Gaussian 09 GINC-KIMIK2064 CBGUSER 000201599 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,13,15,16,21,12,18,11,9,8,10,20,17,22,14,7,5,4,3,6,2,1/CRV:13.3,14.3,15.3,21.1/rA:52OO1CCCCCCCCCCCC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s5;s3;s7;s6;s12;s14s16;s14;s15;s17;s18;s2s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15613.inp" -scrdir="/scratch/" chk=000201599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201599 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 6 43 22 4 6 8 13 5 9 23 7 12 24 10 15 11 14 25 11 26 27 10 28 29 30 31 32 33 16 34 35 36 37 38 17 18 19 39 40 17 41 42 20 21 44 45 46 47 48 22 49 50 22 51 52 1.4479 0.9732 1.2121 1.5637 1.574 1.5379 1.5361 1.531 1.5381 1.1238 1.5589 1.5349 1.1175 1.5526 1.5362 1.5453 1.5119 1.1227 1.5402 1.1081 1.1041 1.5459 1.1009 1.1017 1.0991 1.107 1.1066 1.1073 1.535 1.1053 1.1066 1.0986 1.0951 1.0938 1.3465 1.5061 1.5258 1.1077 1.1072 1.5055 1.1106 1.1091 1.5027 1.5299 1.1108 1.1099 1.0963 1.0989 1.0947 1.5138 1.1129 1.1148 1.5105 1.1118 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 10 5 5 5 11 11 14 3 3 3 11 11 26 4 4 4 10 10 28 6 6 6 9 9 30 7 7 7 8 8 32 5 5 5 16 16 34 3 3 3 36 36 37 7 7 17 6 6 6 19 19 39 12 12 12 17 17 41 14 14 16 14 14 14 21 21 44 15 15 15 46 46 47 17 17 17 22 22 49 18 18 18 22 22 51 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 43 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 10 15 10 15 15 11 14 25 14 25 25 11 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 19 39 40 39 40 40 17 41 42 41 42 42 16 20 20 21 44 45 44 45 45 46 47 48 47 48 48 22 49 50 49 50 50 22 51 52 51 52 52 20 21 21 111.1574 100.0994 107.8875 112.9176 116.0073 109.6288 110.0377 110.5729 103.84 107.393 119.7201 108.0534 106.6179 107.3293 113.1324 109.6579 109.2057 108.9089 108.5318 108.662 103.2393 109.0582 104.8148 115.1612 115.0984 110.5821 110.3697 108.0534 113.3365 107.6895 106.5603 110.7336 109.6005 110.7552 109.6443 109.6477 106.3605 103.8685 111.744 111.7441 111.4947 111.4152 106.6824 107.3153 111.5035 108.6655 111.6315 110.9112 106.8129 112.7271 109.5618 109.6634 109.8029 108.8338 106.029 110.0982 110.4031 110.2775 109.9533 110.1337 105.8988 110.9286 111.935 111.7236 106.6965 107.1715 108.1285 122.1915 117.6013 120.1558 112.3469 109.9728 109.4178 109.4757 109.915 105.4845 113.2643 109.6734 109.2301 108.689 109.9781 105.7301 123.9044 121.9251 114.1379 111.7727 109.0416 110.9927 110.0856 109.0248 105.7496 111.5944 111.3062 111.4247 106.6144 107.6847 107.9902 115.5391 111.0208 109.1844 108.0714 108.1652 104.2229 112.2653 110.1965 110.8238 108.105 109.8461 105.3395 120.7175 121.5468 117.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 43 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 10 10 10 5 5 5 14 14 14 25 25 25 5 5 11 11 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 7 17 17 17 6 6 6 39 39 39 40 40 40 12 12 41 41 42 42 14 14 14 16 16 16 14 14 14 44 44 44 45 45 45 17 17 49 49 50 50 18 18 51 51 52 52 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 3 10 15 5 9 23 5 9 23 5 9 23 1 10 15 1 10 15 1 10 15 11 26 27 11 26 27 11 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 10 28 29 10 28 29 10 28 29 11 14 25 11 14 25 11 14 25 16 34 35 16 34 35 16 34 35 9 30 31 9 30 31 9 30 31 19 39 40 19 39 40 19 39 40 8 32 33 8 32 33 8 32 33 17 18 17 18 17 18 7 32 33 7 32 33 7 32 33 6 30 31 6 30 31 6 30 31 17 41 42 17 41 42 17 41 42 16 20 16 20 21 44 45 21 44 45 46 47 48 46 47 48 46 47 48 14 20 14 20 14 20 22 49 50 22 49 50 22 51 52 22 51 52 22 51 52 2 21 2 21 2 21 2 20 2 20 2 20 79.4438 -169.6576 -46.817 174.5667 44.936 -67.7589 -63.7316 166.6377 53.9428 58.0949 -71.5357 175.7693 74.467 -35.3713 -162.8882 -41.2569 -151.0953 81.3878 -166.6211 83.5406 -43.9763 57.0138 -64.0749 178.8791 168.2671 47.1783 -69.8677 -66.5774 172.3339 55.2879 -53.6599 65.3925 -173.173 -164.3256 -45.2732 76.1614 66.9474 -174.0002 -52.5656 63.6412 -175.826 -54.5194 -175.7969 -55.2641 66.0425 -53.6272 66.9056 -171.7879 -37.1856 -157.5036 83.0373 -161.0591 78.623 -40.8361 76.0685 -44.2495 -163.7086 -57.9108 175.8759 59.7208 179.0996 52.8863 -63.2688 60.7345 -65.4788 178.3661 177.4845 55.8964 -60.7839 -63.0558 175.3561 58.6758 55.5449 -66.0433 177.2764 -100.0793 137.3834 19.9164 13.6397 -108.8977 133.6354 141.1949 18.6576 -98.8094 -52.7292 -174.9343 69.6422 -175.1618 62.6331 -52.7904 62.6988 -59.5063 -174.9298 54.4719 -68.1192 175.8945 179.0092 56.4181 -59.5682 -63.3827 174.0262 58.0399 -23.0925 159.5118 -147.7448 34.8595 93.991 -83.4047 -54.3094 68.1464 -176.2019 66.7534 -170.7908 -55.1391 -176.8221 -54.3663 61.2854 14.3062 136.7641 -104.2481 134.7925 -102.7496 16.2382 -106.139 16.3189 135.3067 41.2746 -80.3347 164.2205 163.1302 41.5209 -73.9239 -80.5424 157.8484 42.4035 1.8747 179.6734 179.2055 -2.9958 142.8918 -95.1658 20.9379 -34.5593 87.3831 -156.5132 -70.6701 48.306 168.9137 51.8164 170.7925 -68.5998 167.2403 -73.7836 46.8241 -10.9453 171.102 111.2145 -66.7382 -133.4768 48.5705 22.943 146.4417 -99.2032 -159.0589 -35.5603 78.7949 50.7929 -69.7647 174.0369 -70.5474 168.8949 52.6966 173.871 53.3134 -62.885 175.6348 -3.4763 50.5989 -128.5121 -61.6766 119.2124 148.5909 -32.3058 -89.6501 89.4532 24.7999 -156.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16346 LenP2D= 51744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.17D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00240 0.00290 0.00344 0.00439 0.00497 0.00508 0.00584 0.00625 0.00766 0.00932 0.00955 0.01053 0.01126 0.01580 0.01692 0.02170 0.02269 0.02507 0.02879 0.03191 0.03313 0.03557 0.03641 0.03778 0.03852 0.04022 0.04246 0.04326 0.04385 0.04614 0.04635 0.04783 0.04810 0.04866 0.05004 0.05054 0.05236 0.05280 0.05329 0.05341 0.05484 0.05532 0.05552 0.05564 0.05571 0.05633 0.05803 0.05881 0.06023 0.06188 0.06430 0.06831 0.06872 0.06910 0.07426 0.07803 0.07806 0.08031 0.08192 0.08274 0.08549 0.08801 0.09046 0.09261 0.09487 0.09533 0.10013 0.10155 0.10988 0.11172 0.11499 0.12049 0.12357 0.12508 0.13656 0.14248 0.15449 0.15595 0.15987 0.16005 0.16019 0.16031 0.16047 0.16138 0.16646 0.18321 0.19031 0.19592 0.19955 0.20390 0.20734 0.21369 0.22239 0.23921 0.24449 0.25010 0.25336 0.26285 0.26752 0.27505 0.27656 0.27685 0.28191 0.28276 0.28478 0.28568 0.28806 0.29070 0.29452 0.29786 0.30008 0.30162 0.30867 0.31062 0.31265 0.31308 0.31501 0.31859 0.32076 0.32215 0.32453 0.32518 0.32535 0.32573 0.32647 0.32705 0.32775 0.32808 0.32902 0.32912 0.32948 0.33014 0.33041 0.33141 0.33279 0.33421 0.33560 0.33691 0.33819 0.33884 0.34123 0.34238 0.34272 0.34321 0.34386 0.37432 0.50568 0.52230 0.87901 RFO step: Lambda=-1.59046513D-07. 1 2 0.00085042 0.00000089 0.00000383 0.00000376 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 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 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 2.82473 1.87465 2.38054 2.95820 2.99234 2.92862 2.93750 2.90705 2.92344 2.10153 2.94564 2.91368 2.10122 2.95426 2.92166 2.94668 2.89751 2.11133 2.93939 2.09716 2.09614 2.96053 2.08615 2.09309 2.08806 2.08458 2.09386 2.09045 2.91735 2.09106 2.09627 2.08408 2.08702 2.08880 2.58378 2.88461 2.91914 2.08955 2.10161 2.88090 2.10151 2.09813 2.88180 2.93093 2.09679 2.09430 2.08860 2.08602 2.08896 2.88604 2.10497 2.09516 2.87231 2.09714 2.08472 1.88419 1.74550 1.89617 1.96437 2.03223 1.90836 1.91341 1.96730 1.80708 1.84131 2.10002 1.87276 1.85738 1.88828 2.00099 1.91049 1.91080 1.88566 1.86470 1.91232 1.82238 1.89290 1.80397 2.01655 2.00454 1.92725 1.95774 1.86429 1.98678 1.84827 1.87099 1.94682 1.90825 1.94131 1.87885 1.90771 1.87858 1.80980 1.96173 1.93558 1.94961 1.93771 1.87076 1.87244 1.93241 1.88717 1.94897 1.94785 1.87470 1.94884 1.91019 1.92555 1.92627 1.89314 1.85766 1.91531 1.93215 1.91016 1.91752 1.91950 1.86873 1.95024 1.95749 1.93004 1.87241 1.86915 1.88053 2.12846 2.03798 2.11612 1.98695 1.90906 1.89860 1.90358 1.90672 1.85429 1.97389 1.91462 1.92375 1.90697 1.90030 1.83937 2.14631 2.14155 1.99511 1.97502 1.92570 1.90998 1.91081 1.89287 1.84462 1.94142 1.93841 1.93277 1.87562 1.88021 1.89313 2.01265 1.91682 1.93339 1.87171 1.88739 1.83229 1.93066 1.89016 1.95418 1.87906 1.91375 1.89397 2.13312 2.15018 1.99982 1.26613 -3.09448 -0.94941 3.11888 0.82222 -1.12598 -1.02699 2.95953 1.01133 1.09534 -1.20133 3.13366 1.24216 -0.69258 -2.89718 -0.79572 -2.73046 1.34812 -2.97564 1.37280 -0.83180 0.95257 -1.12345 3.08746 2.90520 0.82918 -1.24310 -1.20063 3.00654 0.93426 -0.98837 1.11491 -3.06872 -2.91163 -0.80835 1.29120 1.12413 -3.05578 -0.95623 1.05573 -3.08978 -0.99515 -3.08754 -0.94987 1.14476 -0.96382 1.17385 -3.01470 -0.62549 -2.73394 1.45543 -2.84107 1.33367 -0.76014 1.31091 -0.79754 -2.89135 -1.01145 3.03557 0.99047 3.07990 0.84374 -1.20137 1.05531 -1.18085 3.05723 3.04519 0.92570 -1.13010 -1.11255 3.05114 0.99534 0.92531 -1.19418 3.03320 -1.67539 2.47710 0.42778 0.32497 -1.80572 2.42814 2.53720 0.40651 -1.64281 -0.98842 -3.12264 1.14212 3.14067 1.00644 -1.01198 1.04219 -1.09203 -3.11045 0.98649 -1.15160 3.09317 -3.07651 1.06859 -0.96983 -1.02552 3.11959 1.08117 -0.27761 2.90140 -2.48189 0.69713 1.76348 -1.34069 -0.96383 1.16502 -3.08933 1.12960 -3.02473 -0.99590 -3.11792 -0.98907 1.03977 0.17985 2.30019 -1.88438 2.29646 -1.86639 0.23223 -1.89961 0.22072 2.31934 0.79207 -1.34159 2.92379 2.92032 0.78666 -1.23115 -1.31017 2.83936 0.82155 -0.04151 3.07649 3.06100 -0.10418 2.75587 -1.37969 0.64288 -0.34859 1.79904 -2.46157 -1.10979 0.97848 3.08308 1.02745 3.11572 -1.06287 3.04734 -1.14757 0.95703 -0.22242 2.94096 1.91551 -1.20430 -2.36721 0.79617 0.03611 2.15269 -2.11444 -3.12720 -1.01062 1.00543 0.84548 -1.20991 2.98572 -1.31036 2.91743 0.82989 2.96811 0.91272 -1.17483 -2.65770 0.49605 1.48467 -1.64477 -0.48297 2.67078 2.22593 -0.92795 -1.99507 1.13423 0.06228 -3.09159 0.00003 -0.00003 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0.00011 -0.00002 0.00006 -0.00005 0.00005 0.00008 -0.00008 -0.00009 -0.00012 0.00000 -0.00003 0.00001 0.00003 -0.00007 0.00000 0.00005 0.00005 -0.00004 0.00006 -0.00008 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 -0.00005 0.00004 0.00000 0.00008 -0.00002 -0.00002 0.00003 0.00033 0.00009 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00020 0.00010 -0.00014 -0.00003 0.00005 0.00016 -0.00006 0.00005 0.00010 -0.00018 -0.00012 0.00020 0.00005 -0.00002 0.00005 0.00008 -0.00013 -0.00002 -0.00001 -0.00003 0.00017 -0.00010 0.00002 -0.00004 -0.00036 0.00007 0.00007 0.00001 -0.00004 0.00023 0.00005 -0.00013 0.00008 -0.00003 -0.00002 0.00007 0.00002 -0.00018 -0.00007 0.00031 0.00000 -0.00007 0.00002 -0.00034 0.00027 -0.00003 0.00011 -0.00001 -0.00009 -0.00016 0.00031 -0.00022 0.00024 -0.00006 0.00015 0.00006 -0.00008 -0.00004 -0.00004 -0.00007 0.00008 -0.00010 0.00002 0.00006 0.00006 -0.00012 0.00017 -0.00007 0.00003 -0.00017 -0.00006 0.00009 0.00006 -0.00002 -0.00005 0.00025 0.00012 -0.00004 -0.00017 0.00002 -0.00022 0.00003 0.00003 0.00002 0.00007 -0.00012 -0.00003 -0.00001 -0.00005 0.00005 -0.00026 0.00024 -0.00004 0.00006 0.00008 -0.00007 0.00003 0.00013 0.00000 -0.00011 -0.00001 -0.00006 -0.00001 0.00013 -0.00064 0.00054 -0.00003 0.00005 -0.00002 -0.00009 -0.00011 0.00048 0.00000 -0.00025 -0.00009 -0.00026 0.00036 0.00330 0.00320 0.00355 0.00020 0.00008 0.00010 -0.00002 -0.00014 -0.00012 0.00033 0.00021 0.00023 -0.00053 -0.00047 -0.00075 -0.00047 -0.00041 -0.00069 -0.00050 -0.00044 -0.00072 -0.00019 -0.00048 -0.00024 -0.00034 -0.00062 -0.00038 -0.00047 -0.00076 -0.00051 0.00026 0.00012 0.00021 0.00035 0.00021 0.00030 0.00053 0.00039 0.00047 0.00000 -0.00016 -0.00011 0.00009 -0.00007 -0.00002 -0.00001 -0.00016 -0.00012 0.00032 0.00053 0.00059 0.00021 0.00042 0.00048 0.00036 0.00057 0.00063 0.00016 0.00026 0.00020 0.00027 0.00037 0.00031 0.00036 0.00046 0.00040 0.00006 0.00000 0.00020 -0.00005 -0.00012 0.00008 -0.00010 -0.00017 0.00003 0.00102 0.00145 0.00143 0.00066 0.00109 0.00106 0.00076 0.00119 0.00117 -0.00122 -0.00127 -0.00105 -0.00077 -0.00082 -0.00061 -0.00094 -0.00099 -0.00077 -0.00025 -0.00034 -0.00024 -0.00041 -0.00049 -0.00040 -0.00035 -0.00044 -0.00035 -0.00039 -0.00016 -0.00033 -0.00010 -0.00033 -0.00009 0.00029 0.00044 0.00031 0.00029 0.00044 0.00031 0.00037 0.00052 0.00039 -0.00058 -0.00097 -0.00104 -0.00099 -0.00139 -0.00145 -0.00096 -0.00135 -0.00141 -0.00035 -0.00048 -0.00047 -0.00039 -0.00052 -0.00051 -0.00046 -0.00059 -0.00058 -0.00004 -0.00035 -0.00028 -0.00059 -0.00127 -0.00120 -0.00117 -0.00104 -0.00097 -0.00094 0.00026 0.00024 0.00025 0.00047 0.00045 0.00046 0.00013 0.00010 0.00012 0.00043 0.00072 0.00054 0.00083 0.00048 0.00076 0.00234 0.00314 0.00291 0.00206 0.00286 0.00263 0.00094 0.00042 0.00086 0.00077 0.00025 0.00069 0.00078 0.00026 0.00069 -0.00099 -0.00227 -0.00156 -0.00284 -0.00187 -0.00315 -0.00061 0.00068 -0.00044 0.00085 -0.00046 0.00083 2.82488 1.87452 2.38049 2.95819 2.99205 2.92862 2.93761 2.90703 2.92350 2.10148 2.94569 2.91375 2.10114 2.95417 2.92154 2.94668 2.89748 2.11134 2.93942 2.09709 2.09613 2.96057 2.08621 2.09305 2.08812 2.08450 2.09386 2.09048 2.91731 2.09108 2.09627 2.08405 2.08704 2.08878 2.58377 2.88457 2.91918 2.08955 2.10169 2.88088 2.10150 2.09816 2.88213 2.93102 2.09680 2.09429 2.08857 2.08603 2.08896 2.88602 2.10477 2.09526 2.87218 2.09711 2.08477 1.88435 1.74544 1.89622 1.96447 2.03205 1.90824 1.91361 1.96736 1.80706 1.84136 2.10010 1.87262 1.85736 1.88827 2.00096 1.91066 1.91070 1.88568 1.86465 1.91196 1.82245 1.89297 1.80398 2.01651 2.00477 1.92730 1.95761 1.86436 1.98674 1.84825 1.87106 1.94684 1.90808 1.94124 1.87917 1.90771 1.87851 1.80982 1.96139 1.93585 1.94957 1.93782 1.87074 1.87235 1.93224 1.88748 1.94874 1.94809 1.87464 1.94899 1.91025 1.92547 1.92622 1.89310 1.85759 1.91539 1.93204 1.91018 1.91759 1.91957 1.86861 1.95041 1.95742 1.93006 1.87224 1.86909 1.88062 2.12852 2.03796 2.11607 1.98720 1.90918 1.89856 1.90341 1.90674 1.85407 1.97393 1.91465 1.92377 1.90704 1.90018 1.83934 2.14630 2.14151 1.99516 1.97476 1.92594 1.90995 1.91087 1.89295 1.84455 1.94146 1.93854 1.93276 1.87551 1.88021 1.89307 2.01265 1.91695 1.93275 1.87225 1.88735 1.83234 1.93065 1.89007 1.95407 1.87954 1.91375 1.89372 2.13303 2.14992 2.00018 1.26943 -3.09128 -0.94586 3.11908 0.82230 -1.12588 -1.02700 2.95940 1.01121 1.09567 -1.20111 3.13389 1.24163 -0.69305 -2.89793 -0.79619 -2.73088 1.34743 -2.97614 1.37236 -0.83252 0.95237 -1.12393 3.08722 2.90486 0.82856 -1.24348 -1.20111 3.00578 0.93374 -0.98811 1.11503 -3.06852 -2.91128 -0.80814 1.29150 1.12466 -3.05539 -0.95575 1.05574 -3.08993 -0.99526 -3.08746 -0.94994 1.14473 -0.96382 1.17369 -3.01482 -0.62517 -2.73341 1.45603 -2.84085 1.33409 -0.75966 1.31127 -0.79697 -2.89072 -1.01129 3.03583 0.99066 3.08017 0.84411 -1.20106 1.05567 -1.18038 3.05763 3.04525 0.92570 -1.12991 -1.11260 3.05102 0.99542 0.92521 -1.19435 3.03324 -1.67437 2.47855 0.42921 0.32563 -1.80464 2.42921 2.53796 0.40769 -1.64165 -0.98964 -3.12391 1.14107 3.13990 1.00562 -1.01258 1.04125 -1.09302 -3.11123 0.98624 -1.15193 3.09292 -3.07692 1.06810 -0.97023 -1.02587 3.11915 1.08082 -0.27800 2.90124 -2.48221 0.69703 1.76315 -1.34078 -0.96354 1.16546 -3.08902 1.12989 -3.02429 -0.99559 -3.11755 -0.98855 1.04016 0.17928 2.29921 -1.88542 2.29547 -1.86778 0.23078 -1.90056 0.21937 2.31793 0.79171 -1.34208 2.92332 2.91993 0.78614 -1.23166 -1.31063 2.83877 0.82097 -0.04155 3.07614 3.06072 -0.10478 2.75460 -1.38089 0.64171 -0.34963 1.79807 -2.46252 -1.10953 0.97872 3.08333 1.02792 3.11617 -1.06241 3.04747 -1.14747 0.95714 -0.22198 2.94168 1.91605 -1.20347 -2.36673 0.79694 0.03845 2.15583 -2.11153 -3.12515 -1.00777 1.00806 0.84642 -1.20949 2.98658 -1.30959 2.91768 0.83057 2.96889 0.91298 -1.17413 -2.65869 0.49378 1.48311 -1.64761 -0.48484 2.66763 2.22532 -0.92727 -1.99551 1.13508 0.06182 -3.09076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000012 0.005591 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.391197e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 6 43 22 4 6 8 13 5 9 23 7 12 24 10 15 11 14 25 11 26 27 10 28 29 30 31 32 33 16 34 35 36 37 38 17 18 19 39 40 17 41 42 20 21 44 45 46 47 48 22 49 50 22 51 52 1.4948 0.992 1.2597 1.5654 1.5835 1.5498 1.5545 1.5383 1.547 1.1121 1.5588 1.5419 1.1119 1.5633 1.5461 1.5593 1.5333 1.1173 1.5555 1.1098 1.1092 1.5666 1.1039 1.1076 1.105 1.1031 1.108 1.1062 1.5438 1.1065 1.1093 1.1028 1.1044 1.1053 1.3673 1.5265 1.5447 1.1057 1.1121 1.5245 1.1121 1.1103 1.525 1.551 1.1096 1.1083 1.1052 1.1039 1.1054 1.5272 1.1139 1.1087 1.52 1.1098 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 6 6 8 3 3 3 5 5 9 4 4 4 7 7 12 1 1 1 3 3 10 5 5 5 11 11 14 3 3 3 11 11 26 4 4 4 10 10 28 6 6 6 9 9 30 7 7 7 8 8 32 5 5 5 16 16 34 3 3 3 36 36 37 7 7 17 6 6 6 19 19 39 12 12 12 17 17 41 14 14 16 14 14 14 21 21 44 15 15 15 46 46 47 17 17 17 22 22 49 18 18 18 22 22 51 2 2 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 43 6 8 13 8 13 13 5 9 23 9 23 23 7 12 24 12 24 24 3 10 15 10 15 15 11 14 25 14 25 25 11 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 19 39 40 39 40 40 17 41 42 41 42 42 16 20 20 21 44 45 44 45 45 46 47 48 47 48 48 22 49 50 49 50 50 22 51 52 51 52 52 20 21 21 107.956 100.0099 108.6428 112.5502 116.4381 109.3408 109.6301 112.718 103.5383 105.4995 120.3225 107.301 106.4203 108.1903 114.6485 109.4629 109.4806 108.0403 106.8392 109.568 104.4147 108.4551 103.3599 115.5396 114.8515 110.4232 112.1701 106.8157 113.834 105.8979 107.2 111.5448 109.3349 111.2288 107.6503 109.3039 107.6347 103.6938 112.399 110.9005 111.7043 111.0228 107.1865 107.283 110.7187 108.1268 111.6675 111.6033 107.4124 111.6605 109.446 110.3259 110.367 108.4688 106.4359 109.7392 110.7039 109.4441 109.8659 109.9793 107.0703 111.7405 112.1558 110.5829 107.281 107.0946 107.7463 121.9516 116.7678 121.245 113.8438 109.381 108.7817 109.0671 109.2468 106.2432 113.0958 109.6998 110.2228 109.2616 108.879 105.3883 122.9743 122.7019 114.3115 113.1604 110.3342 109.4341 109.4811 108.4536 105.689 111.2354 111.0627 110.7394 107.465 107.7283 108.4683 115.3165 109.8256 110.7751 107.2411 108.1393 104.9824 110.6189 108.2984 111.9665 107.662 109.6496 108.5165 122.2187 123.1964 114.5811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 43 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 8 8 8 3 3 3 9 9 9 23 23 23 3 3 3 5 5 5 23 23 23 4 4 4 12 12 12 24 24 24 4 4 4 7 7 7 24 24 24 1 1 1 3 3 3 15 15 15 1 1 1 3 3 3 10 10 10 5 5 5 14 14 14 25 25 25 5 5 11 11 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 18 18 7 7 7 17 17 17 6 6 6 39 39 39 40 40 40 12 12 41 41 42 42 14 14 14 16 16 16 14 14 14 44 44 44 45 45 45 17 17 49 49 50 50 18 18 51 51 52 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 3 10 15 5 9 23 5 9 23 5 9 23 1 10 15 1 10 15 1 10 15 11 26 27 11 26 27 11 26 27 36 37 38 36 37 38 36 37 38 7 12 24 7 12 24 7 12 24 10 28 29 10 28 29 10 28 29 11 14 25 11 14 25 11 14 25 16 34 35 16 34 35 16 34 35 9 30 31 9 30 31 9 30 31 19 39 40 19 39 40 19 39 40 8 32 33 8 32 33 8 32 33 17 18 17 18 17 18 7 32 33 7 32 33 7 32 33 6 30 31 6 30 31 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:19,13,15,16,21,12,18,11,9,8,10,20,17,22,14,7,5,4,3,6,2,1/CRV:13.3,14.3,15.3,21.1/rA:52OO1CCCCCCCCCCCC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s5;s3;s7;s6;s12;s14s16;s14;s15;s17;s18;s2s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8081814 0.1344707 0.1236616 -9.89947 -9.89933 -9.89844 -9.89837 -9.89483 -9.89324 -9.89217 -9.89115 -9.89078 -9.89066 -9.88827 -9.88479 -9.88385 -9.88032 -9.88005 -9.87780 -9.87577 -0.97223 -0.93503 -0.78931 -0.76852 -0.72970 -0.71839 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0.03664 0.12089 0.00656 -0.02063 -0.05119 0.09561 0.11484 0.27687 0.06516 0.12975 0.01712 -0.11352 -0.14301 0.10591 -0.12505 -0.02583 0.00294 -0.22830 -0.08303 0.29413 -0.27653 -0.41070 -0.34422 0.06873 0.16698 0.34866 0.31593 0.25274 0.64260 0.19193 -0.00905 -0.04946 0.10224 0.37458 0.22558 0.02993 0.13882 0.23681 0.00535 0.16003 -0.09613 0.14207 0.18363 0.41933 -0.23145 0.19458 0.49064 -0.11454 0.06632 0.01251 0.05032 -0.00912 -0.02164 -0.02095 0.00981 0.00094 -0.00088 -0.00315 0.00094 0.00016 0.00307 0.00036 0.00041 0.00018 0.00052 0.00209 -0.00423 -0.00436 -0.00326 -0.00136 0.00086 -0.00206 0.00016 0.00086 0.00014 -0.00063 -0.00007 0.00002 0.00121 0.00034 0.00062 -0.00009 0.00300 0.00101 -0.00007 -0.00067 0.00088 0.00045 0.00004 0.00031 0.00007 0.00038 0.00011 0.00030 0.00023 0.00030 -0.00001 0.00009 -0.00353 -0.00099 0.00022 -0.00193 0.00126 -0.00350 -0.00058 -0.00225 -0.00047 -0.00248 -0.00280 0.00432 -0.00224 -0.01523 -0.01187 0.00699 0.00918 0.00893 0.01267 -0.02005 -0.03625 0.00392 0.01076 -0.01818 0.02715 0.00614 0.03820 0.00696 -0.00497 -0.01777 -0.00626 0.02791 -0.06887 -0.04159 0.00926 0.02046 -0.01055 0.00309 -0.04507 0.03763 0.00008 -0.07418 -0.11449 0.01299 0.01259 -0.03406 -0.03680 0.01180 -0.04858 0.01985 0.03125 0.00419 -0.03587 0.00595 0.00978 0.01996 -0.06223 -0.02891 0.00360 -0.07125 0.02419 -0.22768 -0.05048 0.01822 -0.34073 0.26580 -0.27787 -0.04120 0.03492 -0.15824 0.00915 -0.10994 -0.01403 -0.34567 -0.12578 0.18734 -0.09206 0.28713 0.22968 0.34981 -0.43848 0.02186 0.35408 0.06113 0.03846 -0.35034 0.39837 0.44152 0.06604 -0.83939 0.71823 0.99797 -0.61100 0.00551 -0.01156 0.14725 0.15598 0.25092 0.25642 0.40211 0.38017 0.11811 -0.08961 -0.40692 0.26064 -0.03952 0.05414 0.13171 0.39316 0.02143 0.22963 0.29261 0.08573 0.38650 -0.07126 0.04225 -0.05456 -0.17031 0.24579 -0.29622 0.26401 -0.57768 -0.08448 0.11625 -0.38578 -0.25699 -0.16154 -0.77311 -0.61478 -0.09772 0.70738 -0.10501 0.25588 0.49633 -0.38934 0.12987 -0.55178 -0.26495 0.16879 0.51032 0.16769 -0.13820 -0.51119 -0.05746 -0.34335 0.01525 0.20581 -0.22247 -0.39836 -0.28564 0.27891 0.11554 -0.23471 -0.15055 -0.55965 -0.58507 -0.18830 -0.63711 0.15671 0.41407 -0.00788 -0.18905 -0.21567 -0.26679 -0.33726 -0.42003 -0.85086 -0.29173 -1.18342 0.17583 0.48026 0.94581 1.28593 1.03013 0.56038 -0.00613 -0.14199 0.24700 -0.00058 -0.24784 0.10136 -0.57645 -0.50701 -0.64256 0.82144 0.05251 0.17045 -0.50412 0.57408 -0.69225 -0.00733 -0.31377 0.47230 0.55519 0.53352 -0.58203 0.41885 0.06337 -0.03037 0.31949 0.15110 -0.57299 0.90502 0.96427 0.96709 -0.14861 -0.49537 -1.12300 -0.78914 -0.87955 -2.05599 -0.64223 0.04130 -0.17944 -0.36172 -0.60345 -0.17310 0.46353 -0.00688 -0.56793 -0.27598 -0.33064 0.02744 -0.34546 -0.97084 -0.17582 0.01054 0.09600 -0.57424 0.43881 -0.02824 -0.11713 -0.44684 -0.09083 0.15098 0.10417 -0.06528 -0.03367 -0.04546 0.03216 -0.00245 0.00676 -0.07500 -0.00757 -0.00914 0.01598 0.06440 0.02403 -0.05431 -0.03461 -0.00039 0.00435 -0.06227 0.00655 0.00898 -0.03479 -0.02088 0.00608 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.5691 -0.8830 0.7580 3.7540 -170.1865 -127.0114 -133.5995 5.7104 -5.1950 2.7545 -26.5874 16.5878 9.9996 5.7104 -5.1950 2.7545 -244.2169 -6.4279 9.1533 16.3412 0.4396 15.3483 29.5368 -3.7673 -4.1775 -5.2229 -11900.5506 -1517.7108 -589.0925 115.5409 23.1355 -37.7899 -12.6364 111.3078 -3.7538 -1741.9707 -1676.7457 -335.2650 28.6416 52.2470 -8.1164 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,13,15,16,21,12,18,11,9,8,10,20,17,22,14,7,5,4,3,6,2,1/CRV:13.3,14.3,15.3,21.1/rA:52OO1CCCCCCCCCCCC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s5;s3;s7;s6;s12;s14s16;s14;s15;s17;s18;s2s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7714156 0.1323449 0.1221311 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= 264 265 267 268 268 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16280 LenP2D= 51434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 267 267 268 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.763786363747 -928.961552121119 -0.197765757372 -929.224552851933 -0.263000730814 -928.573761196107 0.650791655826 -929.229969505452 -0.656208309345 -929.303118289730 -0.073148784278 -929.303443181697 -0.000324891967 -929.303529390021 -0.000086208324 -929.303532996705 -0.000003606684 -929.303943543744 -0.000410547039 -929.303952636529 -0.000009092785 -929.303951830875 0.000000805654 -929.303952791567 -0.000000960692 -929.303952811028 -0.000000019461 -929.303952812014 -0.000000000986 -929.303952812341 -0.000000000327 -929.303952812419 -0.000000000078 -929.303952812 17 9.253051757897e+02 -6.053594176051e+03 2.253313043751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. -1.40419739e+00 -3.47399790e-01 2.98207293e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002386160 0.009098608 -0.024581255 0.075254942 -0.001172750 0.007453726 -0.004012377 0.004062674 -0.005939640 0.000812153 -0.001458148 0.001276048 -0.001977136 0.000854778 -0.009240045 0.002668045 -0.000777237 0.008532890 -0.003862897 0.004819970 0.001426897 -0.004647429 -0.003062873 -0.002090366 0.004000633 0.004929545 -0.002281675 -0.006054003 0.005195994 0.001425093 0.002026549 -0.006928308 -0.001239797 -0.001720090 0.003880481 0.002658583 0.005616615 0.004697092 0.001864643 -0.006671464 -0.009935708 -0.004768404 0.001930615 0.000330813 0.007532588 -0.003552650 0.007561772 -0.000653236 0.006100301 0.013361066 0.000164267 -0.000777233 -0.008738571 -0.001161985 -0.006052988 -0.000237391 -0.002781472 -0.002125939 0.007490126 0.005676481 -0.000130284 -0.011927247 -0.005295301 -0.051284568 -0.001845560 -0.005636838 -0.000236771 -0.001198203 0.007888459 0.001971519 0.001460588 -0.005718459 -0.003322051 0.000006241 0.004298356 0.001977041 0.001762465 -0.000652767 -0.000482967 -0.003824254 0.002424203 0.000281942 0.002338732 -0.001056541 0.001400488 0.000004143 0.003926799 -0.002334685 0.000829965 0.003344605 0.000634026 -0.002835740 0.001920464 0.000809334 0.000109827 0.000947991 -0.002080251 -0.000133229 0.000816816 -0.000377726 0.000994871 0.000987251 -0.000132162 -0.002493572 -0.001594984 0.001428002 -0.001258687 0.003130399 -0.003633784 0.004550115 0.002812510 -0.003421284 -0.006098142 0.001732296 0.000211728 -0.000047251 -0.001228103 0.001125432 -0.002981751 -0.001640687 0.000426555 0.001439785 0.000828743 0.001999741 0.000016857 0.000793282 0.000369665 -0.016001504 -0.000397541 0.001207074 -0.002114715 -0.000762732 0.002486566 0.002500409 0.001529986 -0.001606519 0.005496469 0.001474472 0.000082048 -0.001257379 -0.003368095 -0.004652258 -0.004014345 0.003370310 -0.000133226 -0.002585664 0.000543073 0.002894878 -0.001057315 -0.001295708 -0.002053913 0.002345529 0.001571097 0.002006924 0.003846628 0.001033302 0.075254942 0.008521159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.318369364332 -929.318395325152 -0.000025960820 -929.318395096877 0.000000228275 -929.318395582165 -0.000000485288 -929.318395646595 -0.000000064430 -929.318395663873 -0.000000017278 -929.318395664481 -0.000000000607 -929.318395664506 -0.000000000025 -929.318395664500 0.000000000005 -929.318395665 9 9.244100042705e+02 -6.014277704856e+03 2.234138741303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -18.751899 -18.750774 -9.985264 -9.949592 -9.907054 -9.905558 -9.905271 -9.904947 -9.903885 -9.902973 -9.902853 -9.897036 -9.894903 -9.894364 -9.894322 -9.893664 -9.888955 -9.886268 -9.885526 -9.885096 -9.882829 -9.879606 -0.945545 -0.919340 -0.785152 -0.764931 -0.728815 -0.715679 -0.693805 -0.689298 -0.665674 -0.653855 -0.638192 -0.610948 -0.599463 -0.575908 -0.561792 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13238 0.85937 0.94572 0.93228 1.34384 1.05161 1.03240 0.54311 0.27869 0.34534 1.13255 0.85914 0.97854 0.85926 1.03087 1.28541 1.04837 0.25277 0.42080 0.33036 1.17439 0.81381 0.71648 0.55896 0.85065 0.86483 0.84842 -0.07692 -0.02800 -0.10226 1.17431 0.81390 0.71542 0.61861 0.86620 0.84693 0.90911 0.02417 0.03263 0.13588 1.17430 0.81395 0.71763 0.60494 0.87102 0.85840 0.89571 0.04901 0.01296 0.09812 1.17456 0.81374 0.73692 0.55901 0.89308 0.88922 0.68924 -0.04115 0.05725 -0.05361 1.17432 0.81394 0.71898 0.61856 0.86226 0.86626 0.89204 0.01691 0.07830 0.14762 1.17429 0.81409 0.71801 0.67461 0.85995 0.88723 0.90952 0.13349 0.16531 0.21983 1.17429 0.81415 0.71945 0.65559 0.84592 0.89629 0.91602 0.10342 0.18145 0.26280 1.17429 0.81413 0.72102 0.65137 0.88150 0.84465 0.93435 0.15744 0.09470 0.24439 1.17429 0.81412 0.71948 0.65939 0.85939 0.88619 0.90820 0.08131 0.16154 0.22481 1.17427 0.81415 0.71837 0.67511 0.86492 0.89599 0.90380 0.08453 0.18845 0.20524 1.17422 0.81423 0.71922 0.74480 0.92562 0.91941 0.87004 0.26965 0.25715 0.16098 1.17439 0.81376 0.74151 0.47939 0.88976 0.89503 0.78246 -0.05973 -0.09658 0.18352 1.17428 0.81415 0.72103 0.65186 0.86218 0.89575 0.90876 0.06441 0.20841 0.21638 1.17426 0.81413 0.72090 0.66190 0.88139 0.88183 0.91018 0.10710 0.15864 0.22309 1.17439 0.81388 0.74081 0.46346 0.87241 0.90819 0.78827 -0.11208 -0.05437 0.20436 1.17425 0.81418 0.71979 0.67376 0.85489 0.90022 0.92121 0.06538 0.16888 0.22655 1.17424 0.81433 0.72245 0.69476 0.86430 0.91837 0.92279 0.14880 0.22197 0.21518 1.17422 0.81410 0.72255 0.68693 0.88436 0.88857 0.92978 0.10709 0.16173 0.24580 1.17425 0.81413 0.72346 0.67117 0.87906 0.90843 0.89773 0.11005 0.20398 0.16330 1.17470 0.81383 0.79510 0.35532 0.79949 0.88519 0.74321 0.06859 0.07841 0.11504 0.51320 0.23156 0.51713 0.25806 0.51180 0.28051 0.51357 0.29207 0.51489 0.27496 0.51658 0.27007 0.51634 0.25861 0.51549 0.26771 0.51103 0.25149 0.51508 0.26055 0.51782 0.27270 0.51607 0.26397 0.51384 0.27004 0.51421 0.25773 0.51345 0.25235 0.51263 0.26548 0.51583 0.25827 0.51438 0.28589 0.51121 0.26918 0.51253 0.27311 0.49096 0.18501 0.51129 0.25829 0.51351 0.26087 0.51230 0.26420 0.50914 0.26235 0.51107 0.27937 0.50304 0.26518 0.50526 0.24078 0.50611 0.27128 0.50967 0.24335 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464744 -0.198064 0.379634 -0.137177 -0.096025 0.281742 -0.189198 -0.556321 -0.569370 -0.517823 -0.488706 -0.524821 -0.855332 0.196498 -0.517213 -0.533419 0.200673 -0.519129 -0.697187 -0.615116 -0.545562 0.171112 0.255237 0.224804 0.207694 0.194361 0.210148 0.213346 0.225053 0.216798 0.237474 0.224368 0.209488 0.219959 0.216113 0.228059 0.234195 0.221889 0.225894 0.199739 0.219605 0.214357 0.324030 0.230418 0.225623 0.223502 0.228509 0.209558 0.231781 0.253955 0.222614 0.246977 0.00000 -1.26042320e+00 -1.39492582e-01 -1.97555956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2037 -0.3546 -0.5021 3.2621 -167.4855 -127.3619 -135.8534 9.2935 -15.5232 4.0229 -23.9185 16.2050 7.7135 9.2935 -15.5232 4.0229 -197.0153 -1.5523 -1.9839 13.9138 27.8996 -45.2061 20.5231 -1.7151 -8.0423 1.9109 -11708.4970 -1542.1323 -634.2547 289.3788 -451.0280 -7.0850 -4.7029 46.9187 5.6101 -1801.0544 -1778.5479 -346.0901 70.1020 31.2784 12.3138 0 -929.3183957 5.828E-9 2.57E-5 -17.7828561,12.0480448,5.7348113,6.9095125,-11.5410877,2.9909469 C01 [X(C20H30O2)] -1.2604232 -0.1394926 -0.197556 @ 0.000083190 -0.000058581 -0.000033305 -0.000097173 -0.000007323 -0.000024169 -0.000013720 -0.000010159 -0.000039432 -0.000001350 -0.000012520 -0.000046416 -0.000015321 0.000014468 0.000031007 -0.000006617 0.000044737 0.000104329 0.000005108 -0.000011163 -0.000030605 0.000022064 0.000010726 -0.000020108 -0.000012272 -0.000002193 0.000066104 -0.000002083 -0.000032290 -0.000076958 -0.000015731 -0.000002922 0.000018965 0.000024056 -0.000018111 -0.000002643 -0.000022437 -0.000015827 0.000017104 0.000000057 0.000015591 0.000004613 0.000022640 0.000025583 -0.000042543 -0.000004015 -0.000019077 0.000004614 -0.000035630 0.000029960 0.000001670 -0.000033109 -0.000024896 0.000029618 0.000007968 -0.000014623 0.000029584 0.000087562 -0.000016356 -0.000038857 0.000039448 0.000058450 0.000024675 0.000087914 0.000007559 -0.000007954 0.000013183 0.000004254 0.000013256 0.000004131 0.000008706 -0.000023200 0.000004140 -0.000009769 0.000002961 -0.000025315 -0.000003212 0.000012900 -0.000005400 -0.000008329 0.000000624 0.000010124 0.000001505 -0.000022929 -0.000002978 0.000016248 -0.000016224 -0.000000449 0.000007425 0.000012442 -0.000004752 0.000010314 0.000019682 0.000006033 -0.000004761 -0.000006625 0.000017858 -0.000004756 -0.000007666 -0.000010138 0.000010524 -0.000004893 -0.000002243 0.000008985 0.000002366 -0.000023028 0.000004915 0.000014753 0.000004007 0.000014092 -0.000001460 0.000011022 0.000001599 -0.000000762 -0.000014129 -0.000009966 0.000000477 0.000008676 -0.000016641 0.000014186 -0.000007293 0.000011033 -0.000009066 0.000008040 -0.000000692 -0.000007127 -0.000026527 0.000031750 -0.000000168 0.000008773 -0.000010458 -0.000002818 -0.000019863 0.000002308 0.000006812 -0.000000810 0.000005091 -0.000013758 -0.000016209 0.000007350 -0.000001390 -0.000002457 -0.000000603 -0.000001950 -0.000013780 0.000002176 0.000025751 -0.000031173 0.000010586 0.000029501 -0.000007890 -0.000031285 0.000005229 -0.000002102 -0.000019422 -0.000010195 272.21279999999985 AuxInfo=1/0/N:19,13,15,16,21,12,18,11,9,8,10,20,17,22,14,7,5,4,3,6,2,1/CRV:13.3,14.3,15.3,21.1/rA:52OO1CCCCCCCCCCCC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s5;s3;s7;s6;s12;s14s16;s14;s15;s17;s18;s2s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000201599 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,13,15,16,21,12,18,11,9,8,10,20,17,22,14,7,5,4,3,6,2,1/CRV:13.3,14.3,15.3,21.1/rA:52OO1CCCCCCCCCCCC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s5;s3;s7;s6;s12;s14s16;s14;s15;s17;s18;s2s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16491.inp" -scrdir="/scratch/" chk=000201599-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201599 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000041 0.022613 0.007211 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.4105751924 280 648 280 83 83 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 52 52 52 1.00e+00 60 F C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:19,13,15,16,21,12,18,11,9,8,10,20,17,22,14,7,5,4,3,6,2,1/CRV:13.3,14.3,15.3,21.1/rA:52OO1CCCCCCCCCCCC3CCC3CCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s3;s5;s3;s4;s6s9;s7s8;s5;s3;s7;s6;s12;s14s16;s14;s15;s17;s18;s2s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s16;s16;s1;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7714156 0.1323449 0.1221311 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= 18528 NPrTT= 92358 LenC2= 16280 LenP2D= 51434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.90D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 265 267 267 268 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.802558724489 -928.989046120878 -0.186487396390 -929.205820093888 -0.216773973009 -928.115930662210 1.089889431678 -929.183448859257 -1.067518197047 -929.317606446210 -0.134157586953 -929.317949761203 -0.000343314994 -929.318128597215 -0.000178836012 -929.318135265143 -0.000006667928 -929.318403442262 -0.000268177119 -929.318409723484 -0.000006281222 -929.318405878249 0.000003845235 -929.318411099411 -0.000005221162 -929.318411252092 -0.000000152681 -929.318411256922 -0.000000004830 -929.318411257450 -0.000000000528 -929.318411257470 -0.000000000020 -929.318411257494 -0.000000000023 -929.318411257 18 9.244099201332e+02 -6.014277621268e+03 2.234138714685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 780000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.33D+02 6.77D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 5.17D+01 2.74D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 7.36D-02 2.48D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 2.37D-05 3.21D-04. 71 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.49D-09 3.35D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.47D-13 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 698 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.182 4.764 203.270 5.260 3.089 161.834 358.943 15.585 361.832 23.485 10.212 313.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10330.900S Fri Nov 3 20:41:28 2017 -18.75191 -18.75077 -9.98526 -9.94960 -9.90706 -9.90556 -9.90527 -9.90495 -9.90388 -9.90297 -9.90285 -9.89703 -9.89490 -9.89436 -9.89432 -9.89366 -9.88895 -9.88627 -9.88553 -9.88510 -9.88283 -9.87961 -0.94555 -0.91934 -0.78515 -0.76493 -0.72881 -0.71568 -0.69380 -0.68930 -0.66567 -0.65385 -0.63819 -0.61095 -0.59946 -0.57591 -0.56179 -0.55249 -0.53117 -0.52117 -0.48445 -0.48270 -0.47519 -0.44086 -0.43872 -0.43021 -0.41607 -0.41559 -0.40837 -0.40676 -0.39709 -0.39188 -0.38814 -0.37569 -0.37041 -0.36464 -0.36131 -0.35758 -0.35020 -0.34297 -0.34039 -0.33622 -0.32959 -0.32705 -0.31924 -0.31700 -0.31448 -0.30955 -0.30531 -0.30031 -0.29570 -0.29251 -0.28694 -0.28296 -0.28051 -0.27510 -0.26622 -0.25236 -0.24973 -0.24150 -0.21115 -0.19878 -0.19123 -0.06099 -0.01070 0.03596 0.07118 0.07406 0.08379 0.08809 0.08916 0.09429 0.09650 0.10631 0.10867 0.11328 0.11808 0.12044 0.12113 0.12768 0.12942 0.13317 0.14058 0.14254 0.14480 0.14809 0.15194 0.15723 0.15951 0.16155 0.16694 0.16724 0.17619 0.17739 0.17934 0.18487 0.18683 0.19121 0.19391 0.19767 0.20268 0.20519 0.20634 0.21039 0.21498 0.22254 0.22533 0.23024 0.23241 0.23455 0.24199 0.24691 0.24876 0.25311 0.26283 0.26923 0.27279 0.28034 0.29480 0.29813 0.30010 0.30818 0.31756 0.32025 0.32202 0.32788 0.33620 0.33862 0.34938 0.35239 0.35796 0.36229 0.36629 0.37554 0.38301 0.38592 0.39356 0.40258 0.41095 0.41253 0.42192 0.42519 0.42744 0.43196 0.44013 0.44757 0.45208 0.46395 0.47891 0.48264 0.48755 0.49083 0.49561 0.50379 0.51060 0.51391 0.52396 0.53556 0.54058 0.55124 0.55743 0.56467 0.57001 0.58538 0.59234 0.59597 0.61340 0.61947 0.62142 0.63823 0.65037 0.69041 0.70377 0.71905 0.71974 0.73168 0.74825 0.76803 0.78671 0.82091 0.82640 0.83748 0.85091 0.88224 0.88918 0.90380 0.90837 0.91701 0.91999 0.92957 0.93722 0.94576 0.95799 0.96442 0.97745 0.98735 1.00433 1.00605 1.01497 1.04345 1.04688 1.06478 1.07418 1.08514 1.09579 1.10946 1.11036 1.12297 1.13085 1.13971 1.14569 1.15300 1.16466 1.17281 1.18100 1.19302 1.20562 1.21533 1.22254 1.24559 1.24749 1.26909 1.27537 1.28787 1.30254 1.31937 1.33899 1.37757 1.40343 1.40816 1.43253 1.45806 1.49682 1.56174 1.62139 1.66825 1.67451 1.80637 22.39346 22.48417 22.51693 22.58836 22.59666 22.61438 22.61753 22.63236 22.65202 22.65594 22.66678 22.67294 22.68391 22.69368 22.70132 22.72118 22.74782 22.75886 22.76931 22.81583 41.54346 41.57873 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.464708 -0.198067 0.379591 -0.137057 -0.096088 0.281617 -0.189161 -0.556403 -0.569388 -0.517841 -0.488632 -0.524762 -0.855315 0.196398 -0.517143 -0.533408 0.200658 -0.519115 -0.697190 -0.615074 -0.545511 0.171087 0.255232 0.224821 0.207692 0.194378 0.210161 0.213349 0.225057 0.216814 0.237478 0.224352 0.209482 0.219950 0.216092 0.228054 0.234198 0.221886 0.225883 0.199730 0.219598 0.214351 0.324042 0.230421 0.225630 0.223500 0.228507 0.209560 0.231772 0.253945 0.222603 0.246973 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 O O C C C C C C C C C C C C C C C C C C C C -0.140665 -0.198067 0.379591 0.118175 0.128732 0.281617 0.018532 -0.151864 -0.130982 -0.063550 -0.054799 -0.088720 -0.171176 0.196398 -0.091529 -0.099459 0.200658 -0.063063 -0.035624 -0.129357 -0.075934 0.171087 0.00000 -1.25955521e+00 -1.40627073e-01 -2.02411647e-01 2.64182333e+02 4.76391467e+00 2.03270444e+02 5.25999193e+00 3.08873043e+00 1.61833904e+02 -10.3637 -7.8812 -0.0007 -0.0005 0.0001 4.3893 32.1769 56.4619 61.2171 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7649 56.3472 61.0894 89.2158 101.0660 118.2704 129.6127 146.8404 173.5736 193.6527 200.9809 206.8879 231.8774 250.1615 259.4548 277.8986 291.5629 317.0609 321.8790 343.5933 345.4714 356.9789 365.1525 386.3407 404.9541 414.6185 431.5341 439.8016 457.6101 475.6499 489.2680 523.9890 543.5505 562.4267 592.9728 609.4794 631.3468 653.0488 689.7868 766.6903 774.5372 783.1017 787.0106 811.0696 827.4309 839.2077 843.5338 865.9360 884.1740 909.2118 917.3864 934.7494 954.0647 964.6262 977.6125 987.6048 995.9926 1003.0412 1014.3440 1018.1263 1031.9616 1040.5117 1056.2588 1078.8686 1087.3386 1098.0468 1100.6871 1105.5722 1116.8342 1129.2264 1133.9180 1143.1978 1153.3181 1166.9747 1174.4833 1183.9515 1194.4404 1197.6821 1209.8316 1213.3471 1223.1219 1240.4205 1248.3017 1252.8559 1255.6327 1258.2567 1271.7764 1282.5444 1286.9508 1290.9093 1298.9829 1310.5313 1314.4684 1326.2809 1330.6269 1334.1864 1337.3880 1340.5540 1341.8992 1354.1396 1363.8956 1376.6794 1391.1355 1392.7573 1424.2754 1440.3660 1454.2938 1457.2564 1458.2604 1459.6291 1464.4169 1469.7901 1471.5132 1472.6955 1479.4780 1490.6662 1491.5096 1499.8082 1638.1981 1686.2260 2890.7969 2932.7400 2939.3739 2943.3688 2946.1964 2953.5186 2958.8987 2961.9623 2969.4031 2975.6246 2981.3514 2984.3545 2984.8419 2988.0224 2988.7747 3004.0039 3010.3765 3012.4576 3013.9148 3030.4411 3036.1004 3040.5390 3051.7396 3072.8800 3074.9628 3078.6653 3081.8238 3084.7652 3089.4130 3539.9067 5.6583 3.4681 4.2620 3.3437 2.1460 2.4150 2.5843 2.9629 2.3171 2.4927 2.6779 1.4795 2.2462 1.9013 1.9463 2.0793 2.0970 2.9908 1.3235 2.5453 2.8952 2.5685 2.1000 3.0166 2.6792 2.8799 3.5259 2.6661 3.2232 2.9919 3.5493 2.4458 3.0576 3.7976 3.6556 3.1201 3.5415 2.6039 2.5186 2.6637 2.4279 1.4027 1.7872 1.8092 2.1935 1.9311 2.3130 2.0527 2.1104 1.8294 2.1170 1.9035 1.6983 2.1904 2.4240 2.4149 2.2226 2.1879 1.7866 1.8515 2.0662 2.6622 2.0531 1.7901 2.1619 1.6920 2.1589 1.5192 2.0960 1.9951 2.3778 1.6411 1.8164 1.6000 2.0449 1.5461 1.6875 1.5066 2.1977 1.6901 1.3607 1.3991 1.4272 1.4863 1.6799 1.5773 1.3995 1.4024 1.3586 1.3282 1.4131 1.6463 1.4160 1.5482 1.3665 1.5817 1.5545 1.5000 1.6144 1.4704 1.9800 1.5323 1.2061 1.2000 1.0790 1.0928 1.0760 1.0929 1.0830 1.0777 1.0831 1.0911 1.0794 1.0491 1.0763 1.0580 1.0680 1.0572 9.7503 7.4596 1.0790 1.0655 1.0628 1.0790 1.0663 1.0596 1.0787 1.0611 1.0741 1.0656 1.0611 1.0597 1.0362 1.0451 1.0860 1.0902 1.0971 1.0864 1.0744 1.0916 1.1009 1.1016 1.0990 1.0982 1.0996 1.0975 1.1003 1.0992 1.0995 1.0654 0.0034 0.0065 0.0094 0.0157 0.0129 0.0199 0.0256 0.0376 0.0411 0.0551 0.0637 0.0373 0.0712 0.0701 0.0772 0.0946 0.1050 0.1771 0.0808 0.1770 0.2036 0.1928 0.1650 0.2653 0.2589 0.2917 0.3869 0.3038 0.3977 0.3988 0.5006 0.3956 0.5322 0.7078 0.7573 0.6829 0.8317 0.6543 0.7061 0.9225 0.8581 0.5068 0.6522 0.7012 0.8848 0.8013 0.9697 0.9069 0.9721 0.8910 1.0497 0.9799 0.9108 1.2009 1.3650 1.3878 1.2991 1.2969 1.0831 1.1308 1.2964 1.6982 1.3496 1.2276 1.5060 1.2019 1.5410 1.0941 1.5404 1.4989 1.8013 1.2637 1.4235 1.2838 1.6620 1.2769 1.4185 1.2733 1.8953 1.4660 1.1993 1.2683 1.3103 1.3745 1.5605 1.4713 1.3337 1.3591 1.3258 1.3041 1.4048 1.6660 1.4415 1.6045 1.4255 1.6588 1.6381 1.5882 1.7128 1.5886 2.1701 1.7110 1.3752 1.3715 1.2896 1.3358 1.3408 1.3675 1.3569 1.3528 1.3685 1.3888 1.3770 1.3406 1.3880 1.3852 1.3998 1.4011 15.4171 12.4968 5.3128 5.3994 5.4100 5.5077 5.4534 5.4457 5.5643 5.4847 5.5801 5.5592 5.5568 5.5607 5.4390 5.4977 5.7156 5.7964 5.8580 5.8089 5.7500 5.9066 5.9791 6.0003 6.0305 6.1098 6.1256 6.1290 6.1572 6.1626 6.1831 7.8662 2.6797 1.4224 2.3327 0.5157 0.0479 0.1456 1.3236 2.2116 0.3596 0.0396 0.9457 1.0798 1.3849 5.8489 0.6617 4.5368 3.0258 3.4546 119.0110 2.5408 1.1806 38.7163 6.6525 10.5442 5.3793 21.4039 1.3593 1.8360 11.0722 1.8386 2.7874 0.9367 2.7048 3.7276 0.4365 0.6631 0.8357 0.5256 5.3345 1.8868 4.2066 0.7871 5.8053 1.5253 0.6212 11.3553 1.9755 1.4344 10.2783 4.1668 25.9226 13.0487 12.6795 13.2772 9.4437 11.1184 0.8230 0.5241 3.5763 0.2507 0.2290 1.8195 2.1845 0.9253 20.8871 12.4784 6.4132 5.1369 11.9183 2.6564 10.3797 2.2859 1.9905 7.8482 1.4101 3.1227 14.6505 7.2521 13.7643 4.7977 2.4422 0.8209 8.9943 9.5754 8.0294 19.2049 1.4211 9.2633 2.9329 2.1282 1.5948 3.7384 2.0636 2.1862 0.8816 9.5282 6.5249 5.6444 7.8280 0.2586 5.3997 4.1471 14.6023 24.7785 10.9881 16.6107 4.8410 6.6699 2.3860 4.4760 2.9103 12.4850 12.5986 5.4141 9.5349 10.9317 6.7413 2.4231 206.5453 0.1788 16.0451 11.8587 64.5836 6.3722 24.6752 45.9706 15.8251 28.9888 22.8832 14.8650 23.8509 33.8203 40.3653 22.4782 69.3790 10.5226 23.4661 43.5305 43.6129 15.1627 36.4772 72.8898 24.2437 18.9368 51.6420 26.0230 41.5297 21.8576 41.6445 3.5236 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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