Gaussian 09 GINC-KIMIK2132 CBGUSER 000053422 EM64L-G09RevD.01 17-May-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 340.19909999999976 0 1 AuxInfo=1/0/N:20,21,23,24,22,15,14,16,19,25,11,13,10,9,17,12,26,18,8,6,7,5,2,3,4,1/CRV:17.3,21.1/rA:56OOOOOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s1;s8;s8;s10;s2s3s8;s9;s9;s11s14;s10;s2s13;s3s4;s16s18;s11;s13;s17;s18;s22;s5s24;s5s6s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18933.inp" -scrdir="/scratch/" chk=000053422.chk nprocshared=8 mem=31GB #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 000053422 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 4 8 12 17 12 18 18 25 26 26 56 26 9 10 12 13 14 27 11 16 28 15 20 29 30 17 21 31 15 32 33 34 35 19 36 37 22 38 19 23 39 40 41 42 43 44 45 46 24 47 48 49 50 51 25 52 53 54 55 1.4947 1.4379 1.4216 1.4451 1.4036 1.4297 1.4464 1.4209 1.3642 1.3557 0.981 1.2223 1.5705 1.5741 1.5424 1.5461 1.5192 1.1037 1.5913 1.5578 1.0979 1.5323 1.537 1.0997 1.0996 1.5616 1.5296 1.0982 1.5209 1.0951 1.0938 1.0982 1.0974 1.5147 1.0991 1.0968 1.5268 1.0977 1.5175 1.5317 1.0982 1.0977 1.0951 1.0958 1.0932 1.0945 1.0951 1.0941 1.5235 1.0959 1.0956 1.0954 1.0966 1.0955 1.522 1.0959 1.0965 1.0964 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A110 A111 A112 A113 A114 A115 A116 A117 4 12 12 1 25 26 1 1 1 9 9 10 8 8 8 13 13 14 8 8 8 11 11 16 10 10 10 15 15 20 2 2 2 3 3 8 9 9 9 17 17 21 9 9 9 15 15 32 11 11 11 14 14 34 10 10 10 19 19 36 2 2 2 13 13 22 3 3 3 4 4 19 16 16 16 18 18 39 11 11 11 41 41 42 13 13 13 44 44 45 17 17 17 24 24 47 18 18 18 49 49 50 22 22 22 25 25 52 5 5 5 24 24 54 5 5 6 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 8 17 18 18 26 56 9 10 12 10 12 12 13 14 27 14 27 27 11 16 28 16 28 28 15 20 29 20 29 29 3 8 30 8 30 30 17 21 31 21 31 31 15 32 33 32 33 33 14 34 35 34 35 35 19 36 37 36 37 37 13 22 38 22 38 38 4 19 23 19 23 23 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 24 54 55 54 55 55 6 7 7 111.215 111.1944 108.7251 113.8222 115.8035 111.9261 113.411 104.0018 105.1116 107.6951 105.531 121.352 111.3365 111.6151 106.4777 117.1696 103.7655 105.4128 111.9258 115.1817 107.7276 103.9994 108.8048 109.034 116.4417 111.9114 107.6996 108.2614 104.8582 107.0544 113.4886 112.3019 106.4458 110.0069 104.0981 110.0906 106.2733 114.5436 108.5735 110.242 110.0527 107.1307 106.9381 111.7851 111.9453 111.3518 107.551 107.235 112.5977 109.792 109.7255 109.3829 108.9798 106.1543 119.5154 108.9113 109.2083 105.7738 107.2937 105.2163 111.939 109.4329 104.9846 113.0835 108.7796 108.2375 116.567 106.1226 105.4499 113.3871 105.6312 109.2717 113.7526 108.5739 107.3884 109.7877 110.3395 106.7309 110.9798 110.8233 111.9605 107.8927 108.289 106.7041 111.0126 111.2598 111.4115 108.32 106.7158 107.9357 111.2598 109.5591 110.2751 109.4758 109.2765 106.8917 111.4418 110.211 111.6465 107.0706 109.2103 107.0616 111.4372 110.2423 109.6821 109.4385 108.3013 107.6423 108.849 109.7597 109.5962 110.1549 109.4752 108.9934 109.2263 126.6828 124.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 17 17 17 12 12 12 18 18 18 12 12 12 1 1 1 26 26 26 25 25 56 56 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 10 10 10 8 8 8 14 14 14 27 27 27 8 8 8 13 13 13 27 27 27 8 8 8 16 16 16 28 28 28 8 8 8 11 11 11 28 28 28 10 10 10 20 20 20 29 29 29 10 10 10 15 15 15 29 29 29 9 9 9 21 21 21 31 31 31 9 9 9 17 17 17 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 36 36 36 37 37 37 2 2 2 13 13 13 38 38 38 3 3 3 4 4 4 23 23 23 3 3 3 4 4 4 19 19 19 17 17 17 47 47 47 48 48 48 22 22 22 52 52 52 53 53 53 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 4 8 8 8 12 12 12 17 17 17 12 12 12 18 18 18 18 18 18 25 25 25 26 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 18 9 10 12 3 8 30 13 22 38 2 8 30 4 19 23 3 19 23 24 54 55 6 7 5 7 13 14 27 13 14 27 13 14 27 11 16 28 11 16 28 11 16 28 2 3 30 2 3 30 2 3 30 17 21 31 17 21 31 17 21 31 15 32 33 15 32 33 15 32 33 15 20 29 15 20 29 15 20 29 19 36 37 19 36 37 19 36 37 14 34 35 14 34 35 14 34 35 41 42 43 41 42 43 41 42 43 2 22 38 2 22 38 2 22 38 44 45 46 44 45 46 44 45 46 11 34 35 11 34 35 11 34 35 18 39 40 18 39 40 18 39 40 24 47 48 24 47 48 24 47 48 16 39 40 16 39 40 16 39 40 49 50 51 49 50 51 49 50 51 25 52 53 25 52 53 25 52 53 5 54 55 5 54 55 5 54 55 20.1127 151.6151 -91.6844 36.8343 160.9568 -73.4903 47.0532 34.0899 -92.0898 151.9354 173.8043 47.0361 -70.8921 15.062 -112.276 131.8538 -52.3961 71.2817 -169.0879 179.9997 59.3694 -60.2985 179.9759 -0.0064 -179.9941 -0.0112 -82.4315 50.5751 165.1146 163.0562 -63.9372 50.6023 32.0989 165.1056 -80.355 -73.6047 44.9121 166.8261 47.0182 165.5349 -72.5511 168.585 -72.8982 49.0157 155.3486 -77.2205 36.934 35.203 162.634 -83.2115 -87.3939 40.037 154.1915 -66.35 171.6764 52.0037 163.4833 41.5097 -78.1631 47.8056 -74.168 166.1592 68.7139 -53.3995 -173.7335 -161.2495 76.6371 -43.6969 -46.482 -168.5954 71.0706 -40.6519 -165.909 76.6918 -165.6159 69.127 -48.2722 78.2826 -46.9746 -164.3738 39.802 -81.8095 163.7873 162.6542 41.0427 -73.3606 -81.4052 156.9833 42.5801 45.6538 -76.4751 167.2195 172.7371 50.6082 -65.6972 -73.2427 164.6284 48.323 57.135 176.9953 -63.9967 -72.5181 47.3422 166.3502 174.9204 -65.2193 53.7888 31.4263 155.59 -84.1289 156.0966 -79.7397 40.5414 -85.9467 38.217 158.4981 -67.5818 53.1322 173.6297 172.6346 -66.6514 53.8462 52.8934 173.6074 -65.895 -57.2867 65.073 -179.2752 65.0982 -172.5421 -56.8903 -177.6888 -55.3291 60.3227 -35.205 87.3469 -157.5993 87.9516 -149.4965 -34.4427 -160.1109 -37.559 77.4948 -56.0169 65.1741 -177.4406 178.4599 -60.349 57.0362 57.8699 179.061 -63.5538 79.9521 -41.9297 -159.2944 -49.2633 -171.1451 71.4901 -166.7924 71.3258 -46.039 178.495 -62.7767 56.0705 -57.5071 61.2211 -179.9316 64.8016 -176.4702 -57.6229 178.306 -59.968 58.3897 57.0661 178.7922 -62.8501 -59.6893 62.0368 -179.6056 -59.35 61.0368 -179.1269 178.459 -61.1542 58.6821 61.3788 -178.2344 -58.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19915 LenP2D= 60997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.01D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00265 0.00322 0.00348 0.00378 0.00415 0.00455 0.00474 0.00535 0.00567 0.00835 0.01413 0.01532 0.01580 0.01661 0.02165 0.02194 0.02277 0.02316 0.02858 0.02928 0.03502 0.03564 0.03596 0.03630 0.03891 0.04074 0.04146 0.04251 0.04413 0.04506 0.04536 0.04674 0.04764 0.04861 0.04885 0.04901 0.04981 0.05045 0.05198 0.05207 0.05289 0.05328 0.05414 0.05452 0.05478 0.05525 0.05528 0.05541 0.05564 0.05757 0.05889 0.05965 0.06290 0.06965 0.07148 0.07353 0.07753 0.07939 0.08361 0.08413 0.08481 0.08498 0.08602 0.08731 0.09348 0.09441 0.09940 0.10973 0.11213 0.11271 0.11387 0.11654 0.12143 0.12244 0.12310 0.13236 0.13686 0.14333 0.15065 0.15604 0.15878 0.15911 0.15941 0.15997 0.16000 0.16000 0.16002 0.16018 0.16062 0.16136 0.16479 0.17108 0.18182 0.18609 0.19025 0.19479 0.20866 0.21651 0.21916 0.22098 0.22150 0.23442 0.23770 0.25004 0.25130 0.25255 0.25501 0.26023 0.27417 0.27592 0.28720 0.28920 0.29365 0.29381 0.29470 0.29663 0.29723 0.30095 0.30144 0.30213 0.31532 0.33372 0.33677 0.33719 0.33796 0.33837 0.33886 0.33897 0.33908 0.33937 0.33953 0.33973 0.33990 0.34058 0.34098 0.34115 0.34129 0.34134 0.34151 0.34176 0.34183 0.34203 0.34230 0.34232 0.34245 0.34284 0.34329 0.34360 0.34477 0.34619 0.35073 0.35530 0.37784 0.38704 0.39322 0.40879 0.41887 0.51213 0.52414 0.53539 0.94075 RFO step: Lambda=-1.69349885D-07. 1 2 3 0.00100275 0.00000101 0.00000000 0.00000216 0.00000209 0.00000209 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 A110 A111 A112 A113 A114 A115 A116 A117 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 3.00156 2.84120 2.72254 2.85025 2.72365 2.84469 2.81684 2.83437 2.58985 2.63106 1.87530 2.36668 2.95518 2.96353 2.95870 2.94260 2.90924 2.10507 2.99361 2.94678 2.09848 2.93325 2.92779 2.09922 2.10041 2.96789 2.91998 2.09509 2.91478 2.09142 2.08730 2.09873 2.09364 2.90340 2.08863 2.08864 2.91008 2.09391 2.90057 2.89111 2.08890 2.09205 2.09222 2.09099 2.08651 2.08564 2.09234 2.08935 2.91562 2.09112 2.09694 2.08390 2.08095 2.08633 2.88411 2.09716 2.08695 2.09039 2.08751 1.88534 1.87706 1.88555 2.02272 2.00793 1.88681 1.94131 1.87190 1.79666 1.92666 1.81686 2.10593 1.97145 1.93170 1.78716 2.08227 1.81469 1.84176 1.97114 1.95703 1.87040 1.82925 1.91005 1.92638 2.05031 1.93597 1.83872 1.90127 1.84106 1.88713 1.89889 1.94874 1.91079 1.98390 1.88471 1.83407 1.87264 1.96858 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0.00025 0.00023 0.00014 0.00017 0.00021 0.00012 0.00015 -0.00048 -0.00047 -0.00044 -0.00051 -0.00051 -0.00047 -0.00051 -0.00051 -0.00047 0.00166 0.00185 0.00150 0.00171 0.00190 0.00155 0.00156 0.00176 0.00141 0.00016 0.00025 0.00014 -0.00002 0.00007 -0.00005 -0.00008 0.00000 -0.00011 -0.00169 -0.00177 -0.00170 -0.00151 -0.00159 -0.00153 -0.00145 -0.00153 -0.00146 0.00022 0.00016 0.00014 0.00021 0.00015 0.00013 0.00008 0.00002 0.00001 0.00002 0.00011 0.00006 -0.00013 -0.00004 -0.00009 0.00005 0.00014 0.00009 -0.00009 -0.00017 0.00002 -0.00016 -0.00024 -0.00005 -0.00011 -0.00019 0.00000 3.00175 2.84121 2.72256 2.85064 2.72378 2.84475 2.81735 2.83454 2.58975 2.63110 1.87528 2.36661 2.95512 2.96358 2.95848 2.94241 2.90922 2.10503 2.99380 2.94698 2.09843 2.93331 2.92771 2.09919 2.10033 2.96791 2.92001 2.09507 2.91475 2.09142 2.08731 2.09871 2.09363 2.90352 2.08859 2.08863 2.90998 2.09387 2.90008 2.89102 2.08893 2.09208 2.09219 2.09098 2.08650 2.08564 2.09232 2.08934 2.91559 2.09110 2.09695 2.08391 2.08096 2.08633 2.88406 2.09714 2.08696 2.09037 2.08748 1.88529 1.87703 1.88539 2.02254 2.00793 1.88683 1.94128 1.87188 1.79671 1.92685 1.81719 2.10543 1.97136 1.93176 1.78727 2.08237 1.81469 1.84158 1.97127 1.95716 1.87035 1.82931 1.90989 1.92626 2.05023 1.93598 1.83877 1.90135 1.84098 1.88715 1.89908 1.94876 1.91076 1.98346 1.88456 1.83449 1.87267 1.96855 1.91758 1.90858 1.91073 1.88538 1.85087 1.94116 1.93860 1.94467 1.91376 1.87558 1.97011 1.91777 1.88416 1.89070 1.93872 1.85927 2.06754 1.86555 1.89229 1.88053 1.88310 1.86567 1.93730 1.91787 1.78688 1.98963 1.89979 1.92154 1.93403 1.86556 1.87241 2.01195 1.77770 1.99845 1.98198 1.94480 1.89656 1.85459 1.90608 1.87673 1.92774 1.93026 1.96792 1.87815 1.88235 1.87411 1.94540 1.94100 1.93680 1.88590 1.87023 1.88155 1.96501 1.91683 1.89201 1.90447 1.91974 1.86301 1.93800 1.92429 1.88809 1.91312 1.90474 1.89483 1.97916 1.91989 1.90365 1.87131 1.92018 1.86620 1.86419 1.88472 1.88770 1.96570 1.96062 1.89770 1.88360 2.21899 2.18059 0.41646 2.57939 -1.59529 0.64273 2.71141 -1.36857 0.65550 0.64580 -1.57112 2.67061 2.97537 0.79235 -1.23539 0.37491 -1.83038 2.30159 -1.03539 1.08597 -3.02263 -3.14084 1.02396 -1.02684 -3.13895 0.00118 -3.13793 0.00509 -1.40415 0.98221 2.93822 2.80316 -1.09367 0.86234 0.51939 2.90575 -1.42142 -1.37978 0.68248 2.79882 0.73784 2.80010 -1.36675 2.85859 -1.36233 0.75400 2.73250 -1.39451 0.66239 0.70512 2.86130 -1.36499 -1.46811 0.68807 2.74497 -1.14166 3.03866 0.93419 2.82625 0.72339 -1.38108 0.78216 -1.32070 2.85801 1.21037 -0.90652 -2.99470 -2.74063 1.42566 -0.66252 -0.71060 -2.82749 1.36751 -0.58741 -2.78976 1.45544 -2.72296 1.35787 -0.68011 1.49447 -0.70789 -2.74587 0.92529 -1.20047 3.07712 3.06999 0.94423 -1.06136 -1.15857 2.99886 0.99327 0.73256 -1.37988 2.88227 2.95178 0.83934 -1.18169 -1.30910 2.86165 0.84062 1.11925 -3.08668 -0.98810 -1.16348 0.91377 3.01235 3.12728 -1.07866 1.01992 0.49959 2.67652 -1.45422 2.64007 -1.46618 0.68626 -1.58067 0.59626 2.74871 -1.22785 0.87790 2.97231 2.97317 -1.20427 0.89014 0.89495 3.00069 -1.18808 -1.00290 1.12486 -3.12200 1.11174 -3.04369 -1.00737 -3.09728 -0.96952 1.06680 -0.83018 1.26339 -2.95507 1.28797 -2.90164 -0.83692 -2.98659 -0.89302 1.17170 -1.01876 1.10717 3.13658 3.07716 -1.08010 0.94931 0.93656 3.06249 -1.19129 1.43938 -0.70466 -2.72422 -0.71856 -2.86259 1.40103 -2.77286 1.36629 -0.65327 -3.13354 -1.00969 1.05992 -1.10100 1.02285 3.09246 1.08257 -3.07677 -1.00716 -3.11373 -1.01849 1.02317 1.03653 3.13178 -1.10976 -1.00167 1.09358 3.13523 -1.07521 0.99101 3.14101 3.08533 -1.13164 1.01835 1.06194 3.12816 -1.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.006268 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.842440e-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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 4 8 12 17 12 18 18 25 26 26 56 26 9 10 12 13 14 27 11 16 28 15 20 29 30 17 21 31 15 32 33 34 35 19 36 37 22 38 19 23 39 40 41 42 43 44 45 46 24 47 48 49 50 51 25 52 53 54 55 1.5884 1.5035 1.4407 1.5083 1.4413 1.5053 1.4906 1.4999 1.3705 1.3923 0.9924 1.2524 1.5638 1.5682 1.5657 1.5572 1.5395 1.114 1.5842 1.5594 1.1105 1.5522 1.5493 1.1109 1.1115 1.5705 1.5452 1.1087 1.5424 1.1067 1.1046 1.1106 1.1079 1.5364 1.1053 1.1053 1.5399 1.108 1.5349 1.5299 1.1054 1.1071 1.1072 1.1065 1.1041 1.1037 1.1072 1.1056 1.5429 1.1066 1.1097 1.1028 1.1012 1.104 1.5262 1.1098 1.1044 1.1062 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A110 A111 A112 A113 A114 A115 A116 A117 4 12 12 1 25 26 1 1 1 9 9 10 8 8 8 13 13 14 8 8 8 11 11 16 10 10 10 15 15 20 2 2 2 3 3 8 9 9 9 17 17 21 9 9 9 15 15 32 11 11 11 14 14 34 10 10 10 19 19 36 2 2 2 13 13 22 3 3 3 4 4 19 16 16 16 18 18 39 11 11 11 41 41 42 13 13 13 44 44 45 17 17 17 24 24 47 18 18 18 49 49 50 22 22 22 25 25 52 5 5 5 24 24 54 5 5 6 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 8 17 18 18 26 56 9 10 12 10 12 12 13 14 27 14 27 27 11 16 28 16 28 28 15 20 29 20 29 29 3 8 30 8 30 30 17 21 31 21 31 31 15 32 33 32 33 33 14 34 35 34 35 35 19 36 37 36 37 37 13 22 38 22 38 38 4 19 23 19 23 23 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 24 47 48 47 48 48 49 50 51 50 51 51 25 52 53 52 53 53 24 54 55 54 55 55 6 7 7 108.022 107.5475 108.034 115.8932 115.046 108.1061 111.2288 107.2522 102.9412 110.3896 104.0986 120.661 112.956 110.6783 102.3967 119.305 103.9743 105.5254 112.9378 112.1295 107.1662 104.8086 109.4378 110.3732 117.4743 110.9228 105.3507 108.9349 105.4851 108.1247 108.7986 111.6547 109.4802 113.6689 107.986 105.0842 107.2942 112.7913 109.8723 109.3494 109.4775 108.025 106.0514 111.2188 111.0709 111.4231 109.6478 107.4635 112.8834 109.8801 107.9516 108.3245 111.0844 106.527 118.4402 106.8925 108.4232 107.7538 107.9006 106.8955 110.9956 109.882 102.3929 113.9941 108.8473 110.0988 110.8105 106.8944 107.2765 115.2861 101.863 114.4836 113.552 111.4327 108.6738 106.2535 109.2021 107.5384 110.4491 110.5924 112.7597 107.6096 107.8513 107.3788 111.467 111.2144 110.9644 108.0541 107.1547 107.8053 112.5802 109.8217 108.4058 109.1204 109.9944 106.7497 111.0358 110.2533 108.1698 109.6184 109.1367 108.5718 113.3995 110.0001 109.0701 107.214 110.02 106.9292 106.8137 107.9895 108.1623 112.625 112.3318 108.7252 107.9228 127.1348 124.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 17 17 17 12 12 12 18 18 18 12 12 12 1 1 1 26 26 26 25 25 56 56 1 1 1 10 10 10 12 12 12 1 1 1 9 9 9 12 12 12 1 1 1 9 9 9 10 10 10 8 8 8 14 14 14 27 27 27 8 8 8 13 13 13 27 27 27 8 8 8 16 16 16 28 28 28 8 8 8 11 11 11 28 28 28 10 10 10 20 20 20 29 29 29 10 10 10 15 15 15 29 29 29 9 9 9 21 21 21 31 31 31 9 9 9 17 17 17 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 36 36 36 37 37 37 2 2 2 13 13 13 38 38 38 3 3 3 4 4 4 23 23 23 3 3 3 4 4 4 19 19 19 17 17 17 47 47 47 48 48 48 22 22 22 52 52 52 53 53 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 4 8 8 8 12 12 12 17 17 17 12 12 12 18 18 18 18 18 18 25 25 25 26 26 26 26 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 18 9 10 12 3 8 30 13 22 38 2 8 30 4 19 23 3 19 23 24 54 55 6 7 5 7 13 14 27 13 14 27 13 14 27 11 16 28 11 16 28 11 16 28 2 3 30 2 3 30 2 3 30 17 21 31 17 21 31 17 21 31 15 32 33 15 32 33 15 32 33 15 20 29 15 20 29 15 20 29 19 36 37 19 36 37 19 36 37 14 34 35 14 34 35 14 34 35 41 42 43 41 42 43 41 42 43 2 22 38 2 22 38 2 22 38 44 45 46 44 45 46 44 45 46 11 34 35 11 34 35 11 34 35 18 39 40 18 39 40 18 39 40 24 47 48 24 47 48 24 47 48 16 39 40 16 39 40 16 39 40 49 50 51 49 50 51 49 50 51 25 52 53 25 52 53 25 52 53 5 54 55 5 54 55 5 54 23.7979 147.8135 -91.3889 36.8731 155.3074 -78.4345 37.5064 36.9728 -90.0373 152.9876 170.3818 45.2952 -70.8751 21.5671 -104.8028 131.9638 -59.332 62.2275 -173.1906 -179.9325 58.6912 -58.8091 -179.844 0.0633 -179.7946 0.2956 -80.4761 56.2452 168.3243 160.5887 -62.69 49.3891 29.7226 166.4439 -81.4769 -79.0112 39.1335 160.396 42.3159 160.4607 -78.2769 163.8133 -78.042 43.2205 156.596 -79.8595 38.0007 40.4423 163.9868 -78.153 -84.0641 39.4804 157.3406 -65.4163 174.1042 53.5226 161.934 41.4544 -79.1271 44.8057 -75.6738 163.7446 69.3406 -51.9525 -171.5944 -157.0364 81.6705 -37.9714 -40.7193 -162.0124 78.3457 -33.6821 -159.8651 83.3706 -156.0245 77.7925 -38.9718 85.606 -40.577 -157.3413 53.0307 -68.7648 176.3187 175.8975 54.102 -60.8145 -66.3686 171.8358 56.9193 41.963 -79.0681 165.1384 169.1142 48.0831 -67.7104 -75.0169 163.9519 48.1585 64.1578 -176.829 -56.5876 -66.6354 52.3777 172.6192 179.2043 -61.7825 58.4589 28.6558 153.3741 -83.3007 151.2946 -83.987 39.3382 -90.5371 34.1813 157.5065 -70.3678 50.2872 170.2865 170.3369 -69.0081 50.9912 51.265 171.9199 -68.0808 -57.4343 64.4771 -178.8525 63.7273 -174.3613 -57.6909 -177.4315 -55.5202 61.1502 -47.6608 72.2807 -169.3995 73.6977 -166.3608 -48.041 -171.2085 -51.267 67.0528 -58.38 63.4219 179.7048 176.3092 -61.8888 54.3941 53.6659 175.4679 -68.2493 82.5669 -40.2726 -155.9891 -41.0835 -163.923 80.3604 -158.79 78.3705 -37.346 -179.5511 -57.86 60.721 -63.0948 58.5964 177.1773 62.0218 -176.2871 -57.7061 -178.4049 -58.3613 58.6197 59.3964 179.4399 -63.5791 -57.3938 62.6497 179.6307 -61.5995 56.7907 179.9655 176.7851 -64.8247 58.3501 60.8509 179.2411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:20,21,23,24,22,15,14,16,19,25,11,13,10,9,17,12,26,18,8,6,7,5,2,3,4,1/CRV:17.3,21.1/rA:56OOOOOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s1;s8;s8;s10;s2s3s8;s9;s9;s11s14;s10;s2s13;s3s4;s16s18;s11;s13;s17;s18;s22;s5s24;s5s6s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3490149 0.1138299 0.0947008 -18.76803 -18.76726 -10.07975 -10.00588 -9.99720 -9.95826 -9.95335 -9.95091 -9.90767 -9.90600 -9.90237 -9.89582 -9.89366 -9.89011 -9.88889 -9.88531 -9.88520 -9.88471 -9.88410 -9.88316 -9.87585 -1.07186 -1.04537 -0.99012 -0.98796 -0.95803 -0.95234 -0.86756 -0.76927 -0.74643 -0.73406 -0.72140 -0.69540 -0.68726 -0.66171 -0.65798 -0.62587 -0.61503 -0.60223 -0.58733 -0.57332 -0.54925 -0.53350 -0.53003 -0.51374 -0.51216 -0.50455 -0.49663 -0.47057 -0.46265 -0.45910 -0.45037 -0.43198 -0.42535 -0.41576 -0.41323 -0.40973 -0.40371 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0.41898 0.42956 0.43354 0.43999 0.44125 0.44654 0.45476 0.46424 0.46549 0.47009 0.47944 0.48523 0.49344 0.50962 0.51400 0.52159 0.52550 0.53584 0.53659 0.54793 0.55708 0.56610 0.58975 0.59776 0.59978 0.60209 0.61652 0.62300 0.63120 0.64473 0.65591 0.67162 0.68254 0.69189 0.70620 0.72329 0.72581 0.73962 0.76755 0.77720 0.80820 0.82040 0.83151 0.83929 0.84809 0.85358 0.86498 0.88291 0.88476 0.89660 0.90059 0.90839 0.92084 0.92845 0.94376 0.94579 0.96231 0.97047 0.97982 0.98178 0.99521 1.00190 1.00862 1.03256 1.03565 1.05932 1.06335 1.06589 1.08004 1.08757 1.09110 1.10282 1.10849 1.11195 1.12187 1.12477 1.13799 1.14597 1.15467 1.16570 1.17642 1.18051 1.18581 1.19453 1.20338 1.22468 1.23232 1.24898 1.26387 1.27420 1.28288 1.29064 1.31028 1.32371 1.33565 1.36391 1.38926 1.40432 1.45346 1.49517 1.52353 1.56274 1.57508 1.58245 1.61530 1.62433 1.68038 1.73829 1.84305 1.89252 2.01071 22.34449 22.43155 22.50460 22.53616 22.55646 22.57493 22.59945 22.61869 22.63548 22.64246 22.65073 22.66920 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-0.01619 0.00214 -0.02516 0.04126 -0.10310 0.00527 0.22837 0.21116 -0.23377 0.02715 -0.03093 0.00452 -0.05331 0.02690 0.02805 -0.05245 0.03061 -0.02201 -0.11974 0.42507 0.04960 -0.05841 0.01975 0.02445 0.00991 -0.04645 0.13815 0.31024 -0.07198 -0.23054 -0.27436 0.57402 -0.55713 0.44012 0.25039 -0.10035 -0.23472 0.04648 -0.09619 -0.06107 0.19638 0.02013 -0.04687 0.03424 0.06772 -0.05682 0.03605 0.05568 0.08985 0.01431 0.03258 -0.10147 -0.03878 -0.02321 -0.01486 -0.03453 0.09872 0.18466 -0.18431 -0.04293 -0.24291 0.19093 0.12477 -0.06816 0.09585 -0.02149 0.13668 -0.09002 -0.01280 0.02808 -0.06580 -0.06552 -0.02323 0.03181 0.04547 0.11716 0.02634 -0.03040 -0.05017 -0.00407 -0.05733 -0.42157 -0.03618 0.03632 -0.02006 -0.33815 0.00831 0.29683 0.00600 -0.00119 -0.00164 -0.01611 0.00313 0.00356 0.00067 -0.00190 0.00240 0.00228 0.00059 0.00252 -0.00063 -0.00268 -0.00255 0.00005 0.00031 0.00018 0.00027 -0.00018 -0.00022 -0.00013 -0.02439 0.00546 0.01232 0.00037 0.00002 0.00004 -0.00010 0.00000 0.00024 0.00047 0.00000 -0.00002 0.00000 -0.00006 -0.00036 0.00003 0.00007 0.00000 0.00043 0.00006 0.00010 0.00013 0.00002 0.00000 0.00035 0.00007 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00002 0.00000 -0.00159 0.00014 -0.01460 0.00145 0.01061 -0.00044 0.00020 -0.00002 0.00717 0.00790 -0.00862 -0.01510 -0.00008 0.02710 -0.00005 -0.03462 0.00224 0.04960 0.00960 0.04473 -0.02856 0.05984 -0.00584 -0.01399 -0.03494 -0.03170 0.00179 0.00066 -0.00006 -0.00271 -0.00048 -0.00092 -0.01020 0.00664 0.02366 -0.00856 -0.02228 -0.01372 0.00170 0.01451 0.04804 -0.00051 -0.05211 -0.05401 0.00587 -0.02110 0.02243 -0.02285 0.01802 0.00361 -0.01009 0.01357 0.00579 0.00366 0.00533 -0.00830 -0.00094 0.00767 -0.00364 -0.00341 0.00129 0.00065 -0.00040 0.00104 -0.00039 -0.00192 0.00041 0.00037 -0.00110 -0.01736 0.00215 0.00183 0.00011 -0.00022 0.00047 -0.00268 1.16060 -0.01222 -0.03371 -0.00762 -0.42514 0.60956 0.20809 -0.38655 -0.29018 0.20928 -0.23166 -0.10959 0.10118 0.10980 -0.05361 -0.05480 0.01968 0.06068 0.03485 -0.05087 -0.15327 -0.06550 -0.15195 0.11675 -0.28339 0.18681 -0.31526 0.11871 -0.09069 0.00283 -0.02301 -0.02698 -0.08943 -0.15429 0.12641 0.00809 -0.10615 -0.06323 -0.10505 0.05945 -0.01483 -0.21570 0.20151 -0.00455 0.12880 -0.23851 0.09966 0.05163 0.26424 -0.31802 0.22941 0.09356 -0.17813 0.02593 0.02436 0.00924 0.01781 -0.09650 -0.05381 -0.09273 0.06062 0.03990 -0.09170 0.10618 -0.13398 0.13120 -0.06319 -0.01695 -0.33327 -0.44565 -0.23191 0.04096 -0.05901 -0.10062 0.49290 0.08300 0.06917 0.16097 -0.03556 0.07355 0.07160 -0.33438 0.19249 0.00290 -0.03312 -0.04798 -0.24314 -0.14613 0.10277 -0.00032 0.17794 -0.21946 -0.08260 0.20831 -0.04153 -0.05991 0.11962 0.06339 -0.05997 -0.01033 -0.04208 -0.01509 0.04861 -0.05101 -0.08783 0.14195 0.00400 0.12380 0.16199 -0.02766 -0.02656 0.11472 0.11674 -0.00307 -0.00183 0.12642 0.03533 -0.05351 0.02449 0.33148 -1.45389 -0.24258 0.30319 0.02756 0.00139 0.44198 -0.50576 -0.29824 -0.77901 0.38686 0.65226 0.06115 -0.56683 0.67444 -0.44899 -0.22621 -0.02818 0.07050 0.03654 0.07821 -0.05494 0.04281 0.17260 0.04116 -0.04226 0.06453 0.15976 -0.00218 -0.00618 0.05178 0.00344 -0.02292 0.05450 -0.04808 0.03496 -0.01411 -0.09872 0.02069 0.15789 -0.10467 -0.12643 -0.33351 0.24354 0.24743 -0.11221 0.15280 -0.17369 0.29596 -0.19406 -0.08796 0.00687 -0.01649 -0.05009 -0.01616 0.01108 0.04844 0.07621 0.03343 -0.02897 -0.05871 -0.00129 -0.02572 0.38190 0.04499 -0.02519 0.02530 0.29621 -0.01346 -0.40395 -0.00469 0.00916 -0.01186 0.01473 -0.01173 -0.02230 -0.00447 0.00626 -0.00566 -0.00225 -0.00041 0.00220 0.00000 -0.00036 -0.00181 0.00448 0.00396 0.00207 -0.00406 0.00065 0.00082 0.00142 -0.00142 -0.02492 -0.02556 -0.00082 -0.00049 -0.00048 0.00083 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.1349 -1.5069 0.1625 1.8935 -155.5267 -141.7480 -159.9765 -4.0335 8.2402 -0.4277 -3.1096 10.6690 -7.5594 -4.0335 8.2402 -0.4277 44.4660 41.0948 -1.4869 -25.5293 72.4542 -49.5925 -44.7269 -1.7795 -1.4517 26.5624 -11120.7510 -3224.5821 -871.3153 -588.6483 420.4002 8.7093 -31.8975 7.0741 -11.5354 -2103.7893 -1730.2307 -691.1335 -120.2180 22.3286 -37.1998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:20,21,23,24,22,15,14,16,19,25,11,13,10,9,17,12,26,18,8,6,7,5,2,3,4,1/CRV:17.3,21.1/rA:56OOOOOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s1;s8;s8;s10;s2s3s8;s9;s9;s11s14;s10;s2s13;s3s4;s16s18;s11;s13;s17;s18;s22;s5s24;s5s6s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370986 0.1114849 0.0926079 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= 301 303 304 304 304 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 19806 LenP2D= 60541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.12D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 300 301 301 303 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1266.26966837436 -1266.35354190900 -0.083873534646 -1266.74225615803 -0.388714249030 -1266.39789941084 0.344356747197 -1266.83636435227 -0.438464941432 -1266.86562658077 -0.029262228506 -1266.86723090686 -0.001604326086 -1266.86730783792 -0.000076931061 -1266.86731681492 -0.000008976999 -1266.86738925538 -0.000072440460 -1266.86738968297 -0.000000427593 -1266.86738981252 -0.000000129551 -1266.86738995519 -0.000000142667 -1266.86738998849 -0.000000033294 -1266.86738998986 -0.000000001378 -1266.86738998993 -0.000000000063 -1266.86738998998 -0.000000000050 -1266.86738999 17 1.262523782292e+03 -8.308014591972e+03 3.105802661599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 4160749568 MDV= 2841468747 LenX= 2841468747 LenY= 2841365906 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46510630e-01 -5.92858311e-01 6.39499233e-02 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 8 8 8 8 8 8 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 0.015081122 -0.023626583 -0.042422410 0.012011045 0.018599455 0.032234271 -0.021111631 -0.007022285 0.035685687 -0.021597165 0.016341884 -0.011916253 0.007412511 0.026924984 -0.022510367 0.018859316 0.019785537 -0.015106726 -0.038238295 -0.022584984 0.014835628 0.016088229 -0.019195267 0.024494651 -0.007941988 -0.001298130 -0.010889951 0.008167354 -0.000059971 0.003435411 -0.002650972 -0.002652954 0.001853073 -0.006561596 -0.013843064 -0.012125843 -0.000988571 0.004012177 0.002616102 0.001888180 -0.002403048 -0.000832986 0.001439928 -0.000640980 -0.001266679 0.005699908 -0.004587932 -0.005853103 -0.008957192 -0.015435809 -0.019371531 0.012753416 0.054890968 0.015659682 0.009737100 0.003426219 0.007837934 -0.000924683 0.005115266 0.000120718 0.002355446 0.000704586 -0.000360821 0.001515234 0.001887716 0.001030885 -0.006506198 0.000464976 -0.016978818 -0.004405201 0.009508298 -0.005068583 0.003050812 -0.026950368 0.027174123 0.018043182 0.005554109 -0.002268176 0.002332932 0.004597184 0.006900067 -0.001180619 -0.002959262 0.007670205 -0.002315337 0.006617873 -0.005440650 0.000771876 -0.007500892 -0.015945835 -0.003720803 0.004614746 -0.004871417 0.000211055 0.003900668 -0.006358494 -0.004935794 -0.006691940 -0.001764606 -0.001775786 -0.004682092 0.006566009 0.007932755 -0.000086187 -0.001716618 0.002458417 -0.005731902 -0.005241628 0.003684957 -0.002295162 0.004652874 0.003566028 -0.004120192 0.005849872 -0.008684014 0.002304324 0.002089393 -0.000293217 0.005741979 -0.002876328 -0.001598586 -0.002487522 0.006985706 0.004093655 -0.004654223 -0.002626319 0.002701526 0.006499597 0.002224160 0.003219553 -0.002237899 -0.004647464 0.003091981 -0.005057034 0.005362595 -0.007034194 -0.001264991 -0.000195156 -0.001142544 0.005010552 -0.004756384 -0.000957233 -0.007398219 -0.004005834 0.004061493 0.003859376 -0.002297658 -0.004677797 -0.002759645 -0.001499600 0.003686099 -0.001732485 0.005690434 -0.002138709 -0.005133689 0.005291445 0.004364640 0.002917710 0.003059012 -0.005566406 -0.005391806 -0.002226131 -0.006551177 0.000010304 0.004280695 -0.007824043 -0.000803968 -0.000158264 0.054890968 0.011400279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.90061027257 -1266.90063220567 -0.000021933100 -1266.90062972192 0.000002483752 -1266.90063252008 -0.000002798165 -1266.90063258074 -0.000000060651 -1266.90063259065 -0.000000009913 -1266.90063259114 -0.000000000491 -1266.90063259126 -0.000000000121 -1266.90063259117 0.000000000090 -1266.90063259 9 1.260866850855e+03 -8.236058191932e+03 3.071108362210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818742. IVT= 330342 IEndB= 330342 NGot= 4160749568 MDV= 2841468747 LenX= 2841468747 LenY= 2841365906 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817663 -18.816489 -18.812599 -18.806924 -18.768976 -18.768384 -18.766418 -10.078279 -10.008353 -9.993269 -9.963075 -9.958096 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13266 0.85884 0.97643 0.95248 1.32711 0.84866 1.13858 0.41909 0.20062 0.32023 1.13227 0.85940 0.93667 0.91378 1.27537 1.03217 1.14561 0.40710 0.19478 0.32899 1.13227 0.85933 0.93875 0.91487 1.29435 1.00501 1.16308 0.39664 0.17083 0.34683 1.13273 0.85879 0.98478 0.94026 1.32467 0.88687 1.08932 0.42257 0.22206 0.30131 1.13227 0.85941 0.94812 0.86099 1.11971 1.16733 1.18019 0.29293 0.31855 0.33048 1.13226 0.85950 0.95222 0.85714 1.16533 1.14874 1.16905 0.35492 0.36210 0.38322 1.13248 0.85923 0.97350 0.83744 1.10462 1.15349 1.14678 0.26789 0.38170 0.40004 1.17441 0.81362 0.74012 0.56139 0.90475 0.88155 0.74552 0.01635 0.08316 -0.05259 1.17428 0.81390 0.71767 0.61302 0.88250 0.83715 0.91705 -0.03970 0.03199 0.10386 1.17436 0.81392 0.72115 0.59797 0.83808 0.86072 0.90537 0.01430 0.05857 0.17889 1.17433 0.81406 0.72278 0.55279 0.84806 0.87233 0.89427 0.02656 0.02425 0.07447 1.17435 0.81385 0.74327 0.60614 0.92865 0.75566 0.86113 0.06331 -0.01378 0.20082 1.17426 0.81394 0.71415 0.61601 0.86847 0.88220 0.88835 0.04390 0.06480 0.10870 1.17419 0.81412 0.71921 0.65426 0.86820 0.92547 0.90676 0.07815 0.21350 0.16582 1.17426 0.81410 0.72350 0.62171 0.89312 0.88184 0.90288 0.16605 0.13782 0.20894 1.17423 0.81412 0.72037 0.64266 0.89310 0.85521 0.93516 0.17356 0.06193 0.21224 1.17443 0.81388 0.74142 0.54934 0.88838 0.78048 0.88609 0.05298 0.03767 0.14145 1.17451 0.81374 0.76757 0.40589 0.91032 0.84152 0.72859 0.05289 -0.02058 -0.00180 1.17421 0.81405 0.72565 0.60911 0.87312 0.90257 0.92496 0.07633 0.15482 0.22364 1.17421 0.81426 0.72570 0.70284 0.89451 0.92930 0.90109 0.18968 0.24702 0.20154 1.17420 0.81424 0.72375 0.71745 0.92935 0.87341 0.92774 0.24136 0.15588 0.24473 1.17422 0.81415 0.72525 0.61547 0.87173 0.92975 0.89464 0.07009 0.21294 0.13285 1.17419 0.81418 0.72851 0.70008 0.91653 0.87804 0.94156 0.21411 0.15886 0.22756 1.17421 0.81416 0.72352 0.62266 0.85664 0.94310 0.89457 0.03503 0.21718 0.13544 1.17432 0.81417 0.74649 0.59783 0.95382 0.81460 0.85406 0.12165 0.11020 0.13523 1.17443 0.81433 0.80729 0.10557 0.85633 0.81811 0.81190 0.13622 0.10680 0.11586 0.51668 0.24523 0.51940 0.22667 0.52094 0.24341 0.52210 0.25368 0.52019 0.22271 0.51710 0.23687 0.52129 0.26144 0.51969 0.27433 0.52055 0.25914 0.51781 0.25121 0.51980 0.25827 0.52282 0.25634 0.51531 0.25377 0.51748 0.27010 0.51563 0.26715 0.51513 0.26670 0.51843 0.24834 0.51507 0.24994 0.51521 0.27075 0.51599 0.25927 0.51586 0.24208 0.51867 0.27110 0.51188 0.26238 0.51046 0.24227 0.50898 0.25036 0.51624 0.27842 0.51229 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13282 0.85873 0.98870 0.96091 1.30394 0.84869 1.09522 0.42829 0.23196 0.33603 1.13242 0.85927 0.94698 0.92673 1.26670 1.02889 1.10881 0.41786 0.23025 0.32138 1.13242 0.85922 0.94734 0.92875 1.27367 0.97215 1.16068 0.41457 0.19255 0.36552 1.13284 0.85873 0.99187 0.94677 1.28130 0.89270 1.07791 0.42770 0.26122 0.31660 1.13239 0.85930 0.95468 0.88229 1.10255 1.13595 1.18353 0.28899 0.32525 0.36663 1.13236 0.85938 0.95808 0.87905 1.14128 1.12132 1.18391 0.34753 0.35664 0.41431 1.13255 0.85917 0.97626 0.85264 1.09393 1.15354 1.12983 0.28276 0.38796 0.40974 1.17451 0.81357 0.73850 0.57504 0.89960 0.86928 0.72596 0.02266 0.06438 -0.03404 1.17431 0.81391 0.71620 0.63455 0.87280 0.83879 0.91142 -0.03702 0.02745 0.09271 1.17436 0.81395 0.71947 0.60742 0.84315 0.85899 0.90287 -0.00821 0.05783 0.17999 1.17435 0.81408 0.72144 0.57064 0.84937 0.86629 0.88591 0.05215 0.01489 0.06107 1.17446 0.81382 0.74153 0.62208 0.91299 0.73340 0.85698 0.08462 -0.01823 0.18932 1.17430 0.81396 0.71377 0.63047 0.86258 0.87377 0.88313 0.05272 0.06980 0.11161 1.17424 0.81414 0.71738 0.67692 0.85656 0.92051 0.89689 0.08325 0.20902 0.15549 1.17431 0.81413 0.72251 0.63877 0.88928 0.87160 0.89141 0.16512 0.13613 0.19355 1.17427 0.81413 0.72113 0.65078 0.88489 0.84713 0.93338 0.16084 0.06793 0.19585 1.17453 0.81385 0.74169 0.57987 0.87271 0.76924 0.87295 0.05996 0.06672 0.12369 1.17469 0.81369 0.77053 0.44457 0.89005 0.81754 0.70540 0.06096 -0.01458 0.01332 1.17426 0.81411 0.72450 0.63379 0.85992 0.90121 0.91895 0.07278 0.15736 0.20338 1.17426 0.81427 0.72490 0.70886 0.89513 0.92075 0.88746 0.19786 0.24281 0.18671 1.17424 0.81426 0.72251 0.72679 0.92186 0.86425 0.92228 0.24059 0.15285 0.24670 1.17427 0.81419 0.72433 0.63055 0.86046 0.92617 0.88574 0.06533 0.19078 0.13555 1.17420 0.81422 0.72794 0.71250 0.91819 0.87500 0.93602 0.21017 0.15732 0.21107 1.17425 0.81419 0.72311 0.63370 0.84964 0.93839 0.88897 0.03007 0.21199 0.13815 1.17446 0.81412 0.74905 0.63387 0.94548 0.76514 0.85865 0.11528 0.10406 0.15049 1.17455 0.81432 0.81052 0.12836 0.84494 0.80509 0.79351 0.12651 0.10135 0.12590 0.51234 0.26285 0.51290 0.24230 0.51700 0.26796 0.51569 0.25219 0.51507 0.23036 0.51221 0.24992 0.51650 0.27046 0.51445 0.28729 0.51575 0.26977 0.51181 0.25518 0.51570 0.28028 0.51773 0.26825 0.51024 0.26100 0.51242 0.28237 0.51072 0.27576 0.51091 0.27403 0.51355 0.26757 0.51138 0.25669 0.51037 0.27565 0.51159 0.26942 0.51054 0.24792 0.51236 0.28860 0.50758 0.26479 0.50634 0.23930 0.50499 0.26407 0.51028 0.29271 0.50774 0.22851 0.51270 0.26136 0.51338 0.24301 0.47508 0.14204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O 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 -0.185295 -0.239277 -0.246858 -0.187632 -0.231547 -0.393857 -0.278373 0.150530 -0.045110 -0.149825 -0.010185 -0.110963 -0.186104 -0.504396 -0.496811 -0.450333 -0.075201 0.323840 -0.460247 -0.753010 -0.786330 -0.407353 -0.736625 -0.402446 -0.310597 0.274963 0.224816 0.244797 0.215035 0.232120 0.254567 0.237875 0.213037 0.198258 0.214481 0.233006 0.204025 0.214018 0.228767 0.205208 0.213526 0.215057 0.218879 0.231929 0.213974 0.218981 0.241532 0.199035 0.227629 0.254361 0.230938 0.197018 0.263748 0.225937 0.243607 0.382878 0.00000 6.39266146e-01 -6.77799665e-01 1.76032683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6249 -1.7228 0.4474 2.4101 -156.3178 -140.1617 -161.0853 -2.0550 6.7770 -0.2599 -3.7962 12.3599 -8.5637 -2.0550 6.7770 -0.2599 64.8299 44.1690 2.2919 -24.0114 66.9630 -37.4024 -42.2911 -4.9663 -1.6437 26.1816 -11404.1212 -3292.3991 -914.7253 -549.5241 400.3938 67.6380 -16.0951 26.3110 10.0446 -2142.6405 -1802.5921 -716.3611 -109.7834 31.8679 -11.3291 0 -1266.9006326 6.408E-9 3.017E-5 -2.8223811,9.1892642,-6.366883,-1.5278658,5.0385073,-0.1932482 C01 [X(C19H30O7)] 0.6392661 -0.6777997 0.1760327 @ -0.000009784 0.000011227 0.000037037 0.000012795 0.000065449 0.000058599 0.000051978 -0.000005624 0.000019917 0.000022003 -0.000035549 -0.000067316 -0.000045951 0.000092106 -0.000049518 -0.000027692 0.000018996 0.000000829 0.000059880 0.000057385 -0.000019065 -0.000110756 -0.000028266 -0.000000717 0.000005175 0.000000572 -0.000023146 -0.000005372 -0.000002746 0.000012862 0.000043773 -0.000014409 0.000011236 0.000040833 0.000018864 -0.000026529 0.000024128 0.000004817 0.000018196 -0.000008865 0.000001123 0.000021341 -0.000013281 -0.000000523 -0.000002895 0.000007113 0.000017572 0.000018815 -0.000048915 -0.000081986 -0.000093716 0.000040798 0.000083196 0.000088699 -0.000110882 -0.000023740 -0.000057678 -0.000029949 -0.000018921 -0.000009180 -0.000009202 -0.000013873 -0.000013309 0.000033164 -0.000003315 0.000036227 0.000036390 -0.000057402 0.000041601 -0.000004455 -0.000012023 -0.000023245 -0.000006566 -0.000094957 0.000061123 0.000002098 -0.000081858 0.000028785 0.000006587 -0.000006973 -0.000028551 0.000014401 -0.000008666 -0.000012481 0.000004753 -0.000011242 0.000006323 0.000001798 0.000030074 0.000019413 0.000008056 -0.000002410 -0.000002909 0.000000872 0.000006511 -0.000006308 -0.000001642 -0.000003616 -0.000016042 0.000001108 -0.000000808 -0.000001714 -0.000012032 -0.000015773 -0.000007865 0.000000023 0.000007169 0.000012592 -0.000012629 0.000004092 0.000003707 -0.000005730 0.000011214 -0.000003570 0.000022534 0.000009826 0.000016424 0.000023183 0.000000960 0.000018516 0.000006833 -0.000001500 -0.000003870 -0.000000532 -0.000006144 -0.000001720 0.000004812 -0.000010373 0.000000864 0.000002706 0.000009432 -0.000008518 -0.000007586 0.000005913 -0.000012612 0.000001215 0.000000054 -0.000008692 -0.000011021 0.000000744 -0.000002312 -0.000010477 0.000006085 -0.000015366 -0.000003564 0.000009500 0.000001688 -0.000009536 0.000011048 0.000001164 -0.000002214 -0.000002183 0.000001780 0.000002683 0.000009307 -0.000006126 -0.000001280 0.000006523 0.000005957 0.000000544 0.000019954 -0.000012508 0.000008777 0.000013523 -0.000012586 0.000018900 0.000011643 0.000006369 340.19909999999976 AuxInfo=1/0/N:20,21,23,24,22,15,14,16,19,25,11,13,10,9,17,12,26,18,8,6,7,5,2,3,4,1/CRV:17.3,21.1/rA:56OOOOOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s1;s8;s8;s10;s2s3s8;s9;s9;s11s14;s10;s2s13;s3s4;s16s18;s11;s13;s17;s18;s22;s5s24;s5s6s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000053422 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H30O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:20,21,23,24,22,15,14,16,19,25,11,13,10,9,17,12,26,18,8,6,7,5,2,3,4,1/CRV:17.3,21.1/rA:56OOOOOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s1;s8;s8;s10;s2s3s8;s9;s9;s11s14;s10;s2s13;s3s4;s16s18;s11;s13;s17;s18;s22;s5s24;s5s6s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20286.inp" -scrdir="/scratch/" chk=000053422-Freq.chk nprocshared=8 mem=31GB #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 000053422 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000186 0.000041 0.111841 0.022879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.815814e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2637.1823116969 320 744 320 100 100 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 56 56 56 1.00e+00 60 F C19H30O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.19909999999976 AuxInfo=1/0/N:20,21,23,24,22,15,14,16,19,25,11,13,10,9,17,12,26,18,8,6,7,5,2,3,4,1/CRV:17.3,21.1/rA:56OOOOOOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s1;s8;s8;s10;s2s3s8;s9;s9;s11s14;s10;s2s13;s3s4;s16s18;s11;s13;s17;s18;s22;s5s24;s5s6s7;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370986 0.1114849 0.0926079 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= 23436 NPrTT= 118006 LenC2= 19806 LenP2D= 60541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 1.12D-03 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 300 301 302 304 304 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1266.33587375013 -1266.53301680920 -0.197143059064 -1266.73009175584 -0.197074946643 -1262.33446584366 4.395625912183 -1266.19479524843 -3.860329404770 -1266.84517891669 -0.650383668261 -1266.88850318254 -0.043324265852 -1266.89842976182 -0.009926579279 -1266.90025307996 -0.001823318141 -1266.90057380698 -0.000320727022 -1266.90058121522 -0.000007408238 -1266.90064387222 -0.000062657003 -1266.90064435644 -0.000000484220 -1266.90064327146 0.000001084979 -1266.90064500634 -0.000001734874 -1266.90064506849 -0.000000062150 -1266.90064507020 -0.000000001709 -1266.90064507053 -0.000000000337 -1266.90064507064 -0.000000000110 -1266.90064507072 -0.000000000080 -1266.90064507 20 1.260866802793e+03 -8.236058043723e+03 3.071108284162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819278. IVT= 330878 IEndB= 330878 NGot= 4160749568 MDV= 2841468211 LenX= 2841468211 LenY= 2841365370 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= 51360 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 4160748684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335504757. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 2.62D+02 4.26D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.10D+02 3.89D+00. 168 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 9.27D-01 1.42D-01. 168 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 5.09D-04 1.61D-03. 89 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 3.67D-08 1.11D-05. 9 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.89D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.29D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 773 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.538 6.245 245.318 5.243 2.405 173.765 361.916 4.053 401.247 -5.661 16.267 338.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6489.900S 2017-05-17T18:53:47.000+02:00 -18.81766 -18.81649 -18.81260 -18.80693 -18.76897 -18.76839 -18.76642 -10.07828 -10.00835 -9.99327 -9.96307 -9.95810 -9.95561 -9.91347 -9.91127 -9.90571 -9.90299 -9.90183 -9.89983 -9.89725 -9.89487 -9.89276 -9.89171 -9.89169 -9.89160 -9.88274 -1.05175 -0.99840 -0.97088 -0.95655 -0.94281 -0.91948 -0.84935 -0.76508 -0.74290 -0.73012 -0.71552 -0.69034 -0.68279 -0.65689 -0.65518 -0.61539 -0.61372 -0.59408 -0.57926 -0.57068 -0.54252 -0.52853 -0.51993 -0.51069 -0.50371 -0.49270 -0.48305 -0.45882 -0.45705 -0.44713 -0.43972 -0.42706 -0.42425 -0.40950 -0.40684 -0.40340 -0.39738 -0.39408 -0.38696 -0.38090 -0.37919 -0.37576 -0.36782 -0.36333 -0.35611 -0.35391 -0.35119 -0.34533 -0.33948 -0.33559 -0.32971 -0.32843 -0.32382 -0.32188 -0.31909 -0.31468 -0.31253 -0.30431 -0.30009 -0.29753 -0.29328 -0.28954 -0.28376 -0.28072 -0.27826 -0.26967 -0.26519 -0.26212 -0.25947 -0.24755 -0.24500 -0.22190 -0.20470 -0.18774 -0.09613 -0.03048 0.01423 0.04160 0.05843 0.06701 0.07043 0.07444 0.07788 0.08189 0.08917 0.09043 0.09676 0.10083 0.10272 0.10885 0.11291 0.11604 0.12005 0.12485 0.13212 0.13262 0.13472 0.13767 0.14158 0.14293 0.14552 0.14643 0.14964 0.15256 0.15945 0.16137 0.16393 0.17063 0.17373 0.17697 0.17833 0.18483 0.18862 0.19109 0.19331 0.19686 0.20056 0.20445 0.21330 0.21520 0.21759 0.22162 0.22286 0.22717 0.23293 0.23792 0.24301 0.24522 0.25211 0.25509 0.25627 0.26456 0.26661 0.27177 0.27513 0.28476 0.28791 0.29499 0.29994 0.30528 0.30888 0.31652 0.32265 0.33480 0.33694 0.34178 0.34494 0.35525 0.35737 0.36550 0.37011 0.37276 0.37519 0.38476 0.38932 0.39416 0.40245 0.40822 0.42045 0.42320 0.42730 0.43209 0.43688 0.44649 0.45380 0.46068 0.46478 0.47520 0.47860 0.48490 0.50036 0.50275 0.51083 0.52044 0.52603 0.52830 0.53945 0.55496 0.56249 0.58365 0.58902 0.59678 0.59847 0.61054 0.62351 0.63278 0.64086 0.64995 0.66482 0.67817 0.68604 0.70219 0.71764 0.72909 0.73446 0.76309 0.76979 0.80376 0.81595 0.82771 0.83068 0.83901 0.84752 0.86060 0.87645 0.88394 0.88847 0.89055 0.90076 0.90916 0.92072 0.92976 0.94506 0.95517 0.96014 0.96662 0.97367 0.97954 0.98937 1.00657 1.02714 1.02887 1.03801 1.05036 1.05653 1.06278 1.07350 1.08392 1.08685 1.09967 1.10198 1.11097 1.11715 1.13027 1.13509 1.14672 1.15480 1.16547 1.16947 1.17788 1.18716 1.19925 1.20177 1.22093 1.23964 1.25323 1.26143 1.26323 1.28311 1.30555 1.31011 1.32651 1.35049 1.38755 1.41024 1.44378 1.47723 1.50744 1.55178 1.56975 1.57438 1.59691 1.62191 1.64022 1.71936 1.79819 1.86301 1.99724 22.32838 22.42290 22.49149 22.52043 22.54834 22.57343 22.59624 22.61156 22.62655 22.63358 22.64166 22.66308 22.67843 22.68219 22.69401 22.71302 22.71387 22.73829 22.75498 41.44168 41.48846 41.49454 41.50377 41.55880 41.59037 41.63747 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O O 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 -0.185294 -0.239261 -0.246867 -0.187634 -0.231542 -0.393856 -0.278374 0.150608 -0.045256 -0.149762 -0.010202 -0.110995 -0.186036 -0.504391 -0.496828 -0.450318 -0.075314 0.323920 -0.460264 -0.753017 -0.786342 -0.407287 -0.736652 -0.402429 -0.310627 0.274965 0.224844 0.244763 0.215029 0.232128 0.254564 0.237880 0.213040 0.198265 0.214487 0.232994 0.204020 0.214037 0.228762 0.205203 0.213527 0.215060 0.218880 0.231937 0.213980 0.218987 0.241511 0.199029 0.227630 0.254368 0.230942 0.197011 0.263740 0.225943 0.243616 0.382878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.185294 -0.239261 -0.246867 -0.187634 -0.231542 -0.010979 -0.278374 0.150608 0.179589 0.095001 0.204827 0.121132 0.068528 -0.053471 -0.084076 -0.013305 0.138724 0.323920 -0.026299 -0.105549 -0.121438 0.033253 -0.023711 0.058321 0.158933 0.274965 0.00000 -6.50188525e-01 -6.69568264e-01 -1.67659947e-01 2.53537794e+02 6.24527603e+00 2.45318012e+02 5.24284552e+00 2.40543535e+00 1.73765204e+02 -12.1977 -9.8964 -4.7577 -0.0010 -0.0004 0.0001 12.2266 18.8362 28.0987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4258 18.7085 28.0881 43.5082 60.4280 62.4613 72.2533 123.3398 131.4374 158.0520 163.0568 168.8739 177.8654 187.2360 194.5308 204.3236 225.5132 227.3404 233.7823 251.0464 265.2926 283.2696 294.4067 303.7480 316.6497 335.9178 357.6962 370.7473 392.0068 399.6586 421.2250 440.4900 449.5169 451.6465 457.8527 481.2112 491.9517 519.6573 531.2828 553.0501 563.7107 580.4817 595.3374 611.3613 620.2331 647.8750 678.6232 700.3327 723.9253 746.8875 753.8537 772.1374 819.7573 821.9216 833.0389 846.2366 861.8408 871.9919 883.7980 894.5903 924.9207 926.3409 936.0562 945.5882 961.2719 979.0069 996.3023 1007.8571 1012.8881 1026.3407 1041.0504 1045.4747 1054.2301 1062.0888 1069.0664 1082.3390 1089.8201 1093.7422 1100.2793 1110.1737 1117.8494 1123.1092 1128.2606 1135.1947 1140.5985 1154.0757 1176.2437 1185.8145 1188.8121 1212.3264 1213.4575 1214.7514 1245.2917 1250.4948 1257.4583 1266.7313 1278.9452 1285.6506 1291.5338 1306.9444 1307.6831 1314.0756 1322.3482 1326.7119 1332.1011 1338.0275 1345.4934 1349.2128 1353.6164 1364.4762 1368.5174 1374.0144 1378.7525 1379.7422 1385.5803 1389.9122 1393.3413 1406.5583 1446.0540 1452.0197 1455.3393 1461.7865 1463.8590 1464.2672 1468.3142 1471.4610 1473.9601 1476.9222 1480.4824 1481.8032 1487.2533 1638.7525 2927.4080 2944.6724 2951.2316 2958.7519 2970.7879 2972.8268 2974.9161 2977.2378 2983.0414 2985.2951 2992.5436 2994.0697 3004.0562 3004.2882 3004.7008 3008.0862 3022.2710 3040.4852 3048.4607 3057.4064 3059.9447 3064.1854 3065.0540 3067.9062 3077.0488 3079.7724 3082.6127 3104.8145 3122.3892 3568.7969 5.8926 5.9014 9.3907 3.6435 4.1996 4.5803 3.1335 3.1971 3.6232 2.3823 1.2827 3.2018 4.0339 2.6546 2.7597 1.4569 2.0355 2.3522 2.5811 1.5582 2.0160 2.8825 3.6644 4.1145 3.3467 3.5287 3.6514 2.7861 3.4970 3.7872 3.4424 3.8532 3.7927 3.3496 3.6760 4.2886 5.0723 1.0995 3.5537 3.0652 3.6705 2.6677 3.8950 5.0225 3.4771 3.8371 3.8936 11.5711 8.6400 1.9722 4.5962 3.2021 2.9607 2.4764 2.1651 2.0173 2.5289 2.3177 2.2612 2.0819 1.9667 1.7176 2.2323 1.5218 4.6417 1.9753 2.0777 2.8903 1.9238 2.5607 2.3161 3.0648 2.8331 2.2611 2.2810 2.4829 2.1532 2.3257 2.5012 2.2301 2.6428 2.7185 2.7420 2.8149 2.7912 1.7353 1.9450 1.8630 1.7885 1.3606 2.1678 1.6911 1.3532 1.4130 1.3131 1.4169 1.2775 1.3165 1.2618 1.3818 1.2782 1.3670 1.7754 1.4072 1.2124 1.4179 1.4059 1.3147 1.2814 1.4751 1.5762 1.6747 1.2502 1.2388 1.1950 1.2136 1.2036 1.1335 1.0636 1.0741 1.0713 1.0729 1.0929 1.0590 1.0737 1.0728 1.0852 1.0667 1.0687 1.0477 1.0454 8.9772 1.0801 1.0816 1.0738 1.0701 1.0394 1.0555 1.0447 1.0814 1.0649 1.0823 1.0593 1.0649 1.0378 1.0791 1.0656 1.0604 1.0957 1.0939 1.1008 1.1021 1.0993 1.1011 1.0993 1.1015 1.0977 1.1042 1.0985 1.0994 1.1009 1.0651 0.0004 0.0012 0.0044 0.0041 0.0090 0.0105 0.0096 0.0287 0.0369 0.0351 0.0201 0.0538 0.0752 0.0548 0.0615 0.0358 0.0610 0.0716 0.0831 0.0579 0.0836 0.1363 0.1871 0.2237 0.1977 0.2346 0.2753 0.2256 0.3166 0.3564 0.3599 0.4405 0.4515 0.4026 0.4540 0.5851 0.7233 0.1749 0.5910 0.5524 0.6872 0.5296 0.8134 1.1060 0.7881 0.9489 1.0565 3.3438 2.6678 0.6482 1.5389 1.1248 1.1722 0.9857 0.8852 0.8512 1.1067 1.0383 1.0406 0.9817 0.9913 0.8684 1.1524 0.8017 2.5271 1.1155 1.2151 1.7298 1.1629 1.5892 1.4789 1.9737 1.8551 1.5028 1.5360 1.7137 1.5068 1.6392 1.7841 1.6194 1.9457 2.0204 2.0565 2.1372 2.1395 1.3617 1.5855 1.5434 1.4893 1.1782 1.8807 1.4702 1.2364 1.3018 1.2233 1.3395 1.2312 1.2821 1.2401 1.3906 1.2878 1.3908 1.8291 1.4594 1.2676 1.4957 1.4996 1.4100 1.3833 1.6181 1.7392 1.8628 1.4003 1.3895 1.3517 1.3813 1.3767 1.3213 1.3104 1.3343 1.3369 1.3508 1.3798 1.3378 1.3639 1.3686 1.3892 1.3709 1.3802 1.3554 1.3624 14.2042 5.4537 5.5256 5.5105 5.5192 5.4050 5.4961 5.4474 5.6473 5.5832 5.6830 5.5890 5.6246 5.5179 5.7384 5.6681 5.6532 5.8970 5.9582 6.0271 6.0697 6.0642 6.0911 6.0846 6.1085 6.1234 6.1706 6.1500 6.2439 6.3237 7.9922 0.0051 0.0176 0.0137 0.0044 0.5948 0.2101 0.4128 1.2422 2.3932 3.3457 0.8301 0.0808 1.5416 1.4217 4.2658 3.0688 1.2069 4.0239 0.5092 0.4826 0.0508 0.7939 7.0861 1.0185 0.8546 1.3180 1.4349 0.4935 13.0254 9.2238 1.0863 6.8228 2.0239 0.2926 2.1069 26.1259 3.6298 145.8004 0.8676 2.9101 4.5577 0.3564 0.5889 2.5184 6.2904 6.4815 5.7307 29.3108 4.9149 19.7156 3.8728 24.2688 4.1240 8.0492 7.1019 2.1618 8.7225 15.8432 2.6381 46.2161 14.7163 2.6021 5.3307 9.3762 1.7155 4.6034 17.7638 26.9676 4.3718 3.2384 51.6257 63.2489 124.1904 5.4396 29.1076 27.4470 507.6831 122.4487 16.5791 0.3856 18.3224 14.9405 21.4889 11.9804 30.5896 6.2056 1.9134 7.4117 1.4815 12.7301 31.2896 2.7171 1.5444 1.8507 3.7495 2.8698 1.0067 1.0049 0.6728 0.3215 2.6011 13.0129 169.8387 2.2096 9.0789 3.7213 10.9346 2.4703 3.8205 15.0838 1.5457 21.6160 2.7011 17.5940 4.8461 11.7782 16.6173 7.5526 4.2099 1.4214 6.7722 6.8741 18.9686 9.3049 8.8774 6.4612 18.9263 9.0000 6.3642 17.7925 20.9115 375.0984 5.3176 28.6265 9.6124 25.0766 35.8390 5.2902 39.2220 28.2338 16.9033 9.8106 27.2965 17.5273 16.9272 8.0872 48.2469 36.4448 58.5070 18.0295 14.5395 32.3346 52.8420 28.3996 31.6499 37.1501 40.9795 42.0365 26.3529 11.6867 14.5656 53.3150 8 8 8 8 8 8 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 0.02 -0.03 0.01 0.02 -0.06 0.02 0.08 -0.05 0.03 0.07 -0.05 0.03 -0.08 0.01 0.01 -0.17 0.19 -0.13 -0.05 0.23 -0.06 0.02 -0.02 0.00 -0.03 -0.03 -0.01 0.04 0.03 -0.01 0.01 0.06 -0.03 0.03 -0.06 0.02 -0.05 -0.07 0.00 -0.05 0.00 -0.03 -0.04 0.05 -0.04 0.08 0.04 0.00 -0.02 -0.08 0.02 0.10 -0.04 0.04 0.12 0.01 0.02 0.01 0.11 -0.03 -0.09 -0.07 -0.02 -0.02 -0.10 0.05 0.13 -0.07 0.06 0.01 -0.14 0.06 -0.01 -0.06 0.09 -0.10 0.15 -0.06 -0.02 -0.01 -0.02 0.04 0.03 -0.01 0.02 0.06 -0.02 0.02 -0.08 0.03 -0.04 -0.09 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