.714420 8.421963 9.217422 2.320241 7.828688 9.841907 10.099143 2.189242 4.138863 1.095498 5.908951 5.166443 3.601877 7.608330 6.303491 6.745063 5.157575 5.421868 7.550992 7.295193 4.699717 5.201227 8.277444 8.516706 9.587695 9.555019 2.656653 2.814231 7.274817 7.997773 8.851765 10.207096 10.587164 11.149416 2.639006 3.778647 4.501576 5.126608 0.000000 0.990812 5.341579 4.321301 6.463333 7.539127 3.872076 8.269012 6.209739 6.161592 5.283044 7.455666 3.372631 3.280108 8.832566 5.367341 2.644672 2.029800 9.500198 8.973352 9.800090 4.944480 7.039430 7.169024 3.439488 6.706703 5.743879 7.175454 5.928649 5.380700 5.921536 7.291547 8.172239 2.989932 4.196906 3.485905 4.138427 8.803241 9.302371 6.240474 5.866851 5.152512 3.609787 2.436810 2.406307 10.226476 9.607714 9.721583 8.377197 10.756189 0.000000 C19H30O 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 0 244.20269999999988 AuxInfo=1/0/N:19,15,20,14,10,9,16,8,18,11,12,13,6,17,4,5,2,7,3,1/CRV:3.3,9.3/rA:50OCCCCCCCCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5;s2;s4;s6s9;s7s8;s3;s6;s5;s3;s12;s1s13s16;s7;s7;s14s18;s2;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7766042 0.1996206 0.1814605 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= 16290 NPrTT= 80710 LenC2= 14937 LenP2D= 48168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.89D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -815.629402481858 -815.744344458858 -0.114941976999 -816.086496410429 -0.342151951572 -816.093085106509 -0.006588696079 -816.100298766318 -0.007213659810 -816.101044204773 -0.000745438454 -816.101125151369 -0.000080946596 -816.101133059773 -0.000007908404 -816.101560426059 -0.000427366286 -816.101561573940 -0.000001147881 -816.101561547009 0.000000026931 -816.101561658117 -0.000000111108 -816.101561662735 -0.000000004618 -816.101561664124 -0.000000001390 -816.101561664239 -0.000000000114 -816.101561664256 -0.000000000017 -816.101561664 16 8.116409809702e+02 -5.340306974605e+03 1.990465997097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754085. IVT= 225010 IEndB= 225010 NGot= 939524096 MDV= 363659672 LenX= 363659672 LenY= 363591631 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= 33930 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543489. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 2.20D+02 7.52D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 4.51D+01 2.87D+00. 150 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 9.79D-02 3.60D-02. 150 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.20D-05 4.72D-04. 62 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.86D-09 2.87D-06. 3 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.14D-13 1.83D-08. 1 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.15D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 666 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.822 -4.848 191.548 3.791 0.732 158.494 311.503 -9.722 343.217 4.326 -1.716 298.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6259.200S 2017-07-27T10:58:56.000+02:00 -18.74886 -9.94210 -9.89919 -9.89901 -9.89118 -9.88963 -9.88778 -9.88623 -9.88525 -9.88489 -9.88436 -9.88244 -9.88179 -9.88142 -9.88104 -9.88054 -9.87842 -9.87772 -9.87364 -9.87353 -0.91450 -0.77985 -0.75934 -0.71661 -0.70240 -0.67992 -0.66969 -0.64619 -0.63182 -0.60879 -0.60541 -0.58863 -0.55481 -0.53680 -0.53081 -0.49875 -0.49287 -0.47500 -0.46595 -0.45655 -0.42866 -0.42654 -0.41959 -0.40532 -0.39758 -0.39212 -0.38174 -0.38049 -0.37286 -0.36613 -0.34823 -0.34712 -0.34187 -0.33446 -0.33224 -0.32841 -0.32195 -0.31925 -0.31071 -0.31020 -0.30478 -0.29433 -0.29042 -0.28769 -0.28314 -0.28067 -0.27243 -0.26614 -0.26255 -0.25873 -0.25310 -0.24920 -0.22782 -0.22274 -0.20796 -0.20004 -0.01234 0.04654 0.07812 0.08448 0.08670 0.09293 0.10013 0.10508 0.10973 0.11272 0.11452 0.12032 0.12173 0.12802 0.12892 0.13590 0.13791 0.14156 0.14695 0.15031 0.15266 0.15799 0.16061 0.16286 0.16977 0.17188 0.17493 0.17784 0.18104 0.18721 0.19087 0.19238 0.19535 0.20139 0.20396 0.20622 0.21497 0.21837 0.22165 0.22477 0.22817 0.23171 0.23617 0.24036 0.24318 0.24938 0.25663 0.26722 0.26852 0.28179 0.28365 0.29080 0.29696 0.31034 0.31328 0.31353 0.32021 0.33819 0.34206 0.34586 0.35164 0.35409 0.36159 0.36415 0.36760 0.37426 0.38454 0.38762 0.39569 0.39794 0.40417 0.41342 0.42313 0.42479 0.43003 0.43473 0.44488 0.45439 0.46126 0.47751 0.47937 0.47978 0.48669 0.49383 0.49516 0.51085 0.52306 0.52590 0.53517 0.54436 0.55394 0.56096 0.57080 0.57794 0.59372 0.60128 0.60702 0.61189 0.62904 0.64641 0.65798 0.66633 0.68518 0.71572 0.72565 0.75040 0.77697 0.80310 0.81465 0.83088 0.84083 0.87109 0.88515 0.88984 0.89827 0.91720 0.92963 0.94528 0.96159 0.96698 0.97204 0.97907 0.98708 1.01960 1.02142 1.02413 1.03397 1.03651 1.05801 1.06440 1.09350 1.10602 1.11177 1.11968 1.13439 1.13879 1.14468 1.15001 1.16078 1.16515 1.17123 1.18270 1.18424 1.19934 1.20609 1.21163 1.21778 1.25688 1.27833 1.29527 1.30174 1.31406 1.32712 1.35621 1.39433 1.43013 1.45750 1.46595 1.47165 1.51504 1.54347 1.65717 1.66752 1.74933 22.42375 22.49846 22.55298 22.58353 22.60665 22.61547 22.63564 22.64960 22.66734 22.68181 22.68619 22.69410 22.71267 22.71792 22.72388 22.74663 22.75974 22.78142 22.80281 41.51846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H -0.460335 -0.117311 0.427682 -0.117426 -0.184196 -0.035558 0.374235 -0.544490 -0.498631 -0.489968 -0.525447 -0.499191 -0.516277 -0.567496 -0.870953 -0.501094 -0.082752 -0.299125 -0.801079 -0.230588 0.194261 0.233694 0.218438 0.232231 0.216579 0.216072 0.207883 0.201364 0.193447 0.200946 0.209800 0.197533 0.215607 0.209386 0.216312 0.200086 0.221213 0.214998 0.224942 0.218112 0.218960 0.212879 0.197774 0.196981 0.240881 0.231603 0.215900 0.227363 0.222427 0.332323 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 C C C C C C C C C C C C C C C C C C C -0.128012 0.076951 0.427682 0.116268 0.034243 0.196673 0.374235 -0.111838 -0.089384 -0.095574 -0.118114 -0.074199 -0.099879 -0.131285 -0.208940 -0.090441 0.114230 -0.058244 -0.126212 -0.008161 0.00000 3.68773998e-01 -5.54441234e-01 3.02472124e-01 2.29822419e+02 -4.84836177e+00 1.91547824e+02 3.79087557e+00 7.32087454e-01 1.58493869e+02 -7.5264 -0.0005 -0.0003 -0.0001 8.2721 19.5867 47.6124 68.3963 103.0796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4283 68.3192 103.0116 123.8282 146.0578 160.2689 203.6539 216.1822 226.2392 233.7783 244.1089 252.0069 259.1708 279.3294 291.9026 306.0414 320.2049 348.8736 362.7029 387.0589 398.1806 409.8299 422.1900 429.2576 463.3850 482.6126 502.1195 502.8720 517.2544 549.9342 561.3378 625.4316 687.9026 700.4666 714.7060 735.8056 777.3411 795.3582 799.0376 821.9579 834.0271 856.9997 883.4003 897.7496 913.6195 918.0769 928.2629 934.7074 940.8238 956.4029 958.9342 971.1341 981.0452 989.4688 991.3922 1009.9350 1015.4541 1041.4235 1056.3690 1060.8080 1074.1084 1089.0468 1095.2172 1105.9513 1111.0544 1121.3166 1135.1739 1138.7408 1148.7319 1158.3299 1163.9417 1167.3236 1181.4838 1190.7868 1206.3842 1212.2762 1230.1522 1240.0773 1246.6562 1253.8312 1266.9479 1271.1516 1284.6038 1298.5204 1307.4070 1311.1085 1320.4305 1324.9898 1329.8621 1333.0206 1335.8036 1338.0484 1343.5020 1349.4473 1354.6977 1361.6825 1368.9395 1370.4393 1379.4833 1381.3012 1391.9301 1448.6747 1457.3478 1458.1363 1463.3766 1464.2300 1465.9704 1472.2566 1472.8258 1480.3589 1485.5203 1489.9521 1494.7345 1600.9451 2907.9282 2921.4316 2937.9807 2949.1485 2952.1562 2954.2254 2961.5279 2963.7090 2964.0017 2970.7765 2974.8353 2979.1725 2982.3309 2989.2798 2991.9470 3012.2324 3015.0309 3018.1744 3023.6587 3032.4742 3035.6906 3042.9766 3043.8767 3064.5214 3067.5535 3078.3930 3082.7464 3123.2662 3159.6487 3557.1006 3.8475 3.4691 3.6751 1.7004 2.5614 2.2218 3.3383 2.3623 1.4065 2.8400 2.3914 2.2149 2.4386 2.1878 1.1403 2.1755 2.6089 2.2760 2.4194 2.4664 2.1511 2.4290 2.9045 3.0890 3.0416 2.2107 2.6728 2.5321 2.6410 2.6772 2.6801 2.7695 3.0113 3.0790 1.8784 1.7679 3.6584 2.2332 2.1517 2.7784 1.8490 2.1699 2.1260 1.7031 1.7961 1.9329 1.9738 1.5997 1.6049 1.9048 1.9427 1.8953 1.8234 2.0600 2.2407 1.8348 1.9352 2.0579 1.8419 2.0571 2.0611 1.4226 1.7816 1.5123 1.4670 2.2045 2.2035 1.4031 1.7697 1.5395 1.7092 1.7492 1.7651 2.2990 1.6314 1.5959 1.7131 1.3621 1.6108 1.3702 1.6044 1.6840 1.3157 1.2976 1.3243 1.4494 1.3604 1.4281 1.4977 1.4057 1.4012 1.3811 1.4351 1.5163 1.5793 1.4762 1.4782 1.3650 1.2091 1.5822 1.2405 1.0851 1.0798 1.0730 1.0860 1.0928 1.0932 1.0857 1.0881 1.0668 1.0614 1.0609 1.0555 6.2918 1.0816 1.0798 1.0807 1.0633 1.0793 1.0662 1.0594 1.0626 1.0634 1.0801 1.0625 1.0371 1.0402 1.0612 1.0611 1.0974 1.0980 1.0985 1.1016 1.0945 1.1005 1.1008 1.1006 1.0974 1.0981 1.0973 1.0984 1.0862 1.1059 1.0660 0.0051 0.0095 0.0230 0.0154 0.0322 0.0336 0.0816 0.0650 0.0424 0.0914 0.0840 0.0829 0.0965 0.1006 0.0572 0.1201 0.1576 0.1632 0.1875 0.2177 0.2009 0.2404 0.3050 0.3354 0.3848 0.3034 0.3970 0.3773 0.4163 0.4770 0.4976 0.6383 0.8396 0.8901 0.5653 0.5639 1.3025 0.8323 0.8094 1.1060 0.7578 0.9390 0.9775 0.8087 0.8833 0.9599 1.0021 0.8235 0.8370 1.0265 1.0525 1.0531 1.0340 1.1883 1.2975 1.1026 1.1757 1.3150 1.2110 1.3639 1.4010 0.9941 1.2591 1.0898 1.0670 1.6331 1.6730 1.0720 1.3759 1.2170 1.3643 1.4043 1.4517 1.9207 1.3989 1.3818 1.5274 1.2341 1.4750 1.2691 1.5173 1.6032 1.2793 1.2891 1.3337 1.4679 1.3974 1.4772 1.5606 1.4717 1.4731 1.4569 1.5262 1.6268 1.7076 1.6127 1.6321 1.5105 1.3556 1.7787 1.4161 1.3417 1.3512 1.3442 1.3702 1.3804 1.3841 1.3865 1.3907 1.3774 1.3800 1.3876 1.3894 9.5011 5.3889 5.4297 5.4962 5.4487 5.5421 5.4826 5.4743 5.4991 5.5045 5.6165 5.5398 5.4230 5.4513 5.5869 5.5965 5.8666 5.8809 5.8958 5.9342 5.9303 5.9752 6.0054 6.0078 6.0722 6.0882 6.1264 6.1500 6.2426 6.5050 7.9467 0.0839 0.2343 2.3897 0.4922 0.5785 0.2805 0.8934 0.3470 0.3425 0.9533 0.0779 0.0447 4.9449 5.8931 144.3006 4.2480 0.2609 0.3685 1.4240 1.7822 0.4066 6.0806 0.5912 0.8450 9.1290 2.5040 0.9806 1.0316 1.5515 1.0383 3.1601 2.9735 3.9049 1.3720 29.0722 29.3960 0.2574 1.5897 0.6976 7.3836 7.6663 7.7155 3.3335 6.4539 3.9169 11.1766 3.9847 7.1266 6.8258 4.8934 3.7824 6.1308 2.9881 3.8966 28.5551 2.8937 4.6964 22.7769 1.8403 2.2961 0.3479 3.3954 20.3008 11.2650 2.0009 3.8308 5.3309 6.7786 3.1372 3.0993 2.6043 8.3698 4.1463 1.8547 11.2408 9.1207 0.7021 12.7680 5.4826 3.8978 1.7971 3.1581 2.9210 2.0418 1.4848 0.7919 4.6636 4.2076 2.4073 2.0762 1.1098 2.4306 2.3384 0.9941 3.2871 1.4881 7.2791 2.8658 16.9364 3.4201 26.8202 7.3434 4.5199 4.1209 11.1934 2.9495 17.4019 14.0503 4.0571 2.8094 12.2594 4.3031 3.3667 3.9104 8.9437 14.6570 54.0634 20.4592 7.2372 34.5499 64.9026 49.5620 45.0071 26.1465 53.9152 30.4406 8.0215 33.4216 74.4327 44.3022 25.8174 37.6723 48.0417 30.6248 65.4576 23.8452 106.3415 41.1163 28.7311 41.3340 37.2167 8.3119 49.4777 2.2521 8 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 1 -0.12 0.06 -0.11 0.00 -0.03 0.10 0.02 -0.02 0.04 0.00 -0.02 0.08 0.03 -0.01 0.01 -0.01 -0.01 0.05 -0.01 0.01 -0.01 -0.01 -0.02 0.17 0.00 -0.02 0.12 0.01 -0.03 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