Gaussian 09 GINC-KIMIK2031 CBGUSER 000063052 EM64L-G09RevD.01 2-Jun-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 349.22740319999974 0 1 AuxInfo=1/0/N:22,23,18,19,17,26,24,12,25,13,14,20,27,9,8,15,21,16,7,10,11,1,6,5,3,4,2/CRV:6.3,7.3,9.3,12.3,13.3,17.3,24.1,26.1/rA:55FOOO1O1NCCCCCCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s6s11;s14;s16;s16;s20;s24;s5s25s26;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10905.inp" -scrdir="/scratch/" chk=000063052.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063052 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 19 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 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 18.9984033 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 22 22 22 23 23 23 24 24 25 25 26 26 10 11 49 15 51 21 27 21 54 55 8 11 13 18 9 12 28 10 17 29 15 16 14 21 14 30 31 15 32 33 22 34 35 20 23 24 19 36 37 38 39 40 20 41 42 25 43 44 45 46 47 48 26 50 27 52 27 53 1.3864 1.4235 0.9697 1.4191 0.9722 1.2286 1.2263 1.3749 1.0149 1.0118 1.5443 1.5575 1.5427 1.554 1.5367 1.5285 1.1024 1.5674 1.54 1.0946 1.5581 1.5797 1.5587 1.501 1.552 1.0965 1.0952 1.5461 1.0956 1.0944 1.5259 1.0979 1.0971 1.5335 1.5461 1.5221 1.5241 1.0964 1.0981 1.0944 1.0959 1.0915 1.5073 1.0961 1.0967 1.3422 1.0949 1.0947 1.0951 1.0939 1.0946 1.0983 1.3366 1.0878 1.4771 1.0849 1.4742 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 11 15 21 21 54 8 8 8 11 11 13 7 7 7 9 9 12 8 8 8 10 10 17 1 1 1 9 9 15 2 2 2 7 7 14 8 8 8 14 14 30 7 7 7 15 15 32 11 11 11 12 12 22 3 3 3 10 10 13 10 10 10 20 20 23 9 9 9 19 19 36 7 7 7 38 38 39 17 17 17 20 20 41 16 16 19 4 4 6 14 14 14 43 43 44 16 16 16 46 46 47 16 16 26 20 20 27 24 24 27 5 5 25 2 3 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 49 51 54 55 55 11 13 18 13 18 18 9 12 28 12 28 28 10 17 29 17 29 29 9 15 16 15 16 16 7 14 21 14 21 21 14 30 31 30 31 31 15 32 33 32 33 33 12 22 34 22 34 34 10 13 35 13 35 35 20 23 24 23 24 24 19 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 19 25 25 6 11 11 43 44 45 44 45 45 46 47 48 47 48 48 26 50 50 27 52 52 27 53 53 25 26 26 110.1014 107.6556 119.9756 124.4918 115.3896 99.2801 107.3694 113.3125 116.026 109.9875 110.4885 113.4723 103.7859 108.4053 118.7718 106.2098 105.6351 109.1016 110.3418 109.3613 111.1798 109.5813 107.2426 105.6539 104.4396 105.5521 112.0567 112.0278 116.0226 110.5387 111.8384 104.5228 103.6126 113.7148 112.8229 104.5985 110.9229 111.445 110.0679 112.5095 107.3435 113.2595 110.8675 110.4259 106.8574 107.46 107.7283 105.6361 115.2296 110.6751 111.5544 106.5162 106.944 111.6621 109.8007 107.3062 113.3871 108.8376 105.4808 107.4223 114.078 110.1783 107.9489 111.1437 106.0952 112.2774 110.0216 109.8689 108.5584 109.3021 106.6434 112.7434 110.7624 113.1728 106.8668 105.9752 106.9054 110.3657 110.1304 108.8409 109.8209 111.4367 106.1596 115.9733 123.7775 120.2108 124.1113 122.0988 113.7837 111.6354 110.7266 110.5114 108.2666 107.6703 107.8922 112.674 112.7112 110.9762 107.4185 106.8711 105.7701 125.3407 117.538 117.1026 121.4348 121.7917 116.7673 120.4907 121.36 118.1462 121.1156 121.1035 117.7802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 49 49 49 51 51 51 54 54 55 55 11 11 11 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 13 13 13 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 1 1 1 9 9 9 16 16 16 1 1 1 9 9 9 15 15 15 2 2 2 7 7 7 21 21 21 2 2 7 7 14 14 8 8 8 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 11 11 11 12 12 12 34 34 34 10 10 23 23 24 24 10 10 10 20 20 20 24 24 24 10 10 20 20 23 23 9 9 9 36 36 36 37 37 37 17 17 41 41 42 42 16 16 19 19 16 16 50 50 20 20 52 52 24 24 53 53 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 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 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 15 15 15 21 21 21 21 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 14 21 10 13 35 4 11 4 11 9 12 28 9 12 28 9 12 28 2 14 21 2 14 21 2 14 21 15 32 33 15 32 33 15 32 33 38 39 40 38 39 40 38 39 40 10 17 29 10 17 29 10 17 29 14 30 31 14 30 31 14 30 31 1 15 16 1 15 16 1 15 16 19 36 37 19 36 37 19 36 37 3 13 35 3 13 35 3 13 35 20 23 24 20 23 24 20 23 24 12 22 34 12 22 34 12 22 34 4 6 4 6 4 6 11 22 34 11 22 34 11 22 34 3 10 35 3 10 35 3 10 35 43 44 45 43 44 45 43 44 45 19 25 19 25 19 25 46 47 48 46 47 48 46 47 48 26 50 26 50 26 50 20 41 42 20 41 42 20 41 42 16 25 16 25 16 25 27 52 27 52 27 53 27 53 5 26 5 26 5 25 5 25 66.422 -178.6862 -56.3101 -104.6786 128.6701 14.5078 -0.273 178.8302 175.1744 -5.7225 177.7155 47.4107 -64.5586 -61.1565 168.5387 56.5694 61.1289 -69.1759 178.8548 77.3877 -42.5758 -165.4146 -37.2207 -157.1841 79.977 -163.526 76.5105 -46.3284 55.1353 -64.9745 175.7038 165.0591 44.9492 -74.3724 -68.8882 171.002 51.6803 67.6789 -172.626 -52.5892 -42.4167 77.2784 -162.6849 -171.7877 -52.0926 67.9441 59.9531 -177.6236 -59.89 -177.7147 -55.2914 62.4422 -59.0403 63.383 -178.8834 -33.8696 84.7628 -155.6955 -160.927 -42.2946 77.2471 80.1006 -161.267 -41.7253 61.6968 -51.4415 176.1371 -60.2215 -173.3598 54.2188 -178.5961 68.2656 -64.1558 -175.2532 63.7259 -53.3917 -54.0589 -175.0797 67.8027 65.7161 -55.3048 -172.4224 169.7285 -65.5989 51.4537 -76.3829 48.2898 165.3423 54.019 178.6916 -64.2559 61.6246 -178.7718 -59.5802 -52.8781 66.7255 -174.0829 176.7064 -63.69 55.5016 -96.2739 27.3413 148.8187 22.7997 146.4149 -92.1077 146.2262 -90.1586 31.3188 -122.6096 58.2669 116.7507 -62.3728 -0.8793 179.9972 6.5157 -119.3908 124.2522 -112.6951 121.3984 5.0414 127.6399 1.7334 -114.6236 74.6116 -51.0609 -170.061 -163.0193 71.3083 -47.6918 -47.6247 -173.2971 67.7028 -62.5148 58.1902 177.6811 57.9147 178.6196 -61.8895 174.0107 -65.2844 54.2065 55.5834 -122.1604 -67.8609 114.3953 176.1799 -1.5639 -45.0206 76.7519 -164.8239 74.2857 -163.9418 -45.5176 -166.4985 -44.726 73.6982 120.501 -61.1213 1.5445 179.9223 -115.5517 62.8261 53.9231 -67.4958 176.5101 175.7817 54.3628 -61.6313 -68.2608 170.3203 54.3262 -56.8169 121.013 64.7855 -117.3846 -177.8696 -0.0397 0.2492 179.3165 -177.4036 1.6637 -0.1837 179.1691 -178.5678 0.785 -179.0463 1.2647 1.8417 -177.8474 179.0125 -1.2984 -0.3608 179.3283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20909 LenP2D= 65635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.20D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00202 0.00281 0.00303 0.00329 0.00433 0.00472 0.00545 0.00591 0.00683 0.00831 0.00880 0.01252 0.01475 0.01617 0.01657 0.01707 0.01806 0.01973 0.02093 0.02181 0.02231 0.02547 0.02684 0.02980 0.03423 0.03536 0.03676 0.03784 0.03980 0.04049 0.04276 0.04309 0.04557 0.04615 0.04735 0.04857 0.04950 0.05022 0.05219 0.05274 0.05296 0.05309 0.05389 0.05487 0.05563 0.05573 0.05656 0.05737 0.05790 0.05933 0.06274 0.06659 0.06737 0.06938 0.07032 0.07267 0.07734 0.07965 0.08255 0.08320 0.08412 0.08588 0.08909 0.09250 0.09441 0.09966 0.11000 0.11497 0.12303 0.12815 0.13480 0.14288 0.14375 0.14976 0.15441 0.15550 0.15749 0.15934 0.15947 0.15978 0.15991 0.16001 0.16023 0.16025 0.16051 0.16088 0.16328 0.16362 0.16565 0.17619 0.17757 0.18076 0.18952 0.19598 0.20139 0.21390 0.22506 0.23146 0.23322 0.24195 0.24892 0.25378 0.25790 0.26066 0.26562 0.26862 0.26944 0.27404 0.27913 0.28217 0.28662 0.28897 0.28950 0.29235 0.29578 0.29703 0.29946 0.30365 0.31523 0.33300 0.33505 0.33710 0.33888 0.33912 0.34012 0.34043 0.34049 0.34081 0.34106 0.34118 0.34150 0.34160 0.34226 0.34250 0.34284 0.34322 0.34373 0.34424 0.34508 0.34592 0.34676 0.35030 0.35190 0.35415 0.35532 0.38082 0.40557 0.42199 0.43032 0.45327 0.45997 0.50634 0.52495 0.53550 0.54140 0.58343 0.81005 0.91012 RFO step: Lambda=-1.39676290D-06. 1 2 3 0.00171698 0.00000293 0.00000000 0.00000249 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 2.83251 2.80668 1.87177 2.79759 1.87074 2.39676 2.41295 2.60697 1.92556 1.93020 2.94776 2.98824 2.91681 2.93403 2.91419 2.92486 2.09493 2.93935 2.93079 2.09326 2.95129 2.99752 2.97126 2.93149 2.96955 2.09179 2.08824 2.92961 2.08658 2.09991 2.91609 2.08789 2.09665 2.89768 2.97313 2.86890 2.93300 2.08979 2.09014 2.08256 2.08861 2.08122 2.86364 2.09696 2.08774 2.58319 2.09605 2.09274 2.08682 2.08407 2.07758 2.08618 2.57226 2.07493 2.79271 2.07335 2.80350 2.07155 1.89574 1.88703 2.08356 2.07061 2.12465 1.73053 1.87793 1.97670 2.00422 1.91704 1.94817 1.97979 1.81712 1.84420 2.07525 1.86055 1.87251 1.91239 1.93215 1.90767 1.92673 1.87657 1.90740 1.83755 1.75902 1.82013 2.02086 1.96574 2.02302 1.85602 1.96462 1.89459 1.80453 1.98425 1.95767 1.82413 1.94180 1.95361 1.93248 1.94208 1.87105 1.97699 1.89478 1.94661 1.88355 1.88970 1.86814 1.84675 1.98981 1.84106 1.98147 1.92258 1.87720 1.89082 1.96388 1.89058 1.98628 1.85154 1.87526 1.86230 1.96051 1.92876 1.88955 1.97236 1.85197 1.98231 1.90362 1.88841 1.91018 1.90019 1.87615 1.96149 1.93007 1.93254 1.85630 1.89970 1.88043 1.94804 1.90001 1.91780 1.91420 1.92004 1.86163 2.02086 2.12739 2.13493 2.15019 2.14322 1.98945 1.95959 1.95762 1.91614 1.90714 1.85316 1.86492 1.95617 1.92477 1.89359 1.88881 1.88659 1.91335 2.16231 2.01322 2.10523 2.14919 2.11087 2.02308 2.12265 2.12859 2.03190 2.12857 2.12295 2.03163 -2.58523 -0.62117 1.55666 2.83504 0.62355 -1.44696 0.01347 3.12808 3.05659 -0.11198 3.10240 0.82118 -1.14887 -1.08942 2.91255 0.94250 1.07223 -1.20899 3.10415 1.31992 -0.75252 -2.87955 -0.67551 -2.74795 1.40820 -2.88806 1.32269 -0.80434 0.97927 -1.11254 3.11649 2.88705 0.79524 -1.25891 -1.19963 2.99175 0.93760 1.09804 -3.11363 -1.03059 -0.81871 1.25280 -2.94734 -3.06243 -0.99091 1.09213 0.98877 3.11786 -1.06343 3.13342 -1.02068 1.08122 -1.03351 1.09557 -3.08572 -0.57204 1.51419 -2.67602 -2.79540 -0.70917 1.38381 1.37758 -2.81937 -0.72640 1.13592 -0.78972 3.10849 -0.99640 -2.92205 0.97617 -3.07570 1.28184 -1.10313 -3.00541 1.14225 -0.89361 -0.88475 -3.02028 1.22705 1.17573 -0.95980 -2.99566 2.84006 -1.24466 0.81341 -1.47165 0.72681 2.78488 0.88832 3.08678 -1.13834 0.98631 3.05428 -1.16438 -0.99692 1.07105 3.13558 2.90228 -1.31294 0.75160 -1.57567 0.61429 2.66989 0.41994 2.60990 -1.61770 2.56470 -1.52853 0.52707 -2.76870 0.39976 1.45287 -1.66186 -0.58678 2.58168 0.08646 -2.10862 2.06826 -2.00604 2.08206 -0.02424 2.19811 0.00303 -2.10328 1.33376 -0.82560 -2.86996 -2.85122 1.27261 -0.77175 -0.83478 -2.99414 1.24469 -1.20026 0.95526 3.02582 0.91652 3.07205 -1.14058 3.04821 -1.07945 0.99111 0.98318 -2.16101 -1.13062 2.00837 3.10649 -0.03770 -1.00761 1.09795 -3.08945 1.04423 -3.13340 -1.03761 -3.11694 -1.01139 1.08440 2.12868 -1.08743 0.04326 3.11033 -2.02480 1.04227 0.85099 -1.26441 2.98593 2.98289 0.86749 -1.16536 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0.00008 0.00149 0.00257 -0.00095 0.00001 -0.00053 -0.00090 0.00006 -0.00048 -0.00080 0.00016 -0.00038 -0.00004 -0.00010 0.00060 -0.00010 -0.00017 0.00054 -0.00076 -0.00083 -0.00013 0.00034 0.00032 -0.00006 0.00043 0.00042 0.00004 0.00092 0.00091 0.00053 0.00103 0.00068 0.00074 0.00128 0.00093 0.00100 0.00087 0.00051 0.00058 -0.00021 -0.00036 -0.00080 -0.00086 -0.00101 -0.00145 -0.00041 -0.00056 -0.00100 0.00012 -0.00002 -0.00005 0.00070 0.00056 0.00053 0.00031 0.00017 0.00014 0.00030 0.00137 0.00012 0.00058 0.00165 0.00040 0.00077 0.00184 0.00059 -0.00127 -0.00106 -0.00145 -0.00138 -0.00117 -0.00156 -0.00114 -0.00093 -0.00132 -0.00081 -0.00060 -0.00043 -0.00177 -0.00157 -0.00139 -0.00058 -0.00038 -0.00020 0.00019 0.00054 0.00019 0.00078 0.00113 0.00078 -0.00053 -0.00018 -0.00053 0.00002 0.00056 0.00054 0.00017 0.00071 0.00070 0.00046 0.00100 0.00099 -0.00031 -0.00139 -0.00103 -0.00211 -0.00072 -0.00180 -0.00023 -0.00105 -0.00036 0.00015 -0.00067 0.00002 0.00012 -0.00070 -0.00001 0.00145 0.00088 0.00107 0.00163 0.00106 0.00125 0.00161 0.00104 0.00123 -0.00290 -0.00268 -0.00263 -0.00242 -0.00220 -0.00216 -0.00317 -0.00295 -0.00291 -0.00067 0.00000 -0.00068 -0.00001 -0.00042 0.00025 -0.00225 -0.00219 -0.00240 -0.00205 -0.00200 -0.00221 -0.00224 -0.00218 -0.00239 0.00005 -0.00004 -0.00011 -0.00019 -0.00022 -0.00031 0.00140 0.00165 0.00159 0.00131 0.00156 0.00150 0.00139 0.00165 0.00158 -0.00051 -0.00119 -0.00101 -0.00168 -0.00075 -0.00142 -0.00011 -0.00033 0.00061 0.00039 -0.00020 -0.00014 -0.00015 -0.00009 -0.00015 -0.00019 0.00006 0.00002 0.00031 0.00034 0.00025 0.00029 2.83341 2.80665 1.87194 2.79808 1.87043 2.39685 2.41286 2.60694 1.92552 1.93009 2.94760 2.98839 2.91696 2.93357 2.91377 2.92487 2.09499 2.93912 2.93072 2.09348 2.95142 2.99746 2.97182 2.93187 2.96936 2.09176 2.08826 2.92960 2.08656 2.09997 2.91635 2.08788 2.09652 2.89779 2.97333 2.86864 2.93301 2.08978 2.09006 2.08266 2.08865 2.08114 2.86372 2.09690 2.08772 2.58310 2.09614 2.09271 2.08681 2.08415 2.07762 2.08607 2.57229 2.07482 2.79276 2.07338 2.80352 2.07157 1.89573 1.88725 2.08385 2.07100 2.12420 1.73060 1.87795 1.97600 2.00423 1.91712 1.94861 1.97975 1.81713 1.84419 2.07453 1.86092 1.87299 1.91244 1.93191 1.90786 1.92671 1.87694 1.90707 1.83696 1.75824 1.82021 2.02135 1.96586 2.02337 1.85621 1.96468 1.89468 1.80436 1.98494 1.95688 1.82430 1.94142 1.95384 1.93244 1.94204 1.87111 1.97661 1.89510 1.94681 1.88359 1.88950 1.86820 1.84665 1.99043 1.84118 1.98164 1.92210 1.87685 1.89120 1.96362 1.89028 1.98662 1.85111 1.87547 1.86236 1.96034 1.92901 1.88988 1.97220 1.85165 1.98168 1.90387 1.88874 1.91022 1.90019 1.87621 1.96135 1.93011 1.93272 1.85607 1.89990 1.88037 1.94782 1.89969 1.91802 1.91428 1.92018 1.86174 2.02097 2.12757 2.13464 2.15003 2.14277 1.99008 1.95962 1.95779 1.91615 1.90719 1.85293 1.86486 1.95642 1.92374 1.89401 1.88929 1.88637 1.91347 2.16234 2.01371 2.10471 2.14917 2.11065 2.02332 2.12281 2.12838 2.03195 2.12865 2.12307 2.03143 -2.58543 -0.62143 1.55548 2.82774 0.61571 -1.45472 0.01248 3.12817 3.05808 -0.10942 3.10145 0.82119 -1.14939 -1.09032 2.91261 0.94202 1.07143 -1.20883 3.10377 1.31988 -0.75263 -2.87895 -0.67561 -2.74812 1.40874 -2.88882 1.32186 -0.80447 0.97961 -1.11222 3.11643 2.88748 0.79566 -1.25888 -1.19870 2.99266 0.93812 1.09907 -3.11295 -1.02984 -0.81743 1.25373 -2.94635 -3.06156 -0.99039 1.09271 0.98856 3.11750 -1.06423 3.13256 -1.02169 1.07977 -1.03392 1.09501 -3.08672 -0.57192 1.51417 -2.67607 -2.79470 -0.70861 1.38434 1.37789 -2.81920 -0.72626 1.13623 -0.78835 3.10862 -0.99582 -2.92040 0.97657 -3.07493 1.28368 -1.10254 -3.00667 1.14119 -0.89506 -0.88613 -3.02146 1.22549 1.17459 -0.96074 -2.99698 2.83926 -1.24526 0.81298 -1.47342 0.72524 2.78348 0.88773 3.08640 -1.13854 0.98650 3.05481 -1.16419 -0.99614 1.07217 3.13636 2.90175 -1.31312 0.75107 -1.57565 0.61485 2.67043 0.42011 2.61061 -1.61700 2.56516 -1.52752 0.52805 -2.76901 0.39837 1.45184 -1.66397 -0.58750 2.57988 0.08624 -2.10967 2.06790 -2.00589 2.08139 -0.02422 2.19823 0.00232 -2.10329 1.33521 -0.82472 -2.86889 -2.84959 1.27367 -0.77050 -0.83317 -2.99310 1.24592 -1.20316 0.95259 3.02319 0.91410 3.06985 -1.14274 3.04504 -1.08240 0.98820 0.98251 -2.16101 -1.13131 2.00835 3.10607 -0.03745 -1.00986 1.09576 -3.09185 1.04218 -3.13539 -1.03982 -3.11918 -1.01356 1.08201 2.12873 -1.08748 0.04316 3.11014 -2.02502 1.04196 0.85239 -1.26276 2.98751 2.98420 0.86905 -1.16386 -1.25278 2.91525 0.88234 -0.93176 2.21177 1.17488 -1.96477 -3.06564 0.07790 0.02369 -3.12794 -3.11996 0.01159 -0.03382 3.09707 -3.09709 0.03379 3.13980 -0.01003 0.00779 3.14114 -3.13517 0.01464 0.01657 -3.11681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000041 0.008521 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.339841e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 22 22 22 23 23 23 24 24 25 25 26 26 10 11 49 15 51 21 27 21 54 55 8 11 13 18 9 12 28 10 17 29 15 16 14 21 14 30 31 15 32 33 22 34 35 20 23 24 19 36 37 38 39 40 20 41 42 25 43 44 45 46 47 48 26 50 27 52 27 53 1.4989 1.4852 0.9905 1.4804 0.99 1.2683 1.2769 1.3796 1.019 1.0214 1.5599 1.5813 1.5435 1.5526 1.5421 1.5478 1.1086 1.5554 1.5509 1.1077 1.5618 1.5862 1.5723 1.5513 1.5714 1.1069 1.105 1.5503 1.1042 1.1112 1.5431 1.1049 1.1095 1.5334 1.5733 1.5182 1.5521 1.1059 1.1061 1.102 1.1052 1.1013 1.5154 1.1097 1.1048 1.367 1.1092 1.1074 1.1043 1.1028 1.0994 1.104 1.3612 1.098 1.4778 1.0972 1.4836 1.0962 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 11 15 21 21 54 8 8 8 11 11 13 7 7 7 9 9 12 8 8 8 10 10 17 1 1 1 9 9 15 2 2 2 7 7 14 8 8 8 14 14 30 7 7 7 15 15 32 11 11 11 12 12 22 3 3 3 10 10 13 10 10 10 20 20 23 9 9 9 19 19 36 7 7 7 38 38 39 17 17 17 20 20 41 16 16 19 4 4 6 14 14 14 43 43 44 16 16 16 46 46 47 16 16 26 20 20 27 24 24 27 5 5 25 2 3 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 49 51 54 55 55 11 13 18 13 18 18 9 12 28 12 28 28 10 17 29 17 29 29 9 15 16 15 16 16 7 14 21 14 21 21 14 30 31 30 31 31 15 32 33 32 33 33 12 22 34 22 34 34 10 13 35 13 35 35 20 23 24 23 24 24 19 36 37 36 37 37 38 39 40 39 40 40 20 41 42 41 42 42 19 25 25 6 11 11 43 44 45 44 45 45 46 47 48 47 48 48 26 50 50 27 52 52 27 53 53 25 26 26 108.6178 108.1189 119.3791 118.6372 121.7338 99.1522 107.5977 113.2564 114.8331 109.8383 111.622 113.4335 104.1135 105.6646 118.9032 106.6017 107.2867 109.5716 110.7039 109.3013 110.3935 107.5194 109.2862 105.2836 100.7844 104.2858 115.7868 112.6289 115.9103 106.342 112.5645 108.5522 103.392 113.6894 112.1665 104.515 111.2571 111.9338 110.723 111.2731 107.2031 113.2733 108.563 111.5328 107.9197 108.2721 107.0365 105.8112 114.0079 105.4848 113.5301 110.1557 107.5558 108.3361 112.522 108.3221 113.8052 106.0854 107.4442 106.7018 112.3291 110.5099 108.263 113.0078 106.1099 113.5781 109.0695 108.198 109.4453 108.8731 107.4956 112.385 110.585 110.7266 106.3583 108.8448 107.7407 111.6147 108.8626 109.8819 109.6755 110.0101 106.6638 115.7867 121.8905 122.3226 123.1967 122.7972 113.9871 112.276 112.1632 109.7867 109.2711 106.1784 106.8519 112.0804 110.2811 108.4948 108.2208 108.0934 109.6269 123.8912 115.3493 120.6208 123.1396 120.9441 115.9141 121.6188 121.9595 116.4191 121.9582 121.6361 116.4041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 49 49 49 51 51 51 54 54 55 55 11 11 11 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 11 11 11 13 13 13 7 7 7 12 12 12 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 17 17 17 29 29 29 8 8 8 10 10 10 29 29 29 1 1 1 9 9 9 16 16 16 1 1 1 9 9 9 15 15 15 2 2 2 7 7 7 21 21 21 2 2 7 7 14 14 8 8 8 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 11 11 11 12 12 12 34 34 34 10 10 23 23 24 24 10 10 10 20 20 20 24 24 24 10 10 20 20 23 23 9 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20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 14 21 10 13 35 4 11 4 11 9 12 28 9 12 28 9 12 28 2 14 21 2 14 21 2 14 21 15 32 33 15 32 33 15 32 33 38 39 40 38 39 40 38 39 40 10 17 29 10 17 29 10 17 29 14 30 31 14 30 31 14 30 31 1 15 16 1 15 16 1 15 16 19 36 37 19 36 37 19 36 37 3 13 35 3 13 35 3 13 35 20 23 24 20 23 24 20 23 24 12 22 34 12 22 34 12 22 34 4 6 4 6 4 6 11 22 34 11 22 34 11 22 34 3 10 35 3 10 35 3 10 35 43 44 45 43 44 45 43 44 45 19 25 19 25 19 25 46 47 48 46 47 48 46 47 48 26 50 26 50 26 50 20 41 42 20 41 42 20 41 42 16 25 16 25 16 25 27 52 27 52 27 53 27 53 5 26 5 26 5 25 5 -148.123 -35.5902 89.1899 162.4358 35.7267 -82.9047 0.7719 179.2258 175.1298 -6.4163 177.7542 47.05 -65.8253 -62.4192 166.8766 54.0013 61.4343 -69.2699 177.8548 75.6257 -43.1163 -164.9863 -38.704 -157.446 80.6841 -165.4735 75.7845 -46.0854 56.1078 -63.7441 178.5616 165.4158 45.5639 -72.1304 -68.7335 171.4146 53.7204 62.9132 -178.3977 -59.0484 -46.9087 71.7804 -168.8703 -175.464 -56.7749 62.5744 56.6523 178.6399 -60.9303 179.532 -58.4804 61.9493 -59.216 62.7716 -176.7986 -32.7757 86.7568 -153.3246 -160.1648 -40.6323 79.2863 78.9294 -161.5381 -41.6195 65.0835 -45.2478 178.1034 -57.0897 -167.421 55.9302 -176.2247 73.444 -63.2048 -172.1971 65.4461 -51.1999 -50.6925 -173.0494 70.3046 67.3641 -54.9927 -171.6387 162.7236 -71.3138 46.6048 -84.3195 41.6431 159.5617 50.8968 176.8594 -65.222 56.5114 174.9971 -66.7139 -57.1193 61.3665 179.6555 166.2885 -75.2257 43.0632 -90.279 35.1964 152.9732 24.0606 149.536 -92.6872 146.9465 -87.5781 30.1987 -158.6347 22.9044 83.2432 -95.2177 -33.6198 147.9193 4.9541 -120.815 118.5026 -114.9376 119.2934 -1.3891 125.9425 0.1734 -120.509 76.4187 -47.3035 -164.4366 -163.3627 72.9151 -44.2179 -47.8292 -171.5514 71.3155 -68.7699 54.7326 173.3667 52.5129 176.0155 -65.3505 174.6496 -61.8478 56.7862 56.3323 -123.8168 -64.78 115.0709 177.9888 -2.1603 -57.7319 62.9076 -177.0127 59.83 -179.5305 -59.4508 -178.5876 -57.9481 62.1316 121.9645 -62.3054 2.4787 178.2089 -116.0124 59.7178 48.7584 -72.4452 171.081 170.9071 49.7036 -66.7702 -71.8591 166.9373 50.4635 -53.3564 126.7934 67.3737 -112.4765 -175.6054 4.5444 1.3636 -179.1989 -178.7953 0.6422 -1.9261 177.4569 -177.4417 1.9413 179.9063 -0.5637 0.4427 179.9726 -179.6495 0.819 0.935 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 349.22740319999974 AuxInfo=1/0/N:22,23,18,19,17,26,24,12,25,13,14,20,27,9,8,15,21,16,7,10,11,1,6,5,3,4,2/CRV:6.3,7.3,9.3,12.3,13.3,17.3,24.1,26.1/rA:55FOOO1O1NCCCCCCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s6s11;s14;s16;s16;s20;s24;s5s25s26;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4540464 0.1170121 0.1086069 -14.03132 -10.00254 -9.99986 -9.97623 -9.97399 -9.95939 -9.94985 -9.93098 -9.92818 -9.91832 -9.91270 -9.91189 -9.91098 -9.90655 -9.90603 -9.90118 -9.90052 -9.89618 -9.89487 -9.88334 -9.87819 -9.86575 -1.11803 -0.98346 -0.97888 -0.95858 -0.95750 -0.84534 -0.80910 -0.79188 -0.74762 -0.73636 -0.71668 -0.70425 -0.68081 -0.67136 -0.65103 -0.62680 -0.62174 -0.60167 -0.58290 -0.57068 -0.56782 -0.54829 -0.54335 -0.52203 -0.51528 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1.75311 1.83344 1.85416 2.13063 22.35634 22.45222 22.50952 22.54153 22.55432 22.57897 22.59491 22.60463 22.62859 22.63678 22.66825 22.67018 22.68070 22.70310 22.70823 22.71494 22.73926 22.76300 22.76904 22.77770 22.79369 31.46152 41.53163 41.57532 41.57730 41.59006 53.08668 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.1688 4.5374 -2.2117 5.1813 -218.6403 -136.0193 -164.5286 -4.5256 -21.3954 10.9969 -45.5775 37.0435 8.5341 -4.5256 -21.3954 10.9969 -78.3107 50.0612 6.0958 0.2038 76.6604 -51.6698 -8.0436 11.3395 16.8159 -18.2385 -12915.8737 -1910.3777 -1171.8267 -89.5107 -640.7883 -117.1023 18.2964 7.5428 32.8855 -1724.9373 -2025.3489 -534.7089 156.3837 -24.0008 -20.1387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.22740319999974 AuxInfo=1/0/N:22,23,18,19,17,26,24,12,25,13,14,20,27,9,8,15,21,16,7,10,11,1,6,5,3,4,2/CRV:6.3,7.3,9.3,12.3,13.3,17.3,24.1,26.1/rA:55FOOO1O1NCCCCCCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s6s11;s14;s16;s16;s20;s24;s5s25s26;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4444696 0.1141091 0.1066766 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= 308 309 311 311 311 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 20837 LenP2D= 65186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 310 311 311 312 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1270.26487941390 -1270.46258394690 -0.197704533000 -1270.60252279214 -0.139938845235 -1269.50948300832 1.093039783816 -1270.77713190008 -1.267648891763 -1270.86013931217 -0.083007412081 -1270.87489078609 -0.014751473919 -1270.87550886298 -0.000618076898 -1270.87554763516 -0.000038772173 -1270.87558682820 -0.000039193039 -1270.87649465969 -0.000907831497 -1270.87650681971 -0.000012160021 -1270.87650130558 0.000005514133 -1270.87650797341 -0.000006667834 -1270.87650821265 -0.000000239232 -1270.87650821720 -0.000000004549 -1270.87650821845 -0.000000001254 -1270.87650821857 -0.000000000121 -1270.87650821849 0.000000000083 -1270.87650822 19 1.266389357868e+03 -8.607976236422e+03 3.251459936209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. -4.59842599e-01 1.78515878e+00 -8.70131027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 9 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 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 0.007185225 -0.013538250 0.058024617 0.007562287 -0.033386530 0.032979063 -0.009363284 0.007228257 -0.029543154 -0.045135423 -0.004055855 -0.023651426 0.060350636 -0.012662946 0.035775454 -0.010398011 0.020007364 0.004976780 0.011734647 0.004828921 -0.007502748 0.007533367 -0.000688691 -0.003248002 -0.001200336 -0.003167277 0.002722861 -0.012002991 0.003757666 -0.050438609 0.001298285 0.000835541 -0.019869135 0.006459751 -0.001359934 -0.003594507 -0.001195281 -0.005324670 -0.004450783 0.005041502 -0.010504924 0.001714142 -0.003386194 -0.006201281 0.020661645 0.011638132 0.003661390 0.005606666 -0.004761396 0.000986290 0.000133893 -0.001552738 -0.003559396 0.000948466 0.005067817 0.000567676 -0.000204542 -0.019162827 -0.005238771 -0.010541823 0.021707325 0.004508337 0.000560725 -0.004053199 0.002456808 0.005282451 0.001504925 0.001434795 -0.010997962 -0.019748092 0.002268970 -0.007740923 0.010690055 0.012715704 0.009177784 0.007364023 -0.006716447 0.002201167 -0.039431378 0.003177322 -0.022773152 -0.000600621 0.003430086 0.005785558 -0.000520852 0.004779154 -0.007040694 0.001125521 -0.001491969 -0.007231219 -0.000601431 -0.005407619 0.002375282 0.001594105 -0.004561837 0.007438136 0.000897386 0.009796743 -0.002934255 -0.006293648 0.009179253 0.001206919 0.007017863 -0.001363683 0.010866495 -0.005460796 -0.002626521 -0.002860331 0.000044540 -0.000486626 0.005908473 -0.005821649 -0.005535433 0.000051418 -0.001906156 0.005330173 0.000860297 0.006905221 0.002845469 -0.000128527 -0.002132049 0.001708162 -0.008814353 0.005808268 -0.002788160 0.001503072 0.002945745 0.000582614 0.005316833 -0.005675586 0.001084642 0.003144371 -0.000912381 -0.005231701 -0.004335367 -0.004994459 -0.001879217 -0.002435760 -0.002737401 0.003851184 0.000379333 0.005395695 -0.003055954 0.002070261 0.001554429 0.011607159 0.009431482 -0.006624415 0.007291145 -0.003072531 0.007542318 0.011491062 -0.006168346 0.003937060 -0.006059004 0.000300922 0.006351457 0.003829494 0.004434452 -0.006736595 0.000343539 -0.001390808 0.006151604 0.001307776 -0.000870066 0.060350636 0.012480603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1270.92673980438 -1270.92687007773 -0.000130273356 -1270.92686030833 0.000009769404 -1270.92687444149 -0.000014133163 -1270.92738189971 -0.000507458213 -1270.92738897118 -0.000007071475 -1270.92737863513 0.000010336056 -1270.92739112492 -0.000012489798 -1270.92739162794 -0.000000503013 -1270.92739163524 -0.000000007300 -1270.92739163597 -0.000000000729 -1270.92739163612 -0.000000000154 -1270.92739163622 -0.000000000099 -1270.92739163626 -0.000000000036 -1270.92739164 14 1.264687351660e+03 -8.541547519378e+03 3.219658076081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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PT50170.100S Sat Jun 3 00:19:02 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13091 0.86134 1.01881 0.91836 1.41482 1.39402 1.13828 0.48708 0.47427 0.33095 1.13224 0.85946 0.93721 0.92369 1.34983 1.10441 1.02215 0.51992 0.29955 0.26790 1.13225 0.85949 0.93889 0.91834 1.24515 1.11811 1.11249 0.42157 0.32141 0.33745 1.13245 0.85922 0.97018 0.84807 1.10790 1.26261 1.03512 0.25845 0.42008 0.32914 1.13246 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13099 0.86130 1.02209 0.92718 1.40699 1.39034 1.11112 0.50118 0.49117 0.37661 1.13232 0.85944 0.93749 0.93659 1.24235 1.20478 0.99766 0.46414 0.42962 0.28684 1.13233 0.85946 0.94022 0.92892 1.21403 1.12307 1.10577 0.42648 0.35441 0.38129 1.13251 0.85919 0.97084 0.86500 1.10683 1.21177 1.06100 0.34356 0.43371 0.27890 1.13256 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0.24917 0.51312 0.24121 0.51116 0.26148 0.51155 0.23246 0.51100 0.26918 0.51364 0.24438 0.51032 0.28058 0.50959 0.25508 0.50927 0.24050 0.51429 0.26793 0.50569 0.20920 0.50937 0.25295 0.48252 0.15716 0.51488 0.21883 0.48561 0.15971 0.51110 0.22858 0.51074 0.23847 0.48870 0.18327 0.48076 0.16850 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 F 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 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 -0.218976 -0.491235 -0.465971 -0.263312 -0.254963 -0.619512 0.378031 -0.105414 -0.259957 0.308632 0.049963 -0.600872 -0.647452 -0.118492 -0.232414 0.028788 -0.444748 -0.842014 -0.664899 0.637192 0.147016 -0.823213 -0.770637 -0.179536 -0.654706 -0.400357 0.190866 0.299582 0.254116 0.243119 0.216078 0.288134 0.223252 0.286473 0.247832 0.223663 0.238738 0.245678 0.227359 0.255988 0.219818 0.241985 0.209100 0.235330 0.250229 0.217772 0.285107 0.237673 0.360327 0.266284 0.354677 0.260317 0.250790 0.328024 0.350745 0.00000 -2.57258116e+00 1.42946492e-01 -3.45158244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5388 0.3633 -0.8773 6.6074 -207.3425 -139.6004 -163.9327 0.8379 -33.1849 6.1469 -37.0506 30.6915 6.3592 0.8379 -33.1849 6.1469 -264.0245 12.1012 26.2081 -21.9437 2.1183 5.8453 -39.6534 -9.7114 21.6968 -9.9501 -12767.4113 -1938.3450 -1211.3167 94.5525 -1078.4862 -71.3365 5.6367 -88.1354 5.9852 -1787.3746 -2061.6084 -534.2965 151.5477 -24.0452 15.0276 0 -1270.9273916 3.084E-9 6.398E-5 -27.5462204,22.8183423,4.7278782,0.622995,-24.67217,4.5700852 C01 [X(C21H28F1N1O4)] -2.5725812 0.1429465 -0.3451582 @ -0.000026306 -0.000054854 0.000209429 0.000060049 0.000077395 -0.000040199 0.000029872 0.000131460 -0.000071068 -0.000014280 -0.000039888 -0.000000871 -0.000104922 0.000006682 -0.000070266 -0.000066304 -0.000069374 -0.000017077 0.000046215 0.000007457 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-0.000049977 -0.000029622 0.000017103 -0.000011840 0.000003251 0.000003552 -0.000014039 0.000018296 0.000015478 0.000001408 -0.000020033 -0.000051972 -0.000022236 0.000016865 0.000006420 0.000009545 -0.000013777 -0.000019407 0.000035001 0.000033953 -0.000032140 0.000002712 0.000030938 -0.000000824 0.000002291 -0.000016533 0.000022187 -0.000044212 0.000009892 0.000002330 -0.000000058 0.000011028 -0.000014155 0.000005765 0.000019344 0.000060094 -0.000019918 0.000003580 0.000014093 0.000011143 0.000097894 -0.000013057 -0.000008172 -0.000035373 -0.000081453 -0.000054624 0.000049040 0.000044592 -0.000034988 0.000010694 0.000007672 -0.000048258 -0.000027901 -0.000016320 -0.000030659 -0.000008936 -0.000004287 0.000026218 -0.000012934 0.000008063 0.000023975 0.000053785 -0.000054183 0.000069745 -0.000044240 349.22740319999974 AuxInfo=1/0/N:22,23,18,19,17,26,24,12,25,13,14,20,27,9,8,15,21,16,7,10,11,1,6,5,3,4,2/CRV:6.3,7.3,9.3,12.3,13.3,17.3,24.1,26.1/rA:55FOOO1O1NCCCCCCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s6s11;s14;s16;s16;s20;s24;s5s25s26;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000063052 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H28FNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.22740319999974 0 1 AuxInfo=1/0/N:22,23,18,19,17,26,24,12,25,13,14,20,27,9,8,15,21,16,7,10,11,1,6,5,3,4,2/CRV:6.3,7.3,9.3,12.3,13.3,17.3,24.1,26.1/rA:55FOOO1O1NCCCCCCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s6s11;s14;s16;s16;s20;s24;s5s25s26;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27860.inp" -scrdir="/scratch/" chk=000063052-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 000063052 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 19 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 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 18.9984033 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000309 0.000075 0.015769 0.004626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.046160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2786.2746696875 326 760 326 101 101 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 55 55 55 1.00e+00 60 F C21H28FNO4 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 0 349.22740319999974 AuxInfo=1/0/N:22,23,18,19,17,26,24,12,25,13,14,20,27,9,8,15,21,16,7,10,11,1,6,5,3,4,2/CRV:6.3,7.3,9.3,12.3,13.3,17.3,24.1,26.1/rA:55FOOO1O1NCCCCCCCCCCCCCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s9;s2s7;s8;s7;s11s12;s3s10s13;s10;s9;s7;s17;s16s19;s4s6s11;s14;s16;s16;s20;s24;s5s25s26;s8;s9;s12;s12;s13;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s2;s24;s3;s25;s26;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4444696 0.1141091 0.1066766 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= 23871 NPrTT= 120946 LenC2= 20837 LenP2D= 65186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 310 311 311 312 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1270.35856212126 -1270.54078535175 -0.182223230490 -1270.62694922042 -0.086163868667 -1269.67771360364 0.949235616783 -1270.84863813187 -1.170924528232 -1270.90137116280 -0.052733030937 -1270.92049114052 -0.019119977713 -1270.92651925086 -0.006028110337 -1270.92680755612 -0.000288305261 -1270.92682666419 -0.000019108069 -1270.92736405499 -0.000537390804 -1270.92737384070 -0.000009785712 -1270.92736268228 0.000011158426 -1270.92737651338 -0.000013831102 -1270.92737712038 -0.000000606999 -1270.92737712691 -0.000000006533 -1270.92737712909 -0.000000002181 -1270.92737712951 -0.000000000416 -1270.92737712954 -0.000000000037 -1270.92737713 19 1.264687410830e+03 -8.541547493113e+03 3.219658035467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 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= 770000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 4.69D+02 1.42D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.63D+02 3.67D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 9.26D-01 7.03D-02. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 7.40D-04 2.87D-03. 99 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 9.10D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 8.61D-12 2.02D-07. 1 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 4.52D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 766 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.188 2.814 218.031 -27.258 5.169 195.757 496.216 15.208 366.661 -115.254 8.514 418.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14994.800S Sat Jun 3 01:22:00 2017 -24.24480 -18.78418 -18.77927 -18.74112 -18.72976 -14.02737 -10.00816 -9.99817 -9.97611 -9.97099 -9.96807 -9.94254 -9.92918 -9.92764 -9.91923 -9.91849 -9.91763 -9.90929 -9.90769 -9.90609 -9.90562 -9.90530 -9.90491 -9.90151 -9.89948 -9.89484 -9.88462 -1.06310 -0.96255 -0.94746 -0.94371 -0.91935 -0.83325 -0.80149 -0.78716 -0.74113 -0.73059 -0.71120 -0.69429 -0.68063 -0.66498 -0.64442 -0.63707 -0.62006 -0.59794 -0.57732 -0.56576 -0.56110 -0.54375 -0.52450 -0.51458 -0.50131 -0.49600 -0.48892 -0.47092 -0.45969 -0.45682 -0.44686 -0.43790 -0.42895 -0.42265 -0.42060 -0.41529 -0.40747 -0.40263 -0.38651 -0.38439 -0.37732 -0.37592 -0.36518 -0.36408 -0.36026 -0.35643 -0.35347 -0.34796 -0.34628 -0.34104 -0.33928 -0.33753 -0.33488 -0.33170 -0.32949 -0.32082 -0.31158 -0.31133 -0.30614 -0.30212 -0.29754 -0.29168 -0.28864 -0.28082 -0.27700 -0.26977 -0.26229 -0.25918 -0.23775 -0.23677 -0.23323 -0.22338 -0.20296 -0.18123 -0.08931 -0.03845 -0.03461 0.00004 0.01907 0.03737 0.06146 0.06494 0.07454 0.07734 0.07997 0.08350 0.08688 0.09076 0.09673 0.10355 0.10743 0.11345 0.11469 0.11727 0.12079 0.12651 0.12852 0.13002 0.13741 0.14073 0.14263 0.14445 0.14984 0.15286 0.15717 0.16068 0.16162 0.16262 0.17066 0.17395 0.17890 0.18064 0.18617 0.18975 0.19292 0.19890 0.19969 0.20385 0.20709 0.21593 0.22007 0.22472 0.22786 0.23053 0.23393 0.23829 0.24036 0.24742 0.26074 0.26349 0.27354 0.27948 0.27997 0.28860 0.29130 0.29828 0.30159 0.31671 0.32025 0.32381 0.33105 0.33484 0.33806 0.34046 0.34633 0.35657 0.35994 0.36559 0.36746 0.37326 0.37987 0.38241 0.39118 0.39176 0.39540 0.40134 0.40490 0.40913 0.42046 0.42134 0.43972 0.44340 0.44867 0.45520 0.46102 0.46543 0.46967 0.48408 0.48487 0.48900 0.49122 0.49770 0.50058 0.50889 0.52068 0.52529 0.53234 0.54153 0.54347 0.55443 0.55913 0.56660 0.57361 0.58190 0.59020 0.59842 0.61028 0.61866 0.62922 0.63743 0.65162 0.66917 0.67237 0.67860 0.68776 0.70660 0.71378 0.73258 0.74398 0.76984 0.77958 0.78382 0.78821 0.79974 0.81400 0.81911 0.82865 0.83800 0.84341 0.86231 0.88347 0.88543 0.89336 0.91228 0.91994 0.92551 0.92620 0.94155 0.94520 0.96108 0.97133 0.97921 0.98792 0.99636 1.00487 1.00636 1.02173 1.02686 1.03693 1.05377 1.05556 1.06013 1.07570 1.08812 1.10096 1.10392 1.11898 1.12311 1.13746 1.14411 1.14589 1.16664 1.17813 1.18036 1.18461 1.20269 1.22103 1.23117 1.24095 1.24279 1.26352 1.27306 1.28463 1.29826 1.30163 1.32818 1.33857 1.34527 1.35792 1.38165 1.41692 1.47634 1.48256 1.49193 1.54179 1.56194 1.64057 1.72493 1.75157 1.79623 1.82947 2.09629 22.35421 22.44678 22.51424 22.53639 22.55063 22.56650 22.59570 22.60864 22.61081 22.63271 22.65081 22.65637 22.67410 22.68663 22.69558 22.70474 22.72938 22.74500 22.76245 22.77202 22.78300 31.45953 41.52897 41.56143 41.57577 41.58081 53.07520 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 F 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 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 -0.218978 -0.491210 -0.465951 -0.263326 -0.254967 -0.619493 0.378088 -0.105287 -0.259973 0.308650 0.049872 -0.600881 -0.647579 -0.118609 -0.232368 0.028685 -0.444818 -0.841999 -0.664893 0.637273 0.147062 -0.823196 -0.770632 -0.179529 -0.654692 -0.400365 0.190877 0.299558 0.254096 0.243125 0.216081 0.288185 0.223272 0.286489 0.247859 0.223673 0.238739 0.245673 0.227357 0.255983 0.219794 0.241979 0.209101 0.235332 0.250229 0.217760 0.285098 0.237670 0.360329 0.266309 0.354677 0.260316 0.250793 0.328020 0.350743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F 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 C -0.218978 -0.130881 -0.111274 -0.263326 -0.254967 0.059270 0.378088 0.194270 -0.005878 0.308650 0.049872 -0.141675 -0.136122 0.167880 0.015490 0.028685 0.017594 -0.112985 -0.203120 0.637273 0.147062 -0.128534 -0.030105 0.086780 -0.394375 -0.149572 0.190877 0.00000 -2.57303394e+00 -1.04884981e-01 3.56252937e-01 3.01188251e+02 2.81442826e+00 2.18031452e+02 -2.72577071e+01 5.16866686e+00 1.95756770e+02 -11.8570 -7.2618 -0.0009 -0.0002 0.0002 4.3067 29.6624 44.8660 60.2462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6460 44.7523 60.2402 73.2193 80.9283 101.3700 119.4014 140.4702 156.8607 180.0268 188.9701 204.8232 208.9901 218.4443 229.0728 243.6731 246.3266 248.7420 262.6925 265.1793 279.1365 284.7905 301.7831 308.6420 312.8384 327.2351 335.6792 352.2554 360.8716 372.6663 388.5494 405.6827 420.0920 429.9939 450.6101 469.8431 476.1263 489.2686 506.1573 512.3020 522.7505 533.8730 563.3994 581.4585 592.0023 606.3964 638.0913 656.4030 671.3595 690.0813 693.6298 702.1179 709.2267 759.7524 790.8141 815.1871 830.9234 848.3455 862.6859 868.0479 878.5945 896.2085 905.6220 921.1839 930.1823 930.7777 950.7222 954.7865 958.2265 965.7485 993.4320 1004.5023 1007.3812 1027.4426 1029.8280 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