Gaussian 09 GINC-KIMIK2069 CBGUSER 000149069 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2002999999998 0 1 AuxInfo=1/0/N:22,24,19,17,15,14,12,10,8,6,7,9,11,20,23,16,13,21,18,5,4,3,1,2/CRV:14.3,15.3,16.3,18.3,20.1,21.1/rA:56OOOO1O1CCCCCCCCCCC3CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s11;s12;s14;s13;s15;s2s3s16;s17;s16;s2s4s20;s19;s1s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s20;s22;s22;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13349.inp" -scrdir="/scratch/" chk=000149069.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 000149069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 22 22 22 23 24 24 24 13 23 18 21 18 53 21 23 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 16 39 15 40 41 17 42 43 18 20 19 44 45 46 22 47 48 21 49 50 51 52 24 54 55 56 1.423 1.3669 1.4319 1.3645 1.4202 0.9722 1.2189 1.2235 1.5316 1.5322 1.0974 1.0974 1.5319 1.0974 1.0973 1.5307 1.0967 1.0968 1.5337 1.0969 1.0967 1.5321 1.0968 1.0968 1.5327 1.0972 1.0974 1.532 1.0975 1.0975 1.4932 1.0988 1.53 1.0969 1.0968 1.5324 1.0969 1.0968 1.4812 1.3307 1.5305 1.0975 1.0976 1.0952 1.5201 1.0964 1.0964 1.4633 1.0763 1.0946 1.0944 1.0946 1.4986 1.0929 1.0938 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 18 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 1 1 1 11 11 16 12 12 12 15 15 40 14 14 14 17 17 42 13 13 18 15 15 15 19 19 44 2 2 2 3 3 16 17 17 17 22 22 47 16 16 21 2 2 4 19 19 19 50 50 51 1 1 5 23 23 23 54 54 55 1 2 3 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 23 21 53 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 16 39 16 39 39 15 40 41 40 41 41 17 42 43 42 43 43 18 20 20 19 44 45 44 45 45 3 16 46 16 46 46 22 47 48 47 48 48 21 49 49 4 20 20 50 51 52 51 52 52 5 24 24 54 55 56 55 56 56 115.7429 109.479 107.1835 115.685 108.6754 108.3209 108.6085 108.8283 106.328 115.7424 108.4762 108.491 108.8099 108.5986 106.3232 113.193 109.0969 108.9948 109.4493 109.0993 106.8074 113.2405 108.8315 108.693 109.2566 109.7947 106.8188 113.419 109.2082 109.2815 108.9505 108.9966 106.7703 111.9946 109.5081 107.4818 110.0287 110.2149 107.4786 115.8183 108.444 108.7006 108.5175 108.644 106.3102 109.3483 108.8119 110.3408 111.5953 106.9344 109.8018 113.3605 108.9693 108.9977 109.157 109.37 106.775 113.2607 109.1038 109.4489 109.0131 109.0211 106.7883 122.1037 126.7295 111.1615 115.7078 108.7534 108.459 108.8083 108.4041 106.3088 111.434 103.648 108.1873 112.6347 109.2719 111.4963 113.5237 109.2004 109.2248 109.0645 108.779 106.8321 106.6072 128.2925 125.1003 125.8209 109.1032 125.0758 110.9092 110.3467 110.8737 108.1534 108.2912 108.168 126.1128 109.8316 124.0556 109.7973 109.3841 109.7823 108.6003 110.6533 108.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 13 13 21 21 21 18 18 53 53 53 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 1 1 11 11 39 39 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 13 13 13 20 20 20 13 13 18 18 15 15 15 44 44 44 45 45 45 17 17 17 47 47 47 48 48 48 16 16 49 49 1 1 1 5 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 13 13 13 23 23 18 18 18 21 21 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 24 24 24 24 24 24 11 16 39 5 24 3 16 46 4 20 2 16 46 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 1 16 39 1 16 39 1 16 39 15 40 41 15 40 41 15 40 41 18 20 18 20 18 20 17 42 43 17 42 43 17 42 43 19 44 45 19 44 45 19 44 45 2 3 46 2 3 46 21 49 21 49 22 47 48 22 47 48 22 47 48 50 51 52 50 51 52 50 51 52 2 4 2 4 54 55 56 54 55 56 149.4116 -88.4672 32.062 0.0 179.9761 121.2466 -0.1383 -118.6078 -179.8004 0.3048 87.9798 -156.0225 -31.5242 177.8359 -59.5811 55.519 55.4018 177.9848 -66.915 -59.7189 62.8641 177.9642 176.4112 -61.4695 54.8129 -61.1193 61.0 177.2824 54.2356 176.3549 -67.3627 179.2928 57.5789 -58.4053 56.8866 -64.8273 179.1884 -58.4474 179.8386 63.8544 -179.7978 -58.0843 58.3764 58.2799 179.9934 -63.5459 -58.2582 63.4552 179.916 -178.2065 -55.8647 60.6003 -56.7312 65.6106 -177.9243 60.1073 -177.5509 -61.0859 178.978 56.7512 -58.4269 57.1207 -65.106 179.7158 -59.0373 178.7359 63.5578 -61.2951 178.27 58.1786 176.6603 56.2254 -63.8659 58.3075 -62.1274 177.7812 -177.6324 -55.8665 60.3082 -55.4447 66.3213 -177.504 59.7426 -178.4914 -62.3167 -63.1364 117.78 57.6123 -121.4712 176.0027 -3.0809 -179.691 58.6975 -57.8201 58.648 -62.9636 -179.4811 -57.8392 -179.4508 64.0317 -176.4769 60.7483 -54.4641 -54.8144 -177.5893 67.1984 61.4132 -61.3616 -176.574 -179.3068 60.1176 -63.1498 -0.0945 -120.6701 116.0626 179.4384 -0.4985 0.2709 -179.666 177.4629 -60.6118 55.8867 -59.7912 62.134 178.6325 55.4209 177.3462 -66.1553 -60.2684 179.9036 60.0802 177.7308 57.9027 -61.9206 61.5564 -58.2716 -178.095 -0.36 179.7443 179.5795 -0.3163 60.8539 179.9335 -61.0063 -119.1694 -0.0898 118.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 14323 LenP2D= 43478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.38D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00143 0.00317 0.00323 0.00337 0.00340 0.00342 0.00345 0.00354 0.00362 0.00365 0.00374 0.00459 0.00496 0.00526 0.01157 0.01350 0.01397 0.01747 0.02117 0.02181 0.03439 0.03443 0.03445 0.03446 0.03448 0.03449 0.03470 0.03528 0.03540 0.03576 0.03939 0.04259 0.04363 0.04785 0.04799 0.04799 0.04802 0.04803 0.04804 0.04806 0.04811 0.04819 0.04866 0.04876 0.05151 0.05543 0.05623 0.05686 0.06051 0.07283 0.07568 0.07879 0.08298 0.08405 0.08415 0.08439 0.08440 0.08452 0.08452 0.08456 0.08458 0.08462 0.08469 0.08612 0.09541 0.12182 0.12215 0.12270 0.12275 0.12285 0.12291 0.12293 0.12296 0.12298 0.12299 0.12310 0.13529 0.15639 0.15937 0.16000 0.16005 0.16006 0.16070 0.16098 0.16587 0.17770 0.18531 0.20135 0.21768 0.21881 0.21907 0.21910 0.21910 0.21911 0.21918 0.21922 0.21968 0.22104 0.22620 0.23091 0.23959 0.24337 0.25020 0.25199 0.25714 0.27995 0.29109 0.29196 0.29218 0.29228 0.29239 0.29248 0.29276 0.29340 0.29371 0.29427 0.29563 0.30470 0.32119 0.32835 0.33435 0.33759 0.33923 0.33953 0.33962 0.33965 0.33967 0.33971 0.33974 0.33988 0.33992 0.34029 0.34032 0.34032 0.34033 0.34038 0.34040 0.34043 0.34050 0.34067 0.34076 0.34081 0.34095 0.34120 0.34259 0.34279 0.34291 0.34312 0.34427 0.34448 0.34640 0.35379 0.36570 0.37936 0.41043 0.43029 0.51462 0.52959 0.58475 0.93024 0.95355 RFO step: Lambda=-2.82646475D-08. 1 2 0.00057540 0.00000068 0.00000066 0.00000007 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 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 D146 D147 2.85201 2.65310 2.81756 2.72350 2.71504 1.87475 2.34123 2.36615 2.91992 2.92026 2.09746 2.09793 2.91971 2.09826 2.09784 2.92022 2.09816 2.09795 2.91652 2.09787 2.09152 2.92043 2.09814 2.09789 2.90059 2.09734 2.09193 2.92029 2.09802 2.09825 2.85649 2.09045 2.92065 2.09822 2.09800 2.92036 2.09814 2.09837 2.88161 2.56783 2.92146 2.09814 2.09833 2.09585 2.91801 2.09639 2.09623 2.81729 2.05874 2.09104 2.08942 2.09096 2.85569 2.08217 2.07817 2.08847 2.02474 1.89173 1.90590 1.97695 1.90616 1.90794 1.90777 1.90649 1.85453 1.97360 1.90703 1.90535 1.91046 1.90801 1.85569 1.97793 1.90771 1.90689 1.90609 1.90686 1.85430 1.96397 1.90645 1.91324 1.91292 1.90236 1.86213 1.97819 1.90721 1.90683 1.90640 1.90707 1.85404 1.97571 1.90982 1.91826 1.88497 1.89924 1.87281 1.97843 1.90670 1.90737 1.90687 1.90639 1.85396 1.85430 1.89801 1.86687 1.99473 1.94482 1.89995 1.97872 1.90695 1.90689 1.90650 1.90685 1.85378 1.97882 1.90670 1.90714 1.90679 1.90641 1.85381 2.15662 2.22468 1.90189 1.97860 1.90815 1.90811 1.90554 1.90562 1.85366 1.94001 1.83286 1.83380 1.91858 1.95322 1.98024 1.97224 1.90493 1.90491 1.91170 1.91202 1.85429 1.92938 2.21795 2.13550 2.13224 1.86854 2.28225 1.93688 1.94726 1.93656 1.88133 1.87767 1.88134 2.14815 1.92543 2.20947 1.93553 1.91541 1.90496 1.92967 1.87558 1.90187 2.70129 -1.42711 0.62215 -0.04546 3.07975 2.04999 -0.02391 -2.11722 -3.13226 0.02602 1.05745 3.07914 -0.98697 -3.12052 -0.98811 1.03460 1.03204 -3.11873 -1.09602 -0.99025 1.14216 -3.11831 -3.12422 -0.99397 1.02832 -0.99449 1.13576 -3.12514 1.02789 -3.12505 -1.10276 -3.11379 1.04075 -0.99381 1.03891 -1.08974 -3.12430 -0.98722 -3.11586 1.13276 -3.12663 -0.99617 1.02551 1.02540 -3.12732 -1.10565 -0.99597 1.13449 -3.12702 -3.11342 -1.01017 1.04218 -0.98844 1.11481 -3.11604 1.04360 -3.13633 -1.08399 -3.13119 1.02113 -1.00046 1.02108 -1.10978 -3.13137 -1.00027 -3.13114 1.13046 -1.11877 3.07144 0.90854 3.04711 0.95413 -1.20877 1.01944 -1.07354 3.04675 -3.13219 -1.00142 1.01982 -1.00141 1.12935 -3.13259 1.01972 -3.13270 -1.11145 -1.49475 1.64502 0.57359 -2.56983 2.76034 -0.38308 -3.13571 1.01643 -1.00485 1.01645 -1.11459 -3.13587 -1.00452 -3.13556 1.12634 -3.13697 1.01588 -1.00658 -1.00599 -3.13632 1.12441 1.01494 -1.11539 -3.13784 -3.13044 1.06449 -1.13738 0.01268 -2.07557 2.00574 -3.13685 -0.02391 0.00313 3.11607 -3.13818 -1.00661 1.01303 -1.00640 1.12517 -3.13837 1.01322 -3.13839 -1.11875 -1.04417 3.14064 1.04246 3.11125 1.01287 -1.08531 1.08381 -1.01457 -3.11274 -0.01842 -3.14137 -3.13296 0.02728 0.71815 2.85520 -1.34487 -2.44054 -0.30349 1.77963 -0.00001 0.00000 -0.00004 0.00007 0.00002 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00004 0.00002 0.00003 0.00005 0.00002 0.00004 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00018 -0.00022 -0.00012 -0.00014 -0.00017 -0.00008 -0.00019 -0.00022 -0.00013 -0.00014 -0.00012 -0.00012 -0.00011 -0.00008 -0.00008 -0.00012 -0.00010 -0.00010 -0.00027 -0.00042 -0.00026 -0.00040 -0.00039 -0.00053 -0.00001 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00008 -0.00008 -0.00006 -0.00007 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 0.00002 -0.00004 0.00022 0.00014 0.00008 0.00034 0.00010 0.00007 -0.00002 -0.00005 -0.00008 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00010 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00011 0.00000 -0.00008 0.00003 0.00280 0.00256 0.00280 0.00297 0.00273 0.00297 2.85190 2.65314 2.81722 2.72390 2.71516 1.87474 2.34113 2.36608 2.91991 2.92025 2.09746 2.09793 2.91971 2.09826 2.09784 2.92021 2.09815 2.09795 2.91652 2.09787 2.09151 2.92042 2.09814 2.09789 2.90062 2.09732 2.09193 2.92029 2.09801 2.09825 2.85649 2.09046 2.92064 2.09822 2.09800 2.92035 2.09814 2.09836 2.88157 2.56783 2.92144 2.09814 2.09833 2.09585 2.91800 2.09638 2.09623 2.81723 2.05873 2.09104 2.08942 2.09096 2.85571 2.08219 2.07817 2.08844 2.02484 1.89170 1.90588 1.97699 1.90616 1.90794 1.90774 1.90649 1.85452 1.97360 1.90703 1.90535 1.91047 1.90799 1.85567 1.97791 1.90770 1.90691 1.90609 1.90686 1.85430 1.96398 1.90644 1.91323 1.91292 1.90236 1.86212 1.97819 1.90721 1.90682 1.90642 1.90705 1.85404 1.97568 1.90978 1.91826 1.88499 1.89925 1.87283 1.97846 1.90671 1.90735 1.90687 1.90637 1.85395 1.85431 1.89805 1.86695 1.99471 1.94474 1.89994 1.97872 1.90696 1.90688 1.90651 1.90684 1.85377 1.97881 1.90672 1.90713 1.90680 1.90641 1.85381 2.15659 2.22469 1.90190 1.97863 1.90814 1.90811 1.90553 1.90562 1.85365 1.94009 1.83295 1.83392 1.91843 1.95311 1.98023 1.97225 1.90494 1.90492 1.91169 1.91201 1.85429 1.92938 2.21787 2.13558 2.13216 1.86846 2.28241 1.93688 1.94725 1.93657 1.88133 1.87767 1.88133 2.14819 1.92536 2.20951 1.93541 1.91542 1.90506 1.92954 1.87559 1.90201 2.70122 -1.42719 0.62212 -0.04540 3.07997 2.04971 -0.02412 -2.11752 -3.13216 0.02622 1.05812 3.07987 -0.98644 -3.12048 -0.98804 1.03466 1.03210 -3.11865 -1.09595 -0.99018 1.14226 -3.11823 -3.12414 -0.99390 1.02840 -0.99441 1.13583 -3.12506 1.02794 -3.12501 -1.10271 -3.11387 1.04067 -0.99388 1.03880 -1.08984 -3.12439 -0.98730 -3.11595 1.13269 -3.12661 -0.99612 1.02556 1.02545 -3.12725 -1.10557 -0.99593 1.13456 -3.12695 -3.11337 -1.01014 1.04221 -0.98840 1.11483 -3.11600 1.04364 -3.13631 -1.08396 -3.13114 1.02115 -1.00042 1.02111 -1.10978 -3.13136 -1.00025 -3.13114 1.13047 -1.11895 3.07122 0.90842 3.04698 0.95396 -1.20884 1.01925 -1.07376 3.04662 -3.13233 -1.00154 1.01971 -1.00152 1.12927 -3.13267 1.01960 -3.13279 -1.11155 -1.49502 1.64460 0.57333 -2.57023 2.75995 -0.38361 -3.13573 1.01641 -1.00488 1.01642 -1.11463 -3.13592 -1.00455 -3.13560 1.12629 -3.13706 1.01580 -1.00664 -1.00605 -3.13638 1.12437 1.01488 -1.11545 -3.13788 -3.13042 1.06445 -1.13716 0.01283 -2.07549 2.00609 -3.13675 -0.02384 0.00311 3.11602 -3.13826 -1.00669 1.01295 -1.00649 1.12508 -3.13846 1.01312 -3.13850 -1.11885 -1.04420 3.14061 1.04245 3.11121 1.01284 -1.08533 1.08379 -1.01458 -3.11275 -0.01853 -3.14137 -3.13304 0.02731 0.72095 2.85777 -1.34206 -2.43758 -0.30076 1.78260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000007 0.004466 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.969748e-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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 22 22 22 23 24 24 24 13 23 18 21 18 53 21 23 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 16 39 15 40 41 17 42 43 18 20 19 44 45 46 22 47 48 21 49 50 51 52 24 54 55 56 1.5092 1.404 1.491 1.4412 1.4367 0.9921 1.2389 1.2521 1.5452 1.5453 1.1099 1.1102 1.545 1.1104 1.1101 1.5453 1.1103 1.1102 1.5434 1.1101 1.1068 1.5454 1.1103 1.1102 1.5349 1.1099 1.107 1.5454 1.1102 1.1103 1.5116 1.1062 1.5455 1.1103 1.1102 1.5454 1.1103 1.1104 1.5249 1.3588 1.546 1.1103 1.1104 1.1091 1.5441 1.1094 1.1093 1.4908 1.0894 1.1065 1.1057 1.1065 1.5112 1.1018 1.0997 1.1052 -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 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 13 18 18 7 7 7 8 8 25 6 6 6 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 13 13 35 10 10 10 14 14 37 1 1 1 11 11 16 12 12 12 15 15 40 14 14 14 17 17 42 13 13 18 15 15 15 19 19 44 2 2 2 3 3 16 17 17 17 22 22 47 16 16 21 2 2 4 19 19 19 50 50 51 1 1 5 23 23 23 54 54 55 1 2 3 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 23 21 53 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 14 37 38 37 38 38 11 16 39 16 39 39 15 40 41 40 41 41 17 42 43 42 43 43 18 20 20 19 44 45 44 45 45 3 16 46 16 46 46 22 47 48 47 48 48 21 49 49 4 20 20 50 51 52 51 52 52 5 24 24 54 55 56 55 56 56 116.0093 108.3881 109.2001 113.2712 109.2152 109.317 109.307 109.2336 106.2568 113.0787 109.2645 109.1684 109.4611 109.3207 106.323 113.3269 109.3037 109.2568 109.2108 109.2548 106.2434 112.5269 109.2316 109.6205 109.6022 108.9973 106.692 113.3418 109.2749 109.2534 109.2285 109.267 106.2288 113.1998 109.4244 109.9082 108.0009 108.8182 107.304 113.3557 109.246 109.2841 109.2556 109.2279 106.2239 106.2434 108.7482 106.9635 114.2898 111.43 108.8589 113.3725 109.2602 109.2566 109.2342 109.2545 106.2135 113.3783 109.2461 109.2709 109.2512 109.2292 106.2155 123.5651 127.4646 108.9703 113.3652 109.329 109.3266 109.1797 109.1839 106.2069 111.1546 105.0151 105.0689 109.9263 111.911 113.4591 113.0011 109.1443 109.1433 109.5324 109.5508 106.2432 110.5452 127.0791 122.3549 122.1685 107.0597 130.7632 110.975 111.57 110.9566 107.7922 107.5826 107.7928 123.0801 110.319 126.5933 110.8975 109.7451 109.1459 110.5617 107.4629 108.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 13 13 21 21 21 18 18 53 53 53 8 8 8 25 25 25 26 26 26 7 7 7 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 1 1 11 11 39 39 12 12 12 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 13 13 13 20 20 20 13 13 18 18 15 15 15 44 44 44 45 45 45 17 17 17 47 47 47 48 48 48 16 16 49 49 1 1 1 5 5 1 1 1 1 1 2 2 2 2 2 3 3 3 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 13 13 13 23 23 18 18 18 21 21 18 18 18 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 24 24 24 24 24 11 16 39 5 24 3 16 46 4 20 2 16 46 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 13 35 36 13 35 36 13 35 36 14 37 38 14 37 38 14 37 38 1 16 39 1 16 39 1 16 39 15 40 41 15 40 41 15 40 41 18 20 18 20 18 20 17 42 43 17 42 43 17 42 43 19 44 45 19 44 45 19 44 45 2 3 46 2 3 46 21 49 21 49 22 47 48 22 47 48 22 47 48 50 51 52 50 51 52 50 51 52 2 4 2 4 54 55 56 54 55 154.7727 -81.7674 35.6464 -2.6044 176.4567 117.4559 -1.37 -121.308 -179.4652 1.4907 60.5877 176.4215 -56.549 -178.7926 -56.6145 59.2785 59.1318 -178.6901 -62.7972 -56.7372 65.4408 -178.6662 -179.0046 -56.9502 58.9186 -56.9803 65.0741 -179.0571 58.8935 -179.0521 -63.1833 -178.407 59.6308 -56.9409 59.525 -62.4372 -179.009 -56.5635 -178.5257 64.9026 -179.1426 -57.0762 58.7571 58.7511 -179.1825 -63.3491 -57.0647 65.0017 -179.1649 -178.3857 -57.8782 59.7122 -56.6337 63.8738 -178.5358 59.7939 -179.6986 -62.1082 -179.4039 58.5064 -57.3221 58.5038 -63.5859 -179.4144 -57.3112 -179.401 64.7706 -64.1006 175.9805 52.0555 174.5866 54.6677 -69.2573 58.4097 -61.5092 174.5658 -179.4611 -57.3771 58.4315 -57.3768 64.7072 -179.4842 58.4258 -179.4903 -63.6816 -85.6426 94.2527 32.8641 -147.2406 158.156 -21.9487 -179.6632 58.2372 -57.5739 58.2383 -63.8612 -179.6723 -57.5547 -179.6542 64.5347 -179.7354 58.2055 -57.6727 -57.6387 -179.6978 64.424 58.152 -63.907 -179.7853 -179.3611 60.9907 -65.1672 0.7268 -118.9215 114.9207 -179.7285 -1.3702 0.1792 178.5375 -179.8045 -57.6745 58.0426 -57.6623 64.4677 -179.8152 58.0533 -179.8166 -64.0996 -59.8263 179.9453 59.7288 178.2614 58.033 -62.1835 62.0979 -58.1304 -178.347 -1.0557 -179.9873 -179.5052 1.5631 41.147 163.5912 -77.0552 -139.8328 -17.3887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2002999999998 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -6.5728 -0.5640 2.6973 7.1270 -214.2951 -150.5494 -141.1115 -12.7987 14.7371 -2.0951 -45.6431 18.1026 27.5405 -12.7987 14.7371 -2.0951 -376.3930 -29.8472 22.9156 19.7667 -123.9344 91.0528 70.7147 18.1447 25.6002 4.9894 -37681.2196 -1795.9703 -572.4263 -1296.7269 434.6991 -119.5282 -52.0489 101.1237 28.5078 -6182.0121 -5455.7931 -451.8410 -4.6378 124.8430 86.9619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2002999999998 AuxInfo=1/0/N:22,24,19,17,15,14,12,10,8,6,7,9,11,20,23,16,13,21,18,5,4,3,1,2/CRV:14.3,15.3,16.3,18.3,20.1,21.1/rA:56OOOO1O1CCCCCCCCCCC3CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s11;s12;s14;s13;s15;s2s3s16;s17;s16;s2s4s20;s19;s1s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s20;s22;s22;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5750787 0.0400470 0.0385597 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= 268 269 272 273 273 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 108480 LenC2= 14227 LenP2D= 43040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.03D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 267 267 267 269 272 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1117.19587215806 -1117.41761033758 -0.221738179523 -1117.55275402165 -0.135143684066 -1116.51090813586 1.041845885793 -1117.78440674825 -1.273498612389 -1117.86393013067 -0.079523382427 -1117.86960985758 -0.005679726904 -1117.86993207428 -0.000322216703 -1117.87007444076 -0.000142366483 -1117.87008441982 -0.000009979056 -1117.87066866657 -0.000584246754 -1117.87067061747 -0.000001950899 -1117.87066891074 0.000001706731 -1117.87067113661 -0.000002225870 -1117.87067118078 -0.000000044170 -1117.87067118206 -0.000000001284 -1117.87067118218 -0.000000000118 -1117.87067118223 -0.000000000044 -1117.87067118 18 1.114032695122e+03 -6.477081186248e+03 2.310621260556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 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. -2.58592269e+00 -2.21900659e-01 1.06119406e+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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014344347 -0.009214815 0.018542514 0.018649984 0.025330020 0.034683063 0.001735603 -0.012708504 -0.004517569 0.038109760 0.022195307 -0.008413334 0.012815750 0.008041581 -0.040733310 0.003196238 -0.006201911 -0.002359885 -0.001711605 0.006987527 0.002920637 0.003519180 0.001221907 -0.000683424 -0.005175850 -0.002323436 -0.002034983 -0.003201651 -0.001284305 0.000238517 -0.007956536 -0.006597159 0.007428972 0.000364861 0.003598798 0.001272729 -0.008606698 0.034240030 -0.015579500 0.003660519 -0.001107563 -0.000056593 -0.003194755 0.000631045 0.000317494 -0.028657161 -0.023936835 -0.009012938 0.000724724 -0.002534987 -0.001815732 -0.015442045 -0.003132000 0.011274838 0.006188695 0.003590472 0.002043369 -0.000319836 0.000297488 -0.004293829 0.001997328 -0.010077446 -0.033916059 -0.002719429 -0.001217479 -0.000070340 0.000566287 -0.028569714 0.029119964 0.003022418 -0.006498527 -0.001505209 -0.000038270 -0.007904306 0.003424445 -0.001071336 -0.003324747 -0.007912873 -0.000042554 0.008020600 -0.003811883 0.000488577 0.003720803 0.008271617 -0.000315790 0.002869045 0.008102612 -0.000486445 0.008088518 -0.003181949 -0.000037448 -0.003438062 -0.008274503 0.002143317 -0.005997225 0.003133197 0.000368898 -0.002792149 -0.008086717 0.000485114 -0.008104313 0.003047029 0.002482707 0.004726026 -0.004226593 0.002244439 0.003298985 0.006820081 -0.000017627 0.008040540 -0.003134071 0.000129567 0.002752029 0.008074735 0.003836958 -0.003301701 -0.005008872 -0.000588476 -0.002980317 -0.008094472 -0.000775529 -0.008022244 0.003212666 0.000492525 0.007891274 -0.003437820 0.000654989 0.003179938 0.008050096 -0.000534276 -0.007670840 0.003653597 0.000053590 -0.003419556 -0.008065106 -0.004494542 0.010113175 0.000932001 0.000195455 0.003617261 0.007747876 0.001399410 0.007883705 -0.003030870 0.002702904 -0.001677300 -0.007327198 -0.000835226 -0.002644262 -0.007092551 -0.007143138 0.002557188 0.000565548 -0.001763624 -0.006822541 0.002981820 0.001238849 0.002638415 0.018150434 -0.005416705 -0.000831247 0.006337738 0.001891724 -0.002946735 -0.002406020 -0.000469473 0.001750547 0.007736615 0.040733310 0.009818108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.89771743228 -1117.89772554001 -0.000008107735 -1117.89772526228 0.000000277733 -1117.89772557343 -0.000000311157 -1117.89772558183 -0.000000008394 -1117.89772558283 -0.000000001003 -1117.89772558302 -0.000000000191 -1117.89772558307 -0.000000000048 -1117.89772558 8 1.112336480872e+03 -6.420190190558e+03 2.283501639625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299558 IEndB= 299558 NGot= 402653184 MDV= 402462987 LenX= 402462987 LenY= 402370130 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814362 -18.808726 -18.799229 -18.771627 -18.770151 -10.039531 -10.037937 -10.033824 -9.985646 -9.957277 -9.941746 -9.914914 -9.914042 -9.901147 -9.896865 -9.892309 -9.889827 -9.887833 -9.886674 -9.886550 -9.885554 -9.884822 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1.521045 1.492795 1.488192 1.687773 1.633633 1.623536 1.336930 1.219381 1.231616 1.255429 1.727137 1.541515 1.363645 1.511288 1.461239 0.941960 1.090018 1.457411 1.259466 1.034560 1.804556 1.477389 1.072412 1.280835 1.900978 1.391487 1.120951 1.340235 1.135147 1.224530 1.422032 1.772441 1.189498 1.772135 1.596280 1.306859 1.674571 1.491194 1.564144 1.311739 1.188007 1.223757 1.495658 1.114950 1.191962 1.061700 1.179323 1.806361 1.037542 2.184017 1.013819 2.211836 2.406804 1.576677 2.438179 2.438638 1.898121 2.265076 2.158493 1.642486 2.396287 2.033375 1.068579 1.341256 0.966352 1.252032 1.325010 0.962673 1.098954 1.321657 1.273577 1.289858 1.314174 1.340995 1.510234 1.205189 1.338989 1.308917 1.449120 1.287881 1.112130 1.274765 1.635688 1.311645 1.539998 1.228865 1.396347 1.268332 1.215913 1.590169 1.364388 0.855419 1.355752 1.274343 1.242102 1.444004 1.280971 1.380893 1.464235 1.231767 1.406992 1.464795 1.313787 1.410061 1.601615 1.815608 1.584885 1.367747 1.321547 1.668366 1.562961 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2.583334 2.597879 2.620152 2.655952 2.772632 2.822871 2.882456 2.845196 2.857462 2.789364 2.864560 2.898344 2.810446 2.843605 2.929709 2.934714 5.103280 5.078362 5.096665 5.098002 5.134401 57.407576 57.405095 57.406656 57.416529 57.390467 57.416108 57.416181 57.413973 57.410830 57.387794 57.405995 57.399833 57.392210 57.384719 57.379262 57.372945 57.375634 57.372081 57.390817 105.850686 105.849745 105.845353 105.846441 105.841177 1.112336480872D+03 PT11100.900S 2017-07-31T05:17:55.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85930 0.94796 0.89351 1.23532 1.01583 1.20743 0.41467 0.15048 0.35550 1.13233 0.85929 0.95472 0.85479 1.10769 1.24149 1.10864 0.25355 0.40884 0.24284 1.13234 0.85942 0.95157 0.89426 1.33395 1.14141 0.97856 0.50413 0.39149 0.18866 1.13250 0.85917 0.97954 0.83144 1.08129 1.07017 1.23950 0.25294 0.34501 0.39207 1.13248 0.85919 0.97460 0.84482 1.03695 1.28834 1.07334 0.35433 0.42680 0.23173 1.17426 0.81419 0.72454 0.60624 0.86373 0.89130 0.91876 0.04514 0.15485 0.19955 1.17426 0.81418 0.72418 0.60852 0.86501 0.89049 0.91892 0.04326 0.15646 0.19761 1.17426 0.81419 0.72511 0.60410 0.86459 0.89241 0.91679 0.04692 0.15336 0.20172 1.17425 0.81418 0.72355 0.61406 0.85727 0.89653 0.92485 0.03170 0.14366 0.19929 1.17426 0.81419 0.72496 0.60431 0.86498 0.89241 0.91645 0.04756 0.15490 0.20354 1.17424 0.81411 0.72390 0.64021 0.85788 0.89709 0.92798 0.07087 0.18053 0.22704 1.17427 0.81419 0.72481 0.60368 0.86569 0.89178 0.91508 0.04520 0.15693 0.19845 1.17428 0.81394 0.73568 0.64123 0.91481 0.78021 0.91535 0.07952 -0.03086 0.16905 1.17426 0.81419 0.72518 0.60315 0.86556 0.89166 0.91655 0.04722 0.15443 0.20143 1.17427 0.81420 0.72554 0.60178 0.86604 0.89066 0.91692 0.04401 0.15092 0.19900 1.17435 0.81375 0.76552 0.32089 0.89781 0.80133 0.91167 -0.07594 0.11281 -0.24645 1.17427 0.81421 0.72628 0.59634 0.86580 0.88873 0.91666 0.03564 0.15084 0.18566 1.17438 0.81398 0.75670 0.57754 0.81519 0.85185 0.88634 0.18772 0.13076 0.08716 1.17426 0.81426 0.72613 0.58846 0.86263 0.89341 0.91889 0.04682 0.15178 0.19512 1.17432 0.81395 0.75467 0.60828 0.86606 0.81788 0.96807 0.11154 0.17569 0.24662 1.17450 0.81396 0.80525 0.21228 0.87917 0.81574 0.81286 0.09125 0.14449 0.08032 1.17422 0.81433 0.72691 0.66914 0.89168 0.91132 0.92001 0.16378 0.20230 0.22393 1.17458 0.81401 0.81296 0.19438 0.74463 0.84914 0.87461 0.13281 0.05954 0.06720 1.17413 0.81429 0.72860 0.70488 0.94526 0.89796 0.92243 0.20903 0.17413 0.19843 0.51902 0.28262 0.51894 0.28312 0.51930 0.28402 0.51922 0.28384 0.51922 0.28018 0.51907 0.28333 0.51879 0.27980 0.51677 0.25712 0.51911 0.28163 0.51927 0.28085 0.51551 0.24691 0.51845 0.26234 0.51928 0.28600 0.51934 0.28270 0.51357 0.20444 0.51909 0.28451 0.51921 0.28247 0.51894 0.28800 0.51915 0.28434 0.51899 0.28860 0.51885 0.29405 0.51957 0.22929 0.51951 0.28105 0.51943 0.28218 0.51188 0.17885 0.51553 0.27295 0.51586 0.26606 0.51554 0.27290 0.49541 0.13053 0.50826 0.25080 0.50822 0.24612 0.50628 0.23428 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O 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 H -0.212304 -0.164175 -0.375793 -0.183620 -0.222570 -0.392557 -0.392896 -0.393460 -0.379355 -0.397567 -0.513866 -0.390064 -0.193218 -0.393646 -0.383334 0.524278 -0.354444 -0.281611 -0.371756 -0.537090 0.170185 -0.697626 0.276138 -0.769149 0.198362 0.197935 0.196675 0.196942 0.200593 0.197593 0.201411 0.226105 0.199253 0.199878 0.237583 0.219213 0.194715 0.197956 0.281991 0.196406 0.198318 0.193060 0.196507 0.192408 0.187094 0.251139 0.199443 0.198395 0.309272 0.211514 0.218079 0.211559 0.374062 0.240945 0.245658 0.259435 0.00000 -10.03953 -10.03794 -10.03382 -9.98565 -9.95728 -9.94175 -9.91491 -9.91404 -9.90115 -9.89687 -9.89231 -9.88983 -9.88783 -9.88667 -9.88655 -9.88555 -9.88482 -9.88423 -9.87835 -1.01939 -1.01470 -0.97675 -0.93885 -0.93768 -0.78123 -0.74227 -0.72993 -0.71800 -0.70251 -0.68806 -0.67337 -0.66106 -0.64080 -0.61231 -0.58087 -0.55198 -0.55144 -0.54548 -0.52651 -0.51724 -0.51018 -0.50718 -0.50646 -0.49651 -0.47375 -0.45357 -0.43910 -0.43339 -0.42378 -0.42256 -0.41114 -0.40712 -0.39609 -0.39072 -0.38912 -0.38294 -0.38029 -0.37681 -0.37169 -0.36631 -0.36335 -0.36173 -0.34591 -0.34424 -0.34169 -0.34105 -0.32986 -0.32537 -0.32213 -0.31736 -0.30889 -0.30473 -0.29770 -0.29236 -0.28757 -0.28667 -0.28231 -0.27876 -0.27621 -0.27448 -0.27341 -0.27157 -0.27076 -0.26564 -0.26358 -0.25299 -0.23780 -0.23427 -0.11087 -0.05453 0.00219 0.02632 0.04733 0.06232 0.07495 0.07605 0.08303 0.08437 0.08557 0.09051 0.09632 0.10328 0.10620 0.11315 0.11599 0.11797 0.12650 0.13010 0.13364 0.13800 0.14074 0.14439 0.14600 0.14997 0.15154 0.15584 0.15704 0.16039 0.16448 0.16665 0.16922 0.17112 0.17613 0.17940 0.18152 0.18228 0.18896 0.19021 0.19127 0.19582 0.19702 0.19914 0.20313 0.20338 0.21011 0.22136 0.22695 0.23034 0.23179 0.23344 0.24160 0.24450 0.24668 0.25258 0.25478 0.25940 0.26529 0.26563 0.27367 0.27508 0.27985 0.28393 0.29339 0.29810 0.30410 0.30761 0.30871 0.31125 0.31491 0.31987 0.32664 0.33137 0.33419 0.34244 0.34568 0.35339 0.35986 0.36733 0.37287 0.38038 0.38222 0.38330 0.40134 0.40348 0.40505 0.41451 0.42533 0.43102 0.43778 0.44994 0.45140 0.45785 0.46286 0.47236 0.48046 0.48532 0.49384 0.49890 0.50390 0.50888 0.51490 0.52163 0.52432 0.52984 0.54019 0.54624 0.55400 0.55510 0.56640 0.59320 0.61836 0.62394 0.62951 0.66420 0.66727 0.70588 0.72410 0.73904 0.74140 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13247 0.85919 0.95545 0.91116 1.21199 0.98660 1.19934 0.41765 0.18992 0.38658 1.13250 0.85915 0.96113 0.88957 1.02423 1.22511 1.13931 0.21698 0.42932 0.34883 1.13237 0.85942 0.95065 0.90365 1.32691 1.15451 0.95718 0.51312 0.40700 0.19488 1.13256 0.85910 0.98394 0.84326 1.05554 1.11358 1.19830 0.21753 0.37862 0.40128 1.13253 0.85916 0.97470 0.86341 1.04724 1.28582 1.04461 0.36122 0.43486 0.24970 1.17431 0.81421 0.72318 0.62150 0.85807 0.88528 0.90878 0.04960 0.15533 0.19902 1.17430 0.81421 0.72295 0.62356 0.85892 0.88519 0.90848 0.04657 0.15690 0.19595 1.17431 0.81421 0.72329 0.62003 0.85914 0.88413 0.90805 0.05021 0.15533 0.19831 1.17428 0.81419 0.72202 0.63131 0.85129 0.89731 0.91088 0.03742 0.15542 0.18566 1.17431 0.81421 0.72337 0.61962 0.85887 0.88383 0.90849 0.04975 0.15443 0.19952 1.17426 0.81414 0.72182 0.66100 0.85419 0.89070 0.92776 0.06264 0.16574 0.20037 1.17431 0.81421 0.72347 0.61910 0.85929 0.88340 0.90827 0.04975 0.15417 0.19902 1.17443 0.81390 0.73841 0.66095 0.90463 0.73360 0.91516 0.07153 -0.01228 0.16370 1.17431 0.81421 0.72354 0.61879 0.85905 0.88318 0.90861 0.04907 0.15354 0.19783 1.17431 0.81422 0.72384 0.61791 0.85956 0.88296 0.90841 0.04665 0.15238 0.19270 1.17444 0.81384 0.76515 0.35726 0.91564 0.79406 0.85651 -0.11184 0.05435 -0.13438 1.17432 0.81423 0.72485 0.61191 0.85855 0.88224 0.90830 0.04005 0.14830 0.19058 1.17453 0.81397 0.75618 0.62312 0.77229 0.90827 0.81204 0.13925 0.16887 0.06999 1.17431 0.81428 0.72447 0.60710 0.85283 0.88480 0.91091 0.04737 0.15061 0.19013 1.17439 0.81398 0.75420 0.62629 0.88301 0.82609 0.90692 0.07706 0.20789 0.24389 1.17466 0.81394 0.80538 0.26340 0.87335 0.78828 0.77711 0.06063 0.15271 0.11101 1.17427 0.81436 0.72497 0.68416 0.88311 0.90167 0.91371 0.16755 0.20372 0.22888 1.17470 0.81402 0.81568 0.22124 0.73460 0.84340 0.84222 0.12884 0.04629 0.06546 1.17416 0.81433 0.72747 0.71700 0.94515 0.88470 0.91780 0.21546 0.16591 0.19204 0.51384 0.28889 0.51380 0.29028 0.51400 0.29211 0.51377 0.28817 0.51388 0.29170 0.51394 0.29165 0.51340 0.29241 0.51225 0.26487 0.51385 0.29190 0.51392 0.29164 0.51061 0.28623 0.51090 0.24753 0.51391 0.29276 0.51387 0.29301 0.50923 0.21720 0.51377 0.29407 0.51382 0.29395 0.51369 0.29679 0.51366 0.29700 0.51357 0.29874 0.51353 0.29869 0.51246 0.24991 0.51417 0.29119 0.51420 0.29090 0.50500 0.18279 0.51095 0.27931 0.51140 0.27334 0.51097 0.27939 0.48128 0.14315 0.50412 0.24852 0.50484 0.24919 0.50101 0.24110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O 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 H -0.250357 -0.226144 -0.399681 -0.183705 -0.253256 -0.389264 -0.387038 -0.387010 -0.379791 -0.386393 -0.472622 -0.384979 -0.164024 -0.382129 -0.372944 0.514965 -0.353337 -0.238512 -0.356807 -0.513722 0.179552 -0.696388 0.313553 -0.754014 0.197278 0.195922 0.193892 0.198066 0.194414 0.194418 0.194194 0.222882 0.194254 0.194443 0.203159 0.241565 0.193331 0.193121 0.273569 0.192168 0.192226 0.189519 0.189341 0.187689 0.187781 0.237629 0.194634 0.194897 0.312210 0.209748 0.215257 0.209641 0.375573 0.247366 0.245972 0.257887 0.00000 -2.31809206e+00 -1.86376408e-01 7.15170647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8920 -0.4737 1.8178 6.1842 -212.3862 -144.2708 -143.2238 -11.5761 10.8944 -2.3148 -45.7593 22.3562 23.4031 -11.5761 10.8944 -2.3148 -381.5110 -27.3171 13.0871 51.7362 -114.6708 63.6914 68.9082 25.1686 22.1559 -3.6801 -38987.0254 -1737.7195 -563.3558 -1171.5888 322.2372 -73.1502 -142.5860 72.2963 -41.1242 -6114.9455 -5541.4951 -424.7393 -103.8527 98.0441 135.2402 0 -1117.8977256 5.57E-9 1.465E-5 -34.0209012,16.6212576,17.3996436,-8.6065216,8.0996853,-1.7210021 C01 [X(C19H32O5)] -2.3180921 -0.1863764 0.7151706 @ 0.000004168 0.000008729 -0.000007325 -0.000074525 0.000023601 0.000057506 0.000005625 -0.000005080 0.000014541 -0.000040992 0.000000162 0.000014163 -0.000018884 -0.000012447 0.000043492 0.000003660 0.000007551 0.000002981 -0.000002708 -0.000007068 -0.000006519 -0.000000234 0.000001364 -0.000001537 -0.000000377 -0.000000308 0.000004341 -0.000001686 0.000000891 -0.000001203 0.000001030 0.000010996 0.000001999 0.000000455 -0.000006754 -0.000006183 0.000014233 -0.000020714 0.000016765 -0.000001643 0.000001361 -0.000001625 0.000002078 -0.000001191 -0.000003426 -0.000004648 0.000010454 0.000006559 -0.000004366 0.000007701 0.000000400 0.000046134 0.000019076 -0.000042003 0.000003955 -0.000007394 -0.000005399 0.000017918 0.000010154 0.000001284 0.000067519 -0.000048362 -0.000072959 0.000003302 -0.000002439 -0.000001954 0.000017382 0.000017976 -0.000032604 -0.000000271 0.000000533 0.000025752 -0.000001730 -0.000000202 0.000002769 0.000000971 -0.000004708 -0.000000170 -0.000000754 0.000001427 -0.000000943 0.000001069 0.000002645 -0.000002238 0.000000468 0.000001029 -0.000003518 -0.000000709 -0.000002438 -0.000002015 0.000000535 -0.000003526 0.000000134 0.000000337 0.000002639 0.000002163 0.000001688 -0.000004246 0.000001078 -0.000000464 0.000001806 0.000002826 -0.000003607 -0.000004335 -0.000002364 -0.000002280 0.000000724 -0.000000800 -0.000000194 -0.000001043 -0.000003526 -0.000000139 0.000002060 -0.000001726 -0.000005625 0.000004544 0.000000037 -0.000000150 -0.000003923 0.000000966 0.000000247 0.000000851 0.000001672 -0.000000511 -0.000002042 -0.000003264 -0.000000167 0.000000634 -0.000003914 0.000001097 -0.000000622 0.000001380 0.000000658 -0.000005111 -0.000001091 -0.000002762 0.000002719 0.000002887 -0.000002263 0.000001137 -0.000004113 -0.000001590 -0.000001011 -0.000004188 -0.000013062 -0.000004039 0.000002594 0.000000312 -0.000003202 -0.000000417 -0.000000226 -0.000000327 -0.000002640 -0.000000643 0.000000713 0.000000143 -0.000010803 0.000007081 -0.000004292 0.000000067 0.000002578 0.000000675 0.000001076 -0.000003572 0.000010513 0.000002028 0.000002965 0.000004334 308.2002999999998 AuxInfo=1/0/N:22,24,19,17,15,14,12,10,8,6,7,9,11,20,23,16,13,21,18,5,4,3,1,2/CRV:14.3,15.3,16.3,18.3,20.1,21.1/rA:56OOOO1O1CCCCCCCCCCC3CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s11;s12;s14;s13;s15;s2s3s16;s17;s16;s2s4s20;s19;s1s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s20;s22;s22;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000149069 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H32O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2002999999998 0 1 AuxInfo=1/0/N:22,24,19,17,15,14,12,10,8,6,7,9,11,20,23,16,13,21,18,5,4,3,1,2/CRV:14.3,15.3,16.3,18.3,20.1,21.1/rA:56OOOO1O1CCCCCCCCCCC3CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s11;s12;s14;s13;s15;s2s3s16;s17;s16;s2s4s20;s19;s1s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s20;s22;s22;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17310.inp" -scrdir="/scratch/" chk=000149069-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 000149069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000088 0.066729 0.022820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.831503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.4543422575 304 704 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C19H32O5 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 0 308.2002999999998 AuxInfo=1/0/N:22,24,19,17,15,14,12,10,8,6,7,9,11,20,23,16,13,21,18,5,4,3,1,2/CRV:14.3,15.3,16.3,18.3,20.1,21.1/rA:56OOOO1O1CCCCCCCCCCC3CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s1s11;s12;s14;s13;s15;s2s3s16;s17;s16;s2s4s20;s19;s1s5;s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s17;s18;s19;s19;s20;s22;s22;s22;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5750787 0.0400470 0.0385597 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= 21736 NPrTT= 108480 LenC2= 14227 LenP2D= 43040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.03D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 267 268 269 269 271 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1117.25053473497 -1117.15449288843 0.096041846543 -1117.56750056150 -0.413007673078 -1116.46035009275 1.107150468759 -1117.82064571620 -1.360295623453 -1117.88991661648 -0.069270900280 -1117.89682719607 -0.006910579596 -1117.89758126810 -0.000754072028 -1117.89774887923 -0.000167611133 -1117.89776425715 -0.000015377911 -1117.89769095399 0.000073303153 -1117.89769262767 -0.000001673680 -1117.89769089413 0.000001733541 -1117.89769318977 -0.000002295640 -1117.89769325368 -0.000000063904 -1117.89769325549 -0.000000001812 -1117.89769325562 -0.000000000131 -1117.89769325565 -0.000000000033 -1117.89769326 18 1.112336179659e+03 -6.420189595129e+03 2.283501379957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300070 IEndB= 300070 NGot= 939524096 MDV= 939333387 LenX= 939333387 LenY= 939240530 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523228 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= 540000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 3.21D+02 6.82D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.44D+02 2.66D+00. 168 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 9.49D-01 1.10D-01. 165 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 5.05D-04 1.57D-03. 79 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 7.60D-08 2.64D-05. 6 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 8.57D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.07D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 756 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.958 7.149 199.731 18.871 -1.941 182.958 406.876 7.343 323.173 66.747 -9.656 351.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5763.800S 2017-07-31T05:42:06.000+02:00 -18.81437 -18.80873 -18.79924 -18.77163 -18.77016 -10.03954 -10.03794 -10.03382 -9.98565 -9.95730 -9.94176 -9.91491 -9.91404 -9.90115 -9.89687 -9.89231 -9.88983 -9.88783 -9.88667 -9.88655 -9.88555 -9.88482 -9.88423 -9.87834 -1.01940 -1.01470 -0.97676 -0.93885 -0.93768 -0.78123 -0.74227 -0.72993 -0.71800 -0.70251 -0.68805 -0.67337 -0.66106 -0.64080 -0.61231 -0.58087 -0.55198 -0.55144 -0.54548 -0.52651 -0.51724 -0.51018 -0.50718 -0.50646 -0.49651 -0.47375 -0.45358 -0.43911 -0.43339 -0.42378 -0.42256 -0.41114 -0.40712 -0.39610 -0.39073 -0.38912 -0.38294 -0.38029 -0.37681 -0.37168 -0.36631 -0.36335 -0.36173 -0.34591 -0.34424 -0.34169 -0.34105 -0.32986 -0.32537 -0.32213 -0.31736 -0.30889 -0.30473 -0.29770 -0.29235 -0.28757 -0.28667 -0.28230 -0.27876 -0.27620 -0.27449 -0.27342 -0.27157 -0.27077 -0.26564 -0.26358 -0.25299 -0.23780 -0.23427 -0.11088 -0.05452 0.00219 0.02632 0.04733 0.06232 0.07495 0.07605 0.08303 0.08437 0.08557 0.09051 0.09632 0.10327 0.10620 0.11315 0.11599 0.11798 0.12650 0.13009 0.13365 0.13800 0.14074 0.14439 0.14601 0.14996 0.15154 0.15584 0.15705 0.16039 0.16448 0.16665 0.16922 0.17113 0.17612 0.17940 0.18152 0.18229 0.18895 0.19021 0.19126 0.19582 0.19702 0.19914 0.20313 0.20338 0.21010 0.22135 0.22695 0.23035 0.23178 0.23342 0.24160 0.24450 0.24668 0.25258 0.25478 0.25942 0.26529 0.26565 0.27367 0.27509 0.27984 0.28393 0.29339 0.29809 0.30408 0.30760 0.30871 0.31124 0.31490 0.31986 0.32665 0.33136 0.33419 0.34245 0.34567 0.35337 0.35986 0.36733 0.37287 0.38037 0.38223 0.38329 0.40133 0.40346 0.40505 0.41453 0.42533 0.43101 0.43777 0.44993 0.45140 0.45784 0.46287 0.47236 0.48045 0.48531 0.49383 0.49890 0.50388 0.50886 0.51491 0.52161 0.52429 0.52982 0.54018 0.54623 0.55399 0.55510 0.56640 0.59319 0.61835 0.62393 0.62948 0.66420 0.66728 0.70587 0.72409 0.73903 0.74139 0.74911 0.77445 0.79345 0.80247 0.81403 0.82798 0.83343 0.84391 0.85134 0.85754 0.87842 0.88264 0.88871 0.90104 0.91050 0.92599 0.93216 0.94552 0.95807 0.96279 0.96309 0.96765 0.98426 0.98991 0.99877 1.00748 1.01491 1.02063 1.02474 1.03162 1.04406 1.06021 1.06989 1.08500 1.08578 1.08849 1.09883 1.11432 1.12562 1.13668 1.14544 1.15534 1.16297 1.17145 1.17575 1.17643 1.18354 1.18987 1.19766 1.21061 1.22378 1.25079 1.25364 1.29221 1.31369 1.32387 1.35290 1.38360 1.45229 1.52022 1.57281 1.59399 1.64968 1.67707 1.74044 1.76881 22.33733 22.36956 22.44926 22.49174 22.52245 22.53356 22.55977 22.57998 22.60042 22.60276 22.62132 22.64035 22.65682 22.67124 22.68289 22.68609 22.69157 22.69322 22.70554 41.45610 41.49913 41.51146 41.52231 41.54142 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O O 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 H -0.250266 -0.226217 -0.399732 -0.183706 -0.253231 -0.389264 -0.386996 -0.386980 -0.379855 -0.386371 -0.472411 -0.384945 -0.164006 -0.382097 -0.372904 0.514444 -0.353292 -0.238273 -0.356771 -0.513474 0.179571 -0.696395 0.313503 -0.754084 0.197279 0.195911 0.193880 0.198051 0.194393 0.194411 0.194192 0.222891 0.194234 0.194440 0.203133 0.241542 0.193323 0.193096 0.273590 0.192144 0.192220 0.189508 0.189313 0.187677 0.187754 0.237613 0.194616 0.194886 0.312176 0.209743 0.215260 0.209642 0.375577 0.247384 0.245985 0.257889 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 O O O O O C C C C C C C C C C C C C C C C C C C -0.250266 -0.226217 -0.024155 -0.183706 -0.253231 0.003926 0.004935 0.001825 0.037228 0.002303 -0.027736 0.001474 0.109584 0.002266 0.005917 0.514444 0.022138 -0.000661 0.032731 -0.201298 0.179571 -0.061749 0.313503 -0.002826 0.00000 2.31199648e+00 8.40399331e-02 7.52652053e-01 2.93958440e+02 7.14879746e+00 1.99731373e+02 1.88705458e+01 -1.94146918e+00 1.82958341e+02 -23.3438 -0.8346 -0.0018 0.0012 0.0016 5.6161 7.9866 12.3767 17.7883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0883 12.1615 17.7126 23.9258 33.6514 44.7789 51.2476 56.7868 62.8074 66.7615 79.4420 90.7034 92.7594 98.5364 114.3212 122.8655 125.7560 129.6392 145.0663 151.7500 156.2288 168.0993 192.6383 205.8107 233.3080 239.0289 262.7111 271.0472 310.3705 328.7552 332.7416 379.3631 409.7555 417.5947 447.9522 473.2338 487.5539 497.2941 537.9784 564.5509 589.6947 632.3638 673.2259 694.2093 703.5086 717.5558 719.8798 724.3788 732.0768 746.2835 770.3300 802.6039 804.6289 844.0280 870.8893 887.1882 888.3921 897.4740 901.5314 905.9079 940.0225 978.7904 985.1556 988.3545 991.4389 1012.6608 1019.8547 1027.2480 1030.6040 1043.0079 1044.2632 1060.9559 1073.2605 1077.5969 1081.0786 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