Gaussian 09 GINC-KIMIK2027 CBGUSER 000034697 EM64L-G09RevD.01 10-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 359.20676099999974 0 1 AuxInfo=1/0/N:13,14,9,7,11,26,27,6,22,24,23,25,12,8,18,20,19,21,15,10,16,17,5,2,3,4,1/E:(1,2)(6,7)(9,10,11,12)(15,16,17,18)(21,22)(25,26)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,22.3,23.1,27.4/rA:58P4OOOO1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s11;s10;s10;s2s12;s3;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5426.inp" -scrdir="/scratch/" chk=000034697.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034697 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 31 16 16 16 16 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 30.9737634 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 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 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 (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 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 4 5 15 16 17 7 8 28 29 9 30 31 10 32 33 11 34 35 13 14 36 12 37 38 15 39 40 41 42 43 44 45 46 47 48 18 20 19 21 22 49 23 50 24 51 25 52 26 53 27 54 26 55 27 56 57 58 1.62 1.617 1.617 1.5034 1.4205 1.3692 1.3692 1.5313 1.5326 1.0942 1.0944 1.5316 1.0971 1.0968 1.5401 1.0976 1.0977 1.5307 1.097 1.0968 1.5294 1.5308 1.0975 1.5322 1.0948 1.0956 1.5248 1.0959 1.0968 1.095 1.0951 1.0953 1.0938 1.0959 1.0953 1.0944 1.0945 1.395 1.3949 1.3949 1.3949 1.3948 1.0839 1.3948 1.084 1.3948 1.0865 1.395 1.0866 1.3948 1.0861 1.3947 1.0862 1.3949 1.0861 1.3949 1.086 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 7 8 8 28 6 6 6 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 13 13 14 9 9 9 12 12 37 11 11 11 15 15 39 10 10 10 41 41 42 10 10 10 44 44 45 2 2 2 12 12 47 3 3 18 4 4 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 4 5 4 5 5 15 16 17 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 13 14 36 14 36 36 12 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 12 47 48 47 48 48 18 20 20 19 21 21 22 49 49 23 50 50 24 51 51 25 52 52 26 53 53 27 54 54 26 55 55 27 56 56 24 57 57 25 58 58 104.7116 104.7116 115.0187 102.2654 114.3678 114.3678 120.2477 125.0208 125.0203 111.1255 107.842 110.8869 111.0237 108.2991 107.6181 113.44 109.3646 109.4874 109.055 108.4998 106.7759 113.4913 108.904 109.4379 108.8995 109.3566 106.5131 113.4678 109.0669 108.5085 109.4191 109.4195 106.7363 112.5145 109.7989 108.6941 109.6951 107.7297 108.295 111.1482 110.5123 109.0333 108.2795 110.0486 107.757 112.1905 110.0685 108.6327 109.243 108.9584 107.6329 110.5706 110.9665 111.1968 107.8126 108.0099 108.1559 111.8456 110.5594 111.5356 106.4252 108.5563 107.697 110.9365 110.2811 108.3257 109.8392 109.4901 107.8996 120.0106 119.9911 119.9984 120.015 119.9899 119.995 120.0014 122.6593 117.339 120.0051 122.6546 117.3396 119.9946 120.3143 119.691 119.9944 120.316 119.6896 119.9966 120.0391 119.964 120.0006 120.0337 119.9656 120.0015 120.0072 119.9913 119.9992 119.9985 120.0023 120.0075 119.9875 120.0048 120.0056 120.0027 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 14 14 14 36 36 36 8 8 8 13 13 13 36 36 36 9 9 9 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 3 3 20 20 3 3 18 18 4 4 21 21 4 4 19 19 16 16 49 49 17 17 50 50 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 20 20 55 55 21 21 56 56 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 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 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 3 3 3 4 4 4 15 15 15 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 15 15 15 16 16 16 17 17 17 12 47 48 18 20 19 21 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 13 14 36 13 14 36 13 14 36 12 37 38 12 37 38 12 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 15 39 40 15 39 40 15 39 40 2 47 48 2 47 48 2 47 48 22 49 22 49 24 51 24 51 23 50 23 50 25 52 25 52 26 53 26 53 27 54 27 54 26 55 26 55 27 56 27 56 24 57 24 57 25 58 25 58 22 57 22 57 23 58 23 58 -53.6133 53.6057 179.9962 -66.7942 -175.8068 59.9994 66.7931 175.8056 -60.0006 159.9965 38.074 -79.8025 -0.0026 -179.9787 0.0023 -179.9755 -178.9234 59.1008 -57.5722 -57.0261 -179.0018 64.3251 60.5647 -61.411 -178.084 177.049 -61.4739 54.5949 57.023 178.5 -65.4311 -60.9223 60.5548 176.6237 -58.9767 63.269 179.182 63.1712 -174.5831 -58.67 179.12 -58.6342 57.2788 177.532 -59.9908 58.3052 56.0524 178.5297 -63.1744 -59.9689 62.5083 -179.1957 -178.8304 60.9182 -57.3451 59.1196 -61.1318 -179.3951 -57.4983 -177.7496 63.9871 -58.469 -178.0539 61.5139 178.9953 59.4104 -61.0218 61.3185 -58.2664 -178.6986 68.9627 -172.6307 -52.8263 -166.9036 -48.497 71.3074 -49.5799 68.8267 -171.3689 -178.6938 -56.8259 60.7882 -57.1292 64.7386 -177.6473 60.4162 -177.7159 -60.1019 -59.7006 62.4797 -179.2067 177.9615 -59.8582 58.4555 60.6286 -177.1911 -58.8774 -179.9693 0.2399 0.0068 -179.784 179.9711 -0.0625 -0.005 179.9614 -179.9664 -0.2825 0.0114 179.6953 179.9725 -0.008 -0.0053 -179.9858 -0.0018 -179.7868 179.7999 0.0149 -0.012 179.9061 -179.7125 0.2057 -0.0018 179.9253 -179.9684 -0.0412 -0.0001 -179.9825 179.9805 -0.0018 -0.005 -179.8328 179.7802 -0.0477 0.0066 179.9753 -179.9116 0.0571 0.0068 179.8347 -179.9204 -0.0925 -0.0005 -179.9692 179.9818 0.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 348 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 58 58 58 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= 26106 NPrTT= 129945 LenC2= 20792 LenP2D= 61334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.12D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00273 0.00301 0.00325 0.00361 0.00371 0.00392 0.00426 0.00446 0.00596 0.01318 0.01608 0.02144 0.02152 0.02155 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02163 0.02167 0.02170 0.02202 0.02244 0.02255 0.02386 0.02617 0.03029 0.03166 0.03380 0.03433 0.03499 0.03513 0.03540 0.03912 0.04367 0.04730 0.04805 0.04827 0.04846 0.04863 0.04885 0.04927 0.05173 0.05428 0.05461 0.05513 0.05565 0.05568 0.07001 0.08314 0.08355 0.08543 0.08583 0.08628 0.08700 0.11416 0.12204 0.12211 0.12335 0.12417 0.12463 0.12690 0.12851 0.13467 0.14048 0.14799 0.15871 0.15936 0.15992 0.15999 0.15999 0.16000 0.16001 0.16001 0.16003 0.16004 0.16008 0.16020 0.16029 0.16040 0.16075 0.16222 0.16919 0.17018 0.17331 0.20460 0.21826 0.21923 0.21994 0.22001 0.22005 0.22123 0.22264 0.22588 0.22758 0.22956 0.23487 0.23629 0.24867 0.25108 0.25788 0.27591 0.27848 0.29058 0.29177 0.29288 0.29315 0.29472 0.29581 0.29982 0.30770 0.31085 0.33939 0.33945 0.33972 0.34017 0.34035 0.34038 0.34060 0.34101 0.34153 0.34196 0.34207 0.34214 0.34231 0.34247 0.34273 0.34279 0.34352 0.34358 0.34443 0.34549 0.34616 0.35215 0.35241 0.35261 0.35265 0.35266 0.35277 0.35298 0.35375 0.35523 0.35766 0.38612 0.42248 0.42303 0.42402 0.42442 0.42897 0.46065 0.46185 0.46465 0.46488 0.46504 0.46515 0.46705 0.47156 0.47634 0.48245 0.51018 0.53018 0.54854 0.75612 RFO step: Lambda=-3.97559239D-08. 1 2 0.00096082 0.00000059 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 3.24141 3.27800 3.27380 2.99047 2.84459 2.70170 2.70433 2.92400 2.92153 2.09634 2.09516 2.92593 2.09786 2.09727 2.93384 2.09856 2.10023 2.92189 2.09904 2.09732 2.92446 2.92536 2.10163 2.91793 2.09538 2.09226 2.88973 2.09890 2.09249 2.09090 2.09070 2.09285 2.08794 2.09066 2.09337 2.09150 2.08747 2.66968 2.66661 2.66959 2.66631 2.67206 2.06920 2.67180 2.06896 2.66794 2.06741 2.66830 2.06730 2.67135 2.07004 2.67122 2.07002 2.67440 2.07038 2.67388 2.07009 2.06958 2.06926 1.84886 1.86082 1.94918 1.61448 2.07338 2.07841 2.10354 2.14753 2.14961 1.96648 1.89976 1.91539 1.92036 1.89710 1.86187 1.99453 1.90313 1.89900 1.90474 1.90155 1.85588 2.00262 1.89422 1.91194 1.89385 1.90074 1.85472 1.98794 1.90771 1.90089 1.90835 1.89832 1.85600 1.92902 1.95918 1.87359 1.92783 1.88679 1.88465 1.96393 1.91803 1.91100 1.90561 1.90323 1.85903 1.98395 1.91981 1.92099 1.87220 1.90081 1.86153 1.94270 1.94468 1.93021 1.88479 1.87979 1.87903 1.95361 1.93677 1.92907 1.87996 1.88204 1.87963 1.86464 1.90857 1.86649 1.94841 1.95913 1.91366 2.15313 2.00355 2.12554 2.15259 2.00294 2.12675 2.06551 2.10752 2.11014 2.06500 2.10798 2.11019 2.07659 2.08181 2.12474 2.07543 2.08214 2.12558 2.11001 2.07725 2.09590 2.10978 2.07730 2.09608 2.10061 2.08388 2.09870 2.10091 2.08383 2.09844 2.08801 2.09782 2.09734 2.08842 2.09759 2.09717 -0.87979 0.82399 3.12165 -1.36381 3.03321 0.84461 1.40240 -3.00552 -0.82085 2.60658 0.49527 -1.57558 -0.50589 2.68210 0.49077 -2.69590 -3.05836 1.08827 -0.92903 -0.92330 -3.05986 1.20602 1.10834 -1.02822 -3.04552 -3.01522 -0.89390 1.12416 1.14454 -3.01733 -0.99926 -0.88835 1.23297 -3.03215 -1.07994 1.06016 3.08116 1.05574 -3.08735 -1.06635 3.07532 -1.06777 0.95323 3.03152 -1.09083 0.97754 0.91000 3.07084 -1.14398 -1.10185 1.05899 3.12735 -3.02478 1.13091 -0.90529 1.11866 -1.00884 -3.04504 -0.90126 -3.02876 1.21823 -0.99301 -3.09801 1.09591 3.11139 1.00639 -1.08288 1.05285 -1.05215 -3.14142 1.07190 -3.11043 -1.02631 -3.04979 -0.94893 1.13519 -0.98994 1.11093 -3.08814 -3.08197 -0.98241 1.06377 -0.94745 1.15212 -3.08489 1.07730 -3.10632 -1.06014 -1.13372 0.95203 3.10882 3.02325 -1.17419 0.98260 1.01482 3.10057 -1.02583 -3.10591 0.02839 -0.01388 3.12043 3.10141 -0.03002 0.00540 -3.12603 3.10590 -0.02979 0.01250 -3.12319 -3.10043 0.03216 -0.00318 3.12942 0.01085 -3.13945 -3.12345 0.00944 -0.01173 3.13789 3.12395 -0.00961 0.00631 -3.13685 3.13749 -0.00568 -0.00713 3.13732 -3.13949 0.00496 0.00044 3.13650 -3.13235 0.00371 0.00182 -3.13642 3.13529 -0.00294 -0.00919 3.13793 3.13399 -0.00207 0.00781 -3.13714 -3.13666 0.00158 -0.00003 0.00002 0.00000 0.00008 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00047 -0.00047 -0.00044 -0.00043 -0.00044 -0.00041 -0.00022 -0.00019 -0.00019 -0.00018 -0.00016 -0.00015 -0.00020 -0.00017 -0.00016 0.00018 0.00019 0.00018 0.00014 0.00016 0.00014 0.00020 0.00021 0.00020 0.00021 0.00018 0.00018 0.00021 0.00018 0.00018 0.00015 0.00012 0.00012 -0.00029 -0.00026 -0.00028 -0.00033 -0.00030 -0.00032 -0.00029 -0.00026 -0.00028 -0.00042 -0.00039 -0.00042 -0.00047 -0.00044 -0.00048 -0.00038 -0.00036 -0.00039 0.00011 0.00004 0.00004 -0.00003 -0.00009 -0.00006 -0.00002 0.00001 -0.00020 -0.00032 -0.00005 -0.00017 0.00021 0.00016 0.00006 0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00000 0.00001 0.00011 0.00013 -0.00001 -0.00002 -0.00004 -0.00006 -0.00002 0.00001 0.00002 0.00006 0.00000 -0.00006 -0.00002 -0.00007 0.00004 0.00004 0.00003 0.00002 0.00002 0.00008 0.00003 0.00009 -0.00003 -0.00003 -0.00006 -0.00006 3.24138 3.27810 3.27378 2.99055 2.84458 2.70168 2.70431 2.92399 2.92154 2.09634 2.09517 2.92589 2.09786 2.09727 2.93385 2.09855 2.10024 2.92191 2.09904 2.09732 2.92447 2.92536 2.10164 2.91790 2.09537 2.09225 2.88970 2.09891 2.09250 2.09089 2.09070 2.09284 2.08794 2.09065 2.09337 2.09151 2.08748 2.66970 2.66660 2.66960 2.66630 2.67203 2.06921 2.67179 2.06896 2.66795 2.06741 2.66832 2.06729 2.67136 2.07004 2.67123 2.07002 2.67438 2.07038 2.67387 2.07009 2.06959 2.06926 1.84910 1.86086 1.94908 1.61445 2.07328 2.07842 2.10363 2.14741 2.14957 1.96652 1.89975 1.91538 1.92033 1.89712 1.86186 1.99448 1.90314 1.89902 1.90475 1.90155 1.85588 2.00261 1.89423 1.91195 1.89385 1.90076 1.85468 1.98793 1.90771 1.90091 1.90833 1.89833 1.85602 1.92901 1.95922 1.87363 1.92781 1.88676 1.88464 1.96393 1.91800 1.91097 1.90560 1.90327 1.85906 1.98400 1.91984 1.92102 1.87219 1.90075 1.86149 1.94267 1.94469 1.93021 1.88479 1.87981 1.87904 1.95361 1.93675 1.92909 1.87995 1.88205 1.87963 1.86469 1.90855 1.86649 1.94844 1.95909 1.91364 2.15306 2.00362 2.12554 2.15246 2.00305 2.12677 2.06554 2.10747 2.11016 2.06501 2.10794 2.11022 2.07657 2.08181 2.12476 2.07540 2.08214 2.12560 2.10997 2.07728 2.09590 2.10975 2.07733 2.09607 2.10062 2.08388 2.09868 2.10091 2.08385 2.09842 2.08803 2.09781 2.09733 2.08843 2.09759 2.09716 -0.87911 0.82472 3.12235 -1.36300 3.03396 0.84542 1.40215 -3.00553 -0.82101 2.60677 0.49541 -1.57541 -0.50622 2.68184 0.49181 -2.69501 -3.05818 1.08845 -0.92886 -0.92314 -3.05969 1.20618 1.10847 -1.02807 -3.04539 -3.01504 -0.89372 1.12432 1.14473 -3.01714 -0.99910 -0.88815 1.23317 -3.03197 -1.07985 1.06020 3.08122 1.05582 -3.08731 -1.06630 3.07541 -1.06773 0.95329 3.03106 -1.09130 0.97711 0.90953 3.07036 -1.14442 -1.10229 1.05855 3.12695 -3.02500 1.13071 -0.90548 1.11847 -1.00900 -3.04519 -0.90146 -3.02893 1.21807 -0.99283 -3.09782 1.09609 3.11153 1.00654 -1.08274 1.05304 -1.05195 -3.14122 1.07211 -3.11025 -1.02613 -3.04958 -0.94875 1.13537 -0.98979 1.11104 -3.08803 -3.08226 -0.98267 1.06349 -0.94778 1.15182 -3.08521 1.07702 -3.10658 -1.06042 -1.13414 0.95164 3.10840 3.02277 -1.17463 0.98213 1.01443 3.10021 -1.02621 -3.10580 0.02843 -0.01384 3.12040 3.10132 -0.03008 0.00539 -3.12602 3.10569 -0.03011 0.01245 -3.12336 -3.10022 0.03233 -0.00311 3.12943 0.01082 -3.13946 -3.12341 0.00949 -0.01174 3.13790 3.12406 -0.00949 0.00630 -3.13688 3.13745 -0.00574 -0.00715 3.13733 -3.13947 0.00501 0.00044 3.13645 -3.13237 0.00364 0.00186 -3.13638 3.13532 -0.00292 -0.00917 3.13801 3.13402 -0.00198 0.00778 -3.13716 -3.13673 0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000008 0.003812 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.945583e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 1 2 3 4 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 2 3 4 5 15 16 17 7 8 28 29 9 30 31 10 32 33 11 34 35 13 14 36 12 37 38 15 39 40 41 42 43 44 45 46 47 48 18 20 19 21 22 49 23 50 24 51 25 52 26 53 27 54 26 55 27 56 57 58 1.7153 1.7346 1.7324 1.5825 1.5053 1.4297 1.4311 1.5473 1.546 1.1093 1.1087 1.5483 1.1101 1.1098 1.5525 1.1105 1.1114 1.5462 1.1108 1.1099 1.5476 1.548 1.1121 1.5441 1.1088 1.1072 1.5292 1.1107 1.1073 1.1065 1.1064 1.1075 1.1049 1.1063 1.1078 1.1068 1.1046 1.4127 1.4111 1.4127 1.411 1.414 1.095 1.4139 1.0948 1.4118 1.094 1.412 1.094 1.4136 1.0954 1.4135 1.0954 1.4152 1.0956 1.415 1.0954 1.0952 1.095 -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 2 2 2 3 3 4 1 1 1 7 7 7 8 8 28 6 6 6 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 13 13 14 9 9 9 12 12 37 11 11 11 15 15 39 10 10 10 41 41 42 10 10 10 44 44 45 2 2 2 12 12 47 3 3 18 4 4 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 3 4 5 4 5 5 15 16 17 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 13 14 36 14 36 36 12 37 38 37 38 38 15 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 12 47 48 47 48 48 18 20 20 19 21 21 22 49 49 23 50 50 24 51 51 25 52 52 26 53 53 27 54 54 26 55 55 27 56 56 24 57 57 25 58 58 105.9321 106.6174 111.6796 92.5031 118.7962 119.084 120.5238 123.0444 123.1633 112.6711 108.8484 109.7439 110.0283 108.6959 106.6772 114.278 109.0413 108.8045 109.1336 108.9505 106.3341 114.7418 108.5307 109.5461 108.5097 108.9043 106.2674 113.9006 109.304 108.9132 109.3403 108.7655 106.3412 110.5246 112.2526 107.3489 110.4566 108.1053 107.9826 112.5247 109.8948 109.4924 109.1832 109.0469 106.5148 113.6718 109.9973 110.0649 107.2694 108.9081 106.6578 111.3084 111.4218 110.5931 107.9905 107.7039 107.6605 111.9336 110.9686 110.5276 107.7139 107.8329 107.6949 106.836 109.3529 106.9423 111.6358 112.2498 109.6444 123.3655 114.7949 121.7845 123.3342 114.7601 121.8537 118.345 120.7518 120.9019 118.3161 120.7783 120.9048 118.98 119.2789 121.7385 118.9133 119.298 121.7867 120.8945 119.0176 120.0861 120.8815 119.0206 120.0963 120.356 119.3973 120.2466 120.373 119.3949 120.2319 119.6344 120.196 120.1688 119.6574 120.1831 120.1593 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 8 8 8 28 28 28 29 29 29 7 7 7 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 14 14 14 36 36 36 8 8 8 13 13 13 36 36 36 9 9 9 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 3 3 20 20 3 3 18 18 4 4 21 21 4 4 19 19 16 16 49 49 17 17 50 50 16 16 51 51 17 17 52 52 18 18 53 53 19 19 54 54 20 20 55 55 21 21 56 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 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 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 3 3 3 4 4 4 15 15 15 16 16 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 15 15 15 16 16 16 17 17 17 12 47 48 18 20 19 21 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 13 14 36 13 14 36 13 14 36 12 37 38 12 37 38 12 37 38 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 15 39 40 15 39 40 15 39 40 2 47 48 2 47 48 2 47 48 22 49 22 49 24 51 24 51 23 50 23 50 25 52 25 52 26 53 26 53 27 54 27 54 26 55 26 55 27 56 27 56 24 57 24 57 25 58 25 58 22 57 22 57 23 58 23 -50.4083 47.2111 178.8576 -78.1408 173.79 48.3927 80.3518 -172.2037 -47.0314 149.3459 28.3771 -90.2741 -28.9856 153.6728 28.119 -154.4638 -175.231 62.3532 -53.2297 -52.9014 -175.3171 69.0999 63.5031 -58.9127 -174.4956 -172.7596 -51.2169 64.4098 65.5772 -172.8801 -57.2534 -50.8989 70.6437 -173.7295 -61.8759 60.7427 176.5374 60.4895 -176.8919 -61.0972 176.2028 -61.1786 54.616 173.6932 -62.4998 56.009 52.139 175.9461 -65.5452 -63.1316 60.6755 179.1842 -173.3071 64.7963 -51.8694 64.0943 -57.8024 -174.4681 -51.6385 -173.5352 69.7992 -56.8951 -177.5027 62.7912 178.2693 57.6616 -62.0444 60.3237 -60.284 -179.99 61.4151 -178.2144 -58.8034 -174.7399 -54.3694 65.0416 -56.7191 63.6514 -176.9376 -176.5839 -56.2878 60.9497 -54.2846 66.0114 -176.7511 61.7249 -177.979 -60.7415 -64.9573 54.5474 178.1225 173.2192 -67.2761 56.2991 58.1446 177.6494 -58.7755 -177.9558 1.6268 -0.795 178.7875 177.6977 -1.7202 0.3096 -179.1082 177.9548 -1.707 0.7162 -178.9456 -177.6416 1.8427 -0.182 179.3023 0.6216 -179.8774 -178.9603 0.5407 -0.6724 179.7879 178.989 -0.5508 0.3618 -179.7284 179.7648 -0.3255 -0.4086 179.7549 -179.8796 0.284 0.0251 179.7084 -179.4706 0.2127 0.1043 -179.7035 179.6392 -0.1687 -0.5264 179.7902 179.5646 -0.1188 0.4474 -179.7447 -179.7175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 359.20676099999974 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0.62716 0.37359 0.78243 0.34413 0.01409 -0.35002 0.11595 -0.46302 -0.07714 0.19277 -0.34926 0.23361 0.34194 -0.01571 -0.37546 0.31646 0.22812 -0.02177 0.13314 -0.80049 0.30445 -1.08321 -1.07210 1.58742 -0.11862 -1.15678 1.14809 0.10490 -1.20741 -0.98613 0.10097 0.05301 -0.30714 0.03512 -0.45870 -0.70687 2.62173 0.13589 0.32073 0.13722 -0.37898 -0.62864 0.10094 -0.92256 0.98869 -1.59912 0.32487 0.30442 0.28889 -0.38578 0.02227 -0.02382 -0.03084 -0.10144 -0.04123 -0.06682 0.03079 0.00553 0.03281 0.14893 0.03643 0.00227 -0.00860 -0.00100 0.00307 -0.01639 0.00250 -0.00095 0.00610 -0.01034 -0.01017 0.00014 -0.00346 -0.00039 0.00041 -0.03174 -0.02546 0.01549 0.01786 0.01818 -0.00205 -0.00759 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 57 H 1S 2S 58 H 1S 2S 1 -1.4165 2.9484 -2.5947 4.1752 -158.1646 -172.0451 -169.2102 14.6638 -7.5031 7.2357 8.3087 -5.5718 -2.7369 14.6638 -7.5031 7.2357 189.3799 -5.5569 -12.0023 -6.6894 33.3209 -28.7661 23.3926 0.7681 -20.2031 18.6559 -16665.5551 -3219.8433 -997.0054 510.9856 -213.8019 115.6589 77.6877 -81.8742 42.2894 -3394.6520 -3028.6074 -686.3760 134.3195 34.3085 96.7390 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.20676099999974 AuxInfo=1/0/N:13,14,9,7,11,26,27,6,22,24,23,25,12,8,18,20,19,21,15,10,16,17,5,2,3,4,1/E:(1,2)(6,7)(9,10,11,12)(15,16,17,18)(21,22)(25,26)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,22.3,23.1,27.4/rA:58P4OOOO1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s11;s10;s10;s2s12;s3;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576758 0.0714344 0.0650381 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= 313 314 315 316 316 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 129945 LenC2= 20510 LenP2D= 60150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 9.67D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 311 311 311 311 311 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1496.61089968292 -1496.47539635625 0.135503326666 -1497.02468986716 -0.549293510903 -1495.62919007941 1.395499787747 -1497.33997390938 -1.710783829971 -1497.41157760800 -0.071603698616 -1497.42221706092 -0.010639452923 -1497.42297953749 -0.000762476569 -1497.42306671142 -0.000087173928 -1497.42307193951 -0.000005228095 -1497.42319325679 -0.000121317279 -1497.42320135519 -0.000008098396 -1497.42319873403 0.000002621154 -1497.42320181417 -0.000003080140 -1497.42320190543 -0.000000091253 -1497.42320190740 -0.000000001972 -1497.42320190760 -0.000000000204 -1497.42320190759 0.000000000013 -1497.42320191 18 1.492624316982e+03 -8.902262897857e+03 3.213185620565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. -5.57312863e-01 1.16000053e+00 -1.02085093e+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 15 8 8 8 8 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 0.002211225 -0.001534167 0.011138842 -0.015471441 0.031817141 0.030634401 0.003219189 -0.023577323 -0.054954457 0.011353621 -0.020533850 -0.055081043 0.011421822 -0.025071271 0.072748852 -0.003357358 0.004420791 0.008256855 0.004094511 -0.002153004 -0.001808267 -0.000602682 -0.006346631 -0.003305271 -0.002290379 -0.002362561 0.001380498 -0.002626910 0.007351083 -0.002209426 0.001747719 0.007916515 -0.002874426 0.001027308 -0.007927939 0.012536620 0.001860334 -0.001253322 0.004044996 -0.000832387 -0.005866331 -0.007032096 -0.005067625 0.026755698 -0.032038598 -0.021976087 -0.003135072 0.011145402 0.018347351 0.013304822 0.009469781 -0.004707474 0.006542820 0.014492710 -0.001341444 0.008709913 0.014584659 0.008697236 -0.005285249 -0.015642679 -0.002989191 -0.010180533 -0.015452187 -0.003155782 0.001596427 0.004490531 0.001590864 0.003710736 0.004510353 -0.004258266 -0.003282030 -0.003656873 0.004871275 0.000401294 -0.003759584 -0.015088350 -0.002706414 0.004015084 0.013011737 0.008098874 0.003590153 -0.002033011 0.001597557 -0.008177757 0.005298976 -0.006022190 -0.001387822 0.000835786 -0.002544623 0.008014747 -0.005930186 0.005304754 0.001395728 0.001922267 -0.002206544 0.007921560 -0.005422438 0.006313797 0.000736015 -0.001091883 0.004044415 -0.007710714 0.004811366 0.005824155 0.003618695 0.006133136 -0.006573637 -0.000895589 -0.004394881 -0.006274415 -0.003290153 0.001863785 -0.004325618 0.004839711 0.000603546 0.002264641 -0.007169324 0.004255281 0.005792723 0.002655430 -0.000196367 -0.002791271 0.007631628 -0.004162289 -0.004349188 -0.003528747 -0.004405697 0.005835318 0.000823299 0.005458331 0.002394548 -0.004015867 -0.005369014 -0.003612909 -0.003762528 -0.002676377 0.006782339 0.001242088 -0.004168117 -0.006213630 -0.006277620 0.007631699 0.002666303 -0.004736111 0.007045294 0.002360351 0.002983105 -0.006679716 -0.002955864 0.003200874 0.004691174 -0.000987249 -0.004161519 -0.002908002 -0.003951162 -0.003945392 -0.001162381 0.002214289 0.005539842 -0.000510923 0.002567725 0.005381262 -0.002446459 -0.003362450 -0.004456019 0.003950052 -0.000772161 -0.004656657 -0.006077556 -0.001597424 0.001650918 0.005445791 0.003167005 0.001312087 0.072748852 0.011479848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1497.47138268966 -1497.47138726615 -0.000004576485 -1497.47131091407 0.000076352077 -1497.47130736079 0.000003553282 -1497.47131314126 -0.000005780468 -1497.47131861194 -0.000005470682 -1497.47131939309 -0.000000781152 -1497.47131939814 -0.000000005047 -1497.47131939861 -0.000000000475 -1497.47131939871 -0.000000000094 -1497.47131939876 -0.000000000050 -1497.47131940 11 1.490337732484e+03 -8.756228383359e+03 3.142051566410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 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 V V V V V V V V V V V V V V V -76.538484 -18.818534 -18.818138 -18.807249 -18.765979 -9.981796 -9.980782 -9.965772 -9.918647 -9.917357 -9.917143 -9.917129 -9.915783 -9.915751 -9.914164 -9.912954 -9.912792 -9.911396 -9.904591 -9.896488 -9.888586 -9.888297 -9.884706 -9.881941 -9.881001 -9.877148 -9.877047 -6.506419 -4.723378 -4.722579 -4.721943 -1.007872 -0.966282 -0.948916 -0.900965 -0.785841 -0.781774 -0.735848 -0.725271 -0.699841 -0.691948 -0.687950 -0.686390 -0.677088 -0.654486 -0.615259 -0.607803 -0.601420 -0.567561 -0.560664 -0.559068 -0.549724 -0.536207 -0.523605 -0.502041 -0.493749 -0.491414 -0.490343 -0.455925 -0.454424 -0.432566 -0.426736 -0.420915 -0.414378 -0.409422 -0.403332 -0.401659 -0.398328 -0.392794 -0.387579 -0.385311 -0.384192 -0.381581 -0.378139 -0.373052 -0.364567 -0.351419 -0.346498 -0.340213 -0.336617 -0.330822 -0.329102 -0.325929 -0.324079 -0.320252 -0.317538 -0.308848 -0.307263 -0.303291 -0.301683 -0.298603 -0.294870 -0.292261 -0.279147 -0.273966 -0.269987 -0.267201 -0.263442 -0.261006 -0.256441 -0.252793 -0.236576 -0.235205 -0.219826 -0.214281 -0.079622 -0.049546 -0.047338 -0.040974 -0.039029 -0.002384 0.005450 0.049914 0.068575 0.074363 0.081563 0.085685 0.090650 0.092430 0.094165 0.099719 0.101594 0.103713 0.109366 0.116421 0.118711 0.125923 0.128085 0.133193 0.135030 0.136154 0.136559 0.139671 0.146308 0.150223 0.151243 0.155071 0.156749 0.158251 0.162622 0.163657 0.169475 0.170573 0.175158 0.178003 0.184959 0.187301 0.193460 0.196451 0.202648 0.203953 0.208701 0.210776 0.217857 0.218166 0.224113 0.227170 0.232576 0.236256 0.247925 0.249989 0.256031 0.258429 0.261432 0.267087 0.268461 0.270043 0.272638 0.274437 0.288002 0.292201 0.300632 0.304159 0.310491 0.313043 0.318440 0.321315 0.326404 0.328410 0.331576 0.333602 0.337046 0.339595 0.349693 0.351384 0.352927 0.357409 0.357525 0.360991 0.369035 0.373795 0.374421 0.376785 0.381662 0.388568 0.392493 0.398556 0.398910 0.404986 0.409089 0.409999 0.420969 0.422016 0.423021 0.424418 0.426815 0.431667 0.436778 0.447545 0.453993 0.460400 0.468478 0.473509 0.475485 0.479861 0.483464 0.486857 0.500060 0.504771 0.511327 0.527214 0.531374 0.535727 0.541260 0.552492 0.569205 0.572635 0.592104 0.599370 0.606979 0.610182 0.621614 0.625225 0.641918 0.648554 0.648952 0.658682 0.676270 0.685387 0.693465 0.701063 0.705919 0.718005 0.764424 0.784788 0.791884 0.805986 0.816030 0.831974 0.859987 0.870068 0.871112 0.891228 0.897258 0.904759 0.907448 0.916001 0.926719 0.934424 0.941160 0.955900 0.961741 0.965997 0.975008 0.986272 0.989081 0.999550 1.013348 1.018514 1.037566 1.046441 1.050753 1.052740 1.059043 1.071198 1.077827 1.097766 1.102549 1.110568 1.119748 1.122923 1.130251 1.138841 1.149663 1.160441 1.174352 1.176331 1.187413 1.198862 1.212354 1.224170 1.244875 1.250398 1.257772 1.269348 1.289716 1.305359 1.320590 1.343641 1.375913 1.402140 1.462576 1.474406 1.493853 1.501616 1.565592 1.588717 1.686266 1.783394 4.632143 4.732407 4.772390 6.251685 22.257543 22.270890 22.471103 22.514192 22.516215 22.517790 22.547795 22.548831 22.564407 22.600373 22.619889 22.620183 22.640990 22.644048 22.659666 22.661414 22.674704 22.683985 22.693482 22.701802 22.760078 22.761188 41.455951 41.482808 41.510156 41.561110 166.613975 106.133572 29.116147 29.116086 29.117185 29.118238 15.957736 15.957866 15.959125 15.956199 15.955899 15.956316 15.954843 15.954117 15.956850 15.954388 15.956166 15.954477 15.956263 15.957053 15.959890 15.958143 15.958025 15.958210 15.957967 15.957715 15.956995 15.957330 15.611122 14.676448 14.677856 14.675786 2.488358 2.654986 2.678114 2.837065 1.562016 1.563009 1.355086 1.383788 1.593391 1.635325 1.618124 1.621289 1.788181 1.489699 1.821331 1.337430 1.692609 1.528979 1.488259 1.524660 1.675547 1.436615 1.560190 1.253119 1.503500 1.341208 1.457115 1.307049 1.376182 1.445552 1.253461 1.490461 1.019321 1.344411 1.363144 1.417977 1.403740 1.142990 1.219577 1.203346 1.211245 1.451365 1.411779 1.506574 1.139088 1.153294 1.599414 1.164397 1.573910 1.022005 1.433106 1.640668 1.559049 1.307074 1.497809 1.310225 1.265358 1.667726 1.595869 1.400653 1.626115 1.329759 1.210888 1.356575 1.475854 1.136629 1.736345 2.135603 1.460978 2.197423 1.150832 1.145649 1.524741 1.600649 3.443247 1.408536 1.408569 1.642454 1.607512 2.747981 2.744440 2.309276 1.850174 1.086936 1.216932 1.461915 1.330741 1.546453 1.526649 1.423256 1.210321 1.357083 1.328301 1.143801 1.128116 1.111683 1.170022 1.163536 1.175639 1.256010 1.100267 1.184783 1.387194 1.257611 1.881773 1.515592 1.233257 1.136080 1.280743 1.405564 1.334354 1.251381 1.651386 1.394303 1.232502 1.251873 1.193401 1.107305 1.209003 1.197796 1.160287 1.229228 1.116813 1.106971 1.310405 1.455649 1.380592 1.304630 1.444036 1.463979 1.332000 1.441907 1.415606 1.358554 1.451107 1.400310 1.458920 1.454670 1.381832 1.611053 1.393106 1.326487 1.494835 1.627485 1.513465 1.478787 1.380792 1.528595 1.546334 1.463529 1.435156 1.667907 1.744305 1.792989 1.788951 1.722290 1.647794 1.566476 1.581319 1.635037 1.417833 1.582375 1.673755 1.547011 1.701924 1.909491 2.138398 1.818102 1.943679 2.002322 2.109670 1.860972 2.019334 2.083477 2.285453 2.121692 1.800418 1.870680 1.755696 2.138293 1.919514 1.994734 2.105644 1.875045 2.213140 2.148615 2.155745 2.248140 2.041947 2.271001 2.159235 2.286947 2.297970 2.089376 2.107021 1.905175 2.202168 2.298086 2.683277 3.305557 2.795459 2.048683 1.784324 2.112166 2.346551 2.089259 2.258515 2.130377 2.103167 2.910239 2.764472 2.292151 2.404079 2.312191 2.738288 2.503559 2.707085 2.703815 3.016996 2.925561 2.829211 2.860213 2.927505 2.892589 2.911918 2.967127 2.903477 2.887777 2.948490 2.973209 3.096290 2.943414 3.058702 3.031639 2.972479 2.983119 2.916164 2.968515 2.968284 2.864716 2.963968 2.726589 2.739641 2.740085 2.781404 2.701198 2.790769 2.655620 2.673347 2.755492 2.652498 2.606157 2.876541 2.710530 2.693708 2.643634 2.681324 2.932753 2.707616 2.777906 2.660842 2.722714 2.822722 2.798768 2.703074 2.758787 2.773032 2.787636 2.805624 2.868502 2.900552 2.884419 2.878228 2.876894 4.938376 4.957790 5.288348 5.490298 11.448848 11.533275 11.449816 25.464295 57.408149 57.407162 57.414409 57.407503 57.406357 57.411320 57.406217 57.406628 57.410485 57.405756 57.393059 57.393225 57.399306 57.398479 57.395530 57.394032 57.390317 57.381002 57.377821 57.370974 57.381486 57.381692 105.848906 105.847681 105.842457 105.841070 431.492649 1.490337732484D+03 PT17552.500S 2017-05-10T01:37:12.000+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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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|57 H 1S|2S|58 H 1S|2S 0.74216 1.22743 0.95275 1.02692 1.03130 0.13822 1.83067 1.83108 1.83288 0.16465 0.16499 0.16451 0.58193 0.57879 0.59719 0.36888 0.29072 0.17354 1.13219 0.85954 0.91705 0.96412 1.27664 1.08207 1.13382 0.47487 0.29463 0.35644 1.13206 0.85964 0.91196 0.93987 1.04560 1.23882 1.24603 0.27210 0.44439 0.44800 1.13205 0.85964 0.91158 0.94277 1.04160 1.24805 1.24086 0.25537 0.46140 0.44516 1.13257 0.85907 0.95909 0.99908 1.19449 1.15103 1.03515 0.43794 0.42918 0.34360 1.17424 0.81419 0.72404 0.61407 0.88164 0.90496 0.89648 0.07755 0.15235 0.15848 1.17427 0.81418 0.72329 0.61839 0.88035 0.89699 0.89518 0.09322 0.14655 0.16813 1.17429 0.81416 0.72493 0.61922 0.87937 0.89703 0.89131 0.09140 0.14024 0.16268 1.17426 0.81418 0.72296 0.62291 0.87750 0.88390 0.91229 0.07658 0.14677 0.17735 1.17431 0.81414 0.72572 0.53008 0.87500 0.89104 0.85698 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0.02980 0.23102 0.07092 1.17440 0.81419 0.75440 0.53052 0.92384 0.77784 0.90602 0.14140 0.24154 -0.01890 1.17441 0.81420 0.75460 0.52774 0.92559 0.77740 0.90441 0.15693 0.23780 -0.02558 0.51526 0.28926 0.51488 0.26921 0.51316 0.29133 0.51443 0.28966 0.51385 0.29714 0.51276 0.30460 0.51362 0.30075 0.51412 0.28992 0.51731 0.28947 0.51523 0.28370 0.51163 0.26526 0.50957 0.29082 0.51076 0.26793 0.51156 0.27669 0.51134 0.27850 0.51004 0.28354 0.51315 0.26477 0.51128 0.28040 0.50984 0.28556 0.51240 0.26052 0.51533 0.25118 0.50601 0.20021 0.50606 0.20058 0.51117 0.23166 0.51112 0.23209 0.51497 0.25283 0.51499 0.25307 0.51500 0.25298 0.51541 0.25284 0.51491 0.25412 0.51530 0.25311 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 P O O O O 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 1.335382 -0.478882 -0.538332 -0.537008 -0.588928 -0.393075 -0.399001 -0.367755 -0.387535 -0.020831 -0.356726 -0.385963 -0.716163 -0.720126 -0.278821 0.377235 0.370932 -0.336901 -0.334778 -0.385442 -0.375550 -0.208828 -0.203712 -0.193096 -0.193165 -0.245259 -0.247486 0.195476 0.215912 0.195505 0.195905 0.189009 0.182647 0.185621 0.195967 0.193222 0.201066 0.223107 0.199615 0.221317 0.211755 0.210166 0.206418 0.222079 0.208317 0.204594 0.227080 0.233484 0.293775 0.293354 0.257170 0.256789 0.232205 0.231937 0.232025 0.231752 0.230961 0.231587 0.00000 -4.27541481e-01 8.64751496e-01 -9.74502401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0867 2.1980 -2.4769 3.4853 -153.5365 -173.6248 -167.2530 10.8334 -5.7273 -4.0858 11.2682 -8.8200 -2.4482 10.8334 -5.7273 -4.0858 215.8392 -28.4594 -46.4803 -12.1331 9.7935 -18.5639 29.1134 -21.7704 -15.2978 -3.6906 -17270.7503 -3055.9346 -1239.7992 453.5002 -130.5908 95.4006 204.8379 -231.4394 190.1917 -3660.1666 -3154.0122 -692.8755 35.1471 -53.5235 99.0987 0 -1497.4713194 4.497E-9 1.529E-5 8.377667,-6.5574867,-1.8201802,8.0543875,-4.25808,-3.0377145 C01 [X(C22H31O4P1)] -0.4275415 0.8647515 -0.9745024 @ -0.000028617 0.000085123 -0.000080006 0.000045647 -0.000032423 0.000019584 0.000003831 -0.000066401 0.000013713 0.000023302 -0.000005892 0.000007730 -0.000003278 -0.000028263 0.000073308 0.000003013 0.000003281 0.000006894 0.000013027 0.000004671 -0.000002187 -0.000003263 0.000003863 0.000003941 -0.000015746 0.000006407 0.000005576 0.000014604 0.000009852 -0.000001236 0.000021081 -0.000005540 -0.000001291 -0.000008247 -0.000021516 -0.000001713 -0.000004960 0.000003143 -0.000000827 -0.000003559 0.000004658 0.000003126 -0.000021506 0.000019211 0.000007343 -0.000004042 0.000023620 -0.000036770 -0.000027964 0.000001192 -0.000038133 -0.000021935 -0.000012532 0.000013540 0.000011763 -0.000006274 -0.000001476 0.000002499 0.000005969 0.000000102 -0.000003869 -0.000004703 -0.000000095 0.000021128 0.000002525 0.000013868 -0.000010782 -0.000009354 0.000011123 -0.000006877 -0.000004511 0.000012503 0.000005480 -0.000007555 0.000006802 -0.000002329 0.000008353 -0.000021379 -0.000003461 -0.000006551 -0.000010504 0.000000193 0.000004060 0.000004027 0.000003065 0.000000879 -0.000000258 0.000003202 0.000001744 0.000002146 0.000002700 0.000003144 0.000002808 -0.000004055 0.000008094 -0.000001819 0.000001419 0.000005625 0.000004043 0.000002468 -0.000000415 0.000002001 0.000002278 -0.000001084 -0.000000227 -0.000004009 0.000001015 -0.000002661 0.000000640 0.000004321 -0.000000479 -0.000004171 0.000002662 -0.000000920 0.000007449 0.000004978 0.000000750 0.000005389 0.000000540 -0.000000474 0.000003055 0.000005385 -0.000000432 -0.000001408 0.000004636 0.000002835 0.000000658 0.000005073 -0.000000003 -0.000004597 -0.000000536 0.000002990 -0.000001194 0.000006789 0.000001928 -0.000001008 0.000006357 -0.000000400 0.000001873 -0.000007034 -0.000003021 0.000000150 -0.000004350 0.000000346 0.000003557 0.000001582 -0.000007255 -0.000003336 -0.000002155 0.000000070 -0.000001159 0.000000286 0.000000020 -0.000002462 -0.000004421 0.000000044 -0.000004405 0.000001128 -0.000003050 0.000003071 -0.000007095 -0.000004118 -0.000003896 0.000003938 0.000001915 0.000001048 -0.000003058 0.000000155 -0.000002577 -0.000003192 -0.000000722 0.000001119 -0.000009251 -0.000003776 359.20676099999974 AuxInfo=1/0/N:13,14,9,7,11,26,27,6,22,24,23,25,12,8,18,20,19,21,15,10,16,17,5,2,3,4,1/E:(1,2)(6,7)(9,10,11,12)(15,16,17,18)(21,22)(25,26)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,22.3,23.1,27.4/rA:58P4OOOO1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s11;s10;s10;s2s12;s3;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000034697 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C22H31O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.20676099999974 0 1 AuxInfo=1/0/N:13,14,9,7,11,26,27,6,22,24,23,25,12,8,18,20,19,21,15,10,16,17,5,2,3,4,1/E:(1,2)(6,7)(9,10,11,12)(15,16,17,18)(21,22)(25,26)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,22.3,23.1,27.4/rA:58P4OOOO1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s11;s10;s10;s2s12;s3;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2766.inp" -scrdir="/scratch/" chk=000034697-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034697 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 31 16 16 16 16 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 30.9737634 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 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 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 (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| 0.000493 0.000088 0.075023 0.022499 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.202643e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2626.3677467248 340 784 340 105 105 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 58 58 58 1.00e+00 60 F C22H31O4P 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 0 359.20676099999974 AuxInfo=1/0/N:13,14,9,7,11,26,27,6,22,24,23,25,12,8,18,20,19,21,15,10,16,17,5,2,3,4,1/E:(1,2)(6,7)(9,10,11,12)(15,16,17,18)(21,22)(25,26)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,21.3,22.3,23.1,27.4/rA:58P4OOOO1CCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s11;s10;s10;s2s12;s3;s4;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3576758 0.0714344 0.0650381 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= 26106 NPrTT= 129945 LenC2= 20510 LenP2D= 60150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 9.67D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1496.68849072501 -1496.35401015743 0.334480567585 -1496.81491573983 -0.460905582400 -1496.04573330240 0.769182437427 -1497.44329059381 -1.397557291407 -1497.43793309657 0.005357497236 -1497.44767954223 -0.009746445665 -1497.47105260425 -0.023373062014 -1497.47114293381 -0.000090329565 -1497.47115754349 -0.000014609677 -1497.47127028179 -0.000112738298 -1497.47127418258 -0.000003900792 -1497.47127227476 0.000001907818 -1497.47127857096 -0.000006296198 -1497.47127939484 -0.000000823880 -1497.47127940824 -0.000000013398 -1497.47127940840 -0.000000000160 -1497.47127940847 -0.000000000069 -1497.47127940855 -0.000000000084 -1497.47127941 19 1.490337703231e+03 -8.756228317171e+03 3.142051587807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 939524096 MDV= 939286563 LenX= 939286563 LenY= 939170522 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523172 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= 660000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 4.84D+02 7.06D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 1.15D+02 1.93D+00. 174 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 5.12D-01 6.98D-02. 174 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 3.35D-04 1.37D-03. 95 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 4.04D-08 1.29D-05. 9 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 2.94D-12 9.94D-08. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 1.46D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 803 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.055 -40.075 212.057 5.909 22.574 234.880 542.804 -66.301 347.860 22.354 70.610 511.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10865.900S 2017-05-10T02:22:46.000+02:00 -76.53849 -18.81854 -18.81813 -18.80727 -18.76598 -9.98183 -9.98078 -9.96578 -9.91865 -9.91736 -9.91714 -9.91713 -9.91578 -9.91575 -9.91417 -9.91297 -9.91278 -9.91139 -9.90459 -9.89648 -9.88859 -9.88829 -9.88470 -9.88193 -9.88098 -9.87714 -9.87704 -6.50643 -4.72339 -4.72259 -4.72195 -1.00787 -0.96628 -0.94892 -0.90097 -0.78584 -0.78177 -0.73584 -0.72526 -0.69984 -0.69195 -0.68796 -0.68639 -0.67709 -0.65448 -0.61526 -0.60780 -0.60142 -0.56756 -0.56067 -0.55907 -0.54973 -0.53620 -0.52361 -0.50204 -0.49375 -0.49141 -0.49034 -0.45593 -0.45442 -0.43257 -0.42674 -0.42092 -0.41438 -0.40942 -0.40333 -0.40166 -0.39833 -0.39278 -0.38759 -0.38531 -0.38419 -0.38159 -0.37814 -0.37305 -0.36456 -0.35141 -0.34650 -0.34021 -0.33662 -0.33081 -0.32910 -0.32593 -0.32408 -0.32025 -0.31754 -0.30885 -0.30726 -0.30329 -0.30168 -0.29860 -0.29487 -0.29226 -0.27914 -0.27396 -0.26999 -0.26720 -0.26344 -0.26101 -0.25644 -0.25280 -0.23658 -0.23520 -0.21983 -0.21429 -0.07963 -0.04957 -0.04734 -0.04099 -0.03903 -0.00239 0.00545 0.04990 0.06857 0.07436 0.08156 0.08569 0.09064 0.09243 0.09417 0.09972 0.10159 0.10371 0.10936 0.11641 0.11871 0.12591 0.12809 0.13319 0.13504 0.13616 0.13656 0.13967 0.14630 0.15023 0.15124 0.15507 0.15675 0.15826 0.16263 0.16366 0.16947 0.17057 0.17516 0.17800 0.18496 0.18730 0.19345 0.19645 0.20265 0.20396 0.20870 0.21077 0.21787 0.21816 0.22410 0.22715 0.23258 0.23625 0.24793 0.24999 0.25602 0.25843 0.26143 0.26712 0.26847 0.27005 0.27264 0.27443 0.28800 0.29221 0.30061 0.30415 0.31049 0.31303 0.31844 0.32132 0.32637 0.32835 0.33155 0.33359 0.33704 0.33957 0.34968 0.35137 0.35290 0.35740 0.35754 0.36100 0.36905 0.37379 0.37447 0.37678 0.38165 0.38859 0.39250 0.39856 0.39889 0.40498 0.40907 0.40999 0.42096 0.42203 0.42300 0.42442 0.42682 0.43167 0.43673 0.44752 0.45397 0.46039 0.46845 0.47353 0.47547 0.47986 0.48344 0.48686 0.50005 0.50477 0.51132 0.52722 0.53139 0.53574 0.54123 0.55246 0.56921 0.57261 0.59206 0.59935 0.60695 0.61017 0.62160 0.62520 0.64183 0.64851 0.64895 0.65864 0.67630 0.68539 0.69346 0.70106 0.70591 0.71804 0.76442 0.78477 0.79190 0.80600 0.81605 0.83197 0.85999 0.87009 0.87111 0.89123 0.89726 0.90476 0.90746 0.91601 0.92672 0.93445 0.94117 0.95591 0.96176 0.96603 0.97501 0.98627 0.98908 0.99952 1.01335 1.01853 1.03757 1.04645 1.05076 1.05274 1.05903 1.07119 1.07783 1.09777 1.10255 1.11061 1.11973 1.12292 1.13025 1.13885 1.14966 1.16045 1.17435 1.17633 1.18739 1.19886 1.21234 1.22417 1.24487 1.25041 1.25777 1.26935 1.28972 1.30535 1.32059 1.34362 1.37591 1.40213 1.46257 1.47440 1.49385 1.50161 1.56561 1.58870 1.68621 1.78337 4.63211 4.73241 4.77240 6.25169 22.25754 22.27088 22.47110 22.51419 22.51621 22.51779 22.54780 22.54883 22.56441 22.60038 22.61988 22.62018 22.64099 22.64405 22.65967 22.66141 22.67471 22.68398 22.69348 22.70182 22.76008 22.76118 41.45594 41.48280 41.51016 41.56110 166.61397 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 P O O O O 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 1.335597 -0.478833 -0.538166 -0.536955 -0.588931 -0.392771 -0.398695 -0.367807 -0.387937 -0.020963 -0.356669 -0.385995 -0.715938 -0.720061 -0.279091 0.376301 0.370774 -0.336790 -0.334819 -0.385124 -0.375494 -0.208718 -0.203617 -0.193056 -0.193105 -0.245368 -0.247557 0.195390 0.215801 0.195416 0.195818 0.189003 0.182638 0.185709 0.196048 0.193233 0.201079 0.223143 0.199632 0.221318 0.211711 0.210132 0.206360 0.222057 0.208311 0.204574 0.227175 0.233532 0.293894 0.293418 0.257193 0.256749 0.232169 0.231889 0.232028 0.231740 0.231005 0.231624 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 27 P O O O O C C C C C C C C C C C C C C C C C C C C C C 1.335597 -0.478833 -0.538166 -0.536955 -0.588931 0.018420 -0.007461 0.003835 -0.006179 0.172270 0.067553 0.034955 -0.087736 -0.085119 0.181616 0.376301 0.370774 -0.042896 -0.041401 -0.127931 -0.118745 0.023450 0.028272 0.038972 0.038635 -0.014363 -0.015933 0.00000 4.58442296e-01 1.05794316e+00 7.41339447e-01 3.72055020e+02 -4.00749862e+01 2.12057448e+02 5.90862556e+00 2.25740774e+01 2.34880198e+02 -8.1599 0.0008 0.0015 0.0019 2.7226 4.4806 6.6038 13.0311 16.6559 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.9872 12.8109 16.4885 21.4705 25.0069 28.5135 40.1473 42.7872 49.4289 61.0575 79.8309 82.7741 111.8798 123.1555 123.8229 142.4381 153.8757 167.9931 185.2796 204.0729 213.9447 216.2563 234.6654 238.1264 242.9803 256.5008 273.6107 289.5276 296.9734 358.9994 369.2300 381.2336 409.1754 409.9283 419.2369 431.1623 443.5261 478.8984 479.8900 492.4394 509.3942 514.2037 552.8315 603.7630 607.9360 626.4836 683.0010 690.9483 692.1398 695.1543 726.9166 744.7328 760.7792 762.3335 783.9791 810.6064 830.0587 835.5543 836.7589 837.2405 845.7812 879.4748 883.2860 914.1803 915.0258 916.4331 931.8264 937.2639 949.1509 965.0209 970.5197 971.5280 985.4024 985.6712 990.5415 990.8659 1019.0562 1021.6713 1022.5060 1027.6166 1052.8991 1056.9441 1074.7731 1079.5391 1081.8839 1089.5790 1100.5456 1133.8454 1140.9295 1155.0272 1165.5544 1170.1458 1172.9070 1176.3650 1178.0754 1187.3694 1193.8143 1198.8258 1224.5700 1241.9404 1266.6421 1268.6920 1289.4454 1292.6177 1297.7852 1311.6772 1314.1584 1316.0605 1332.0874 1339.4585 1344.2060 1356.6567 1360.9409 1366.9231 1377.1368 1380.9293 1381.7068 1392.8141 1441.1095 1442.3244 1444.4717 1455.1700 1460.3068 1463.9802 1470.0702 1470.3135 1471.0599 1472.9347 1475.3250 1477.5964 1479.6830 1481.6942 1490.8129 1592.5663 1595.6193 1603.0296 1604.3204 2944.4680 2950.4970 2952.0079 2957.1531 2964.1892 2965.1438 2968.7961 2969.3553 2975.7258 2992.8051 2998.4869 3001.4124 3007.9918 3026.2567 3037.6254 3052.0698 3055.9089 3062.4422 3065.0633 3072.4338 3072.6351 3130.9868 3133.2556 3140.9309 3142.9202 3153.8883 3156.0715 3164.2745 3165.9820 3173.7972 3175.9837 4.2653 5.4871 3.8612 4.0059 4.8144 3.2795 4.1246 3.9164 4.4535 5.1037 2.8520 2.4923 2.5517 2.8047 2.7511 6.3341 3.0795 5.6730 3.5426 1.0753 3.1877 4.1718 7.4084 2.0339 1.3627 2.6286 5.2639 3.9641 3.8310 3.0329 5.0206 4.2823 2.9520 2.9463 2.0306 2.7533 11.1682 3.9799 3.6484 3.2429 2.5321 4.6285 7.6000 6.6156 6.6373 6.2918 8.0452 2.5078 2.3978 3.4838 1.2051 1.2626 1.4957 1.5059 1.5017 2.5537 8.5635 1.8792 1.2488 1.2631 3.7653 2.8491 2.0266 1.2475 1.3528 1.3660 2.2783 1.7647 1.4112 1.7112 1.3651 1.3627 6.2638 6.3045 1.3047 1.3064 2.4479 2.1679 2.1272 1.4321 3.0440 7.7019 1.9755 1.5395 1.6400 2.0799 2.1935 1.9876 2.0604 2.6765 1.2609 1.1516 1.5557 1.5040 1.7300 1.1865 1.6186 1.4844 1.3474 1.2928 1.2793 1.2335 1.1911 1.0976 1.1295 1.2390 1.3189 1.3181 1.4252 1.4952 1.4642 1.5075 1.3131 1.5216 1.2219 8.8246 8.9476 1.2153 2.2615 2.2680 1.0814 1.0706 1.0766 1.0821 1.1573 1.7216 1.0605 1.7066 1.2892 1.1030 1.0644 1.0901 1.0496 6.1795 6.2544 6.5733 6.5065 1.0646 1.0587 1.0756 1.0620 1.0435 1.0519 1.0380 1.0595 1.0636 1.0971 1.0587 1.0956 1.1016 1.0972 1.1043 1.1032 1.0994 1.0993 1.0990 1.1026 1.1046 1.0852 1.0852 1.0894 1.0894 1.0938 1.0938 1.0971 1.0971 1.1001 1.1002 0.0000 0.0005 0.0006 0.0011 0.0018 0.0016 0.0039 0.0042 0.0064 0.0112 0.0107 0.0101 0.0188 0.0251 0.0249 0.0757 0.0430 0.0943 0.0717 0.0264 0.0860 0.1150 0.2404 0.0679 0.0474 0.1019 0.2322 0.1958 0.1991 0.2303 0.4033 0.3667 0.2912 0.2917 0.2103 0.3016 1.2944 0.5378 0.4950 0.4633 0.3871 0.7210 1.3685 1.4209 1.4453 1.4549 2.2112 0.7054 0.6768 0.9919 0.3752 0.4126 0.5100 0.5156 0.5438 0.9887 3.4763 0.7730 0.5152 0.5217 1.5869 1.2984 0.9316 0.6143 0.6673 0.6759 1.1656 0.9134 0.7490 0.9389 0.7576 0.7578 3.5836 3.6088 0.7543 0.7557 1.4977 1.3333 1.3104 0.8910 1.9882 5.0694 1.3445 1.0571 1.1310 1.4548 1.5653 1.5056 1.5802 2.1038 1.0093 0.9290 1.2609 1.2263 1.4146 0.9856 1.3591 1.2569 1.1904 1.1748 1.2093 1.1698 1.1668 1.0805 1.1208 1.2559 1.3420 1.3451 1.4900 1.5806 1.5587 1.6348 1.4329 1.6751 1.3653 9.9149 10.0644 1.3891 2.7672 2.7799 1.3294 1.3356 1.3526 1.3664 1.4736 2.1928 1.3521 2.1814 1.6532 1.4189 1.3730 1.4101 1.3745 9.2342 9.3820 9.9522 9.8669 5.4382 5.4300 5.5225 5.4715 5.4018 5.4490 5.3904 5.5039 5.5489 5.7897 5.6082 5.8148 5.8725 5.9202 6.0036 6.0545 6.0489 6.0743 6.0832 6.1325 6.1442 6.2680 6.2767 6.3321 6.3403 6.4104 6.4193 6.4719 6.4791 6.5291 6.5388 0.0336 0.3649 0.2015 0.0416 0.3886 0.3501 0.2320 0.1536 0.3140 1.3969 0.1040 0.1815 0.2771 1.4499 0.4307 6.0510 0.6195 0.0908 1.1956 0.0729 0.8962 1.7227 12.3181 0.1380 0.8059 3.5104 4.7675 11.1652 10.3550 1.1287 19.3574 9.1987 0.6852 0.7520 0.9947 2.0884 103.9080 3.2614 4.9906 28.7548 1.4291 9.6016 6.9431 1.0781 20.6011 10.1069 126.4998 5.6374 10.2230 104.7402 10.1646 16.4693 17.0521 197.2783 14.7030 4.6308 641.7722 8.7572 0.2442 1.0170 37.1030 110.1721 44.0346 2.2089 5.8516 25.7714 13.7521 13.3070 5.5804 18.9573 0.1484 0.0378 1.8150 1.0368 1.2697 2.7193 29.2198 56.0119 0.0522 9.9687 9.1554 103.6610 3.7504 7.4166 6.1220 2.7359 0.4854 3.4508 0.4205 469.4166 1.4628 58.8126 3.2501 4.6887 5.2682 49.0927 5.7898 2.9982 2.6513 3.5178 3.0241 4.3045 0.2784 1.8891 1.7819 0.7631 1.8524 0.1470 2.9226 1.6550 1.7577 0.7093 4.0932 5.5736 22.0568 4.2028 0.7307 17.1127 12.3773 11.3125 5.1882 0.1086 3.7120 1.0251 59.0957 200.1132 9.1547 4.9872 5.4212 15.7838 10.5802 12.2850 20.8848 98.8588 15.7427 54.6492 11.7879 8.3523 21.9286 29.0867 17.5866 11.5754 105.9598 30.3837 11.9566 49.0869 11.5409 28.7858 41.7863 1.0757 0.6046 112.3562 64.1093 3.6975 81.4409 72.9629 96.2299 5.7434 0.3568 0.2893 14.4348 15.2520 10.5554 9.7515 16.1242 19.1585 10.6746 11.1631 15 8 8 8 8 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 -0.02 0.01 -0.02 -0.02 0.01 -0.05 0.01 0.02 -0.05 0.01 0.02 0.01 -0.05 0.00 -0.01 0.01 -0.03 0.03 0.02 -0.10 -0.04 0.01 -0.07 0.07 0.02 -0.06 -0.09 0.01 0.01 0.16 0.01 -0.03 -0.05 0.02 -0.01 -0.08 0.01 -0.04 0.22 0.00 0.12 0.12 0.00 0.02 -0.06 0.01 0.03 -0.07 0.00 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