Gaussian 09 GINC-KIMIK2121 CBGUSER 000031796 EM64L-G09RevD.01 1-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 318.2182999999998 0 1 AuxInfo=1/0/N:22,25,23,24,18,19,14,7,8,15,16,17,10,11,20,21,13,9,12,6,5,4,1,3,2/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,18.3,19.3,22.1/rA:54OOOO1NCCCC3CCC3CCCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s4s6;s2;s13;s5s14;s5;s5;s9;s9;s3s16;s3s17;s13;s18;s19;s23s24;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5035.inp" -scrdir="/scratch/" chk=000031796.chk nprocshared=8 mem=21GB #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 000031796 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 10 11 12 13 20 21 12 15 16 17 7 8 9 12 10 26 27 11 28 29 18 19 30 31 32 33 14 22 34 15 35 36 37 38 20 39 40 21 41 42 23 43 24 44 45 46 47 48 49 50 51 25 52 25 53 54 1.4233 1.4239 1.3635 1.4311 1.428 1.4282 1.2235 1.4614 1.4695 1.4696 1.5508 1.5507 1.5375 1.5159 1.5274 1.099 1.0967 1.5264 1.0966 1.0986 1.3924 1.3924 1.0945 1.0953 1.0959 1.0949 1.532 1.5227 1.0977 1.5308 1.0979 1.0934 1.0978 1.0969 1.526 1.0977 1.0925 1.5261 1.0959 1.0979 1.395 1.0862 1.3949 1.0836 1.0949 1.097 1.0969 1.0946 1.0925 1.0959 1.0957 1.3948 1.086 1.3949 1.0861 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 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 10 12 20 15 15 16 7 7 7 8 8 9 6 6 6 10 10 26 6 6 6 11 11 28 6 6 18 1 1 1 7 7 30 1 1 1 8 8 32 2 2 4 2 2 2 14 14 22 13 13 13 15 15 35 5 5 5 14 14 37 5 5 5 20 20 39 5 5 5 21 21 41 9 9 23 9 9 24 3 3 3 16 16 45 3 3 3 17 17 47 13 13 13 49 49 50 18 18 25 19 19 25 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 11 13 21 16 17 17 8 9 12 9 12 12 10 26 27 26 27 27 11 28 29 28 29 29 18 19 19 7 30 31 30 31 31 8 32 33 32 33 33 4 6 6 14 22 34 22 34 34 15 35 36 35 36 36 14 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 23 43 43 24 44 44 16 45 46 45 46 46 17 47 48 47 48 48 49 50 51 50 51 51 25 52 52 25 53 53 24 54 54 111.7699 115.441 110.8207 110.797 110.7967 110.0253 108.1016 110.5622 109.2512 114.0986 107.4603 107.2451 112.9361 108.3222 112.0089 107.981 108.7056 106.6177 112.7631 112.4577 108.9637 109.0086 105.8632 107.4411 119.8148 119.8316 120.3536 111.1628 109.4219 107.304 112.962 109.1285 106.6058 110.5132 109.7825 107.5802 111.9211 109.628 107.2684 126.4149 109.531 124.0541 109.1634 108.8079 109.0019 111.2353 108.6409 109.9578 111.9901 109.4198 106.3245 108.9366 112.0582 107.9985 110.2732 111.3233 109.0103 109.9462 108.9941 107.2123 109.8255 110.5485 112.5717 109.5896 105.596 108.5666 109.8513 110.3444 110.264 108.8974 109.3905 108.0552 119.8255 121.4349 118.7386 119.8203 123.4098 116.7658 110.3746 107.6224 109.4918 109.9385 111.7068 107.5821 110.383 109.4992 107.6925 111.6466 109.8982 107.6018 113.2732 110.6929 111.4155 105.4421 107.5823 108.1254 119.9968 120.0124 119.9907 119.9998 120.0539 119.946 120.004 119.9998 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 11 11 11 10 10 10 13 13 12 12 12 21 21 21 20 20 20 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 7 7 8 8 9 9 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 19 19 6 6 18 18 2 2 2 22 22 22 34 34 34 2 2 2 14 14 14 34 34 34 13 13 13 35 35 35 36 36 36 5 5 5 39 39 39 40 40 40 5 5 5 41 41 41 42 42 42 9 9 43 43 9 9 44 44 18 18 52 52 19 19 53 53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 10 10 10 11 11 11 12 12 13 13 13 20 20 20 21 21 21 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 30 31 8 32 33 4 6 14 22 34 16 45 46 17 47 48 14 37 38 14 37 38 20 39 40 20 39 40 21 41 42 21 41 42 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 18 19 18 19 18 19 2 4 2 4 2 4 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 23 43 23 43 24 44 24 44 15 35 36 15 35 36 15 35 36 49 50 51 49 50 51 49 50 51 5 37 38 5 37 38 5 37 38 3 45 46 3 45 46 3 45 46 3 47 48 3 47 48 3 47 48 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 -61.841 63.6146 178.9071 62.6062 -61.3236 -177.7393 0.0011 179.9805 179.489 -58.948 60.9626 59.7751 179.7522 -63.5908 -59.725 63.5758 -179.7009 61.2488 -61.0666 -179.1314 -176.334 61.3506 -56.7142 179.5214 58.4729 -63.1327 56.6561 -64.3924 174.002 -179.4834 60.4429 -58.8488 -56.618 -176.6916 64.0166 -47.126 72.4274 -170.2636 -172.6763 -53.123 64.186 69.5231 -170.9236 -53.6145 48.103 171.8585 -69.131 171.5389 -64.7056 54.3049 -69.7011 54.0544 173.0649 -59.0223 120.952 178.8832 -1.1425 60.001 -120.0247 179.8874 -0.1326 -63.0573 116.9227 60.0231 -119.9969 54.6299 -68.8249 172.7852 -65.1199 171.4253 53.0354 179.582 56.1272 -62.2627 -56.4176 66.2725 -174.8302 177.9409 -59.3691 59.5283 62.6346 -174.6753 -55.7779 179.986 -0.3875 0.0119 179.6384 -179.9818 0.7828 -0.0077 -179.243 -58.1576 62.7372 179.1382 -178.238 -57.3432 59.0578 60.5941 -178.5111 -62.1101 79.6404 -162.1756 -41.8203 -160.0689 -41.885 78.4704 -39.6752 78.5087 -161.1359 179.2677 -57.6098 59.6381 58.0935 -178.7839 -61.536 -61.3454 61.7772 179.025 -58.0384 -176.6105 64.0315 63.5855 -54.9866 -174.3446 -179.6564 61.7715 -57.5865 57.9441 -64.0997 176.5826 178.8932 56.8493 -62.4683 -63.2168 174.7394 55.4218 -0.0077 179.8862 -179.6443 0.2497 -0.0007 -179.7956 179.2844 -0.5105 -0.0006 179.9132 -179.8945 0.0192 0.0048 -179.909 179.7999 -0.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 324 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 54 54 54 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= 109423 LenC2= 18485 LenP2D= 56480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.72D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00225 0.00362 0.00367 0.00437 0.00635 0.00751 0.00758 0.00834 0.00876 0.01011 0.01360 0.01419 0.01492 0.02154 0.02156 0.02157 0.02158 0.02163 0.02180 0.02191 0.02206 0.02327 0.02542 0.02582 0.03318 0.03529 0.03724 0.03983 0.04097 0.04169 0.04373 0.04539 0.04700 0.04873 0.04967 0.05011 0.05081 0.05148 0.05153 0.05306 0.05555 0.05580 0.05614 0.05665 0.05769 0.06016 0.06073 0.06319 0.06322 0.06887 0.07631 0.08004 0.08060 0.08122 0.08333 0.08468 0.08643 0.08950 0.09054 0.09174 0.09300 0.09482 0.10857 0.10885 0.11358 0.11648 0.11675 0.11800 0.12093 0.12899 0.13072 0.13315 0.13968 0.14882 0.15543 0.15750 0.15904 0.15999 0.16000 0.16001 0.16016 0.16035 0.16077 0.16375 0.17292 0.17836 0.18455 0.19001 0.20771 0.21422 0.21944 0.22003 0.22044 0.22454 0.23290 0.24462 0.25169 0.26328 0.26628 0.27255 0.28212 0.28428 0.28640 0.29270 0.29543 0.29760 0.29879 0.30096 0.31156 0.32310 0.33451 0.33729 0.33807 0.33868 0.33919 0.33937 0.33945 0.33973 0.34018 0.34030 0.34045 0.34101 0.34129 0.34156 0.34168 0.34201 0.34234 0.34251 0.34276 0.34300 0.34374 0.34394 0.34499 0.34532 0.34628 0.35225 0.35260 0.35274 0.35286 0.35389 0.35619 0.35931 0.37648 0.40140 0.40283 0.40583 0.42193 0.42224 0.42694 0.46351 0.46464 0.46898 0.47476 0.52957 0.92001 RFO step: Lambda=-2.61387264D-08. 1 2 0.00114043 0.00000049 0.00000023 0.00000002 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 D148 D149 D150 D151 D152 2.78468 2.77874 2.62780 2.85691 2.78131 2.78470 2.37106 2.80035 2.80713 2.81108 2.95136 2.93861 2.93273 2.93144 2.91230 2.09016 2.08657 2.91025 2.08671 2.09113 2.68637 2.67809 2.09944 2.08325 2.10476 2.08363 2.90243 2.89607 2.09232 2.91473 2.08991 2.09302 2.12122 2.08912 2.90646 2.11784 2.08921 2.90271 2.09115 2.11621 2.66589 2.07211 2.67284 2.06707 2.08388 2.10069 2.10056 2.08377 2.08515 2.08900 2.08694 2.67334 2.07081 2.66942 2.07132 2.07065 1.92431 2.05798 1.90976 1.98116 1.94968 1.91903 1.88578 1.92423 1.90620 1.97564 1.93596 1.83534 1.95414 1.88219 1.92743 1.91118 1.90013 1.88759 1.94402 1.93265 1.89196 1.91138 1.88757 1.89497 2.08008 2.13753 2.06556 1.95465 1.91497 1.83321 1.92354 1.93463 1.90036 1.94963 1.91658 1.83565 1.92855 1.93576 1.89494 2.15118 1.94174 2.18841 1.84058 1.88938 1.86238 1.99652 1.94309 1.92436 1.95656 1.91489 1.87467 1.90218 1.93858 1.87512 1.97369 1.94861 1.87548 1.90774 1.88634 1.86767 1.92056 1.94178 1.91316 1.90545 1.89822 1.88382 1.92091 1.89970 1.94632 1.91474 1.90043 1.88124 2.11109 2.08909 2.08291 2.10790 2.09957 2.07571 1.94513 1.84090 1.91407 1.93966 1.90841 1.91471 1.93904 1.91310 1.84107 1.91221 1.94207 1.91523 1.93373 1.91951 1.93441 1.88445 1.90049 1.88997 2.09846 2.08908 2.09564 2.10132 2.08696 2.09491 2.08200 2.10029 2.10089 -1.02466 1.11725 -3.12585 1.04632 -1.09968 -3.13554 0.06930 -3.00999 2.47898 -1.66014 0.41091 1.00811 3.11493 -1.10760 -1.01227 1.10358 -3.11874 1.22617 -0.93395 -2.97681 -2.87515 1.24792 -0.79494 -3.08752 1.08150 -1.00071 0.99743 -1.11673 3.08424 3.06192 0.96297 -1.11020 -1.00529 -3.10424 1.10578 -0.90447 1.19915 -3.02492 -3.07177 -0.96815 1.09096 1.20305 -2.97652 -0.91740 0.92186 3.05337 -1.15283 3.05795 -1.09372 0.98327 -1.16699 0.96452 3.04151 -1.00836 2.14004 -3.12290 0.02550 1.04428 -2.09050 -2.82796 0.37754 -0.75137 2.45413 1.39039 -1.68729 0.97716 -1.15988 3.01826 -1.10952 3.03663 0.93158 3.11324 0.97620 -1.12884 -1.01948 1.11970 -3.06118 3.11995 -1.02406 1.07825 1.05782 -3.08619 -0.98388 -3.14156 -0.01493 -0.00649 3.12013 -3.13828 0.00634 0.01007 -3.12850 -1.12337 0.99258 3.02563 3.08584 -1.08139 0.95166 0.88990 3.00586 -1.24428 1.07138 -3.12979 -1.04048 3.11759 -1.08358 1.00573 -0.95991 1.12211 -3.07177 3.02475 -1.07603 0.95083 0.90150 3.08390 -1.17243 -1.16106 1.02134 3.04820 -1.01041 -3.05832 1.10860 1.12537 -0.92254 -3.03881 -3.10629 1.12898 -0.98729 1.02119 -1.09519 3.06697 3.11103 0.99465 -1.12638 -1.11717 3.04963 0.92861 -0.00086 3.13997 -3.12754 0.01329 -0.00635 3.13328 3.13226 -0.01129 0.00475 -3.13625 -3.13608 0.00611 -0.00118 3.13981 -3.14081 0.00019 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00004 0.00010 0.00007 -0.00011 -0.00002 -0.00001 -0.00001 0.00007 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00006 0.00000 -0.00006 0.00010 -0.00005 0.00005 -0.00003 0.00015 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 0.00006 0.00005 -0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00007 0.00003 0.00003 0.00005 0.00002 0.00001 0.00002 -0.00006 -0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00011 -0.00007 -0.00002 0.00006 -0.00002 -0.00002 0.00005 -0.00006 -0.00003 -0.00002 0.00004 0.00008 -0.00003 -0.00004 0.00000 0.00007 0.00000 -0.00010 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00011 -0.00005 -0.00018 0.00012 0.00005 0.00010 0.00002 -0.00011 -0.00030 -0.00021 -0.00018 0.00017 0.00018 0.00013 -0.00016 -0.00009 -0.00012 0.00035 0.00034 0.00035 0.00016 0.00015 0.00016 -0.00022 -0.00013 -0.00015 -0.00006 0.00003 0.00001 0.00024 0.00018 0.00020 0.00006 -0.00001 0.00002 -0.00006 -0.00021 -0.00032 -0.00002 -0.00016 -0.00027 0.00008 -0.00006 -0.00017 0.00001 0.00007 0.00005 -0.00008 -0.00002 -0.00005 -0.00010 -0.00004 -0.00007 0.00018 -0.00001 0.00024 0.00005 0.00016 -0.00003 -0.00037 -0.00050 -0.00029 -0.00042 -0.00027 -0.00040 0.00009 0.00011 0.00014 0.00021 0.00022 0.00025 0.00023 0.00025 0.00028 -0.00006 -0.00005 -0.00004 -0.00013 -0.00011 -0.00011 -0.00006 -0.00004 -0.00003 -0.00009 -0.00008 0.00009 0.00010 0.00009 0.00005 -0.00010 -0.00014 0.00020 0.00024 0.00029 0.00018 0.00022 0.00027 0.00007 0.00011 0.00016 0.00052 0.00044 0.00053 0.00051 0.00043 0.00052 0.00056 0.00048 0.00057 0.00075 0.00071 0.00070 0.00060 0.00056 0.00055 0.00066 0.00063 0.00061 -0.00013 -0.00017 -0.00013 -0.00019 -0.00024 -0.00019 -0.00019 -0.00023 -0.00018 0.00012 0.00010 0.00012 0.00018 0.00017 0.00019 0.00011 0.00010 0.00012 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00007 0.00002 -0.00006 -0.00003 -0.00007 -0.00004 0.00005 0.00002 0.00009 0.00006 2.78472 2.77881 2.62778 2.85700 2.78136 2.78474 2.37102 2.80035 2.80716 2.81108 2.95138 2.93855 2.93286 2.93140 2.91224 2.09017 2.08657 2.91023 2.08672 2.09115 2.68634 2.67808 2.09945 2.08327 2.10475 2.08365 2.90232 2.89608 2.09234 2.91480 2.08991 2.09302 2.12120 2.08913 2.90646 2.11783 2.08921 2.90273 2.09116 2.11622 2.66591 2.07211 2.67289 2.06706 2.08389 2.10070 2.10057 2.08377 2.08518 2.08902 2.08692 2.67334 2.07081 2.66943 2.07132 2.07066 1.92425 2.05791 1.90961 1.98108 1.94964 1.91896 1.88577 1.92416 1.90625 1.97565 1.93606 1.83526 1.95416 1.88214 1.92742 1.91108 1.90032 1.88752 1.94399 1.93270 1.89199 1.91141 1.88754 1.89490 2.08010 2.13746 2.06561 1.95457 1.91495 1.83324 1.92363 1.93470 1.90024 1.94961 1.91657 1.83563 1.92862 1.93576 1.89491 2.15117 1.94174 2.18843 1.84052 1.88938 1.86233 1.99662 1.94304 1.92441 1.95653 1.91504 1.87464 1.90215 1.93854 1.87511 1.97365 1.94857 1.87554 1.90779 1.88633 1.86764 1.92059 1.94175 1.91318 1.90538 1.89824 1.88385 1.92096 1.89972 1.94633 1.91475 1.90037 1.88120 2.11106 2.08908 2.08295 2.10787 2.09968 2.07563 1.94511 1.84096 1.91405 1.93964 1.90847 1.91466 1.93901 1.91309 1.84111 1.91228 1.94204 1.91519 1.93374 1.91958 1.93440 1.88435 1.90048 1.89001 2.09847 2.08909 2.09563 2.10131 2.08697 2.09490 2.08201 2.10028 2.10090 -1.02477 1.11719 -3.12603 1.04644 -1.09963 -3.13543 0.06932 -3.01010 2.47868 -1.66035 0.41073 1.00829 3.11511 -1.10747 -1.01243 1.10349 -3.11887 1.22651 -0.93361 -2.97646 -2.87499 1.24807 -0.79478 -3.08774 1.08137 -1.00086 0.99737 -1.11670 3.08425 3.06216 0.96315 -1.11000 -1.00523 -3.10424 1.10580 -0.90453 1.19894 -3.02523 -3.07179 -0.96831 1.09069 1.20313 -2.97658 -0.91757 0.92187 3.05344 -1.15278 3.05787 -1.09374 0.98322 -1.16709 0.96448 3.04144 -1.00818 2.14003 -3.12266 0.02555 1.04444 -2.09053 -2.82833 0.37704 -0.75166 2.45371 1.39012 -1.68769 0.97725 -1.15977 3.01840 -1.10931 3.03685 0.93183 3.11348 0.97645 -1.12856 -1.01954 1.11965 -3.06122 3.11982 -1.02417 1.07814 1.05776 -3.08623 -0.98391 3.14154 -0.01501 -0.00640 3.12023 -3.13819 0.00639 0.00997 -3.12864 -1.12317 0.99283 3.02592 3.08602 -1.08117 0.95192 0.88997 3.00597 -1.24412 1.07190 -3.12934 -1.03995 3.11810 -1.08315 1.00625 -0.95934 1.12259 -3.07120 3.02550 -1.07532 0.95152 0.90209 3.08446 -1.17188 -1.16040 1.02197 3.04881 -1.01054 -3.05849 1.10847 1.12518 -0.92278 -3.03900 -3.10648 1.12875 -0.98747 1.02131 -1.09508 3.06710 3.11121 0.99482 -1.12619 -1.11706 3.04973 0.92873 -0.00088 3.13997 -3.12756 0.01328 -0.00632 3.13327 3.13232 -0.01127 0.00469 -3.13628 -3.13615 0.00606 -0.00113 3.13983 -3.14071 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.005551 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.359377e-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 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 25 10 11 12 13 20 21 12 15 16 17 7 8 9 12 10 26 27 11 28 29 18 19 30 31 32 33 14 22 34 15 35 36 37 38 20 39 40 21 41 42 23 43 24 44 45 46 47 48 49 50 51 25 52 25 53 54 1.4736 1.4704 1.3906 1.5118 1.4718 1.4736 1.2547 1.4819 1.4855 1.4876 1.5618 1.555 1.5519 1.5513 1.5411 1.1061 1.1042 1.54 1.1042 1.1066 1.4216 1.4172 1.111 1.1024 1.1138 1.1026 1.5359 1.5325 1.1072 1.5424 1.1059 1.1076 1.1225 1.1055 1.538 1.1207 1.1056 1.536 1.1066 1.1199 1.4107 1.0965 1.4144 1.0938 1.1027 1.1116 1.1116 1.1027 1.1034 1.1055 1.1044 1.4147 1.0958 1.4126 1.0961 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 12 20 15 15 16 7 7 7 8 8 9 6 6 6 10 10 26 6 6 6 11 11 28 6 6 18 1 1 1 7 7 30 1 1 1 8 8 32 2 2 4 2 2 2 14 14 22 13 13 13 15 15 35 5 5 5 14 14 37 5 5 5 20 20 39 5 5 5 21 21 41 9 9 23 9 9 24 3 3 3 16 16 45 3 3 3 17 17 47 13 13 13 49 49 50 18 18 25 19 19 25 23 23 24 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 11 13 21 16 17 17 8 9 12 9 12 12 10 26 27 26 27 27 11 28 29 28 29 29 18 19 19 7 30 31 30 31 31 8 32 33 32 33 33 4 6 6 14 22 34 22 34 34 15 35 36 35 36 36 14 37 38 37 38 38 20 39 40 39 40 40 21 41 42 41 42 42 23 43 43 24 44 44 16 45 46 45 46 46 17 47 48 47 48 48 49 50 51 50 51 51 25 52 52 25 53 53 24 54 54 110.2548 117.9133 109.4209 113.5122 111.7083 109.9523 108.0474 110.2502 109.2173 113.196 110.9223 105.1571 111.9637 107.8413 110.4335 109.5027 108.8696 108.1507 111.3842 110.7327 108.4011 109.5139 108.15 108.5736 119.1798 122.4715 118.3477 111.9934 109.7197 105.0349 110.2105 110.846 108.8824 111.7055 109.8122 105.1749 110.4975 110.9107 108.5721 123.2538 111.2534 125.3865 105.4576 108.2534 106.7067 114.3919 111.3307 110.2576 112.1026 109.7151 107.4105 108.987 111.0726 107.4367 113.0838 111.647 107.4569 109.3055 108.0794 107.0094 110.0399 111.2558 109.6159 109.1743 108.7599 107.9351 110.06 108.8446 111.5157 109.7064 108.8866 107.7872 120.9565 119.6958 119.3422 120.774 120.2965 118.9293 111.4477 105.4758 109.6681 111.1341 109.3439 109.7051 111.0988 109.6126 105.4856 109.5614 111.2725 109.7344 110.7947 109.9797 110.8334 107.9712 108.8901 108.2875 120.2328 119.6957 120.0715 120.3966 119.574 120.0293 119.29 120.3378 120.3721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 11 11 11 10 10 10 13 13 12 12 12 21 21 21 20 20 20 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 7 7 8 8 9 9 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 6 6 19 19 6 6 18 18 2 2 2 22 22 22 34 34 34 2 2 2 14 14 14 34 34 34 13 13 13 35 35 35 36 36 36 5 5 5 39 39 39 40 40 40 5 5 5 41 41 41 42 42 42 9 9 43 43 9 9 44 44 18 18 52 52 19 19 53 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 10 10 10 11 11 11 12 12 13 13 13 20 20 20 21 21 21 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 19 19 19 19 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 30 31 8 32 33 4 6 14 22 34 16 45 46 17 47 48 14 37 38 14 37 38 20 39 40 20 39 40 21 41 42 21 41 42 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 18 19 18 19 18 19 2 4 2 4 2 4 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 23 43 23 43 24 44 24 44 15 35 36 15 35 36 15 35 36 49 50 51 49 50 51 49 50 51 5 37 38 5 37 38 5 37 38 3 45 46 3 45 46 3 45 46 3 47 48 3 47 48 3 47 48 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 -58.7088 64.0135 -179.0983 59.9499 -63.0069 -179.653 3.9707 -172.4598 142.0352 -95.1189 23.5434 57.7606 178.4724 -63.4608 -57.9988 63.2306 -178.6907 70.2543 -53.5115 -170.5588 -164.7337 71.5005 -45.5468 -176.9021 61.9654 -57.3365 57.1485 -63.984 176.7141 175.4349 55.1741 -63.6099 -57.5988 -177.8596 63.3563 -51.8223 68.7063 -173.315 -175.9997 -55.4712 62.5075 68.9296 -170.5419 -52.5632 52.8185 174.9449 -66.0521 175.2079 -62.6657 56.3374 -66.8638 55.2627 174.2657 -57.7748 122.6153 -178.9292 1.461 59.8331 -119.7767 -162.0303 21.6312 -43.05 140.6115 79.6637 -96.6748 55.987 -66.4563 172.9335 -63.5708 173.9859 53.3757 178.3756 55.9323 -64.6779 -58.4119 64.154 -175.3929 178.76 -58.6741 61.779 60.6086 -176.8255 -56.3724 180.002 -0.8557 -0.372 178.7703 -179.8102 0.3632 0.5769 -179.2498 -64.3645 56.8709 173.356 176.8053 -61.9593 54.5258 50.9877 172.2231 -71.2918 61.3856 -179.3236 -59.6152 178.6248 -62.0844 57.624 -54.9986 64.2921 -175.9995 173.3054 -61.6519 54.4783 51.6519 176.6945 -67.1753 -66.5241 58.5185 174.6487 -57.8922 -175.2288 63.5179 64.4789 -52.8577 -174.111 -177.9774 64.686 -56.5673 58.51 -62.7495 175.7247 178.2487 56.9892 -64.5366 -64.0094 174.7311 53.2053 -0.0495 179.907 -179.1948 0.7617 -0.3639 179.5238 179.4651 -0.6471 0.2721 -179.6939 -179.6842 0.3498 -0.0679 179.898 -179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2182999999998 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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 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 1 1.1653 -0.4454 0.1600 1.2577 -181.8934 -141.0500 -146.4671 8.9147 -3.5095 0.6106 -25.4232 15.4202 10.0031 8.9147 -3.5095 0.6106 -116.2841 -33.1481 -5.8162 44.9442 -0.8050 32.6163 1.0677 -24.6849 0.5666 11.1036 -12222.7895 -3153.3417 -955.6133 392.0316 -328.8966 -27.8954 -13.3893 12.7561 -40.9583 -2246.9384 -1933.1259 -679.5282 93.4098 -7.4150 31.6417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2182999999998 AuxInfo=1/0/N:22,25,23,24,18,19,14,7,8,15,16,17,10,11,20,21,13,9,12,6,5,4,1,3,2/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,18.3,19.3,22.1/rA:54OOOO1NCCCC3CCC3CCCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s4s6;s2;s13;s5s14;s5;s5;s9;s9;s3s16;s3s17;s13;s18;s19;s23s24;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370192 0.1277038 0.1043752 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= 296 296 296 296 296 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 109423 LenC2= 18719 LenP2D= 57239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 298 298 298 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.18851576137 -1133.26179880454 -0.073283043167 -1133.50095947028 -0.239160665744 -1132.38272925448 1.118230215798 -1133.51522480773 -1.132495553250 -1133.63730113442 -0.122076326689 -1133.63826088021 -0.000959745792 -1133.63875546419 -0.000494583981 -1133.63881968380 -0.000064219606 -1133.63847579732 0.000343886477 -1133.63847532939 0.000000467933 -1133.63847708704 -0.000001757654 -1133.63847753185 -0.000000444803 -1133.63847767503 -0.000000143182 -1133.63847767886 -0.000000003833 -1133.63847767936 -0.000000000503 -1133.63847767943 -0.000000000065 -1133.63847767938 0.000000000054 -1133.63847768 18 1.129770857456e+03 -7.299889019403e+03 2.708615040726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296713. IVT= 307562 IEndB= 307562 NGot= 2818572288 MDV= 1686027236 LenX= 1686027236 LenY= 1685931931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.58459713e-01 -1.75237520e-01 6.29351990e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 7 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 -0.027358209 0.004830188 -0.023216969 0.002084405 -0.014911164 -0.011920758 0.030087043 -0.009566150 0.011685393 -0.007650015 0.022436854 0.037950331 -0.002762637 0.003413087 -0.006172541 -0.006968998 -0.002746532 -0.001643028 -0.001228641 -0.002737226 0.001760011 0.000620801 -0.004599827 -0.006873646 -0.012655928 0.024041910 -0.014176859 -0.005716988 -0.003755099 0.017037969 0.012099915 -0.000212894 -0.004735343 -0.009664524 -0.028301085 -0.023475676 0.022611713 0.027775064 0.008092825 -0.014466831 -0.008780633 -0.000511178 -0.005388585 0.009157840 -0.009949122 0.010963788 0.004738560 -0.012886690 0.002643705 0.000998754 -0.011180125 -0.000450833 -0.002677450 0.011520950 0.005817748 -0.008051974 -0.010034461 -0.001518366 0.010463557 0.006562199 -0.007596620 -0.013464947 -0.002594242 0.002013681 0.017689750 0.006873373 0.000433795 -0.002809730 0.010095889 0.004056406 -0.006529392 -0.005635739 0.006483214 -0.013018518 0.000766897 -0.001160081 -0.004249409 -0.003370302 0.003063655 -0.000474050 0.005395156 0.006505809 -0.001234894 0.000923687 -0.002043397 -0.005204538 -0.001706922 0.007051961 0.004890130 0.007088251 -0.006567531 -0.000978184 -0.001787679 0.006721104 0.009282286 0.006378596 -0.002781529 0.000795034 -0.005212390 -0.001792891 -0.002675937 0.007746861 0.000865773 0.001945491 -0.005219722 0.003466359 0.003352179 0.003495796 -0.000110426 -0.003999436 0.015289095 -0.003606148 -0.003280231 -0.002507209 0.002709570 -0.002012596 0.013960329 -0.007231519 0.005160522 -0.000314026 -0.006416146 -0.002250477 -0.002968487 0.002556848 -0.006983799 0.012018493 -0.003232030 0.005279591 0.004210266 -0.002706306 0.006538170 -0.003742204 0.005406963 0.000793163 0.004007267 -0.005304481 0.004438334 -0.009120901 -0.005106327 0.003185968 -0.009530659 0.004618064 -0.004586208 0.002200354 -0.004311127 -0.002409902 0.002429576 0.006956020 0.003480894 -0.001762458 0.000256569 0.000049536 -0.007009669 0.000562540 -0.002603217 0.006172606 0.002225579 -0.003463191 -0.005368673 0.002914085 -0.006168169 0.000965509 0.037950331 0.009278281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.67012456922 -1133.67013744984 -0.000012880620 -1133.67013738979 0.000000060054 -1133.67013750754 -0.000000117755 -1133.67013751327 -0.000000005731 -1133.67013751521 -0.000000001941 -1133.67013751550 -0.000000000285 -1133.67013751558 -0.000000000085 -1133.67013752 8 1.128036452172e+03 -7.293516371793e+03 2.706582583963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296713. IVT= 307562 IEndB= 307562 NGot= 2818572288 MDV= 1686027236 LenX= 1686027236 LenY= 1685931931 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807417 -18.765113 -18.755473 -18.754717 -13.992294 -10.031789 -9.967362 -9.942094 -9.939965 -9.937301 -9.935911 -9.935207 -9.927263 -9.920433 -9.919037 -9.917686 -9.914378 -9.913630 -9.913327 -9.912465 -9.910262 -9.903142 -9.902431 -9.900066 -9.898130 -1.010492 -0.933672 -0.928824 -0.926689 -0.838179 -0.791935 -0.754991 -0.731928 -0.695902 -0.693129 -0.680960 -0.677464 -0.673519 -0.622481 -0.614494 -0.584554 -0.581878 -0.574050 -0.550292 -0.544558 -0.536448 -0.517395 -0.501356 -0.495944 -0.477095 -0.449084 -0.443215 -0.433191 -0.422140 -0.421028 -0.420130 -0.417228 -0.412998 -0.410495 -0.404309 -0.402589 -0.397786 -0.392123 -0.383390 -0.380161 -0.374841 -0.369277 -0.363703 -0.360253 -0.351250 -0.346253 -0.345152 -0.341191 -0.335355 -0.328568 -0.321731 -0.317655 -0.315099 -0.312419 -0.309434 -0.307803 -0.304760 -0.294320 -0.290467 -0.282607 -0.260055 -0.253572 -0.253345 -0.239002 -0.233482 -0.222213 -0.200136 -0.198168 -0.168268 -0.061426 -0.046971 -0.034331 0.045169 0.053220 0.059277 0.066296 0.077749 0.083644 0.085583 0.092420 0.092993 0.098810 0.103433 0.105415 0.111726 0.112802 0.118090 0.120317 0.125687 0.129139 0.130394 0.136602 0.138375 0.138808 0.143572 0.145350 0.151581 0.153806 0.155687 0.160398 0.162350 0.165256 0.169761 0.172540 0.178712 0.180310 0.182282 0.187535 0.188375 0.194416 0.197469 0.199326 0.203199 0.209553 0.210827 0.214300 0.220851 0.223486 0.227794 0.229407 0.233303 0.243641 0.244159 0.249053 0.254195 0.263658 0.271181 0.272942 0.280511 0.287382 0.293116 0.299951 0.303982 0.309871 0.311870 0.320261 0.322963 0.329395 0.332104 0.340940 0.343177 0.344328 0.349776 0.359399 0.362518 0.364605 0.368735 0.374375 0.377036 0.378902 0.384968 0.387767 0.393181 0.400214 0.402598 0.404339 0.412193 0.413602 0.423578 0.436555 0.438231 0.445689 0.456409 0.456606 0.462407 0.470843 0.477954 0.480288 0.483805 0.489419 0.499983 0.506897 0.518537 0.524586 0.532199 0.549350 0.558710 0.575287 0.590946 0.593995 0.605085 0.609902 0.613312 0.634178 0.639008 0.659754 0.662267 0.688091 0.707480 0.738540 0.753428 0.760425 0.777689 0.802355 0.827682 0.838343 0.845426 0.854914 0.866972 0.876722 0.880791 0.893981 0.899065 0.908000 0.911682 0.929970 0.932031 0.941688 0.945392 0.952386 0.963043 0.968208 0.975489 0.993742 0.997951 1.011734 1.024550 1.029401 1.044669 1.052561 1.053866 1.066098 1.074653 1.091507 1.096756 1.098629 1.118006 1.127207 1.132800 1.140314 1.141576 1.149077 1.151218 1.157738 1.167446 1.174101 1.187645 1.196150 1.215925 1.237925 1.238709 1.258036 1.278573 1.290354 1.317355 1.338485 1.353506 1.406728 1.434925 1.461737 1.484571 1.501276 1.532896 1.574992 1.709162 1.713460 1.758484 1.849695 22.315005 22.457744 22.476508 22.506260 22.521015 22.553704 22.556429 22.567610 22.581826 22.596534 22.620722 22.630594 22.633590 22.654419 22.658951 22.674117 22.679783 22.693954 22.746345 22.778285 31.549397 41.523323 41.526077 41.540581 41.598438 29.114963 29.116470 29.118351 29.118043 22.049263 15.955893 15.959777 15.957035 15.958374 15.958501 15.958412 15.958577 15.954586 15.957322 15.957812 15.957238 15.955401 15.955516 15.956073 15.954386 15.954101 15.956137 15.955825 15.956244 15.955838 2.474729 2.791461 2.392360 2.438096 1.819604 1.474373 1.506795 1.527398 1.498837 1.481929 1.602262 1.632754 1.500827 1.587532 1.670513 1.526754 1.508535 1.611986 1.510404 1.536599 1.498156 1.405723 1.321977 1.443622 0.988314 1.166465 1.259791 1.349041 1.371224 1.380432 1.580259 1.212246 1.212028 1.571468 1.310430 1.246013 1.237797 1.462077 1.321613 1.243262 1.328105 1.464901 1.225462 1.422220 1.377178 1.289750 1.245185 1.393096 1.406147 1.085596 1.386455 1.259326 1.405109 1.180553 1.402520 1.455517 1.467635 1.521968 1.522409 1.595934 2.302353 2.023298 2.000891 1.872018 1.171343 1.744331 2.231294 2.238942 1.672865 1.976058 1.388683 1.783430 2.236126 1.897279 1.712198 1.427305 1.179677 1.432848 1.281090 1.271114 1.191306 1.241170 1.296517 1.322061 1.287044 1.280331 1.449489 1.271129 1.479413 1.239536 1.204406 1.220191 1.232615 1.328129 1.132019 1.447533 1.369252 1.300616 1.339271 1.335375 1.480644 1.421934 1.412927 1.424174 1.309859 1.366703 1.399084 1.294884 1.399031 1.391317 1.487952 1.375384 1.361830 1.445318 1.534404 1.398101 1.449897 1.376685 1.419226 1.596822 1.689219 1.537920 1.580100 1.492671 1.437998 1.550737 1.615021 1.313501 1.619586 1.986881 1.600458 1.515825 1.719977 1.770980 1.809476 1.766132 1.765440 1.847795 1.762466 1.546354 1.722791 1.728606 1.834542 1.855717 1.948740 1.767398 1.655972 1.756379 1.922895 1.947307 1.564775 1.873706 2.115417 2.291135 2.038916 1.763654 2.104854 2.222851 2.242040 2.057525 2.049497 1.939597 2.128673 1.868089 2.031362 2.321056 2.207327 2.219800 2.097289 2.180328 2.189005 2.043828 2.147207 2.042744 1.989424 2.053413 2.032932 2.147271 2.275146 2.045523 2.106919 2.172095 2.555768 2.644719 1.792483 1.988650 2.121169 2.229846 2.800494 2.354618 2.609413 2.550233 2.507867 2.395553 2.638001 2.677184 2.752473 2.734720 2.853155 2.876630 2.772318 2.821167 2.805474 2.855437 2.864300 2.892588 2.910784 2.934805 2.941925 2.892402 2.868999 2.897786 2.991141 2.840669 2.931881 2.969220 2.952010 2.887635 2.906691 2.859447 2.948596 2.805587 2.774045 2.805092 2.702246 2.702626 2.667035 2.686079 2.744407 2.771259 2.634388 2.738593 2.714275 2.736547 2.675481 2.760656 2.653532 2.837741 2.805863 2.814681 2.741860 2.756928 2.719431 2.876498 2.847871 2.805239 3.026828 3.138625 3.209914 3.390688 2.903241 3.060312 3.017597 3.685941 5.140004 5.106975 5.200628 5.465377 57.407143 57.406615 57.401963 57.408738 57.407445 57.407147 57.411909 57.409065 57.404791 57.384694 57.394756 57.387423 57.385571 57.392388 57.390548 57.386746 57.392514 57.395222 57.401337 57.381940 80.071900 105.848365 105.847496 105.845760 105.836390 1.128036452172D+03 PT9340.200S Mon May 1 05:07:03 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13241 0.85935 0.94982 0.89638 1.06975 1.31382 1.02054 0.30221 0.45470 0.22732 1.13240 0.85924 0.94609 0.92380 1.06718 1.15641 1.19148 0.25776 0.36262 0.39146 1.13243 0.85935 0.95005 0.90135 1.12636 0.97330 1.30086 0.35847 0.19250 0.45215 1.13252 0.85914 0.97269 0.86309 1.19297 1.13840 1.04921 0.41619 0.39638 0.22499 1.15942 0.83086 0.83058 0.76432 0.89546 0.92028 1.18902 0.05241 0.07525 0.37304 1.17434 0.81374 0.71713 0.62136 0.86482 0.84819 0.87597 0.00914 0.00862 -0.02036 1.17428 0.81415 0.72430 0.63467 0.84463 0.89231 0.92985 0.08234 0.12895 0.20387 1.17425 0.81414 0.72122 0.66279 0.92256 0.89485 0.85922 0.15266 0.11895 0.14585 1.17442 0.81379 0.75108 0.44335 0.80989 0.84050 0.92074 0.09175 -0.03073 -0.24517 1.17440 0.81415 0.74183 0.63039 0.94980 0.90797 0.72906 0.18990 0.14242 0.07266 1.17440 0.81410 0.73917 0.64757 0.74980 0.90420 0.93201 0.08078 0.13380 0.18581 1.17467 0.81376 0.80138 0.30825 0.78269 0.78812 0.85175 0.10452 0.11045 0.07152 1.17450 0.81399 0.74637 0.56123 0.80431 0.82057 0.90061 0.02127 -0.00303 0.10855 1.17427 0.81413 0.72530 0.63043 0.86214 0.88390 0.92530 0.11180 0.10089 0.20019 1.17433 0.81415 0.73054 0.63985 0.83173 0.89600 0.90320 0.07362 0.09201 0.19297 1.17432 0.81419 0.73323 0.61225 0.82960 0.91222 0.89661 0.03588 0.16064 0.16346 1.17432 0.81417 0.73309 0.61310 0.91560 0.79335 0.92716 0.11919 0.07750 0.18034 1.17436 0.81400 0.75067 0.56003 0.81466 0.87458 0.93031 0.19284 0.10002 0.16480 1.17437 0.81399 0.74932 0.57983 0.80842 0.87327 0.93491 0.17844 0.09099 0.20821 1.17441 0.81415 0.74399 0.61637 0.92425 0.71561 0.94639 0.15020 0.06370 0.17643 1.17441 0.81413 0.74392 0.61573 0.77656 0.90796 0.90133 0.06730 0.16774 0.15249 1.17422 0.81429 0.72548 0.70034 0.92770 0.86285 0.92950 0.22911 0.13189 0.22486 1.17441 0.81411 0.75382 0.53948 0.80420 0.86835 0.93268 0.16386 0.09442 0.11106 1.17441 0.81410 0.75316 0.53898 0.80810 0.86815 0.92829 0.20280 0.09890 0.06644 1.17442 0.81415 0.75480 0.54132 0.81307 0.88116 0.90875 0.20756 0.17539 -0.02601 0.51113 0.25959 0.51083 0.26492 0.50960 0.26020 0.51166 0.27136 0.51309 0.27371 0.51646 0.26689 0.51396 0.29253 0.51646 0.26403 0.51147 0.25909 0.50890 0.26461 0.51313 0.28627 0.51051 0.31694 0.51402 0.23493 0.50888 0.30257 0.51575 0.27973 0.51314 0.26096 0.50940 0.30246 0.51454 0.23303 0.51859 0.22988 0.51593 0.27093 0.51209 0.29669 0.51216 0.29636 0.51599 0.27211 0.50893 0.24860 0.50778 0.27597 0.50841 0.26843 0.51593 0.25547 0.51599 0.25599 0.51563 0.25275 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 O O O O N 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 -0.226303 -0.288441 -0.246814 -0.245576 -0.090639 0.087043 -0.429354 -0.466490 0.430370 -0.352577 -0.361638 0.192884 0.051642 -0.428353 -0.348404 -0.332404 -0.347834 -0.376298 -0.411768 -0.325506 -0.321567 -0.720239 -0.256405 -0.253324 -0.244611 0.229271 0.224245 0.230199 0.216979 0.213204 0.216648 0.193502 0.219513 0.229442 0.226484 0.200603 0.172552 0.251043 0.188551 0.204520 0.225893 0.188140 0.252432 0.251527 0.213146 0.191217 0.191474 0.211902 0.242468 0.216246 0.223159 0.228603 0.228020 0.231626 0.00000 4.47538702e-01 1.47549089e-01 -5.53322050e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1375 0.3750 -0.1406 1.2060 -181.3934 -139.0024 -148.6431 11.5652 -1.4752 0.7639 -25.0471 17.3439 7.7032 11.5652 -1.4752 0.7639 -93.2118 -12.0063 -14.7747 30.1660 24.9354 41.8600 -0.5811 -21.2398 6.0534 10.1774 -10974.4542 -3298.4029 -974.7487 871.3720 -323.1754 172.1944 -67.5125 -41.5542 -113.1672 -2173.4701 -1770.5720 -702.2536 40.0666 -33.8666 100.4353 0 -1133.6701375 8.855E-9 1.334E-5 -18.6218989,12.8947784,5.7271205,8.5984784,-1.0968084,0.5679418 C01 [X(C20H29N1O4)] 0.4475387 0.1475491 -0.0553322 @ -0.000011505 -0.000007034 0.000003199 -0.000018492 -0.000025254 -0.000011936 0.000009373 -0.000015701 0.000009044 0.000002945 0.000006245 -0.000024002 -0.000011939 0.000003589 -0.000011886 -0.000027507 0.000067896 -0.000038092 -0.000002936 0.000024882 0.000011813 -0.000002115 -0.000009377 0.000023635 0.000042007 -0.000041593 0.000035250 0.000013871 -0.000020379 -0.000013462 0.000015971 0.000005643 0.000006487 0.000022838 -0.000017619 0.000028367 0.000033665 0.000035680 0.000010056 -0.000034020 0.000010202 -0.000004996 0.000005316 -0.000019066 0.000015302 0.000006903 -0.000000237 0.000006640 -0.000000259 0.000005928 -0.000002384 -0.000015163 0.000014603 -0.000007724 -0.000027188 0.000037333 -0.000003724 -0.000008708 -0.000008265 0.000000457 -0.000001613 0.000002893 -0.000001547 0.000014911 -0.000009923 -0.000013569 0.000000838 -0.000006250 -0.000005218 0.000006593 -0.000010959 -0.000002816 -0.000003166 -0.000000106 -0.000000047 -0.000005228 0.000003126 -0.000002435 0.000006589 -0.000012500 -0.000000439 -0.000001453 -0.000000979 -0.000005574 -0.000002350 0.000005496 -0.000007095 -0.000005201 0.000012546 0.000007278 -0.000004048 0.000015307 0.000013097 0.000000460 0.000004950 0.000001222 0.000001013 0.000007316 -0.000000818 0.000001190 -0.000009100 0.000006381 0.000007059 -0.000002502 -0.000002029 0.000004059 -0.000003571 -0.000002745 0.000000966 -0.000005597 -0.000004842 -0.000003207 -0.000002326 0.000000784 0.000002971 -0.000009191 -0.000002991 0.000000442 -0.000001809 -0.000001145 -0.000004151 -0.000004625 0.000000785 -0.000000004 -0.000007964 0.000001461 -0.000003532 0.000002407 -0.000001845 0.000002271 -0.000008030 -0.000002867 0.000002884 0.000001643 -0.000004831 0.000004228 -0.000003749 -0.000004912 0.000002326 -0.000005227 -0.000008607 -0.000007377 -0.000006501 -0.000006188 -0.000000658 0.000007459 0.000009115 0.000000620 0.000005502 0.000007223 -0.000001527 -0.000000145 0.000006010 -0.000002447 -0.000002002 -0.000000419 -0.000004251 -0.000001977 -0.000002200 -0.000002268 -0.000001087 -0.000000225 318.2182999999998 AuxInfo=1/0/N:22,25,23,24,18,19,14,7,8,15,16,17,10,11,20,21,13,9,12,6,5,4,1,3,2/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,18.3,19.3,22.1/rA:54OOOO1NCCCC3CCC3CCCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s4s6;s2;s13;s5s14;s5;s5;s9;s9;s3s16;s3s17;s13;s18;s19;s23s24;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000031796 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H29NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2182999999998 0 1 AuxInfo=1/0/N:22,25,23,24,18,19,14,7,8,15,16,17,10,11,20,21,13,9,12,6,5,4,1,3,2/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,18.3,19.3,22.1/rA:54OOOO1NCCCC3CCC3CCCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s4s6;s2;s13;s5s14;s5;s5;s9;s9;s3s16;s3s17;s13;s18;s19;s23s24;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14481.inp" -scrdir="/scratch/" chk=000031796-Freq.chk nprocshared=8 mem=21GB #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 000031796 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000083 0.080979 0.023552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.966400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2325.2271825952 308 716 308 94 94 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 54 54 54 1.00e+00 60 F C20H29NO4 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 0 318.2182999999998 AuxInfo=1/0/N:22,25,23,24,18,19,14,7,8,15,16,17,10,11,20,21,13,9,12,6,5,4,1,3,2/E:(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,18.3,19.3,22.1/rA:54OOOO1NCCCC3CCC3CCCCCC3C3CCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s1s7;s1s8;s2s4s6;s2;s13;s5s14;s5;s5;s9;s9;s3s16;s3s17;s13;s18;s19;s23s24;s7;s7;s8;s8;s10;s10;s11;s11;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370193 0.1277038 0.1043752 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= 109423 LenC2= 18719 LenP2D= 57239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.35D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 298 298 298 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.24631038061 -1133.38936325180 -0.143052871187 -1133.48586032416 -0.096497072358 -1132.62187148006 0.863988844103 -1133.58719383121 -0.965322351155 -1133.65730382754 -0.070109996327 -1133.66875908670 -0.011455259160 -1133.66955752145 -0.000798434753 -1133.66963458879 -0.000077067339 -1133.66964933052 -0.000014741732 -1133.66996639405 -0.000317063526 -1133.66996643863 -0.000000044581 -1133.66996691789 -0.000000479266 -1133.66996721192 -0.000000294029 -1133.66996729785 -0.000000085931 -1133.66996730049 -0.000000002640 -1133.66996730071 -0.000000000218 -1133.66996730071 0.000000000005 -1133.66996730 18 1.128037401589e+03 -7.293517544701e+03 2.706582993217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297229. IVT= 308078 IEndB= 308078 NGot= 2818572288 MDV= 1686026720 LenX= 1686026720 LenY= 1685931415 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147004888. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 2.98D+02 5.61D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.04D+02 2.34D+00. 162 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 3.06D-01 4.83D-02. 162 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 7.44D-05 5.78D-04. 88 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.03D-08 6.56D-06. 5 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 6.88D-13 5.78D-08. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 6.28D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 743 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.847 23.148 233.319 5.500 -1.464 197.088 358.814 47.315 375.774 18.971 1.841 411.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6113.800S Mon May 1 05:20:05 2017 -18.80736 -18.76511 -18.75547 -18.75472 -13.99229 -10.03176 -9.96736 -9.94209 -9.93998 -9.93730 -9.93591 -9.93520 -9.92722 -9.92043 -9.91904 -9.91768 -9.91437 -9.91363 -9.91332 -9.91244 -9.91025 -9.90314 -9.90245 -9.90006 -9.89813 -1.01048 -0.93366 -0.92882 -0.92669 -0.83818 -0.79193 -0.75499 -0.73193 -0.69591 -0.69313 -0.68095 -0.67746 -0.67352 -0.62248 -0.61449 -0.58455 -0.58188 -0.57405 -0.55029 -0.54456 -0.53644 -0.51739 -0.50136 -0.49594 -0.47709 -0.44908 -0.44321 -0.43318 -0.42214 -0.42103 -0.42013 -0.41723 -0.41300 -0.41049 -0.40430 -0.40259 -0.39778 -0.39212 -0.38339 -0.38016 -0.37484 -0.36928 -0.36370 -0.36025 -0.35125 -0.34626 -0.34515 -0.34119 -0.33535 -0.32856 -0.32173 -0.31766 -0.31510 -0.31242 -0.30943 -0.30780 -0.30476 -0.29432 -0.29046 -0.28261 -0.26004 -0.25357 -0.25335 -0.23899 -0.23348 -0.22221 -0.20014 -0.19817 -0.16827 -0.06141 -0.04696 -0.03433 0.04520 0.05323 0.05929 0.06631 0.07775 0.08364 0.08559 0.09242 0.09299 0.09881 0.10345 0.10542 0.11175 0.11281 0.11809 0.12034 0.12569 0.12914 0.13040 0.13660 0.13837 0.13881 0.14356 0.14536 0.15158 0.15381 0.15571 0.16040 0.16233 0.16525 0.16976 0.17254 0.17871 0.18033 0.18228 0.18753 0.18838 0.19442 0.19748 0.19933 0.20319 0.20956 0.21083 0.21430 0.22085 0.22349 0.22781 0.22941 0.23330 0.24365 0.24417 0.24906 0.25419 0.26367 0.27119 0.27294 0.28054 0.28737 0.29312 0.29992 0.30400 0.30987 0.31185 0.32027 0.32299 0.32939 0.33212 0.34096 0.34318 0.34434 0.34977 0.35941 0.36248 0.36463 0.36875 0.37439 0.37705 0.37893 0.38499 0.38775 0.39319 0.40021 0.40261 0.40435 0.41221 0.41363 0.42361 0.43659 0.43824 0.44571 0.45646 0.45662 0.46241 0.47085 0.47797 0.48031 0.48381 0.48944 0.50000 0.50692 0.51864 0.52466 0.53225 0.54943 0.55873 0.57534 0.59099 0.59397 0.60512 0.60994 0.61336 0.63420 0.63902 0.65970 0.66230 0.68809 0.70750 0.73855 0.75346 0.76044 0.77772 0.80240 0.82767 0.83837 0.84544 0.85495 0.86698 0.87673 0.88080 0.89397 0.89908 0.90802 0.91169 0.92998 0.93204 0.94169 0.94540 0.95240 0.96306 0.96822 0.97549 0.99375 0.99796 1.01173 1.02456 1.02941 1.04467 1.05257 1.05387 1.06609 1.07464 1.09148 1.09676 1.09862 1.11801 1.12720 1.13281 1.14032 1.14158 1.14907 1.15122 1.15773 1.16745 1.17411 1.18764 1.19616 1.21593 1.23793 1.23872 1.25804 1.27856 1.29035 1.31735 1.33850 1.35354 1.40673 1.43494 1.46172 1.48457 1.50128 1.53289 1.57500 1.70916 1.71346 1.75848 1.84978 22.31502 22.45775 22.47653 22.50626 22.52101 22.55371 22.55643 22.56761 22.58183 22.59654 22.62072 22.63059 22.63359 22.65443 22.65895 22.67412 22.67979 22.69396 22.74635 22.77830 31.54940 41.52334 41.52608 41.54059 41.59846 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 O O O O N 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 -0.226309 -0.288644 -0.246836 -0.245615 -0.090564 0.087153 -0.429785 -0.466943 0.431253 -0.352371 -0.361484 0.193294 0.051480 -0.428230 -0.348406 -0.332326 -0.347894 -0.376603 -0.412134 -0.325589 -0.321468 -0.720137 -0.256449 -0.253278 -0.244604 0.229310 0.224301 0.230260 0.217062 0.213143 0.216627 0.193462 0.219512 0.229426 0.226497 0.200604 0.172567 0.250888 0.188492 0.204516 0.225885 0.188157 0.252502 0.251527 0.213166 0.191222 0.191442 0.211905 0.242401 0.216257 0.223146 0.228636 0.227995 0.231584 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 O O O O N C C C C C C C C C C C C C C C C C C C C -0.226309 -0.288644 -0.246836 -0.245615 -0.090564 0.087153 0.023825 -0.019621 0.431253 0.077399 0.051489 0.193294 0.280906 -0.001130 0.075049 0.060682 0.066148 -0.124101 -0.160607 0.078799 0.081879 -0.038333 -0.027813 -0.025283 -0.013020 0.00000 4.30421083e-01 -1.84806008e-01 7.60994046e-02 2.43847312e+02 2.31477677e+01 2.33319013e+02 5.49961492e+00 -1.46419316e+00 1.97088069e+02 -17.9449 -8.7285 -5.5449 -0.0003 -0.0003 0.0002 6.4639 14.5891 20.8750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9120 11.5915 20.5618 39.2177 44.1178 57.1665 77.6045 88.5681 101.9823 118.6197 132.1133 139.6488 168.9508 194.7360 202.3287 211.2760 229.6381 236.9154 259.1893 276.9019 289.7839 303.7153 310.9326 342.4324 369.3765 390.3263 393.0614 403.4138 411.0726 439.4247 464.5842 477.8031 481.9411 494.7356 509.0690 531.7527 561.0126 602.3732 616.9440 631.9979 695.3701 707.1518 748.0195 756.1394 765.9204 781.1813 798.1430 804.2105 810.2934 814.8805 840.8681 856.0462 883.3180 894.8566 906.4046 917.2955 923.8563 935.8893 969.7226 980.1909 990.2367 992.8798 997.8349 1009.6848 1021.7266 1027.1673 1030.9502 1036.3187 1041.1711 1051.6999 1064.7548 1074.4130 1082.0683 1089.8657 1097.7957 1105.5146 1124.0552 1136.7948 1144.1886 1151.0448 1157.6446 1159.2035 1173.7969 1186.7460 1191.2252 1191.5802 1199.1074 1216.3123 1245.8672 1249.0801 1267.7486 1268.6642 1278.1979 1286.3375 1292.0507 1302.7032 1317.6138 1322.1567 1325.7711 1332.2879 1341.8366 1342.9261 1346.0415 1350.4800 1367.1556 1371.2239 1372.3397 1378.3730 1385.7743 1396.8561 1432.5568 1435.0529 1443.8524 1444.8950 1449.7186 1452.3821 1453.5690 1457.2899 1462.4699 1464.9118 1467.3679 1475.2950 1481.5844 1483.1839 1588.4871 1604.2470 1613.0926 2829.9824 2851.5668 2866.9403 2930.2519 2952.2301 2956.3560 2961.9263 2987.5950 2992.0043 3000.5927 3008.9472 3015.8108 3026.0393 3033.1015 3035.7538 3060.7483 3071.8398 3074.8474 3076.2026 3078.0774 3081.2817 3081.4021 3086.4862 3097.3150 3121.9494 3128.8418 3141.8297 3155.5456 3166.6075 3.0655 5.0855 5.2415 5.7750 3.8842 3.8658 5.0921 4.7658 3.5859 3.5545 3.4468 3.4795 2.9433 2.0396 2.2913 1.7311 3.1764 1.8467 3.9421 5.5790 2.8085 2.4392 2.4679 4.0380 2.8743 1.8880 2.4064 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