Gaussian 09 GINC-KIMIK2030 CBGUSER 000134100 EM64L-G09RevD.01 7-Jul-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 387.10656999999975 0 1 AuxInfo=1/0/N:19,18,15,12,21,10,17,11,20,13,9,22,4,5,6,16,14,8,7,1,3,2/CRV:12.3,21.1/rA:51IOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s6;s2s7;s9s12;s1s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31060.inp" -scrdir="/scratch/" chk=000134100.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 000134100 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 51 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 14 51 22 5 6 12 23 8 10 24 7 13 25 11 14 18 9 17 19 15 20 26 11 27 28 29 30 15 31 32 16 33 34 16 35 36 37 38 21 39 40 41 42 43 44 45 46 22 47 48 22 49 50 2.1467 1.4175 0.9722 1.2308 1.5634 1.5331 1.5345 1.0949 1.5754 1.5522 1.1019 1.5411 1.529 1.1031 1.5345 1.543 1.5501 1.5637 1.556 1.5488 1.5328 1.5312 1.1017 1.5395 1.0941 1.0956 1.0978 1.0967 1.5259 1.0963 1.0977 1.5477 1.0967 1.0944 1.5502 1.0971 1.097 1.0961 1.0965 1.5271 1.0984 1.0962 1.0945 1.0963 1.0931 1.0928 1.0949 1.0936 1.5111 1.0941 1.0965 1.5101 1.0957 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 13 6 6 6 11 11 14 5 5 5 9 9 17 8 8 8 15 15 20 5 5 5 11 11 27 7 7 7 10 10 29 4 4 4 15 15 31 6 6 6 16 16 33 2 2 2 7 7 16 9 9 9 12 12 36 1 1 1 13 13 14 8 8 8 21 21 39 7 7 7 41 41 42 8 8 8 44 44 45 9 9 9 22 22 47 17 17 17 22 22 49 3 3 20 2 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 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 20 20 20 21 21 21 21 21 21 22 22 22 51 6 12 23 12 23 23 8 10 24 10 24 24 7 13 25 13 25 25 11 14 18 14 18 18 9 17 19 17 19 19 15 20 26 20 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 7 16 35 16 35 35 12 36 37 36 37 37 13 14 38 14 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 21 107.4914 108.6284 111.1798 109.6521 111.3803 108.7818 107.1766 111.9834 111.9897 106.2249 114.3987 106.2705 105.2142 112.6921 119.0363 106.6266 103.5725 108.3953 106.0003 108.0588 99.3648 114.736 114.5841 109.4119 110.5035 107.5593 110.3564 110.9111 107.1496 112.0991 108.6996 112.5353 113.1888 106.9743 110.832 106.6283 106.1753 113.4224 110.4695 109.8869 108.9796 107.4816 106.3147 111.5975 110.0414 110.7099 108.4484 109.5856 106.2933 112.331 110.1163 109.7857 108.722 109.052 106.6629 104.0058 110.3588 111.6083 109.6862 114.1854 107.0108 112.414 111.4432 107.4821 103.8712 110.1399 111.5406 111.2396 109.7945 110.7321 108.6367 109.9114 106.3871 111.4957 110.7255 107.7922 105.9199 109.8688 111.0705 114.0158 109.018 110.6964 108.363 107.9345 106.5231 112.5123 110.615 112.773 107.0073 106.8121 106.7648 112.6301 111.2352 112.4115 107.3842 106.5221 106.272 110.2654 112.4154 109.6834 108.7629 108.1074 107.4757 111.6313 109.2564 111.3855 108.6963 108.2308 107.5181 121.3633 121.3299 117.0484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D195 51 51 51 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 14 14 14 5 5 5 17 17 17 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 9 9 9 17 17 17 8 8 8 20 20 20 26 26 26 8 8 8 15 15 15 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 2 7 7 7 35 35 35 8 8 8 39 39 39 40 40 40 9 9 47 47 48 48 17 17 49 49 50 50 2 2 2 4 4 4 4 4 4 4 4 4 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 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 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 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 7 16 35 8 10 24 8 10 24 8 10 24 7 13 25 7 13 25 7 13 25 15 31 32 15 31 32 15 31 32 9 17 19 9 17 19 9 17 19 11 27 28 11 27 28 11 27 28 11 14 18 11 14 18 11 14 18 16 33 34 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 2 16 35 2 16 35 2 16 35 41 42 43 41 42 43 41 42 43 15 20 26 15 20 26 15 20 26 21 39 40 21 39 40 21 39 40 44 45 46 44 45 46 44 45 46 12 36 37 12 36 37 12 36 37 22 47 48 22 47 48 22 47 48 7 29 30 7 29 30 7 29 30 9 36 37 9 36 37 9 36 37 1 14 38 1 14 38 1 14 38 1 13 38 1 13 38 1 13 38 22 49 50 22 49 50 22 49 50 3 21 3 21 3 21 3 20 3 20 3 20 -60.5246 -176.6679 60.834 177.951 -52.0002 62.3472 55.0498 -174.9014 -60.554 -63.288 66.7609 -178.8918 59.8303 -178.6318 -58.9754 -177.3895 -55.8516 63.8049 -59.4772 62.0606 -178.2829 -53.5997 -174.9316 67.9205 -174.9038 63.7644 -53.3836 66.2202 -55.1116 -172.2596 -55.6509 -172.2207 67.2592 175.5561 58.9863 -61.5337 59.9252 -56.6446 -177.1647 49.9254 -72.7603 170.2462 178.7152 56.0295 -60.9639 -65.0417 172.2726 55.2791 -62.4099 177.7708 59.9415 167.6379 47.8185 -70.0107 55.3588 -64.4605 177.7102 -160.6991 -43.1258 75.7305 -34.6886 82.8847 -158.259 79.3246 -163.1021 -44.2458 56.7547 -63.6892 179.1053 166.4722 46.0282 -71.1772 -68.8046 170.7515 53.5461 -162.8671 -42.2575 77.3057 82.2383 -157.152 -37.5888 -41.9068 78.7029 -161.7339 61.6362 -178.7472 -59.265 -176.7473 -57.1307 62.3514 -49.6828 69.9338 -170.5841 57.1749 -176.1974 -59.6063 175.8266 -57.5456 59.0454 -65.0018 61.626 178.217 172.1811 50.9575 -65.9013 55.3567 -65.8669 177.2743 -65.9825 172.7938 55.935 -54.8331 65.7821 -175.1778 65.413 -173.9718 -54.9318 -176.3307 -55.7155 63.3245 -57.6209 -177.904 64.913 174.4985 54.2154 -62.9675 59.3664 -60.9168 -178.0997 54.4132 -67.1341 173.3569 -178.0627 60.39 -59.119 -62.6481 175.8047 56.2956 -52.5768 68.796 -175.5707 70.9285 -167.6986 -52.0654 -174.2516 -52.8788 62.7545 54.7755 175.7403 -68.2306 176.9023 -62.1329 53.8963 -67.163 53.8018 169.8309 -112.7971 7.7234 127.7628 129.1648 -110.3147 9.7246 9.0793 129.5998 -110.3609 -95.8399 143.1402 23.889 142.8984 21.8785 -97.3728 24.2938 -96.7261 144.0226 -50.501 -170.7532 70.6119 71.0856 -49.1666 -167.8014 -173.9283 65.8194 -52.8154 136.954 -48.8116 -99.3544 74.88 17.0538 -168.7118 -138.7769 46.9867 -18.1965 167.567 98.293 -75.9435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 17955 NPrTT= 88524 LenC2= 16363 LenP2D= 52475. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 7.27D-04 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00229 0.00234 0.00441 0.00460 0.00485 0.00540 0.00574 0.00611 0.00680 0.00876 0.01379 0.01517 0.01683 0.01857 0.02096 0.02472 0.02638 0.02914 0.03482 0.03536 0.03647 0.03865 0.03910 0.04061 0.04096 0.04258 0.04372 0.04406 0.04615 0.04678 0.04701 0.04786 0.04847 0.04878 0.04884 0.04936 0.05025 0.05207 0.05236 0.05341 0.05366 0.05387 0.05433 0.05510 0.05620 0.05644 0.05713 0.05747 0.05819 0.05906 0.05986 0.06046 0.06821 0.07317 0.07395 0.07532 0.07737 0.07988 0.08081 0.08170 0.08271 0.08469 0.08540 0.08615 0.08998 0.09151 0.09387 0.09790 0.10069 0.10786 0.11287 0.11790 0.12453 0.12545 0.13403 0.13494 0.14289 0.14825 0.15258 0.15908 0.16009 0.16013 0.16047 0.16121 0.16207 0.16644 0.16866 0.17909 0.18512 0.18834 0.19788 0.21003 0.21428 0.21737 0.23199 0.25043 0.25548 0.26359 0.26417 0.26613 0.27331 0.27588 0.27847 0.27921 0.28034 0.28292 0.28484 0.28636 0.29102 0.29221 0.29431 0.29643 0.29915 0.30840 0.31532 0.33304 0.33527 0.33568 0.33868 0.33904 0.33966 0.34005 0.34028 0.34054 0.34075 0.34087 0.34116 0.34119 0.34130 0.34153 0.34159 0.34203 0.34248 0.34266 0.34275 0.34301 0.34334 0.34391 0.34463 0.34545 0.34762 0.34887 0.38835 0.45296 0.56856 0.89527 RFO step: Lambda=-5.89247158D-07. 1 2 0.00111506 0.00000079 0.00000050 0.00000025 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 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 D188 D189 D190 D191 D192 D193 D194 D195 4.23453 2.75516 1.87407 2.38255 2.96395 2.91242 2.92550 2.09831 2.98445 2.94363 2.11023 2.95177 2.94062 2.10649 2.92095 2.93851 2.93265 2.97243 2.94945 2.93634 2.91942 2.93696 2.10576 2.93618 2.09103 2.09007 2.09862 2.09133 2.91711 2.09280 2.09995 2.94481 2.09260 2.08084 2.94301 2.10121 2.09406 2.09596 2.08143 2.93696 2.09696 2.08975 2.08821 2.08473 2.08369 2.08507 2.08802 2.08703 2.88368 2.09759 2.08789 2.88554 2.08645 2.09734 1.89881 1.89092 1.93619 1.90764 1.94993 1.89131 1.88707 1.95931 1.96212 1.84121 1.98386 1.84454 1.85965 1.97027 2.08198 1.85590 1.82652 1.85392 1.86126 1.88428 1.73149 1.98837 2.00470 1.93347 1.91512 1.87239 1.91372 1.94485 1.86868 1.95218 1.91007 1.96474 1.96852 1.84747 1.94553 1.86349 1.86518 1.98669 1.91987 1.90996 1.90183 1.88734 1.85315 1.93525 1.90245 1.93139 1.90819 1.91810 1.86702 1.95869 1.91795 1.89900 1.92023 1.90348 1.86176 1.80518 1.94936 1.95783 1.91122 1.96944 1.87175 1.95549 1.97895 1.92607 1.79251 1.89285 1.91238 1.93652 1.90975 1.91868 1.91854 1.92140 1.85730 1.99777 1.93640 1.77018 1.86661 1.97338 1.91952 1.98830 1.89760 1.92486 1.89882 1.88583 1.86434 1.96440 1.90645 1.94928 1.87481 1.87354 1.89257 1.96145 1.93579 1.95058 1.87802 1.86750 1.86576 1.95445 1.90959 1.93371 1.89579 1.89695 1.87109 1.96658 1.94058 1.90658 1.89752 1.87898 1.87015 2.13524 2.13430 2.01361 -3.03583 1.22812 -0.92469 3.11805 -0.90231 1.11757 0.97167 -3.04870 -1.02881 -1.10756 1.15526 -3.10804 1.03953 -3.08858 -0.98656 -3.10562 -0.95054 1.15148 -1.02844 1.12664 -3.05452 -0.93472 -3.07730 1.17338 -3.04665 1.09395 -0.93855 1.15684 -0.98575 -3.01825 -0.98527 -3.00881 1.15699 3.04638 1.02284 -1.09454 1.01318 -1.01036 -3.12775 0.87466 -1.26524 2.98841 3.12476 0.98487 -1.04468 -1.13408 3.00921 0.97967 -1.09587 3.09262 1.05950 2.89671 0.80201 -1.23111 0.93140 -1.16330 3.08677 -2.72248 -0.66872 1.43334 -0.49868 1.55507 -2.62605 1.46139 -2.76804 -0.66598 0.99031 -1.11114 3.12347 2.90333 0.80188 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0.00033 0.00039 -0.00013 0.00028 -0.00007 0.00012 -0.00009 -0.00014 0.00004 0.00005 0.00002 -0.00005 0.00002 -0.00009 0.00001 -0.00001 -0.00006 0.00002 0.00005 0.00000 -0.00004 0.00007 -0.00003 0.00000 -0.00001 0.00001 0.00017 0.00007 -0.00036 0.00024 0.00001 -0.00012 0.00021 0.00013 -0.00037 0.00002 0.00016 -0.00012 -0.00006 0.00009 -0.00003 0.00003 -0.00004 0.00001 0.00027 -0.00044 -0.00048 0.00004 0.00021 0.00038 0.00022 -0.00009 0.00011 -0.00018 0.00003 -0.00010 0.00001 -0.00006 0.00020 -0.00016 -0.00005 0.00004 -0.00009 -0.00003 0.00025 -0.00009 -0.00002 -0.00002 -0.00016 0.00007 -0.00013 0.00022 0.00000 0.00002 -0.00015 -0.00014 0.00002 0.00003 0.00020 0.00006 -0.00002 0.00000 0.00001 0.00069 0.00044 0.00078 0.00082 0.00040 0.00071 0.00085 0.00044 0.00074 0.00106 0.00064 0.00095 -0.00014 0.00008 -0.00023 -0.00026 -0.00004 -0.00035 -0.00032 -0.00010 -0.00041 -0.00022 -0.00024 -0.00028 -0.00016 -0.00018 -0.00021 -0.00029 -0.00031 -0.00034 -0.00103 -0.00115 -0.00119 -0.00076 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-0.00009 -0.00014 -0.00004 -0.00004 -0.00013 -0.00004 -0.00003 -0.00049 -0.00084 -0.00020 -0.00078 -0.00113 -0.00049 -0.00081 -0.00116 -0.00052 0.00106 0.00097 0.00045 0.00072 0.00063 0.00011 0.00058 0.00049 -0.00002 0.00011 0.00029 0.00028 0.00001 0.00018 0.00017 -0.00020 -0.00002 -0.00003 -0.00155 -0.00075 -0.00142 -0.00062 -0.00127 -0.00048 0.00160 0.00081 0.00134 0.00055 0.00154 0.00074 4.23521 2.75550 1.87402 2.38248 2.96398 2.91231 2.92553 2.09825 2.98416 2.94362 2.11020 2.95208 2.94081 2.10641 2.92081 2.93862 2.93247 2.97260 2.94961 2.93638 2.91934 2.93698 2.10569 2.93612 2.09100 2.09007 2.09866 2.09127 2.91706 2.09278 2.09990 2.94441 2.09250 2.08088 2.94285 2.10106 2.09403 2.09594 2.08139 2.93704 2.09690 2.08973 2.08817 2.08469 2.08367 2.08509 2.08800 2.08695 2.88361 2.09747 2.08786 2.88546 2.08642 2.09723 1.89940 1.89091 1.93608 1.90772 1.94997 1.89148 1.88691 1.95890 1.96228 1.84136 1.98372 1.84473 1.85977 1.97033 2.08213 1.85592 1.82654 1.85396 1.86094 1.88409 1.73144 1.98829 2.00484 1.93346 1.91529 1.87212 1.91366 1.94423 1.86893 1.95250 1.91046 1.96461 1.96880 1.84739 1.94565 1.86340 1.86504 1.98673 1.91992 1.90998 1.90178 1.88737 1.85306 1.93526 1.90243 1.93132 1.90821 1.91815 1.86702 1.95865 1.91801 1.89897 1.92023 1.90347 1.86177 1.80536 1.94943 1.95747 1.91146 1.96946 1.87164 1.95571 1.97908 1.92570 1.79253 1.89301 1.91226 1.93646 1.90984 1.91865 1.91857 1.92136 1.85731 1.99804 1.93596 1.76970 1.86665 1.97359 1.91990 1.98852 1.89751 1.92497 1.89864 1.88586 1.86424 1.96442 1.90639 1.94948 1.87466 1.87349 1.89261 1.96136 1.93575 1.95083 1.87793 1.86748 1.86574 1.95429 1.90965 1.93358 1.89602 1.89695 1.87111 1.96643 1.94044 1.90660 1.89755 1.87918 1.87021 2.13523 2.13429 2.01362 -3.03514 1.22856 -0.92391 3.11887 -0.90191 1.11828 0.97252 -3.04826 -1.02807 -1.10650 1.15590 -3.10709 1.03939 -3.08849 -0.98679 -3.10588 -0.95058 1.15113 -1.02875 1.12655 -3.05493 -0.93494 -3.07755 1.17310 -3.04681 1.09377 -0.93876 1.15655 -0.98606 -3.01859 -0.98630 -3.00996 1.15580 3.04563 1.02196 -1.09546 1.01223 -1.01143 -3.12886 0.87433 -1.26556 2.98815 3.12387 0.98398 -1.04549 -1.13473 3.00856 0.97909 -1.09608 3.09233 1.05907 2.89624 0.80147 -1.23179 0.93126 -1.16352 3.08641 -2.72190 -0.66772 1.43398 -0.49788 1.55629 -2.62519 1.46211 -2.76689 -0.66519 0.99055 -1.11092 3.12373 2.90347 0.80200 -1.24653 -1.19751 2.98421 0.93567 -2.91306 -0.78312 1.24011 1.36672 -2.78653 -0.76329 -0.82496 1.30498 -2.95497 0.86600 2.94656 -1.24304 2.99414 -1.20849 0.88509 -1.05710 1.02346 3.11704 1.00683 -3.05604 -1.02252 3.05990 -1.00296 1.03056 -1.13013 1.09019 3.12371 2.99945 0.87903 -1.15955 0.97377 -1.14665 3.09795 -1.14610 3.01667 0.97809 -0.94733 1.15552 -3.04741 1.14792 -3.03241 -0.95215 -3.06663 -0.96377 1.11649 -1.00636 -3.12634 1.12304 3.04426 0.92427 -1.10953 1.01339 -1.10660 -3.14040 0.94747 -1.15564 3.06828 -3.10540 1.07468 -0.98459 -1.07554 3.10455 1.04528 -0.92019 1.17784 -3.06103 1.22963 -2.95553 -0.91122 -3.04658 -0.94854 1.09576 0.95126 3.06611 -1.17656 3.09261 -1.07572 0.96480 -1.15419 0.96066 3.00118 -2.15404 -0.00211 2.11387 2.04862 -2.08264 0.03334 -0.03479 2.11713 -2.05007 -1.47992 2.61338 0.46375 2.68925 0.49937 -1.65027 0.67992 -1.50996 2.62359 -0.88776 -3.02290 1.19990 1.23203 -0.90310 -2.96349 -3.03344 1.11461 -0.94578 2.30417 -0.82796 -1.86801 1.28305 0.16241 -2.96971 -2.33661 0.79552 -0.17752 2.95461 1.84311 -1.30795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000028 0.006403 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.807984e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 14 51 22 5 6 12 23 8 10 24 7 13 25 11 14 18 9 17 19 15 20 26 11 27 28 29 30 15 31 32 16 33 34 16 35 36 37 38 21 39 40 41 42 43 44 45 46 22 47 48 22 49 50 2.2408 1.458 0.9917 1.2608 1.5685 1.5412 1.5481 1.1104 1.5793 1.5577 1.1167 1.562 1.5561 1.1147 1.5457 1.555 1.5519 1.5729 1.5608 1.5538 1.5449 1.5542 1.1143 1.5538 1.1065 1.106 1.1105 1.1067 1.5437 1.1075 1.1112 1.5583 1.1074 1.1011 1.5574 1.1119 1.1081 1.1091 1.1014 1.5542 1.1097 1.1058 1.105 1.1032 1.1026 1.1034 1.1049 1.1044 1.526 1.11 1.1049 1.527 1.1041 1.1099 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 5 6 6 12 4 4 4 8 8 10 4 4 4 7 7 13 6 6 6 11 11 14 5 5 5 9 9 17 8 8 8 15 15 20 5 5 5 11 11 27 7 7 7 10 10 29 4 4 4 15 15 31 6 6 6 16 16 33 2 2 2 7 7 16 9 9 9 12 12 36 1 1 1 13 13 14 8 8 8 21 21 39 7 7 7 41 41 42 8 8 8 44 44 45 9 9 9 22 22 47 17 17 17 22 22 49 3 3 20 2 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 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 20 20 20 21 21 21 21 21 21 22 22 22 51 6 12 23 12 23 23 8 10 24 10 24 24 7 13 25 13 25 25 11 14 18 14 18 18 9 17 19 17 19 19 15 20 26 20 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 7 16 35 16 35 35 12 36 37 36 37 37 13 14 38 14 38 38 21 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 22 49 50 49 50 50 20 21 21 108.7939 108.342 110.9356 109.2997 111.7229 108.3641 108.121 112.2601 112.4212 105.4935 113.6666 105.6843 106.5502 112.888 119.2888 106.3354 104.6517 106.2218 106.6424 107.9615 99.207 113.9254 114.8607 110.7799 109.7282 107.2799 109.6478 111.432 107.0674 111.8514 109.4392 112.5714 112.7878 105.852 111.4705 106.7701 106.8669 113.8289 110.0006 109.4327 108.9671 108.1367 106.1778 110.8819 109.0022 110.6604 109.3312 109.8991 106.9722 112.2248 109.8902 108.8048 110.0213 109.0613 106.6708 103.4292 111.6904 112.1752 109.5049 112.8407 107.2435 112.0414 113.3854 110.3559 102.7033 108.4522 109.5715 110.9544 109.4205 109.9322 109.9245 110.0883 106.4156 114.4636 110.9475 101.424 106.9487 113.0664 109.9804 113.9214 108.7247 110.2861 108.7943 108.0499 106.8189 112.5521 109.2314 111.6854 107.4189 107.3461 108.4363 112.3829 110.9125 111.7601 107.6027 106.9998 106.9001 111.9819 109.4112 110.7936 108.621 108.6874 107.2054 112.6767 111.1871 109.2387 108.7198 107.6578 107.1516 122.3404 122.2863 115.3713 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 51 51 51 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 14 14 14 18 18 18 6 6 6 11 11 11 18 18 18 6 6 6 11 11 11 14 14 14 5 5 5 17 17 17 19 19 19 5 5 5 9 9 9 19 19 19 5 5 5 9 9 9 17 17 17 8 8 8 20 20 20 26 26 26 8 8 8 15 15 15 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 2 2 2 7 7 7 35 35 35 8 8 8 39 39 39 40 40 40 9 9 47 47 48 48 17 17 49 49 50 2 2 2 4 4 4 4 4 4 4 4 4 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 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 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 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 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 7 16 35 8 10 24 8 10 24 8 10 24 7 13 25 7 13 25 7 13 25 15 31 32 15 31 32 15 31 32 9 17 19 9 17 19 9 17 19 11 27 28 11 27 28 11 27 28 11 14 18 11 14 18 11 14 18 16 33 34 16 33 34 16 33 34 10 29 30 10 29 30 10 29 30 2 16 35 2 16 35 2 16 35 41 42 43 41 42 43 41 42 43 15 20 26 15 20 26 15 20 26 21 39 40 21 39 40 21 39 40 44 45 46 44 45 46 44 45 46 12 36 37 12 36 37 12 36 37 22 47 48 22 47 48 22 47 48 7 29 30 7 29 30 7 29 30 9 36 37 9 36 37 9 36 37 1 14 38 1 14 38 1 14 38 1 13 38 1 13 38 1 13 38 22 49 50 22 49 50 22 49 50 3 21 3 21 3 21 3 20 3 20 3 -173.9404 70.3664 -52.9811 178.6513 -51.6988 64.0321 55.6727 -174.6774 -58.9465 -63.4585 66.1914 -178.0777 59.5604 -176.9624 -56.5256 -177.9391 -54.462 65.9749 -58.9252 64.5519 -175.0112 -53.5552 -176.3165 67.2298 -174.56 62.6787 -53.775 66.282 -56.4793 -172.9329 -56.4518 -172.3921 66.2905 174.545 58.6047 -62.7127 58.0509 -57.8894 -179.2068 50.1142 -72.4927 171.223 179.0355 56.4286 -59.8556 -64.978 172.415 56.1308 -62.7885 177.1939 60.705 165.9694 45.9517 -70.5372 53.3652 -66.6525 176.8587 -155.9867 -38.3151 82.1241 -28.5724 89.0992 -150.4616 83.7316 -158.5967 -38.1576 56.7407 -63.6636 178.9618 166.3488 45.9446 -71.4301 -68.6395 170.9562 53.5816 -166.8859 -44.8655 71.0607 78.3165 -159.6631 -43.7369 -47.2435 74.7768 -169.2969 49.6261 168.8466 -71.208 171.5772 -69.2023 50.7431 -60.5594 58.6611 178.6065 57.6447 -175.1572 -58.6412 175.2812 -57.5207 58.9953 -64.8375 62.3606 178.8766 171.922 50.4219 -66.3868 55.8471 -65.653 177.5382 -65.5683 172.9316 56.1229 -54.317 66.1793 -174.6374 65.7637 -173.74 -54.5566 -175.7559 -55.2596 63.9238 -57.6571 -179.1198 64.3548 174.4478 52.9851 -63.5403 58.0782 -63.3845 -179.9099 54.2968 -66.1895 175.8225 -177.9246 61.5892 -56.3988 -61.6141 177.8997 59.9117 -52.7198 67.4888 -175.3834 70.4526 -169.3388 -52.2111 -174.5488 -54.3402 62.7875 54.5145 175.6809 -67.4064 177.2017 -61.6318 55.2808 -66.1225 55.044 171.9567 -123.3891 -0.073 121.1272 117.422 -119.2619 1.9383 -1.947 121.3691 -117.4307 -84.8538 149.6804 26.5447 154.0417 28.5758 -94.5598 38.9232 -86.5427 150.3217 -50.8716 -173.2157 68.7329 70.5899 -51.7542 -169.8056 -173.7922 63.8637 -54.1877 132.1077 -47.3953 -106.9477 73.5493 9.3782 -170.1247 -133.9698 45.5334 -10.248 169.2552 105.5143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.10656999999975 AuxInfo=1/0/N:19,18,15,12,21,10,17,11,20,13,9,22,4,5,6,16,14,8,7,1,3,2/CRV:12.3,21.1/rA:51IOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s6;s2s7;s9s12;s1s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4949411 0.0835447 0.0769987 -9.91964 -9.91256 -9.90731 -9.90624 -9.90198 -9.90173 -9.90124 -9.90064 -9.90034 -9.90020 -9.89747 -9.89674 -9.89245 -9.89147 -9.88845 -9.88733 -0.96329 -0.95691 -0.80604 -0.78609 -0.74191 -0.73108 -0.70749 -0.69195 -0.67069 -0.66469 -0.63277 -0.62614 -0.62480 -0.60535 -0.57937 -0.56081 -0.53912 -0.52827 -0.50938 -0.49572 -0.48933 -0.47466 -0.46995 -0.44442 -0.43534 -0.43050 -0.42430 -0.41921 -0.40758 -0.40421 -0.39738 -0.39211 -0.38206 -0.37321 -0.36973 -0.36370 -0.35507 -0.35138 -0.34888 -0.34200 -0.33927 -0.33728 -0.32957 -0.32687 -0.31636 -0.31544 -0.31089 -0.30951 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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 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-0.04797 -0.13303 0.07185 -0.31199 -0.06364 0.30913 -0.01859 -0.64078 0.12675 0.11848 0.15403 -0.27564 0.18698 -0.13309 0.17795 -0.01639 -0.04273 -0.12220 0.25745 -0.02706 0.13119 0.13111 0.15017 -0.10548 0.16514 -0.01897 0.22161 0.17204 0.06852 -0.06794 0.21374 0.00493 -0.13021 -0.10375 -0.16232 -0.26508 0.16486 -0.05089 -0.16269 0.40098 -0.15654 0.24667 -0.00113 -0.11317 0.10178 -0.11567 0.11566 0.13558 -0.22357 -0.01363 -0.28859 -0.09086 0.14565 0.06604 0.31321 -0.42872 -0.06417 -0.36029 -0.23261 -0.17622 0.19633 0.14879 -0.17859 -0.15749 -0.18408 0.17002 0.16943 0.07622 0.30428 -0.06691 0.03735 -0.18973 -0.09918 0.16477 0.11436 -0.11655 -0.23932 0.10323 0.02545 -0.06783 0.11175 -0.01387 0.00489 -0.67125 -0.27254 0.12187 0.62505 -1.04599 -0.08720 -0.07155 -0.43623 -0.79043 0.17608 -1.29616 0.54179 0.54609 0.43004 0.25268 0.07694 0.27958 0.09342 -0.02047 0.22900 -0.14798 0.12865 0.05019 -0.19713 0.01601 -0.23760 0.11666 0.33261 -0.17353 -0.00751 -0.33541 -0.28411 -0.02250 0.17747 0.40000 0.17123 0.13946 -0.00884 -0.14354 0.10639 0.27839 0.03445 0.10273 0.16708 0.16554 -0.28167 -0.04235 -0.01918 -0.01066 0.07796 -0.13900 -0.00239 0.01184 0.00366 0.22711 0.01230 0.11821 0.13650 -0.43903 0.21422 -0.01324 -0.01217 0.01710 -0.03638 -0.02274 -0.01575 0.01174 0.02626 -0.01019 -0.00393 -0.01212 0.01419 0.01443 -0.00299 -0.02410 -0.00287 0.03535 0.02157 -0.00537 0.00127 0.00628 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 1 -0.2487 -2.4441 -1.9354 3.1275 -206.8083 -143.8277 -147.5013 -1.5436 6.8718 -4.4317 -40.7625 22.2181 18.5444 -1.5436 6.8718 -4.4317 -201.7911 -101.8596 -47.5809 -81.3096 -87.2210 -92.3559 -70.1802 -25.7551 -11.6881 -6.3372 -13753.8454 -2008.6606 -933.9298 -359.0533 -19.5419 -579.0495 -121.0961 -325.5538 -121.9985 -2132.3001 -1993.5925 -489.0476 -120.4755 -90.5352 -132.1485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.10656999999975 AuxInfo=1/0/N:19,18,15,12,21,10,17,11,20,13,9,22,4,5,6,16,14,8,7,1,3,2/CRV:12.3,21.1/rA:51IOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s6;s2s7;s9s12;s1s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5199744 0.0779530 0.0724197 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 17955 NPrTT= 88524 LenC2= 16297 LenP2D= 52139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 7.92D-04 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -901.581702838942 -901.668988947692 -0.087286108751 -902.017762966335 -0.348774018642 -902.018114240531 -0.000351274196 -902.084146909849 -0.066032669318 -902.086226836588 -0.002079926739 -902.086311055656 -0.000084219068 -902.086333246203 -0.000022190546 -902.086334835049 -0.000001588846 -902.086334991289 -0.000000156240 -902.086335000986 -0.000000009697 -902.086335001998 -0.000000001012 -902.086335002028 -0.000000000030 -902.086335002028 0.000000000000 -902.086335002 14 8.905305546633e+02 -6.010960701073e+03 2.259374023567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=774092713. IVT= 255523 IEndB= 255523 NGot= 939524096 MDV= 176407244 LenX= 176407244 LenY= 176328962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.78471260e-02 -9.61585045e-01 -7.61461337e-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 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013856482 0.011184089 0.011352359 0.030645660 -0.003295649 -0.013838604 -0.037741533 0.012522856 0.024781745 -0.000966488 0.001822014 0.008028972 -0.000022098 -0.002083432 -0.005260137 -0.008114586 -0.000708865 -0.007089297 -0.008635194 -0.001794534 0.002144043 0.001928053 -0.004128487 -0.000109535 0.004783099 0.001026759 -0.008950997 -0.001770386 0.001780583 -0.001233843 -0.000080771 0.001401685 0.000963175 0.000489183 -0.000066426 -0.002351433 -0.004483165 0.005464540 -0.002283594 -0.008484132 0.004286428 -0.003555034 0.000877199 0.000726364 0.003124513 -0.008423320 -0.006811949 -0.007330303 0.009493835 -0.001005586 -0.003176042 0.000369116 0.003473579 0.001773777 0.000325313 0.001724865 0.001920920 0.002027913 -0.000389570 0.009661034 0.002492966 0.000671850 0.008176880 0.011467630 -0.008507008 -0.024597544 0.000407930 -0.003272707 -0.008942845 -0.001011596 0.004701614 0.008002647 -0.000458704 -0.002720658 0.007652245 0.002250494 -0.000227352 0.007726070 -0.000865756 -0.002616031 -0.007393529 -0.005202467 -0.003796057 0.003536722 0.001573890 0.003449021 0.008070673 0.002110198 -0.008975765 -0.001500932 0.005625500 0.004258551 -0.002979481 0.001250211 0.001486993 0.008166300 0.000418184 0.000949121 -0.007257670 0.002297962 0.004195944 0.001332829 -0.006950275 0.006117356 0.009102092 -0.004727230 0.006074880 0.000877644 -0.001591006 -0.001994112 -0.007826209 0.007505557 -0.001801426 0.002192544 0.002171723 0.002024032 0.006755940 0.003942656 -0.005823360 -0.001056357 0.004637831 0.003562251 -0.002713971 0.003496002 -0.004016279 0.000734091 -0.006733507 0.000297187 -0.000715049 0.004502711 0.004017447 -0.003889237 0.002191753 -0.006279350 0.000270322 -0.007048655 0.001364912 -0.001298781 0.000695952 -0.001762053 -0.009244808 -0.003193232 0.004978554 -0.000144513 -0.005821137 -0.002610371 0.002100051 -0.001081156 -0.003035703 -0.008067732 -0.000428610 -0.015840749 0.004359889 0.037741533 0.007100208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.104214181849 -902.104238351129 -0.000024169280 -902.104238333538 0.000000017591 -902.104238546129 -0.000000212591 -902.104238569139 -0.000000023010 -902.104238581094 -0.000000011954 -902.104238581515 -0.000000000421 -902.104238581564 -0.000000000050 -902.104238581593 -0.000000000029 -902.104238582 9 8.894032048442e+02 -5.969211704066e+03 2.239283057491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=774092713. IVT= 255523 IEndB= 255523 NGot= 939524096 MDV= 176407244 LenX= 176407244 LenY= 176328962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769932 -18.751583 -9.985345 -9.962927 -9.956571 -9.921255 -9.918390 -9.912000 -9.911837 -9.908632 -9.908003 -9.906059 -9.905290 -9.904620 -9.902864 -9.898343 -9.897940 -9.896678 -9.896568 -9.891375 -9.884296 -0.945689 -0.940609 -0.800364 -0.780700 -0.735189 -0.723764 -0.701196 -0.686205 -0.665963 -0.658842 -0.629781 -0.623320 -0.620777 -0.604740 -0.576273 -0.556434 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.03509 0.93769 0.99122 0.96213 0.88773 0.72301 0.68819 0.57640 0.04558 0.04156 0.03156 1.13226 0.85949 0.94170 0.90818 1.18294 0.98744 1.30300 0.42023 0.19874 0.47752 1.13249 0.85919 0.97599 0.84609 1.05012 1.32966 1.00929 0.23626 0.41827 0.32142 1.17427 0.81391 0.71897 0.57946 0.86790 0.86813 0.90230 0.02166 0.04277 0.11777 1.17434 0.81393 0.71668 0.62740 0.85642 0.86179 0.89285 -0.00195 0.05961 0.12690 1.17427 0.81390 0.71529 0.61801 0.87928 0.85887 0.90370 0.04363 0.01529 0.13812 1.17431 0.81385 0.71971 0.50546 0.86697 0.87324 0.85650 -0.05864 0.01510 -0.12928 1.17437 0.81385 0.71331 0.59177 0.85851 0.85850 0.85115 -0.03845 -0.07708 -0.16588 1.17430 0.81400 0.72009 0.57630 0.85691 0.86983 0.90387 -0.01788 0.02620 0.14403 1.17423 0.81409 0.71846 0.65959 0.86759 0.88720 0.92564 0.10049 0.16493 0.24343 1.17426 0.81407 0.72038 0.65647 0.87000 0.90322 0.90331 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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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 1.03687 0.94506 0.92137 0.96868 0.93884 0.64605 0.73171 0.67566 0.04044 0.04139 0.03675 1.13233 0.85943 0.94468 0.91545 1.01334 1.16167 1.26797 0.24311 0.43662 0.46398 1.13255 0.85914 0.97888 0.85794 1.03342 1.32498 1.00527 0.25505 0.42557 0.32552 1.17430 0.81391 0.71778 0.60095 0.86122 0.86372 0.89650 0.02596 0.04199 0.13028 1.17437 0.81393 0.71605 0.63226 0.85284 0.86098 0.88470 -0.00400 0.05320 0.12549 1.17433 0.81391 0.71449 0.63138 0.87020 0.84816 0.89735 0.04780 0.02363 0.13669 1.17436 0.81387 0.72049 0.52001 0.84618 0.86876 0.85995 -0.07115 -0.03419 -0.09480 1.17439 0.81386 0.71316 0.59466 0.85648 0.85394 0.84863 -0.03650 -0.07229 -0.15528 1.17435 0.81401 0.71935 0.59164 0.84370 0.86474 0.89861 -0.01510 0.02154 0.14432 1.17426 0.81411 0.71708 0.66829 0.86733 0.87874 0.91717 0.11434 0.16004 0.23504 1.17429 0.81410 0.71977 0.66987 0.85905 0.90651 0.89202 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0.51366 0.28921 0.51328 0.25751 0.51656 0.26516 0.51346 0.28142 0.51301 0.24452 0.51322 0.22957 0.51421 0.24519 0.51375 0.28356 0.51451 0.27960 0.51014 0.16473 0.51403 0.26526 0.51612 0.26078 0.51363 0.27064 0.50747 0.22982 0.51444 0.26315 0.51370 0.25884 0.51202 0.26290 0.51446 0.26241 0.50755 0.26670 0.50931 0.25029 0.50932 0.24680 0.50791 0.26300 0.48465 0.16039 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 I O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.017183 -0.438607 -0.198333 -0.126631 -0.109844 -0.157951 0.396522 0.408953 -0.057159 -0.546392 -0.520560 -0.501152 -0.487470 -0.129170 -0.475621 -0.677874 -0.513795 -0.815738 -0.861767 -0.598677 -0.544703 0.176148 0.243957 0.194400 0.235408 0.212118 0.219962 0.218644 0.197138 0.229202 0.218282 0.205124 0.242476 0.257210 0.240602 0.202691 0.205888 0.325122 0.220706 0.223095 0.215734 0.262713 0.222414 0.227464 0.225075 0.223130 0.225755 0.240394 0.243881 0.229095 0.354958 0.00000 5.83323408e-01 -3.86173684e-01 -7.08687702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4827 -0.9816 -1.8013 2.5311 -191.2344 -151.5065 -148.2514 3.0436 10.5016 -3.8396 -27.5703 12.1576 15.4127 3.0436 10.5016 -3.8396 -63.0373 -65.1436 -34.5935 -117.3376 -84.5722 -72.8534 -71.1323 -22.7778 -10.4994 -3.9047 -13498.0578 -2028.9836 -877.7490 -427.3662 230.6202 -450.2506 -71.5051 -279.5228 -86.1658 -2369.4508 -2112.1904 -479.0539 -113.4915 -85.8852 -133.9145 0 -902.1042386 4.608E-9 5.382E-5 -20.4978233,9.0388782,11.458945,2.2628316,7.8077025,-2.8546253 C01 [X(C19H29I1O2)] 0.5833234 -0.3861737 -0.7086877 @ 0.000096296 0.000040688 0.000069794 0.000289470 -0.000024675 0.000131734 0.000065711 -0.000019516 0.000010630 0.000012104 -0.000029309 -0.000049308 -0.000035411 -0.000010605 0.000032425 -0.000137319 0.000028587 0.000010846 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0.000022961 0.000055641 -0.000028390 -0.000004747 0.000014598 0.000044533 -0.000036505 -0.000099425 0.000002783 -0.000011573 0.000000058 0.000001322 0.000001372 0.000021304 0.000016451 0.000043690 0.000037440 -0.000000826 -0.000020490 -0.000032119 0.000005841 -0.000002572 0.000014837 -0.000015900 -0.000014194 0.000009128 -0.000001348 0.000023993 0.000001427 0.000021785 0.000012804 -0.000001915 0.000025160 0.000012503 0.000000308 0.000001551 0.000019690 -0.000002322 0.000050248 -0.000012726 -0.000012184 0.000004354 0.000026417 0.000049944 0.000007830 -0.000013748 0.000000705 0.000016312 -0.000003475 -0.000010875 -0.000008354 0.000003470 0.000044910 -0.000122378 -0.000113403 -0.000112043 387.10656999999975 AuxInfo=1/0/N:19,18,15,12,21,10,17,11,20,13,9,22,4,5,6,16,14,8,7,1,3,2/CRV:12.3,21.1/rA:51IOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s6;s2s7;s9s12;s1s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000134100 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H29IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.10656999999975 0 1 AuxInfo=1/0/N:19,18,15,12,21,10,17,11,20,13,9,22,4,5,6,16,14,8,7,1,3,2/CRV:12.3,21.1/rA:51IOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s6;s2s7;s9s12;s1s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21880.inp" -scrdir="/scratch/" chk=000134100-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 000134100 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 51 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000573 0.000142 0.080493 0.024192 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.033074e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1938.4211501641 279 639 279 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 51 51 51 1.00e+00 60 F C19H29IO2 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 0 387.10656999999975 AuxInfo=1/0/N:19,18,15,12,21,10,17,11,20,13,9,22,4,5,6,16,14,8,7,1,3,2/CRV:12.3,21.1/rA:51IOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s8;s5;s7s10;s4;s6;s2s7;s9s12;s1s13s14;s8;s7;s8;s9;s17;s3s20s21;s4;s5;s6;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5199744 0.0779530 0.0724197 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= 17955 NPrTT= 88524 LenC2= 16297 LenP2D= 52139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 7.92D-04 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 1 1 -901.626052676379 -901.678556422342 -0.052503745963 -902.019256529095 -0.340700106753 -901.991587314832 0.027669214263 -902.097184367729 -0.105597052897 -902.103910851147 -0.006726483417 -902.104220857832 -0.000310006686 -902.104255132740 -0.000034274908 -902.104257485822 -0.000002353082 -902.104257655975 -0.000000170153 -902.104257669096 -0.000000013122 -902.104257671681 -0.000000002584 -902.104257671795 -0.000000000115 -902.104257671768 0.000000000027 -902.104257672 14 8.894033077988e+02 -5.969211435789e+03 2.239282720154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=774093181. IVT= 255991 IEndB= 255991 NGot= 939524096 MDV= 176406776 LenX= 176406776 LenY= 176328494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523303 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=773852229. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39060 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 2.80D+02 4.54D+00. AX will form 156 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 4.24D+01 1.44D+00. 153 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.05D-02 2.83D-02. 153 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.83D-05 5.81D-04. 73 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.82D-09 3.41D-06. 4 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.28D-13 2.00D-08. 1 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.59D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 693 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.603 -8.151 205.580 -4.375 1.471 172.011 406.211 -20.587 352.294 -14.582 23.149 329.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7429.400S Fri Jul 7 15:23:30 2017 -18.76995 -18.75158 -9.98534 -9.96293 -9.95658 -9.92125 -9.91839 -9.91201 -9.91184 -9.90863 -9.90799 -9.90604 -9.90528 -9.90462 -9.90288 -9.89834 -9.89793 -9.89667 -9.89657 -9.89137 -9.88431 -0.94569 -0.94062 -0.80036 -0.78070 -0.73519 -0.72376 -0.70120 -0.68620 -0.66597 -0.65884 -0.62979 -0.62333 -0.62078 -0.60475 -0.57627 -0.55643 -0.53701 -0.52260 -0.51439 -0.49042 -0.48181 -0.47136 -0.46614 -0.43840 -0.43042 -0.42604 -0.41859 -0.40481 -0.40266 -0.40138 -0.39277 -0.38638 -0.38119 -0.37226 -0.36556 -0.36267 -0.35890 -0.34651 -0.34551 -0.34141 -0.33578 -0.33342 -0.32690 -0.31760 -0.31502 -0.31196 -0.30862 -0.30764 -0.30194 -0.29997 -0.29164 -0.28655 -0.27967 -0.27705 -0.27376 -0.26935 -0.25292 -0.24380 -0.23472 -0.22927 -0.22527 -0.19255 -0.07751 -0.06271 0.01421 0.02425 0.04296 0.05581 0.06138 0.06889 0.07326 0.07682 0.08560 0.08708 0.09035 0.09538 0.10207 0.11113 0.11335 0.11585 0.11671 0.12104 0.12256 0.12762 0.13087 0.13703 0.13953 0.14424 0.14736 0.14832 0.15298 0.15599 0.16327 0.16454 0.16864 0.17504 0.18014 0.18124 0.18575 0.18884 0.19327 0.19471 0.20323 0.20540 0.20854 0.21299 0.21575 0.21699 0.23071 0.23170 0.23605 0.23905 0.24338 0.25099 0.25400 0.25641 0.26740 0.27893 0.28349 0.29458 0.29614 0.30204 0.30374 0.31015 0.31726 0.32832 0.32986 0.34113 0.34601 0.34971 0.35834 0.36423 0.37196 0.37443 0.37730 0.38341 0.39885 0.40627 0.40925 0.41350 0.41823 0.42466 0.43452 0.44131 0.44464 0.44930 0.45307 0.45638 0.46396 0.48253 0.49038 0.49222 0.49938 0.50458 0.50773 0.52097 0.52345 0.54098 0.54728 0.55300 0.55818 0.56731 0.57817 0.58872 0.59508 0.60574 0.61246 0.63429 0.64726 0.66560 0.68768 0.70394 0.72895 0.74538 0.75156 0.77306 0.78624 0.79822 0.81922 0.82535 0.83426 0.84629 0.86003 0.88208 0.88810 0.89337 0.91562 0.91944 0.93884 0.95170 0.95972 0.96612 0.98283 0.98934 0.99597 0.99944 1.00909 1.02471 1.03437 1.04767 1.05039 1.06079 1.08096 1.08246 1.09451 1.10164 1.10919 1.12448 1.13221 1.14543 1.15360 1.16112 1.17334 1.17798 1.18656 1.20485 1.21886 1.22899 1.24514 1.26503 1.27990 1.28884 1.31287 1.32349 1.33698 1.37953 1.39687 1.42814 1.45533 1.46874 1.50843 1.53948 1.63514 1.66245 1.67191 1.79325 13.09440 22.40408 22.47986 22.53729 22.58180 22.59076 22.60526 22.61615 22.63731 22.64162 22.65232 22.66439 22.67624 22.69157 22.69347 22.69963 22.71566 22.74066 22.76526 22.77440 41.53938 41.55197 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 I O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.017132 -0.438599 -0.198339 -0.125982 -0.109970 -0.158053 0.396744 0.408647 -0.056876 -0.546489 -0.520234 -0.501297 -0.487622 -0.129284 -0.475561 -0.677855 -0.513826 -0.815875 -0.861740 -0.599102 -0.544644 0.176329 0.243859 0.194496 0.235343 0.212078 0.219905 0.218630 0.197009 0.229137 0.218234 0.205073 0.242510 0.257263 0.240605 0.202708 0.205878 0.325139 0.220679 0.223067 0.215765 0.262750 0.222427 0.227442 0.225025 0.223210 0.225912 0.240460 0.243852 0.229072 0.354969 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 I O O C C C C C C C C C C C C C C C C C C C 0.017132 -0.083630 -0.198339 0.117878 0.084527 0.077290 0.396744 0.408647 0.155202 -0.107954 -0.094088 -0.077991 0.012151 0.111321 -0.066974 -0.352716 -0.070080 -0.114932 -0.186063 -0.132730 -0.071721 0.176329 0.00000 4.59194313e-01 5.78085593e-01 6.68323222e-01 2.93602989e+02 -8.15057312e+00 2.05579857e+02 -4.37452495e+00 1.47059693e+00 1.72010577e+02 -5.9502 -4.9075 -0.0009 0.0001 0.0006 11.6673 25.5541 48.4422 58.3691 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2131 48.4231 58.3668 74.4430 87.3312 126.8642 141.2023 151.1983 162.1149 182.0111 205.0270 223.0487 232.9100 241.2591 255.1848 272.9241 288.3329 302.3033 311.2334 315.1021 336.0042 353.3156 366.3380 390.2217 393.0007 419.7210 426.1586 433.1778 450.4707 482.8797 499.3277 514.8230 519.0049 552.5995 562.1037 577.0861 622.3615 656.5146 672.9491 723.5620 750.9482 761.3752 799.3228 807.5420 836.3110 846.3387 875.7157 906.9834 911.5379 923.0756 933.0229 945.4276 952.3795 965.8640 974.4738 993.9630 1000.3290 1006.8138 1011.5838 1020.5607 1032.1675 1041.8947 1057.5597 1073.1461 1082.8363 1091.2955 1107.4231 1121.8791 1122.9299 1128.2420 1136.6112 1144.8550 1151.3036 1157.8285 1170.2776 1183.7083 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