Gaussian 09 GINC-KIMIK2070 CBGUSER 000050909 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.2576999999998 1 1 AuxInfo=1/0/N:25,26,27,19,20,21,24,17,28,11,12,18,23,10,16,8,9,15,22,6,7,13,14,4,5,1,2,3/E:(1,2,3)(4,5,6)(10,11)(16,17)(20,21)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,22.3,23.3,25.4,26.1,27.1/rA:59O1O1ONN4CCCCCC3C3C3C3C3C3C3CCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s5;s5;s5;s5;s3s16;s3s18;s17;s19;s20;s21;s22s24;s6;s7;s8;s9;s10;s10;s11;s12;s16;s18;s18;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-954.inp" -scrdir="/scratch/" chk=000050909.chk nprocshared=4 mem=3GB #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 000050909 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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 R60 R61 R62 1 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 13 14 22 23 13 14 15 18 19 20 21 7 8 13 29 9 14 30 10 11 31 10 12 32 33 34 12 35 36 16 17 22 37 24 40 23 38 39 25 41 42 26 43 44 27 45 46 28 47 48 28 49 50 51 52 53 54 55 56 57 58 59 1.2243 1.2246 1.3613 1.4266 1.3926 1.3932 1.4343 1.4847 1.5348 1.5347 1.5347 1.5422 1.5454 1.5061 1.0959 1.5468 1.5067 1.0955 1.5337 1.5133 1.0906 1.5346 1.5131 1.0906 1.0945 1.0983 1.343 1.0781 1.0781 1.3958 1.3959 1.3949 1.0842 1.3948 1.0854 1.516 1.0947 1.0947 1.5131 1.0924 1.0925 1.513 1.0934 1.093 1.513 1.0925 1.0934 1.395 1.0919 1.0908 1.395 1.0861 1.0977 1.0914 1.092 1.0905 1.0918 1.0986 1.0921 1.0912 1.0977 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A118 22 13 13 14 18 18 18 19 19 20 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 33 8 8 12 9 9 11 1 1 4 2 2 4 4 4 16 15 15 22 15 15 24 5 5 5 23 23 38 5 5 5 25 25 41 5 5 5 26 26 43 5 5 5 27 27 45 3 3 16 3 3 3 18 18 47 17 17 28 19 19 19 50 50 51 20 20 20 53 53 54 21 21 21 56 56 57 22 22 24 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 23 14 15 15 19 20 21 20 21 21 8 13 29 13 29 29 9 14 30 14 30 30 10 11 31 11 31 31 10 12 32 12 32 32 9 33 34 33 34 34 12 35 35 11 36 36 4 6 6 4 7 7 16 17 17 22 37 37 24 40 40 23 38 39 38 39 39 25 41 42 41 42 42 26 43 44 43 44 44 27 45 46 45 46 46 16 28 28 18 47 48 47 48 48 28 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 24 59 59 117.0626 113.0328 123.6508 123.3002 110.7842 110.7746 110.7829 108.1354 108.121 108.1358 103.1093 105.0677 111.9958 113.9375 113.0494 109.2953 102.8567 104.9862 112.3942 113.4273 113.2088 109.5516 102.2951 106.8332 116.9884 98.1279 114.6734 115.5427 102.2037 107.0712 116.969 98.1482 114.5804 115.4986 93.6132 113.91 113.3728 113.968 113.3545 108.2355 107.172 126.2276 126.5106 107.1858 126.2263 126.5059 129.7929 121.7475 108.437 129.5688 121.9005 108.4325 120.0811 120.0607 119.8583 120.0778 119.7526 119.9911 120.0743 122.2062 117.6783 109.2765 110.6066 110.2806 111.7077 111.2959 103.5822 109.2266 109.7511 109.9102 112.0324 111.7677 104.0524 109.2236 109.1771 109.4044 111.7591 112.2196 104.948 109.2254 110.1403 109.3742 112.2314 111.6061 104.157 120.0056 120.0024 119.992 109.5618 108.5158 105.1467 110.1181 112.9154 110.3891 119.9965 120.038 119.9634 107.5851 114.6912 114.1574 105.0277 104.7034 109.7394 115.5862 114.681 106.9121 110.1678 104.2068 103.982 114.1204 114.6885 107.6164 109.672 104.8517 104.9731 120.0012 120.3251 119.6735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 14 14 15 15 13 13 15 15 13 13 14 14 19 19 19 20 20 20 21 21 21 18 18 18 20 20 20 21 21 21 18 18 18 19 19 19 21 21 21 18 18 18 19 19 19 20 20 20 8 8 8 13 13 13 29 29 29 7 7 7 13 13 13 29 29 29 7 7 8 8 29 29 6 6 6 14 14 14 30 30 30 6 6 9 9 30 30 6 6 6 11 11 11 31 31 31 6 6 10 10 31 31 7 7 7 12 12 12 32 32 32 7 7 10 10 32 32 8 8 35 35 4 4 17 17 4 4 16 16 15 15 37 37 15 15 40 40 5 5 5 38 38 38 39 39 39 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 5 5 5 45 45 45 46 46 46 3 3 16 16 17 17 49 49 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 22 22 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 16 28 18 47 48 1 6 1 6 2 7 2 7 16 17 16 17 23 38 39 23 38 39 23 38 39 25 41 42 25 41 42 25 41 42 26 43 44 26 43 44 26 43 44 27 45 46 27 45 46 27 45 46 9 14 30 9 14 30 9 14 30 10 11 31 10 11 31 10 11 31 1 4 1 4 1 4 10 12 32 10 12 32 10 12 32 2 4 2 4 2 4 9 33 34 9 33 34 9 33 34 12 35 12 35 12 35 8 33 34 8 33 34 8 33 34 11 36 11 36 11 36 9 36 9 36 22 37 22 37 24 40 24 40 3 28 3 28 28 49 28 49 3 47 48 3 47 48 3 47 48 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 24 59 24 59 22 59 22 59 -30.0033 150.0 -150.3942 -30.1323 87.9859 -179.6937 -1.4315 1.7299 179.9921 -174.1942 2.1898 4.388 -179.2281 28.47 -151.5618 -149.9625 30.0057 58.7405 -177.8838 -63.9037 178.7448 -57.8795 56.1006 -61.2512 62.1244 176.1046 61.5689 -61.6164 -175.4723 -60.0003 176.8144 62.9585 -176.861 59.9537 -53.9022 178.4286 55.9534 -58.3803 -59.9963 177.5285 63.1948 56.8549 -65.6204 -179.9541 -58.4284 177.8823 63.9841 -179.9994 56.3114 -57.5868 63.1402 -60.5491 -174.4472 0.4086 -118.4901 122.4974 120.0206 1.1218 -117.8906 -121.4367 119.6645 0.652 35.0143 -67.5256 161.2034 -78.2775 179.1826 47.9116 156.1464 53.6065 -77.6645 178.5201 0.0903 -69.3628 112.2074 58.1747 -120.2551 -35.6783 66.9198 -161.6628 77.1493 179.7474 -48.8352 -157.215 -54.617 76.8005 174.7397 -1.9773 63.2069 -113.5101 -64.3571 118.9259 -55.3055 62.9393 -172.693 53.9947 172.2396 -63.3927 177.0146 -64.7406 59.6271 70.0391 -106.6841 -35.503 147.7738 -157.8884 25.3885 55.5907 -62.6061 172.9934 -53.9439 -172.1407 63.4588 -176.8804 64.9227 -59.4777 -70.1968 106.6731 35.3101 -147.82 157.5759 -25.5541 0.1053 -176.7534 176.8165 -0.0421 179.9573 4.8135 -0.0111 -175.1548 -179.9631 2.4258 0.0052 -177.6058 -179.9916 0.0051 -4.8595 175.1372 0.0066 -179.4637 177.7241 -1.7462 -178.4385 62.2814 -61.6136 58.8407 -60.4393 175.6657 -56.4031 -175.6831 60.4219 -176.3725 -59.944 67.908 -54.554 61.8745 -170.2735 61.7828 178.2113 -53.9367 61.9642 -67.8821 177.4313 -177.1214 53.0323 -61.6543 -59.537 170.6167 55.9301 64.8809 -62.8373 -179.2172 -172.6748 59.6071 -56.7729 -56.1832 176.0987 59.7188 -179.9965 -0.1427 0.0068 179.8607 -0.0126 -179.8674 179.458 -0.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21326 LenP2D= 64023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.11D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00216 0.00274 0.00452 0.00510 0.00531 0.00558 0.00592 0.00614 0.00657 0.01019 0.01165 0.01190 0.01501 0.01602 0.01705 0.01714 0.01886 0.01919 0.02037 0.02127 0.02153 0.02156 0.02159 0.02162 0.02169 0.02177 0.02345 0.02993 0.03176 0.03314 0.03370 0.03523 0.03586 0.03675 0.03793 0.04295 0.04549 0.04647 0.04719 0.04793 0.04807 0.04838 0.04895 0.04979 0.05084 0.05108 0.05169 0.05217 0.05243 0.05251 0.05443 0.05669 0.05750 0.05978 0.05984 0.05988 0.06026 0.06535 0.06777 0.07052 0.08017 0.08047 0.08831 0.08842 0.08898 0.09028 0.09526 0.11140 0.11565 0.11823 0.12486 0.12535 0.12542 0.12614 0.13339 0.13891 0.15273 0.15572 0.15839 0.15933 0.15965 0.15977 0.15996 0.15998 0.16003 0.16005 0.16015 0.16018 0.16045 0.16052 0.16066 0.16123 0.16987 0.19751 0.21426 0.21908 0.22244 0.22793 0.22883 0.23115 0.23398 0.23521 0.23979 0.24467 0.24958 0.24989 0.25018 0.25235 0.25484 0.26029 0.26135 0.27698 0.27878 0.29094 0.29734 0.30222 0.30610 0.30795 0.31078 0.31152 0.31249 0.31662 0.32873 0.33823 0.33875 0.33939 0.33993 0.34130 0.34173 0.34196 0.34334 0.34377 0.34382 0.34449 0.34464 0.34495 0.34548 0.34570 0.34581 0.34590 0.34606 0.34638 0.34683 0.34726 0.34739 0.34764 0.34817 0.34833 0.35221 0.35253 0.35384 0.35501 0.36202 0.36226 0.38598 0.40046 0.40756 0.41860 0.42329 0.43165 0.43614 0.45835 0.46408 0.46521 0.46992 0.47830 0.50810 0.51715 0.91224 0.93372 RFO step: Lambda=-1.90935974D-07. 1 2 0.00062844 0.00000016 0.00000017 0.00000014 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 R60 R61 R62 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 A118 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 2.38045 2.36098 2.69486 2.75645 2.71509 2.74580 2.73593 2.90776 2.93907 2.93876 2.93931 2.92972 3.01236 2.87550 2.08170 3.00883 2.87523 2.08135 2.95145 2.90180 2.07665 2.95076 2.90138 2.07580 2.08946 2.08066 2.57943 2.06456 2.06442 2.68851 2.68225 2.65795 2.05839 2.66962 2.05791 2.90232 2.08114 2.08137 2.89435 2.08402 2.08329 2.89368 2.08306 2.08317 2.89424 2.08305 2.08425 2.66403 2.09529 2.09581 2.66125 2.06833 2.08695 2.08386 2.08409 2.08400 2.08400 2.08709 2.08371 2.08406 2.08693 2.06615 2.03651 1.92245 2.18758 2.17310 1.94115 1.85311 1.94118 1.93517 1.85818 1.93657 1.80202 1.84303 2.00761 1.97313 1.93378 1.90296 1.80355 1.84353 2.00806 1.97290 1.93371 1.90099 1.75372 1.83232 1.97934 1.75012 2.06465 2.04359 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-0.00006 0.00010 -0.00003 0.00012 -0.00001 0.00003 -0.00011 -0.00008 0.00005 -0.00009 0.00004 -0.00009 -0.00021 -0.00014 -0.00026 0.00008 -0.00005 0.00013 0.00000 -0.00002 0.00002 0.00011 0.00016 -0.00001 -0.00005 0.00012 0.00007 0.00004 -0.00005 0.00006 -0.00015 -0.00024 -0.00013 0.00010 0.00001 0.00012 -0.00073 -0.00070 -0.00071 -0.00063 -0.00060 -0.00060 -0.00070 -0.00067 -0.00067 0.00046 0.00037 0.00045 0.00056 0.00047 0.00055 0.00048 0.00039 0.00047 0.00005 0.00004 0.00002 0.00006 0.00005 0.00003 0.00001 0.00000 -0.00002 0.00014 0.00015 0.00009 0.00011 -0.00010 -0.00012 -0.00006 -0.00007 2.38047 2.36104 2.69455 2.75631 2.71507 2.74579 2.73616 2.90761 2.93909 2.93872 2.93932 2.92979 3.01224 2.87568 2.08171 3.00890 2.87535 2.08135 2.95157 2.90185 2.07666 2.95080 2.90140 2.07581 2.08949 2.08068 2.57951 2.06459 2.06445 2.68851 2.68228 2.65803 2.05845 2.66969 2.05787 2.90226 2.08120 2.08142 2.89434 2.08407 2.08333 2.89360 2.08311 2.08321 2.89417 2.08309 2.08429 2.66406 2.09535 2.09587 2.66124 2.06834 2.08698 2.08388 2.08412 2.08403 2.08403 2.08714 2.08375 2.08409 2.08697 2.06618 2.03651 1.92244 2.18734 2.17334 1.94128 1.85308 1.94124 1.93506 1.85821 1.93649 1.80205 1.84295 2.00752 1.97322 1.93390 1.90288 1.80355 1.84354 2.00797 1.97281 1.93382 1.90104 1.75382 1.83228 1.97948 1.75004 2.06454 2.04358 1.75547 1.83098 1.97987 1.74975 2.06247 2.04516 1.63936 1.99640 1.95882 1.99269 1.95679 1.90896 1.87396 2.17689 2.22921 1.87475 2.17557 2.22978 2.19373 2.17744 1.91193 2.18643 2.19287 1.90384 2.08081 2.11565 2.08671 2.08221 2.06581 2.13477 2.08410 2.10265 2.09632 2.01608 1.87605 1.87474 1.90667 1.90738 1.87816 2.01899 1.84831 1.84569 1.93335 1.93568 1.87360 2.02171 1.84510 1.84476 1.93446 1.93443 1.87500 2.01920 1.84554 1.84858 1.93626 1.93189 1.87424 2.13430 2.01801 2.13087 1.78573 1.92678 1.92705 1.96300 1.96269 1.89692 2.12587 2.07402 2.08328 1.87735 1.97452 1.97549 1.86402 1.86363 1.90201 1.97715 1.97685 1.87552 1.90249 1.86211 1.86241 1.97473 1.97575 1.87673 1.90270 1.86271 1.86430 2.05654 2.09790 2.12874 -0.04063 3.09670 -3.09095 -0.99821 1.09973 3.11522 -0.01280 -0.01465 3.14052 -3.12159 0.01054 0.00839 3.14053 0.18081 -2.95372 -2.94743 0.20123 1.03091 -3.11900 -1.10229 3.13758 -1.01233 1.00438 -1.03722 1.09606 3.11277 0.98974 -1.15883 3.13932 -1.06797 3.06665 1.08161 3.10716 0.95860 -1.02644 3.13215 0.98282 -1.00200 -1.04035 3.09351 1.10869 1.02070 -1.12863 -3.11345 -1.01231 3.12053 1.13472 -3.12976 1.00308 -0.98273 1.04630 -1.10405 -3.08986 -0.00288 -2.07872 2.10731 2.07251 -0.00333 -2.10049 -2.11188 2.09546 -0.00170 0.63253 -1.17777 2.85359 -1.35018 3.12270 0.87088 2.79086 0.98056 -1.27126 -3.11839 0.00979 -1.16059 1.96758 0.99871 -2.15630 -0.62805 1.18215 -2.84791 1.35601 -3.11698 -0.86386 -2.78780 -0.97761 1.27551 3.12800 -0.00409 1.16829 -1.96380 -0.98925 2.16185 -0.99878 1.07471 -3.02044 0.87746 2.95095 -1.14419 3.12092 -1.08877 1.09927 1.23129 -1.83090 -0.58184 2.63916 -2.83891 0.38208 0.99755 -1.07897 3.02091 -0.87767 -2.95420 1.14569 -3.12159 1.08507 -1.09823 -1.23137 1.83142 0.58310 -2.63731 2.83828 -0.38212 -0.00068 -3.06027 3.05840 -0.00119 -3.12761 -0.01549 0.00704 3.11916 3.13704 -0.02023 0.00253 3.12845 3.12479 -0.01227 0.01388 -3.12317 -0.00746 3.13807 -3.13344 0.01209 -3.12840 1.08752 -1.06095 1.03793 -1.02934 3.10538 -1.01272 -3.07999 1.05473 3.13336 -1.09551 1.07897 -1.04674 1.00758 -3.10113 1.03192 3.08623 -1.02248 1.08568 -1.09271 3.13798 -3.09584 1.00896 -1.04354 -1.01553 3.08927 1.03677 1.09479 -1.08101 -3.13598 -3.08655 1.02084 -1.03413 -1.00767 3.09971 1.04475 -3.12989 0.00697 0.00745 -3.13887 0.00256 -3.13421 3.14020 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000018 0.002620 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.087464e-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 R60 R61 R62 1 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 13 14 22 23 13 14 15 18 19 20 21 7 8 13 29 9 14 30 10 11 31 10 12 32 33 34 12 35 36 16 17 22 37 24 40 23 38 39 25 41 42 26 43 44 27 45 46 28 47 48 28 49 50 51 52 53 54 55 56 57 58 59 1.2597 1.2494 1.4261 1.4586 1.4368 1.453 1.4478 1.5387 1.5553 1.5551 1.5554 1.5503 1.5941 1.5216 1.1016 1.5922 1.5215 1.1014 1.5618 1.5356 1.0989 1.5615 1.5353 1.0985 1.1057 1.101 1.365 1.0925 1.0924 1.4227 1.4194 1.4065 1.0893 1.4127 1.089 1.5358 1.1013 1.1014 1.5316 1.1028 1.1024 1.5313 1.1023 1.1024 1.5316 1.1023 1.1029 1.4097 1.1088 1.1091 1.4083 1.0945 1.1044 1.1027 1.1029 1.1028 1.1028 1.1044 1.1027 1.1028 1.1044 1.0934 -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 = 0.0001|-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 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 A118 22 13 13 14 18 18 18 19 19 20 7 7 7 8 8 13 6 6 6 9 9 14 6 6 6 10 10 11 7 7 7 10 10 12 8 8 8 9 9 33 8 8 12 9 9 11 1 1 4 2 2 4 4 4 16 15 15 22 15 15 24 5 5 5 23 23 38 5 5 5 25 25 41 5 5 5 26 26 43 5 5 5 27 27 45 3 3 16 3 3 3 18 18 47 17 17 28 19 19 19 50 50 51 20 20 20 53 53 54 21 21 21 56 56 57 22 22 24 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 23 14 15 15 19 20 21 20 21 21 8 13 29 13 29 29 9 14 30 14 30 30 10 11 31 11 31 31 10 12 32 12 32 32 9 33 34 33 34 34 12 35 35 11 36 36 4 6 6 4 7 7 16 17 17 22 37 37 24 40 40 23 38 39 38 39 39 25 41 42 41 42 42 26 43 44 43 44 44 27 45 46 45 46 46 16 28 28 18 47 48 47 48 48 28 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 24 59 59 116.6836 110.1484 125.3389 124.5093 111.2196 106.1751 111.2216 110.877 106.4658 110.9573 103.2481 105.5977 115.0273 113.0521 110.7975 109.0316 103.3356 105.6265 115.0535 113.0388 110.7933 108.9186 100.4809 104.9844 113.4079 100.2745 118.296 117.0889 100.5786 104.9072 113.4361 100.2578 118.1734 117.177 93.9279 114.3831 112.2323 114.173 112.1133 109.379 107.3697 124.7187 127.7325 107.4149 124.645 127.7639 125.6951 124.7577 109.542 125.2671 125.6496 109.0808 119.2316 121.2049 119.5623 119.2959 118.3639 122.3178 119.4121 120.4651 120.1168 115.5056 107.4864 107.415 109.2419 109.2862 107.6227 115.6727 105.8986 105.7565 110.7742 110.9043 107.3532 115.8283 105.7172 105.7019 110.8337 110.835 107.4343 115.689 105.746 105.9146 110.9338 110.6907 107.3905 122.288 115.6169 122.0947 102.3144 110.3923 110.4125 112.4702 112.4515 108.6921 121.7997 118.8344 119.3655 107.5616 113.1339 113.1838 106.7993 106.7822 108.978 113.281 113.2633 107.4596 109.0025 106.6919 106.713 113.1475 113.1995 107.5265 109.0156 106.7262 106.8177 117.8315 120.2001 121.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 23 23 22 22 22 14 14 15 15 13 13 15 15 13 13 14 14 19 19 19 20 20 20 21 21 21 18 18 18 20 20 20 21 21 21 18 18 18 19 19 19 21 21 21 18 18 18 19 19 19 20 20 20 8 8 8 13 13 13 29 29 29 7 7 7 13 13 13 29 29 29 7 7 8 8 29 29 6 6 6 14 14 14 30 30 30 6 6 9 9 30 30 6 6 6 11 11 11 31 31 31 6 6 10 10 31 31 7 7 7 12 12 12 32 32 32 7 7 10 10 32 32 8 8 35 35 4 4 17 17 4 4 16 16 15 15 37 37 15 15 40 40 5 5 5 38 38 38 39 39 39 5 5 5 41 41 41 42 42 42 5 5 5 43 43 43 44 44 44 5 5 5 45 45 45 46 46 46 3 3 16 16 17 17 49 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 22 22 23 23 23 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 16 28 18 47 48 1 6 1 6 2 7 2 7 16 17 16 17 23 38 39 23 38 39 23 38 39 25 41 42 25 41 42 25 41 42 26 43 44 26 43 44 26 43 44 27 45 46 27 45 46 27 45 46 9 14 30 9 14 30 9 14 30 10 11 31 10 11 31 10 11 31 1 4 1 4 1 4 10 12 32 10 12 32 10 12 32 2 4 2 4 2 4 9 33 34 9 33 34 9 33 34 12 35 12 35 12 35 8 33 34 8 33 34 8 33 34 11 36 11 36 11 36 9 36 9 36 22 37 22 37 24 40 24 40 3 28 3 28 28 49 28 49 3 47 48 3 47 48 3 47 48 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 56 57 58 56 57 58 56 57 58 24 59 24 59 22 59 22 -2.3323 177.4259 -177.0787 -57.1772 63.0321 178.4751 -0.7246 -0.8714 179.9288 -178.8586 0.5863 0.4946 179.9394 10.3812 -169.2171 -168.8744 11.5273 59.0619 -178.7204 -63.1587 179.7696 -58.0127 57.549 -59.4241 62.7936 178.3553 56.6732 -66.4266 179.8327 -61.2262 175.6741 61.9333 177.9832 54.8834 -58.8574 179.4555 56.3155 -57.4145 -59.6158 177.2442 63.5143 58.4789 -64.6612 -178.3911 -58.0126 178.7874 65.0024 -179.3213 57.4788 -56.3062 59.9396 -63.2604 -177.0454 -0.1676 -119.1106 120.7318 118.7386 -0.2043 -120.3619 -120.9978 120.0593 -0.0984 36.2477 -67.479 163.5044 -77.355 178.9183 49.9016 159.9124 56.1857 -72.8309 -178.6446 0.5643 -66.4734 112.7355 57.236 -123.555 -35.9851 67.7353 -163.1742 77.6952 -178.5844 -49.4939 -159.7326 -56.0122 73.0783 179.2269 -0.2153 66.9417 -112.5005 -56.6694 123.8884 -57.233 61.5685 -173.0626 50.2704 169.0718 -65.5592 178.8194 -62.3791 62.9898 70.5427 -104.9095 -33.3379 151.21 -162.6709 21.877 57.1629 -61.8102 173.0924 -50.2797 -169.2529 65.6498 -178.8497 62.1771 -62.9202 -70.558 104.9344 33.4018 -151.1057 162.6196 -21.888 -0.0347 -175.3434 175.2383 -0.0704 -179.1941 -0.8753 0.4109 178.7297 179.7349 -1.156 0.1379 179.2471 179.0384 -0.7043 0.789 -178.9537 -0.4273 179.8009 -179.5396 0.6885 -179.2466 62.3131 -60.7913 59.4775 -58.9628 177.9329 -58.0303 -176.4706 60.425 179.5704 -62.7279 61.8606 -59.9375 57.7642 -177.6473 59.1648 176.8665 -58.545 62.1786 -62.6287 179.7671 -177.4104 57.7822 -59.822 -58.213 176.9796 59.3754 62.7238 -61.9396 -179.6794 -176.8498 58.4868 -59.253 -57.736 177.6005 59.8607 -179.3372 0.391 0.4215 -179.8503 0.1527 -179.5704 179.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 352.2576999999998 AuxInfo=1/0/N:25,26,27,19,20,21,24,17,28,11,12,18,23,10,16,8,9,15,22,6,7,13,14,4,5,1,2,3/E:(1,2,3)(4,5,6)(10,11)(16,17)(20,21)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,22.3,23.3,25.4,26.1,27.1/rA:59O1O1ONN4CCCCCC3C3C3C3C3C3C3CCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s5;s5;s5;s5;s3s16;s3s18;s17;s19;s20;s21;s22s24;s6;s7;s8;s9;s10;s10;s11;s12;s16;s18;s18;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2975127 0.0843599 0.0722337 -10.09995 -10.09900 -10.09767 -10.09607 -10.09331 -10.09235 -10.08878 -10.05888 -10.04308 -10.03615 -10.03407 -10.03294 -9.99655 -9.99171 -9.99125 -9.99038 -9.98880 -9.98523 -9.98447 -9.98026 -9.96538 -9.96353 -9.96273 -1.10954 -1.08954 -1.08300 -1.06146 -0.98733 -0.90771 -0.88758 -0.87601 -0.87324 -0.85567 -0.82274 -0.80832 -0.78082 -0.77178 -0.75937 -0.74798 -0.72565 -0.72078 -0.71546 -0.69434 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1.07542 1.09232 1.10139 1.11050 1.11801 1.12230 1.13189 1.16727 1.17275 1.18448 1.18852 1.20630 1.23564 1.23943 1.26767 1.29672 1.31902 1.32928 1.34858 1.38745 1.43532 1.47250 1.48115 1.61775 1.63639 1.71472 22.21755 22.31444 22.32012 22.40267 22.40467 22.42031 22.42832 22.43350 22.46333 22.46949 22.48936 22.50301 22.50347 22.50514 22.51012 22.55454 22.57348 22.57938 22.60863 22.62310 22.62920 22.66141 22.71428 31.30974 31.43569 41.46513 41.47172 41.48200 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 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0.0663353 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= 327 327 327 327 327 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 20862 LenP2D= 62296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.48D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 323 323 323 323 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1227.72006741695 -1227.56702069956 0.153046717392 -1228.12723431020 -0.560213610639 -1228.22215999140 -0.094925681205 -1228.30020190552 -0.078041914122 -1228.31305993172 -0.012858026201 -1228.31376449030 -0.000704558575 -1228.31383862912 -0.000074138818 -1228.31384934966 -0.000010720547 -1228.31372108972 0.000128259946 -1228.31373561784 -0.000014528121 -1228.31372790212 0.000007715717 -1228.31373700230 -0.000009100180 -1228.31373732257 -0.000000320271 -1228.31373732632 -0.000000003748 -1228.31373732671 -0.000000000388 -1228.31373732691 -0.000000000201 -1228.31373732690 0.000000000008 -1228.31373733 18 1.224240960153e+03 -8.195367656766e+03 3.063802190897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.61166523e+00 -2.32551270e+00 -4.28947859e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053858602 -0.010036520 -0.004145145 0.004491175 0.042054040 0.012350337 -0.042908853 0.019934674 0.011795639 -0.035322968 0.024667495 0.005272393 -0.004229480 -0.023494254 -0.006459418 0.007798143 0.004474173 -0.009408158 -0.000917928 -0.005599912 -0.010699092 -0.008417418 -0.022666182 0.010364932 0.017997739 0.005209063 0.019009319 -0.012045765 0.008328165 0.011576927 -0.002398966 -0.014645673 -0.009454095 0.015888844 0.004329564 -0.003406582 0.041117621 -0.014497406 -0.006743877 0.027604878 -0.029084180 -0.003343399 0.007096798 -0.002589639 -0.002260361 0.001647774 -0.012500038 0.007257588 0.013004219 0.011571733 -0.010272844 0.002824842 0.020200847 0.010860897 -0.001592540 0.002297403 0.009016713 -0.000500565 -0.004044227 -0.001722341 0.001928670 0.007617465 -0.006070547 0.028576442 0.004228870 -0.010382226 0.009163429 0.004117479 0.003078972 -0.001395749 0.001015455 0.002058707 0.006218934 -0.015650264 0.017792284 -0.029157098 -0.001898162 -0.003353212 0.009150910 -0.004563713 -0.021974389 -0.013407299 0.014907355 0.003883299 -0.002977772 -0.005039978 -0.002302504 0.005229127 0.002449600 -0.000268323 -0.006904174 -0.002799419 -0.005146443 0.003445307 0.007901867 -0.002025050 -0.006315416 0.006127507 0.003283830 0.001424235 -0.001064998 -0.000398699 -0.000606967 -0.009235898 -0.004551192 0.010061068 0.001381019 -0.001063280 0.000823445 -0.005219897 -0.001779891 0.001395476 -0.000034300 -0.005993825 -0.000816581 -0.002761367 0.005452908 0.005706648 -0.002686298 0.000574482 0.004967011 0.004942034 -0.001220829 -0.005430605 -0.001695383 -0.004413168 0.002415513 0.002899103 -0.005121356 0.002289827 -0.000521211 0.006070875 -0.005941916 -0.002887450 0.002627727 0.005380561 0.003018027 0.003369055 0.005768003 -0.004864262 -0.006295369 -0.000127561 -0.012926152 0.002662253 0.000975638 0.004796602 -0.000730287 0.002221623 -0.003575253 0.004224700 0.001205710 0.005909676 0.000740089 -0.005557433 0.000437938 -0.001019835 0.003794557 -0.003243871 0.003783945 0.003459088 -0.001030443 -0.004259115 -0.006168938 0.000036353 0.000166718 0.001448126 0.005163104 0.001879096 -0.006093366 0.000285949 0.000701571 0.002252869 -0.001505739 -0.005117036 -0.005680286 0.002059530 0.001546633 0.053858602 0.011307683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.36241439462 -1228.36243169613 -0.000017301517 -1228.36243161011 0.000000086025 -1228.36243174320 -0.000000133093 -1228.36243175504 -0.000000011834 -1228.36243175804 -0.000000003005 -1228.36243175828 -0.000000000235 -1228.36243175836 -0.000000000083 -1228.36243175833 0.000000000032 -1228.36243176 9 1.222209019384e+03 -8.057351865668e+03 2.996460813936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.901368 -18.846852 -18.841328 -14.268277 -14.151377 -10.105030 -10.099989 -10.099107 -10.098614 -10.098461 -10.093143 -10.088977 -10.056712 -10.044688 -10.037889 -10.036762 -10.035917 -10.003186 -10.001019 -9.995294 -9.992401 -9.991637 -9.990027 -9.989363 -9.980609 -9.974233 -9.974092 -9.973615 -1.078610 -1.064600 -1.063973 -1.047323 -0.964201 -0.894651 -0.870369 -0.861062 -0.857383 -0.849760 -0.812184 -0.799599 -0.767400 -0.760781 -0.748892 -0.745391 -0.715135 -0.714449 -0.710554 -0.678609 -0.672361 -0.663318 -0.646527 -0.630277 -0.628471 -0.609200 -0.602981 -0.585943 -0.583153 -0.571566 -0.555256 -0.547174 -0.546742 -0.543214 -0.535217 -0.530760 -0.528979 -0.527754 -0.521947 -0.515133 -0.508558 -0.497118 -0.491141 -0.485269 -0.483146 -0.480568 -0.478059 -0.473580 -0.472683 -0.469534 -0.466402 -0.463903 -0.463039 -0.458723 -0.453666 -0.446408 -0.436882 -0.435557 -0.428860 -0.422310 -0.405585 -0.400610 -0.395648 -0.394776 -0.393516 -0.386521 -0.377511 -0.369386 -0.365975 -0.347748 -0.314022 -0.302879 -0.293664 -0.289426 -0.282661 -0.154877 -0.142098 -0.121099 -0.114527 -0.101176 -0.090702 -0.085242 -0.075650 -0.073177 -0.070065 -0.064048 -0.046336 -0.044254 -0.043623 -0.026760 -0.017308 -0.013159 -0.011345 -0.009121 -0.006393 -0.003253 0.013168 0.017354 0.021381 0.022144 0.023644 0.026486 0.029617 0.035185 0.036962 0.038176 0.044075 0.047719 0.050166 0.051443 0.054594 0.059913 0.062650 0.067172 0.072626 0.073182 0.075275 0.079277 0.083145 0.085461 0.089108 0.094821 0.098916 0.101923 0.104708 0.105874 0.114801 0.116854 0.118667 0.125167 0.130309 0.134206 0.135692 0.140954 0.151534 0.159652 0.161406 0.163121 0.169670 0.178982 0.182589 0.185502 0.194428 0.197153 0.197264 0.200875 0.205368 0.207078 0.210320 0.212168 0.216452 0.219015 0.223743 0.228196 0.235262 0.240748 0.241910 0.246712 0.251267 0.257502 0.258697 0.261179 0.267853 0.278805 0.283681 0.284229 0.291874 0.292553 0.298410 0.304163 0.312157 0.320362 0.322259 0.328154 0.333630 0.336227 0.339819 0.344446 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22.313419 22.393101 22.394017 22.418808 22.420662 22.426181 22.472256 22.480741 22.486821 22.492220 22.493826 22.499191 22.508677 22.548536 22.562138 22.575346 22.580973 22.614508 22.636706 22.639444 22.703071 31.314643 31.425521 41.457047 41.464335 41.478669 29.116136 29.116745 29.116268 22.050250 22.044752 15.956276 15.955854 15.957659 15.957635 15.957722 15.955892 15.957754 15.956108 15.956596 15.956140 15.956147 15.956152 15.955486 15.955378 15.958501 15.958402 15.951900 15.955265 15.954526 15.953752 15.954780 15.956603 15.956762 2.397074 1.882570 2.375084 2.654500 2.201584 1.341636 1.521164 1.392203 1.438481 1.520377 1.541617 1.547931 1.456172 1.633354 1.623509 1.570613 1.528975 1.459057 1.569998 1.878912 1.451680 1.543365 1.423392 1.293457 1.074777 1.552155 1.473460 0.887051 1.390241 1.438721 1.358722 1.130772 1.235194 1.306750 1.118263 1.212714 1.087185 1.323301 1.260059 1.239556 1.383412 1.532655 1.102552 1.214480 1.573753 1.199183 1.570698 1.348810 1.578649 1.463345 1.182214 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2.794352 2.850432 3.050931 3.000061 2.931594 3.271486 3.281835 3.801596 3.010371 4.007573 5.020598 5.124643 5.327205 57.408197 57.406006 57.397940 57.409098 57.407513 57.405055 57.405659 57.413481 57.402526 57.386903 57.383249 57.392590 57.385597 57.401399 57.405722 57.415907 57.407591 57.393708 57.375130 57.378071 57.393725 57.397310 57.384341 80.068643 80.071744 105.842040 105.842132 105.842557 1.222209019384D+03 PT16080.900S 2017-05-16T11:03:34.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13244 0.85923 0.97170 0.83785 1.14756 1.23149 1.02869 0.26262 0.37039 0.35785 1.13249 0.85915 0.97738 0.84466 1.25631 1.13339 1.00387 0.36037 0.25291 0.32818 1.13216 0.85952 0.93263 0.89262 1.11592 1.09444 1.27648 0.28901 0.23106 0.42597 1.15918 0.83088 0.82913 0.71616 0.99680 1.00206 1.11554 0.08786 0.11444 0.41511 1.15945 0.83080 0.83119 0.77040 1.00209 0.99751 1.00531 0.16271 0.13042 0.15167 1.17424 0.81394 0.72227 0.62066 0.85465 0.88237 0.92797 0.00723 0.07451 0.21806 1.17424 0.81394 0.72322 0.61362 0.89962 0.85881 0.90612 0.13060 0.01817 0.15339 1.17430 0.81406 0.72907 0.60196 0.91456 0.88388 0.84072 0.18370 0.09650 0.01989 1.17430 0.81407 0.72928 0.60351 0.88487 0.89700 0.85774 0.06563 0.12582 0.09430 1.17431 0.81407 0.72795 0.64548 0.88044 0.88950 0.89742 0.18198 0.22145 0.12599 1.17442 0.81403 0.75556 0.50228 0.88239 0.92498 0.79423 -0.00271 0.15292 0.22877 1.17443 0.81403 0.75625 0.50607 0.95227 0.86572 0.78147 0.14569 0.02454 0.20361 1.17448 0.81386 0.79447 0.24621 0.93078 0.85066 0.73128 0.06564 0.15353 0.14946 1.17447 0.81385 0.79464 0.24767 0.85529 0.91242 0.74825 0.14746 0.08361 0.14410 1.17430 0.81397 0.76153 0.28730 0.86941 0.89575 0.83922 -0.14612 -0.19275 0.15140 1.17420 0.81398 0.74410 0.54921 0.90746 0.95103 0.82536 0.09173 0.19832 0.25968 1.17430 0.81402 0.75178 0.55538 0.95258 0.90832 0.78959 0.15936 0.04182 0.22309 1.17424 0.81404 0.73279 0.65703 0.91085 0.77576 0.98148 0.07200 0.05535 0.24983 1.17431 0.81409 0.73565 0.63323 0.95735 0.85890 0.82338 0.17783 0.12494 0.03243 1.17432 0.81409 0.73695 0.63012 0.70334 0.94524 0.98717 0.03002 0.09665 0.20757 1.17431 0.81409 0.73522 0.63947 0.94617 0.94941 0.74462 0.17479 0.14304 0.01498 1.17434 0.81393 0.77388 0.25629 0.79224 0.96562 0.82343 0.04869 -0.14996 0.17443 1.17426 0.81410 0.74128 0.63676 0.88943 0.77798 0.97646 0.06536 0.07530 0.17635 1.17438 0.81408 0.75720 0.52726 0.90123 0.95593 0.76650 -0.02910 0.12922 0.20530 1.17412 0.81435 0.72054 0.70824 0.93297 0.94827 0.87631 0.19847 0.23309 0.12675 1.17412 0.81434 0.72054 0.70880 0.94660 0.87055 0.94084 0.25092 0.11428 0.20444 1.17412 0.81435 0.72059 0.70768 0.94083 0.90879 0.90810 0.20929 0.16981 0.18018 1.17431 0.81406 0.75014 0.54989 0.93481 0.91700 0.79626 0.12614 0.10325 0.22447 0.51424 0.17767 0.51417 0.17622 0.52083 0.20138 0.51888 0.18450 0.52343 0.24854 0.51387 0.20579 0.51859 0.21925 0.51810 0.21691 0.51769 0.19923 0.51172 0.19701 0.51192 0.19813 0.51243 0.19768 0.51663 0.20524 0.51550 0.21382 0.51501 0.21116 0.51512 0.20539 0.51535 0.20924 0.51535 0.19784 0.51997 0.23452 0.52409 0.23359 0.51666 0.22922 0.50623 0.22082 0.51344 0.22808 0.51405 0.23440 0.51436 0.23073 0.51389 0.23022 0.50602 0.21881 0.51353 0.23000 0.51441 0.23584 0.50586 0.21867 0.51464 0.22141 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 57 58 59 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.199811 -0.148717 -0.249820 -0.267155 -0.041541 -0.295903 -0.291733 -0.258638 -0.246521 -0.558590 -0.226880 -0.224087 0.089641 0.078232 0.545983 -0.515070 -0.370232 -0.423346 -0.332115 -0.325462 -0.336100 0.327111 -0.327281 -0.202002 -0.733115 -0.745447 -0.733747 -0.390335 0.308091 0.309614 0.277798 0.296624 0.228023 0.280345 0.262158 0.264984 0.283077 0.291276 0.289949 0.289890 0.278124 0.270681 0.273837 0.279489 0.275406 0.286803 0.245505 0.242316 0.254113 0.272944 0.258484 0.251543 0.254905 0.255887 0.275171 0.256475 0.249751 0.275467 0.263951 1.00000 -10.10503 -10.09999 -10.09911 -10.09861 -10.09846 -10.09314 -10.08898 -10.05671 -10.04469 -10.03789 -10.03676 -10.03592 -10.00319 -10.00102 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0.03518 0.03696 0.03818 0.04407 0.04772 0.05017 0.05144 0.05459 0.05991 0.06265 0.06717 0.07263 0.07318 0.07528 0.07928 0.08315 0.08546 0.08911 0.09482 0.09892 0.10192 0.10471 0.10587 0.11480 0.11685 0.11867 0.12517 0.13031 0.13421 0.13569 0.14095 0.15153 0.15965 0.16141 0.16312 0.16967 0.17898 0.18259 0.18550 0.19443 0.19715 0.19726 0.20088 0.20537 0.20708 0.21032 0.21217 0.21645 0.21902 0.22374 0.22820 0.23526 0.24075 0.24191 0.24671 0.25127 0.25750 0.25870 0.26118 0.26785 0.27881 0.28368 0.28423 0.29187 0.29255 0.29841 0.30416 0.31216 0.32036 0.32226 0.32815 0.33363 0.33623 0.33982 0.34445 0.34653 0.35058 0.35124 0.35647 0.35805 0.36510 0.37094 0.37685 0.37993 0.38813 0.39255 0.40090 0.41557 0.42446 0.42660 0.43432 0.43869 0.45239 0.46492 0.47114 0.48249 0.48414 0.48945 0.50125 0.51571 0.52540 0.52867 0.53131 0.55230 0.57345 0.57596 0.58389 0.58830 0.60581 0.61334 0.61897 0.63099 0.64406 0.65602 0.66619 0.70876 0.72818 0.73160 0.73805 0.74704 0.75272 0.77411 0.77802 0.80590 0.81473 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13250 0.85918 0.97263 0.85827 1.11394 1.23518 1.03441 0.26564 0.39565 0.37687 1.13253 0.85912 0.97843 0.85820 1.27528 1.09760 1.00298 0.38904 0.24432 0.34563 1.13233 0.85935 0.94256 0.91835 1.07388 1.03264 1.32128 0.30560 0.23048 0.46184 1.15928 0.83088 0.82746 0.75807 0.97686 0.98546 1.09715 0.12257 0.13412 0.41608 1.15953 0.83076 0.83039 0.80199 0.98882 0.98508 0.99002 0.18619 0.15631 0.17776 1.17431 0.81395 0.72168 0.63626 0.83939 0.87231 0.92178 0.00966 0.07507 0.21402 1.17431 0.81396 0.72197 0.63449 0.89288 0.84675 0.89552 0.12899 0.02164 0.14939 1.17440 0.81407 0.72904 0.62547 0.90479 0.86729 0.82291 0.17152 0.10660 0.02809 1.17440 0.81407 0.72930 0.62748 0.87026 0.88785 0.83872 0.06943 0.13302 0.09539 1.17435 0.81412 0.72700 0.65870 0.87288 0.87990 0.89067 0.17716 0.20932 0.12937 1.17447 0.81408 0.75527 0.52125 0.86920 0.91008 0.79514 0.00221 0.14258 0.23021 1.17448 0.81407 0.75606 0.52392 0.93992 0.85158 0.78087 0.13425 0.03204 0.20322 1.17461 0.81387 0.79479 0.28921 0.91519 0.82416 0.71765 0.03864 0.12315 0.16161 1.17461 0.81384 0.79610 0.28713 0.82892 0.89852 0.72973 0.12576 0.05644 0.15284 1.17438 0.81399 0.76060 0.33754 0.86043 0.88808 0.82169 -0.15419 -0.17493 0.19999 1.17423 0.81398 0.73983 0.59760 0.89525 0.96048 0.81197 0.05679 0.17840 0.27528 1.17433 0.81404 0.75034 0.58011 0.97554 0.88836 0.76697 0.14512 0.05460 0.22379 1.17434 0.81400 0.73381 0.67258 0.88656 0.75130 0.98644 0.06786 0.05589 0.22821 1.17438 0.81410 0.73657 0.63689 0.94670 0.83686 0.82726 0.17628 0.11429 0.03016 1.17438 0.81410 0.73681 0.63368 0.69896 0.93317 0.97875 0.01224 0.10650 0.19720 1.17438 0.81410 0.73659 0.63813 0.95515 0.90693 0.74883 0.17826 0.13025 0.01085 1.17445 0.81392 0.77391 0.30812 0.75271 0.94991 0.83093 0.00101 -0.16278 0.19716 1.17433 0.81415 0.73770 0.65959 0.87797 0.75477 0.97458 0.07254 0.06245 0.19559 1.17441 0.81410 0.75665 0.54036 0.90870 0.94722 0.74832 -0.05836 0.13205 0.23384 1.17417 0.81437 0.72063 0.71753 0.94121 0.94209 0.84976 0.21096 0.22418 0.10852 1.17417 0.81437 0.72042 0.71779 0.90974 0.88253 0.94070 0.19754 0.14632 0.20623 1.17417 0.81437 0.72070 0.71743 0.93796 0.91858 0.87665 0.20491 0.19063 0.14775 1.17433 0.81410 0.74972 0.56193 0.94005 0.90440 0.78792 0.12256 0.10174 0.23667 0.51060 0.18819 0.51028 0.18525 0.51621 0.21330 0.51492 0.19894 0.51662 0.25360 0.51224 0.21717 0.51174 0.23322 0.51134 0.23042 0.50732 0.17516 0.50953 0.21469 0.50948 0.21393 0.50521 0.18119 0.51289 0.22855 0.51266 0.23158 0.51246 0.22718 0.51247 0.22826 0.51277 0.23141 0.51265 0.22599 0.51273 0.25122 0.51366 0.25747 0.51351 0.24050 0.50246 0.22828 0.50860 0.24215 0.50896 0.24996 0.50908 0.24939 0.50904 0.24825 0.50241 0.22649 0.50858 0.24264 0.50906 0.25022 0.50235 0.22736 0.51058 0.22919 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 57 58 59 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244256 -0.183124 -0.278306 -0.307923 -0.106873 -0.278439 -0.279884 -0.244181 -0.239914 -0.533469 -0.214495 -0.210413 0.147143 0.136111 0.472419 -0.503809 -0.373195 -0.370989 -0.293491 -0.285795 -0.293465 0.360656 -0.323685 -0.197291 -0.703417 -0.709812 -0.703142 -0.393430 0.301211 0.304477 0.270481 0.286142 0.229777 0.270582 0.255035 0.258241 0.317522 0.275785 0.276597 0.313603 0.258562 0.255762 0.260367 0.259262 0.255820 0.261359 0.236054 0.228875 0.245993 0.269259 0.249247 0.241084 0.241529 0.242715 0.271100 0.248781 0.240725 0.270291 0.260233 1.00000 -7.45664016e+00 -2.65055426e+00 -3.25222666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.9529 -6.7370 -0.8266 20.1316 -17.1520 -148.0320 -153.5705 15.5507 -0.2610 -0.6546 89.0995 -41.7805 -47.3190 15.5507 -0.2610 -0.6546 -570.1886 34.3823 -11.2951 -31.9154 -218.8967 -43.2466 -31.0388 -17.5262 4.6051 4.1597 -11097.5265 -3330.2853 -1064.9013 303.3574 -181.7932 -148.8925 24.0001 -159.2258 -47.2122 -3122.0231 -2654.8241 -819.4253 12.5356 -120.0601 12.5753 0 -1228.3624318 3.959E-9 2.704E-5 66.2433118,-31.0627843,-35.1805275,11.5616021,-0.1940303,-0.486672 C01 [X(C23H31N2O3)] -7.0508915 -2.5326333 -0.3197391 @ -0.000035807 0.000014047 -0.000025326 0.000055915 0.000034108 0.000017949 0.000115752 -0.000020307 -0.000009435 0.000062523 -0.000031100 -0.000035907 0.000029241 0.000043730 0.000011919 0.000039831 -0.000072422 0.000002094 0.000039884 0.000000697 -0.000028539 -0.000030011 0.000020630 -0.000034436 -0.000000245 0.000003270 0.000012604 0.000020801 -0.000007409 0.000027922 -0.000037570 -0.000019243 -0.000009819 0.000015270 0.000033545 0.000042146 -0.000018325 0.000017861 0.000073273 -0.000058619 -0.000040820 -0.000021790 -0.000055966 0.000029477 0.000018813 0.000050093 -0.000004110 -0.000003745 0.000023966 0.000010432 -0.000020585 0.000016472 -0.000064839 -0.000028273 -0.000020514 0.000025667 0.000030008 -0.000002570 -0.000059779 -0.000014155 -0.000021151 0.000030606 -0.000029505 -0.000172176 -0.000027020 0.000004860 -0.000024546 0.000085467 0.000001304 -0.000025881 -0.000002226 -0.000004318 0.000007161 -0.000014807 -0.000007392 0.000006017 0.000023104 0.000010448 0.000005255 -0.000029332 0.000012520 0.000020516 0.000017710 -0.000005825 0.000001981 0.000004714 -0.000004094 -0.000008524 -0.000003462 -0.000008473 -0.000000978 -0.000003182 0.000016308 -0.000001832 0.000004690 0.000002606 -0.000000446 0.000005602 0.000007751 -0.000003414 -0.000000589 0.000010556 0.000018217 -0.000007075 -0.000000577 0.000006777 -0.000012858 -0.000002784 -0.000007025 -0.000021957 -0.000009243 -0.000010099 0.000019984 -0.000000595 -0.000006951 0.000016598 -0.000001267 -0.000021202 0.000008989 0.000001585 0.000013955 0.000001363 0.000004713 0.000005071 -0.000005476 -0.000008096 -0.000002944 0.000016024 -0.000006583 0.000004444 0.000008264 0.000011160 0.000004257 -0.000011183 0.000010308 0.000010223 -0.000007719 -0.000003326 0.000009843 -0.000016780 -0.000007277 0.000021752 -0.000010134 0.000007085 0.000001228 0.000005102 -0.000010293 -0.000008868 -0.000001225 0.000009513 0.000000608 0.000004552 0.000001957 -0.000007621 0.000010771 0.000007313 -0.000005397 -0.000000356 0.000008531 -0.000004964 -0.000003641 -0.000003482 -0.000009099 0.000001576 -0.000005089 0.000008491 0.000001842 -0.000000745 -0.000006758 0.000001239 -0.000004120 -0.000000314 -0.000008546 -0.000006889 -0.000005727 0.000005937 -0.000003260 352.2576999999998 AuxInfo=1/0/N:25,26,27,19,20,21,24,17,28,11,12,18,23,10,16,8,9,15,22,6,7,13,14,4,5,1,2,3/E:(1,2,3)(4,5,6)(10,11)(16,17)(20,21)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,22.3,23.3,25.4,26.1,27.1/rA:59O1O1ONN4CCCCCC3C3C3C3C3C3C3CCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s5;s5;s5;s5;s3s16;s3s18;s17;s19;s20;s21;s22s24;s6;s7;s8;s9;s10;s10;s11;s12;s16;s18;s18;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000050909 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H31N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 1 1 AuxInfo=1/0/N:25,26,27,19,20,21,24,17,28,11,12,18,23,10,16,8,9,15,22,6,7,13,14,4,5,1,2,3/E:(1,2,3)(4,5,6)(10,11)(16,17)(20,21)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,22.3,23.3,25.4,26.1,27.1/rA:59O1O1ONN4CCCCCC3C3C3C3C3C3C3CCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s5;s5;s5;s5;s3s16;s3s18;s17;s19;s20;s21;s22s24;s6;s7;s8;s9;s10;s10;s11;s12;s16;s18;s18;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29699.inp" -scrdir="/scratch/" chk=000050909-Freq.chk nprocshared=4 mem=3GB #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 000050909 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 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| 0.000215 0.000068 0.085137 0.022484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759477e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2610.3196258588 342 796 342 103 103 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 59 59 59 1.00e+00 60 F C23H31N2O3(1+) 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 0 0 0 352.2576999999998 AuxInfo=1/0/N:25,26,27,19,20,21,24,17,28,11,12,18,23,10,16,8,9,15,22,6,7,13,14,4,5,1,2,3/E:(1,2,3)(4,5,6)(10,11)(16,17)(20,21)(22,23)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,15.3,18.3,19.3,22.3,23.3,25.4,26.1,27.1/rA:59O1O1ONN4CCCCCC3C3C3C3C3C3C3CCCCC3CC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8s9;s8;s9s11;s1s4s6;s2s4s7;s4;s15;s15;s5;s5;s5;s5;s3s16;s3s18;s17;s19;s20;s21;s22s24;s6;s7;s8;s9;s10;s10;s11;s12;s16;s18;s18;s17;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2954819 0.0765383 0.0663353 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= 26565 NPrTT= 134067 LenC2= 20862 LenP2D= 62296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.48D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 323 323 323 323 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1227.78310153819 -1227.51608244592 0.267019092267 -1228.14925784669 -0.633175400771 -1228.27775053504 -0.128492688341 -1228.34889878321 -0.071148248179 -1228.36121559106 -0.012316807844 -1228.36193249175 -0.000716900694 -1228.36202244484 -0.000089953087 -1228.36204381708 -0.000021372242 -1228.36238457819 -0.000340761110 -1228.36239229754 -0.000007719344 -1228.36238577217 0.000006525369 -1228.36239488057 -0.000009108406 -1228.36239522194 -0.000000341373 -1228.36239522715 -0.000000005203 -1228.36239522748 -0.000000000328 -1228.36239522766 -0.000000000184 -1228.36239522761 0.000000000053 -1228.36239523 18 1.222209055977e+03 -8.057351725666e+03 2.996460648602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 402653184 MDV= 402412895 LenX= 402412895 LenY= 402295490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 4.83D+02 9.87D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 2.13D+02 2.34D+00. 177 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 5.39D-01 4.66D-02. 177 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 2.75D-04 1.09D-03. 102 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 4.30D-08 1.14D-05. 10 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.47D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.84D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 822 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.008 -8.739 280.935 -0.523 9.620 184.075 547.654 28.548 531.706 2.689 40.328 301.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13701.800S 2017-05-16T12:01:06.000+02:00 -18.90137 -18.84686 -18.84133 -14.26828 -14.15138 -10.10504 -10.09999 -10.09910 -10.09861 -10.09846 -10.09315 -10.08898 -10.05672 -10.04470 -10.03788 -10.03676 -10.03592 -10.00318 -10.00102 -9.99529 -9.99240 -9.99164 -9.99004 -9.98937 -9.98062 -9.97422 -9.97409 -9.97360 -1.07861 -1.06461 -1.06398 -1.04732 -0.96420 -0.89465 -0.87037 -0.86106 -0.85738 -0.84976 -0.81218 -0.79960 -0.76740 -0.76078 -0.74889 -0.74539 -0.71513 -0.71445 -0.71055 -0.67861 -0.67236 -0.66332 -0.64653 -0.63028 -0.62847 -0.60920 -0.60298 -0.58594 -0.58316 -0.57157 -0.55525 -0.54717 -0.54674 -0.54321 -0.53522 -0.53076 -0.52898 -0.52776 -0.52195 -0.51513 -0.50856 -0.49712 -0.49114 -0.48527 -0.48315 -0.48057 -0.47806 -0.47358 -0.47268 -0.46953 -0.46640 -0.46390 -0.46304 -0.45872 -0.45367 -0.44641 -0.43688 -0.43556 -0.42887 -0.42231 -0.40559 -0.40061 -0.39565 -0.39478 -0.39351 -0.38652 -0.37751 -0.36939 -0.36597 -0.34775 -0.31402 -0.30288 -0.29367 -0.28942 -0.28266 -0.15488 -0.14210 -0.12109 -0.11453 -0.10117 -0.09070 -0.08525 -0.07565 -0.07318 -0.07007 -0.06404 -0.04633 -0.04426 -0.04362 -0.02676 -0.01730 -0.01316 -0.01134 -0.00912 -0.00639 -0.00327 0.01316 0.01735 0.02138 0.02214 0.02365 0.02649 0.02962 0.03518 0.03696 0.03818 0.04408 0.04772 0.05016 0.05144 0.05459 0.05991 0.06265 0.06717 0.07262 0.07318 0.07527 0.07928 0.08314 0.08546 0.08910 0.09482 0.09891 0.10192 0.10471 0.10587 0.11480 0.11685 0.11867 0.12517 0.13031 0.13420 0.13569 0.14095 0.15153 0.15964 0.16140 0.16312 0.16965 0.17896 0.18258 0.18549 0.19444 0.19715 0.19726 0.20087 0.20536 0.20707 0.21032 0.21217 0.21644 0.21902 0.22374 0.22819 0.23525 0.24075 0.24191 0.24671 0.25128 0.25751 0.25870 0.26118 0.26783 0.27880 0.28368 0.28423 0.29187 0.29255 0.29840 0.30414 0.31214 0.32036 0.32222 0.32814 0.33357 0.33622 0.33981 0.34444 0.34654 0.35058 0.35124 0.35647 0.35804 0.36510 0.37093 0.37684 0.37993 0.38813 0.39256 0.40090 0.41556 0.42446 0.42660 0.43431 0.43869 0.45240 0.46492 0.47116 0.48249 0.48414 0.48947 0.50126 0.51572 0.52541 0.52867 0.53130 0.55230 0.57348 0.57597 0.58391 0.58833 0.60580 0.61335 0.61897 0.63099 0.64405 0.65601 0.66620 0.70875 0.72818 0.73159 0.73804 0.74704 0.75271 0.77410 0.77802 0.80590 0.81473 0.82039 0.82798 0.83249 0.83710 0.84105 0.84667 0.84811 0.85096 0.87444 0.88022 0.90289 0.90643 0.91474 0.92133 0.92528 0.93027 0.93542 0.95018 0.95596 0.96347 0.97153 0.97377 0.99342 0.99393 0.99623 1.00160 1.02348 1.02788 1.03769 1.06067 1.06283 1.06738 1.07132 1.08007 1.08892 1.09037 1.10125 1.10968 1.11822 1.15717 1.16278 1.16979 1.18206 1.22391 1.22919 1.23960 1.25342 1.28811 1.29387 1.32707 1.37156 1.38406 1.42756 1.45021 1.48302 1.64035 1.65820 1.71791 22.21002 22.29872 22.31342 22.39310 22.39402 22.41881 22.42067 22.42618 22.47225 22.48074 22.48682 22.49222 22.49382 22.49919 22.50867 22.54854 22.56214 22.57534 22.58098 22.61451 22.63671 22.63945 22.70306 31.31464 31.42552 41.45704 41.46433 41.47867 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 57 58 59 O O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.244207 -0.183140 -0.278299 -0.307878 -0.106933 -0.278311 -0.279954 -0.244055 -0.239993 -0.533463 -0.214531 -0.210346 0.146955 0.136149 0.472368 -0.503850 -0.373161 -0.371114 -0.293356 -0.285781 -0.293257 0.360616 -0.323612 -0.197298 -0.703426 -0.709751 -0.703317 -0.393413 0.301177 0.304496 0.270434 0.286168 0.229778 0.270571 0.255033 0.258219 0.317570 0.275838 0.276584 0.313602 0.258512 0.255723 0.260385 0.259250 0.255750 0.261344 0.236061 0.228865 0.246008 0.269252 0.249231 0.241074 0.241513 0.242680 0.271083 0.248821 0.240761 0.270310 0.260261 1.00000 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 27 28 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.244207 -0.183140 -0.278299 -0.307878 -0.106933 0.022866 0.024542 0.026380 0.046176 -0.033113 0.040503 0.047873 0.146955 0.136149 0.472368 -0.186280 -0.059560 0.181308 0.220878 0.233854 0.223837 0.360616 0.141314 0.048710 0.056131 0.045526 0.056576 -0.133152 1.00000 -7.14652878e+00 -2.26950862e+00 -7.49166518e-02 3.34008338e+02 -8.73870901e+00 2.80934849e+02 -5.22936119e-01 9.61993403e+00 1.84074958e+02 -1.0602 -0.0005 0.0002 0.0008 1.2428 9.1961 13.2216 18.3164 26.9864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8993 17.3882 26.9151 30.2709 38.7347 51.8227 83.3921 84.7453 90.3715 101.7586 122.9297 134.3641 140.2616 157.5430 170.1243 196.0932 215.1809 230.1478 233.7037 243.5311 272.9788 276.1773 301.5953 315.3590 324.3329 337.7000 346.5946 348.4766 351.4104 393.5550 413.4929 424.7480 450.1102 466.0961 472.7986 501.6174 509.4971 519.1115 538.3547 578.8472 585.6252 604.7297 615.8431 645.6589 676.8468 684.0148 690.8837 715.2264 725.3233 759.1986 768.7917 771.4520 781.5095 785.3901 802.2121 804.1520 815.5914 830.3397 869.5519 871.7663 877.9218 892.4488 899.1352 901.1419 915.8865 919.5690 932.3223 937.2919 951.4374 975.6917 986.0667 993.8987 997.9795 1001.0977 1005.6558 1010.5567 1018.4908 1025.8910 1035.3304 1053.9565 1070.3044 1077.2755 1082.2244 1092.4514 1093.0543 1096.7001 1118.7733 1121.0961 1126.6925 1137.9079 1146.2685 1146.6134 1153.9096 1168.2768 1189.7554 1190.5436 1204.6176 1220.3995 1226.1929 1229.0099 1238.5993 1262.7998 1269.6569 1272.9626 1279.0915 1282.2843 1287.0570 1300.6975 1315.0806 1316.5941 1323.7690 1326.4031 1347.2871 1348.4371 1370.4784 1386.1392 1391.7051 1407.5061 1413.3300 1414.6011 1420.4289 1440.0685 1457.7232 1461.7146 1473.1166 1478.6934 1479.3040 1480.4141 1482.6173 1483.2960 1492.3407 1492.4788 1499.0886 1499.8382 1502.5558 1579.4597 1593.9888 1609.6649 1616.0348 1681.2093 2958.7603 3005.3155 3005.9561 3006.4833 3014.3377 3014.6947 3038.7900 3044.6180 3045.4384 3057.1892 3062.9869 3074.4464 3090.1750 3092.5930 3094.3474 3096.5145 3096.8830 3097.2755 3101.8258 3104.5333 3112.0370 3113.3897 3118.8697 3120.4291 3123.7470 3154.3096 3169.2230 3178.2498 3191.6181 3200.2031 3215.5381 5.8024 3.4219 4.6287 4.1570 5.7606 2.8847 2.9752 3.9347 2.4985 3.7690 2.8070 1.4800 3.3891 4.7688 4.7399 3.7407 2.5045 4.9489 1.0793 1.6117 4.5093 3.1876 4.4625 1.5012 4.6787 2.0683 3.5999 2.3373 4.9604 3.4904 3.9632 4.1198 3.3916 3.0565 3.9181 2.6492 2.2777 4.2575 3.1376 6.0393 6.7833 5.8957 4.4207 5.0756 3.3329 4.1395 2.5231 4.9656 1.7509 1.5679 4.9075 1.2505 1.8483 4.1660 1.4665 3.6670 1.1682 4.5739 1.6361 1.8727 2.8224 1.4954 2.5660 2.3740 2.1641 1.3991 1.4577 2.4286 2.9730 4.1551 5.0791 1.3812 1.7635 1.9726 1.9163 3.1326 1.9352 1.9846 3.0661 3.6227 1.9990 2.7164 1.3940 1.2384 1.5459 1.1416 3.4974 3.3527 1.6348 1.5816 1.7013 2.4238 2.1550 1.6392 1.2947 1.9294 2.9136 1.3910 1.3160 1.2612 1.6092 1.3293 1.8170 1.1170 1.5486 1.6992 1.0683 3.1294 1.7413 1.1984 1.5323 1.1713 1.2285 1.2300 1.3911 4.2072 1.3539 1.3439 1.1929 1.2055 1.3173 3.0708 1.0661 1.0659 1.0707 1.1067 1.0944 1.0617 1.0442 1.5220 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