Gaussian 09 GINC-KIMIK2026 CBGUSER 000243750 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.1999031999998 0 1 AuxInfo=1/0/N:20,18,17,14,13,15,21,19,22,16,23,7,5,12,8,11,10,9,6,1,4,3,2/CRV:9.3,10.3,11.3,21.1/rA:50FOOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s6;s2s8s10;s3s6;s5;s7;s12s13;s9;s14s16;s6;s9;s9;s19;s16;s4s21s22;s5;s7;s8;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s2;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2667.inp" -scrdir="/scratch/" chk=000243750.chk nprocshared=4 mem=7GB #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 000243750 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 10 11 48 12 50 23 6 7 13 24 10 12 18 8 14 25 9 11 26 16 19 20 11 27 28 15 29 15 30 31 17 32 33 34 35 17 22 36 37 38 39 40 21 41 42 43 44 45 23 46 47 23 49 1.3744 1.4406 0.9791 1.4365 0.9751 1.2134 1.557 1.5355 1.5412 1.1214 1.5415 1.5593 1.5337 1.5535 1.5388 1.1161 1.5662 1.5491 1.1256 1.5315 1.5543 1.5362 1.559 1.1159 1.1186 1.5507 1.1073 1.546 1.101 1.1031 1.5294 1.107 1.1082 1.1042 1.1002 1.5036 1.3427 1.1128 1.11 1.0956 1.0991 1.099 1.5265 1.1085 1.1082 1.0956 1.1014 1.094 1.5161 1.1086 1.1095 1.4757 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 13 5 5 5 10 10 12 5 5 5 8 8 14 7 7 7 9 9 11 8 8 8 16 16 19 1 1 1 6 6 11 2 2 2 8 8 10 3 3 3 6 6 15 5 5 5 15 15 30 7 7 7 17 17 32 12 12 12 13 13 34 9 9 17 14 14 14 16 16 36 6 6 6 38 38 39 9 9 9 21 21 41 9 9 9 43 43 44 19 19 19 23 23 46 16 16 23 4 4 21 2 3 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 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 23 23 23 48 50 7 13 24 13 24 24 10 12 18 12 18 18 8 14 25 14 25 25 9 11 26 11 26 26 16 19 20 19 20 20 6 11 27 11 27 27 8 10 28 10 28 28 6 15 29 15 29 29 15 30 31 30 31 31 17 32 33 32 33 33 13 34 35 34 35 35 17 22 22 16 36 37 36 37 37 38 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 23 46 47 46 47 47 23 49 49 21 22 22 110.5726 110.3097 110.9404 103.7899 108.71 118.8589 107.5016 106.6439 108.8642 100.7444 113.7902 116.4502 108.0759 108.9817 108.3382 109.9967 110.28 109.7131 109.0406 109.4509 111.5467 113.7715 106.5749 113.153 106.1733 104.858 108.9656 107.9123 112.8999 110.4336 106.5818 110.0516 110.6952 106.9054 105.4102 112.4155 110.5739 110.5511 108.4309 108.12 106.4967 115.3812 109.1627 108.8854 107.5199 111.4388 107.8778 104.9137 113.2143 111.8347 104.6749 111.7023 111.4024 111.6071 110.9756 106.5797 111.7169 109.8349 110.2593 109.5165 109.5864 105.7507 106.7967 109.9343 111.2662 110.8692 111.3099 106.7095 116.5234 123.0323 120.3109 112.5218 110.1355 109.4407 108.2193 111.136 105.1204 111.3916 110.6407 112.1814 106.0481 107.7886 108.5408 113.2953 109.7928 109.2034 108.7545 109.2792 106.2743 111.7669 111.002 111.8037 106.0253 108.3696 107.609 111.0411 110.6974 111.007 109.9572 108.6738 105.2933 123.6836 122.3126 114.0006 121.5671 122.6979 115.7075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 48 50 50 50 7 7 7 13 13 13 24 24 24 6 6 6 13 13 13 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 25 25 25 5 5 5 8 8 8 25 25 25 7 7 7 11 11 11 26 26 26 7 7 7 9 9 9 26 26 26 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 1 1 1 6 6 6 27 27 27 3 3 3 6 6 6 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 22 22 22 9 9 17 17 9 9 9 41 41 41 42 42 42 19 19 46 46 47 47 16 16 49 49 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 8 10 28 6 15 29 10 12 18 10 12 18 10 12 18 8 14 25 8 14 25 8 14 25 15 30 31 15 30 31 15 30 31 1 11 27 1 11 27 1 11 27 3 15 29 3 15 29 3 15 29 38 39 40 38 39 40 38 39 40 9 11 26 9 11 26 9 11 26 17 32 33 17 32 33 17 32 33 16 19 20 16 19 20 16 19 20 2 10 28 2 10 28 2 10 28 17 22 17 22 17 22 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 2 8 28 2 8 28 2 8 28 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 16 36 37 16 36 37 16 36 37 14 36 37 14 36 37 23 49 23 49 23 46 47 23 46 47 23 46 47 4 22 4 22 4 22 4 21 4 21 176.7436 50.9799 -65.8985 -177.0354 68.5141 -54.6139 -64.5517 172.4963 56.0432 166.6894 43.7374 -72.7158 53.4545 -69.4974 174.0494 63.0416 -177.0394 -56.2256 -176.8064 -56.8875 63.9264 -55.6962 64.2228 -174.9634 -33.9748 -154.9003 86.0311 -157.7162 81.3584 -37.7103 80.7407 -40.1847 -159.2534 -66.7235 52.7541 176.8399 46.2326 165.7102 -70.204 169.2252 -71.2972 52.7886 -155.5647 -36.832 85.3786 86.9207 -154.3465 -32.1359 -35.6 83.1328 -154.6566 52.4476 170.1463 -68.4861 173.4838 -68.8175 52.5502 -59.0889 58.6098 179.9774 178.9911 -51.527 63.525 58.8948 -171.6233 -56.5713 -60.964 68.518 -176.4301 -175.8725 62.3954 -53.7558 -56.7915 -178.5236 65.3251 62.8164 -58.9157 -175.067 -53.9669 -173.9039 64.246 176.2272 56.2902 -65.5599 61.7456 -58.1914 179.9585 -78.2454 43.1509 166.1169 50.4231 171.8195 -65.2146 165.6923 -72.9114 50.0546 49.906 -134.288 168.271 -15.9229 -72.2105 103.5956 163.1964 41.3945 -74.7558 44.1895 -77.6124 166.2373 -73.2093 164.9888 48.8385 -48.6771 69.4678 -170.3605 70.9199 -170.9352 -50.7635 -169.3141 -51.1693 69.0025 -160.4535 77.9825 -45.1304 77.8842 -43.6798 -166.7928 -46.2142 -167.7782 69.1088 132.7857 12.4343 -105.5575 16.7283 -103.6232 138.385 -106.375 133.2735 15.2817 10.5543 130.3047 -111.0748 131.5429 -108.7067 9.9138 -109.7364 10.014 128.6345 51.665 -69.168 175.7422 173.5806 52.7476 -62.3422 -70.8373 168.3296 53.2399 -49.509 72.4168 -172.6431 134.5636 -103.5106 11.4295 -1.2405 179.4466 174.4125 -4.9003 -55.7749 -178.2053 65.2359 66.6059 -55.8245 -172.3833 -177.7805 59.7891 -56.7697 -144.2604 37.6009 -21.402 160.4594 93.3652 -84.7735 172.0138 -9.8708 -8.6219 169.4935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 93229 LenC2= 16672 LenP2D= 53348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.55D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00277 0.00291 0.00434 0.00480 0.00568 0.00579 0.00662 0.00862 0.00960 0.01135 0.01182 0.01324 0.01476 0.01629 0.01990 0.02101 0.02362 0.02752 0.02901 0.03248 0.03417 0.03504 0.03716 0.03955 0.04112 0.04267 0.04325 0.04467 0.04571 0.04730 0.04798 0.04834 0.04885 0.04952 0.04995 0.05070 0.05270 0.05305 0.05394 0.05470 0.05524 0.05566 0.05584 0.05683 0.05733 0.05843 0.05905 0.06013 0.06149 0.06218 0.06917 0.07077 0.07195 0.07330 0.07684 0.07929 0.08334 0.08361 0.08495 0.08923 0.09277 0.09325 0.09503 0.09929 0.10873 0.11346 0.11668 0.12257 0.12627 0.13784 0.14441 0.15013 0.15614 0.15915 0.15927 0.15992 0.16000 0.16002 0.16012 0.16058 0.16227 0.16378 0.16775 0.17787 0.19104 0.19381 0.19963 0.20348 0.21729 0.22951 0.23646 0.24782 0.24923 0.26123 0.26235 0.26420 0.26494 0.26815 0.27630 0.27977 0.28190 0.28301 0.28564 0.28751 0.28898 0.28911 0.29381 0.30405 0.31054 0.31138 0.31522 0.31687 0.31918 0.32048 0.32309 0.32495 0.32599 0.32668 0.32756 0.32765 0.32779 0.32815 0.32912 0.32930 0.33222 0.33383 0.33587 0.33618 0.33660 0.33859 0.34002 0.34172 0.34264 0.34313 0.34676 0.36452 0.39529 0.40842 0.41797 0.51631 0.52279 0.54816 0.91002 RFO step: Lambda=-1.56902493D-06. 1 2 3 0.00134183 0.00000135 0.00000000 0.00000098 0.00000045 0.00000045 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 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 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 2.80776 2.79632 1.87366 2.77811 1.86918 2.39990 2.93900 2.91541 2.93447 2.10385 2.89918 2.93220 2.93412 2.95495 2.92540 2.09424 2.99859 2.94090 2.10695 2.90998 2.94647 2.95605 2.93909 2.09593 2.09696 2.95569 2.09667 2.96690 2.08641 2.09095 2.92432 2.09103 2.09767 2.08900 2.08815 2.86752 2.59346 2.09893 2.08894 2.08469 2.08552 2.08041 2.91450 2.09707 2.08910 2.08605 2.07810 2.08860 2.88799 2.08699 2.09606 2.79138 2.07540 1.89761 1.90284 1.97824 1.81157 1.85018 2.09006 1.85224 1.86654 1.89384 1.74892 1.98728 2.00880 1.90919 1.91379 1.89716 1.91714 1.91384 1.90368 1.92475 1.90723 1.98589 2.01067 1.82602 1.99000 1.82698 1.79311 1.87520 1.89112 1.98126 1.92388 1.86809 1.92358 1.90387 1.83708 1.83047 1.99787 1.95224 1.93075 1.92967 1.91327 1.89827 1.98414 1.88487 1.85010 1.92322 1.99477 1.91271 1.81345 1.89522 1.92044 1.81551 1.95060 1.93428 1.95647 1.93840 1.86998 1.97226 1.91867 1.89229 1.90870 1.90274 1.86604 1.85109 1.89664 1.94710 1.93970 1.95292 1.87653 2.03385 2.14112 2.10643 1.97266 1.89129 1.92789 1.88879 1.92074 1.85823 1.92966 1.91588 1.95288 1.86461 1.90157 1.89682 1.98736 1.89605 1.90310 1.88722 1.91368 1.87298 1.95207 1.92292 1.92180 1.87706 1.87516 1.91360 1.94656 1.94777 1.92841 1.89727 1.87986 1.86065 2.16284 2.10161 2.01705 2.13187 2.12583 2.02431 -3.13036 0.95197 -1.06357 -2.98725 1.26187 -0.90277 -1.06752 3.10418 1.06293 2.92070 0.80921 -1.23204 0.95723 -1.15425 3.08768 1.02177 3.10339 -1.08358 -3.11323 -1.03160 1.06461 -1.00177 1.07986 -3.10712 -0.56343 -2.67776 1.52094 -2.79070 1.37816 -0.70633 1.38816 -0.72617 -2.81066 -1.13042 0.92216 3.13582 0.81198 2.86457 -1.20496 2.97537 -1.25523 0.95842 -2.88066 -0.73635 1.30745 1.37557 -2.76330 -0.71950 -0.78538 1.35893 -2.88046 0.98675 3.03952 -1.13624 3.10871 -1.12171 0.98571 -0.95628 1.09648 -3.07928 3.09135 -0.84703 1.10776 1.00132 -2.93706 -0.98227 -1.09324 1.25156 -3.07683 -3.00602 1.13945 -0.89476 -0.92839 -3.06611 1.18287 1.17694 -0.96077 -2.99498 -0.95631 -3.03473 1.10557 2.97248 0.89405 -1.24882 1.02670 -1.05172 3.08859 -1.41391 0.74667 2.79434 0.92903 3.08961 -1.14590 2.89519 -1.22741 0.82026 0.88513 -2.32018 2.94242 -0.26290 -1.24865 1.82922 2.82526 0.72125 -1.31478 0.77781 -1.32620 2.92095 -1.28043 2.89875 0.86272 -0.94915 1.13759 -3.03275 1.11684 -3.07960 -0.96675 -3.07403 -0.98729 1.12555 -2.81135 1.30238 -0.76537 1.38152 -0.78794 -2.85569 -0.84315 -3.01261 1.20282 2.49677 0.41004 -1.65586 0.40024 -1.68649 2.53079 -1.62591 2.57054 0.50464 0.09936 2.15766 -2.02747 2.20977 -2.01511 0.08294 -1.98221 0.07610 2.17415 0.87129 -1.22198 3.03185 3.01457 0.92129 -1.10806 -1.23403 2.95588 0.92653 -0.87135 1.22336 -3.03583 2.33262 -1.85586 0.16813 -0.08816 3.11863 2.98713 -0.08926 -0.95489 -3.08073 1.13545 1.15406 -0.97178 -3.03879 -3.09224 1.06510 -1.00190 -2.60630 0.58645 -0.45151 2.74124 1.55810 -1.53234 3.11290 -0.07966 -0.09102 2.99961 -0.00032 -0.00016 0.00010 0.00009 0.00007 -0.00009 -0.00001 0.00001 -0.00007 0.00012 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 0.00009 0.00012 0.00014 0.00014 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-0.00009 0.00000 -0.00021 0.00000 -0.00006 -0.00011 -0.00022 -0.00001 -0.00029 -0.00005 0.00001 -0.00038 -0.00010 0.00028 0.00017 0.00024 -0.00058 0.00013 -0.00010 0.00047 -0.00016 0.00017 -0.00029 0.00011 0.00014 0.00001 -0.00015 0.00022 -0.00013 -0.00029 0.00007 0.00007 0.00007 -0.00020 -0.00017 -0.00029 0.00025 0.00026 0.00019 -0.00003 0.00037 0.00010 -0.00013 -0.00052 0.00018 0.00049 -0.00049 -0.00045 0.00020 -0.00016 0.00034 0.00054 -0.00039 -0.00058 0.00008 0.00017 0.00014 0.00023 -0.00020 0.00016 -0.00054 0.00028 0.00007 0.00026 0.00012 -0.00036 0.00030 -0.00024 -0.00008 0.00006 0.00002 -0.00008 -0.00018 0.00017 0.00002 -0.00036 0.00040 -0.00046 0.00016 -0.00002 0.00028 -0.00011 0.00011 -0.00004 0.00010 0.00000 -0.00003 -0.00023 -0.00002 0.00020 0.00005 -0.00017 -0.00022 0.00014 -0.00007 0.00029 -0.00005 -0.00009 -0.00007 0.00003 -0.00002 0.00023 -0.00026 -0.00010 0.00038 0.00010 -0.00017 0.00005 -0.00021 -0.00001 0.00020 0.00003 -0.00018 0.00017 -0.00009 0.00005 0.00004 -0.00012 -0.00006 0.00004 0.00221 0.00200 0.00237 0.00286 0.00352 0.00345 0.00077 0.00069 0.00099 0.00119 0.00111 0.00141 0.00155 0.00147 0.00177 -0.00034 -0.00021 -0.00039 -0.00104 -0.00091 -0.00108 -0.00092 -0.00079 -0.00096 0.00018 -0.00041 -0.00014 0.00045 -0.00013 0.00013 0.00001 -0.00057 -0.00031 -0.00045 -0.00061 -0.00012 -0.00063 -0.00079 -0.00029 -0.00071 -0.00087 -0.00038 -0.00167 -0.00211 -0.00217 -0.00175 -0.00219 -0.00226 -0.00175 -0.00220 -0.00226 -0.00150 -0.00140 -0.00130 -0.00119 -0.00109 -0.00099 -0.00112 -0.00102 -0.00091 0.00007 0.00004 0.00002 0.00006 0.00003 0.00001 -0.00011 -0.00013 -0.00015 -0.00004 0.00014 0.00015 0.00019 0.00037 0.00038 0.00035 0.00053 0.00054 -0.00034 -0.00038 -0.00094 -0.00013 -0.00016 -0.00073 -0.00063 -0.00066 -0.00123 0.00008 0.00004 0.00037 -0.00015 -0.00018 0.00014 0.00037 0.00034 0.00067 0.00032 -0.00033 0.00068 0.00003 0.00051 -0.00014 0.00014 0.00020 0.00002 0.00003 0.00009 -0.00009 0.00064 0.00070 0.00051 -0.00030 -0.00042 -0.00017 -0.00062 -0.00074 -0.00049 -0.00099 -0.00110 -0.00085 0.00104 0.00057 0.00023 0.00065 0.00018 -0.00016 0.00042 -0.00005 -0.00039 0.00190 0.00170 0.00138 0.00209 0.00189 0.00157 0.00202 0.00182 0.00149 -0.00136 -0.00101 -0.00055 -0.00090 -0.00055 -0.00009 -0.00096 -0.00061 -0.00016 -0.00026 -0.00002 -0.00024 -0.00033 -0.00009 -0.00031 -0.00031 -0.00007 -0.00029 -0.00002 -0.00012 -0.00003 0.00061 0.00051 0.00060 0.00037 0.00030 -0.00031 -0.00038 -0.00044 -0.00032 -0.00066 -0.00056 -0.00045 -0.00078 -0.00029 -0.00017 -0.00051 -0.00214 0.00078 -0.00226 0.00065 -0.00215 0.00077 0.00211 -0.00079 0.00218 -0.00073 2.80743 2.79612 1.87376 2.77818 1.86925 2.39975 2.93889 2.91549 2.93438 2.10411 2.89914 2.93218 2.93399 2.95484 2.92528 2.09443 2.99865 2.94105 2.10728 2.90978 2.94639 2.95608 2.93909 2.09584 2.09700 2.95549 2.09656 2.96685 2.08623 2.09090 2.92408 2.09100 2.09765 2.08897 2.08813 2.86740 2.59325 2.09898 2.08891 2.08464 2.08543 2.08041 2.91429 2.09707 2.08904 2.08593 2.07788 2.08858 2.88769 2.08694 2.09607 2.79101 2.07530 1.89788 1.90301 1.97847 1.81099 1.85031 2.08996 1.85271 1.86638 1.89401 1.74863 1.98739 2.00894 1.90920 1.91364 1.89738 1.91701 1.91355 1.90374 1.92482 1.90730 1.98569 2.01050 1.82574 1.99024 1.82724 1.79330 1.87517 1.89149 1.98136 1.92375 1.86757 1.92376 1.90436 1.83658 1.83002 1.99807 1.95208 1.93109 1.93020 1.91288 1.89768 1.98423 1.88504 1.85024 1.92344 1.99457 1.91286 1.81291 1.89550 1.92051 1.81576 1.95073 1.93392 1.95676 1.93815 1.86991 1.97232 1.91869 1.89221 1.90852 1.90291 1.86606 1.85074 1.89703 1.94664 1.93986 1.95290 1.87682 2.03374 2.14123 2.10639 1.97276 1.89129 1.92785 1.88856 1.92072 1.85842 1.92971 1.91571 1.95267 1.86475 1.90150 1.89711 1.98731 1.89596 1.90303 1.88725 1.91366 1.87321 1.95181 1.92282 1.92218 1.87716 1.87498 1.91365 1.94635 1.94776 1.92861 1.89730 1.87968 1.86081 2.16275 2.10166 2.01709 2.13175 2.12577 2.02435 -3.12815 0.95397 -1.06119 -2.98439 1.26539 -0.89933 -1.06675 3.10487 1.06392 2.92189 0.81032 -1.23063 0.95879 -1.15278 3.08945 1.02142 3.10319 -1.08397 -3.11427 -1.03251 1.06352 -1.00269 1.07907 -3.10808 -0.56325 -2.67816 1.52080 -2.79025 1.37802 -0.70620 1.38817 -0.72674 -2.81096 -1.13088 0.92155 3.13570 0.81135 2.86378 -1.20525 2.97465 -1.25611 0.95805 -2.88233 -0.73846 1.30528 1.37382 -2.76550 -0.72176 -0.78714 1.35673 -2.88271 0.98525 3.03811 -1.13754 3.10751 -1.12281 0.98472 -0.95740 1.09547 -3.08019 3.09142 -0.84699 1.10779 1.00137 -2.93703 -0.98225 -1.09335 1.25143 -3.07698 -3.00606 1.13959 -0.89461 -0.92821 -3.06574 1.18325 1.17729 -0.96024 -2.99444 -0.95665 -3.03511 1.10463 2.97235 0.89389 -1.24956 1.02607 -1.05238 3.08736 -1.41383 0.74672 2.79472 0.92888 3.08943 -1.14576 2.89556 -1.22707 0.82093 0.88545 -2.32051 2.94309 -0.26287 -1.24814 1.82909 2.82540 0.72145 -1.31476 0.77784 -1.32611 2.92087 -1.27979 2.89945 0.86324 -0.94945 1.13717 -3.03292 1.11622 -3.08034 -0.96725 -3.07502 -0.98839 1.12470 -2.81031 1.30295 -0.76514 1.38217 -0.78775 -2.85584 -0.84274 -3.01266 1.20243 2.49868 0.41174 -1.65448 0.40233 -1.68460 2.53236 -1.62389 2.57236 0.50614 0.09800 2.15665 -2.02803 2.20887 -2.01566 0.08285 -1.98317 0.07548 2.17399 0.87103 -1.22201 3.03161 3.01424 0.92120 -1.10837 -1.23434 2.95581 0.92624 -0.87136 1.22324 -3.03586 2.33323 -1.85536 0.16873 -0.08780 3.11893 2.98682 -0.08964 -0.95533 -3.08105 1.13479 1.15350 -0.97223 -3.03957 -3.09252 1.06493 -1.00241 -2.60844 0.58723 -0.45377 2.74189 1.55595 -1.53157 3.11501 -0.08045 -0.08884 2.99888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000048 0.009868 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.090128e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 10 11 48 12 50 23 6 7 13 24 10 12 18 8 14 25 9 11 26 16 19 20 11 27 28 15 29 15 30 31 17 32 33 34 35 17 22 36 37 38 39 40 21 41 42 43 44 45 23 46 47 23 49 1.4858 1.4797 0.9915 1.4701 0.9891 1.27 1.5553 1.5428 1.5529 1.1133 1.5342 1.5517 1.5527 1.5637 1.5481 1.1082 1.5868 1.5563 1.1149 1.5399 1.5592 1.5643 1.5553 1.1091 1.1097 1.5641 1.1095 1.57 1.1041 1.1065 1.5475 1.1065 1.11 1.1055 1.105 1.5174 1.3724 1.1107 1.1054 1.1032 1.1036 1.1009 1.5423 1.1097 1.1055 1.1039 1.0997 1.1052 1.5283 1.1044 1.1092 1.4771 1.0983 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 11 12 6 6 6 7 7 13 5 5 5 10 10 12 5 5 5 8 8 14 7 7 7 9 9 11 8 8 8 16 16 19 1 1 1 6 6 11 2 2 2 8 8 10 3 3 3 6 6 15 5 5 5 15 15 30 7 7 7 17 17 32 12 12 12 13 13 34 9 9 17 14 14 14 16 16 36 6 6 6 38 38 39 9 9 9 21 21 41 9 9 9 43 43 44 19 19 19 23 23 46 16 16 23 4 4 21 2 3 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 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 23 23 23 48 50 7 13 24 13 24 24 10 12 18 12 18 18 8 14 25 14 25 25 9 11 26 11 26 26 16 19 20 19 20 20 6 11 27 11 27 27 8 10 28 10 28 28 6 15 29 15 29 29 15 30 31 30 31 31 17 32 33 32 33 33 13 34 35 34 35 35 17 22 22 16 36 37 36 37 37 38 39 40 39 40 40 21 41 42 41 42 42 43 44 45 44 45 45 23 46 47 46 47 47 23 49 49 21 22 22 108.725 109.0244 113.3445 103.7954 106.0075 119.7518 106.1254 106.9447 108.5091 100.2058 113.8628 115.0957 109.3883 109.6519 108.6993 109.844 109.6547 109.0726 110.2803 109.2762 113.7833 115.2028 104.6233 114.0184 104.6784 102.7375 107.4413 108.3532 113.5181 110.23 107.0334 110.2133 109.0838 105.2567 104.8779 114.4694 111.855 110.624 110.5618 109.6222 108.7627 113.6831 107.9953 106.0032 110.1921 114.2921 109.59 103.9028 108.5879 110.0328 104.0208 111.7614 110.826 112.0972 111.062 107.1422 113.0025 109.9318 108.4201 109.3605 109.0191 106.9162 106.0599 108.6693 111.5603 111.1368 111.8942 107.5175 116.5312 122.6773 120.6897 113.0251 108.3631 110.4598 108.2199 110.0504 106.4685 110.5615 109.7719 111.892 106.8343 108.9518 108.6799 113.8671 108.6356 109.0396 108.1297 109.6458 107.3141 111.8455 110.175 110.1108 107.5475 107.4385 109.6413 111.5297 111.5989 110.4895 108.7056 107.7078 106.6073 123.9218 120.4133 115.5683 122.1473 121.8013 115.9843 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 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 48 48 48 50 50 50 7 7 7 13 13 13 24 24 24 6 6 6 13 13 13 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 12 12 12 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 10 10 10 12 12 12 5 5 5 14 14 14 25 25 25 5 5 5 8 8 8 25 25 25 7 7 7 11 11 11 26 26 26 7 7 7 9 9 9 26 26 26 8 8 19 19 20 20 8 8 8 16 16 16 20 20 20 8 8 8 16 16 16 19 19 19 1 1 1 6 6 6 27 27 27 3 3 3 6 6 6 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 9 22 22 22 9 9 17 17 9 9 9 41 41 41 42 42 42 19 19 46 46 47 47 16 16 49 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 11 11 11 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 8 10 28 6 15 29 10 12 18 10 12 18 10 12 18 8 14 25 8 14 25 8 14 25 15 30 31 15 30 31 15 30 31 1 11 27 1 11 27 1 11 27 3 15 29 3 15 29 3 15 29 38 39 40 38 39 40 38 39 40 9 11 26 9 11 26 9 11 26 17 32 33 17 32 33 17 32 33 16 19 20 16 19 20 16 19 20 2 10 28 2 10 28 2 10 28 17 22 17 22 17 22 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 2 8 28 2 8 28 2 8 28 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 12 34 35 16 36 37 16 36 37 16 36 37 14 36 37 14 36 37 23 49 23 49 23 46 47 23 46 47 23 46 47 4 22 4 22 4 22 4 21 4 -179.3562 54.5439 -60.9379 -171.1568 72.3 -51.7251 -61.1644 177.8563 60.9011 167.3436 46.3643 -70.5909 54.8454 -66.1339 176.911 58.5429 177.8114 -62.0847 -178.3749 -59.1064 60.9975 -57.3972 61.8712 -178.0248 -32.2819 -153.4242 87.1437 -159.8952 78.9625 -40.4696 79.5356 -41.6067 -161.0388 -64.7685 52.836 179.6692 46.5231 164.1276 -69.0392 170.4759 -71.9196 54.9135 -165.0499 -42.1898 74.9113 78.8143 -158.3256 -41.2245 -44.9992 77.8609 -165.0381 56.5366 174.1514 -65.102 178.1157 -64.2694 56.4772 -54.7911 62.8238 -176.4296 177.1212 -48.5314 63.4701 57.3712 -168.2814 -56.2798 -62.6381 71.7093 -176.2892 -172.2324 65.2854 -51.2658 -53.1929 -175.6751 67.7737 67.4339 -55.0483 -171.5995 -54.7925 -173.8773 63.3448 170.3104 51.2255 -71.5523 58.8257 -60.2592 176.9629 -81.011 42.7812 160.1041 53.2296 177.0218 -65.6553 165.8822 -70.3257 46.9972 50.7143 -132.9366 168.588 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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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 295.1999031999998 AuxInfo=1/0/N:20,18,17,14,13,15,21,19,22,16,23,7,5,12,8,11,10,9,6,1,4,3,2/CRV:9.3,10.3,11.3,21.1/rA:50FOOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s6;s2s8s10;s3s6;s5;s7;s12s13;s9;s14s16;s6;s9;s9;s19;s16;s4s21s22;s5;s7;s8;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s2;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.576228 0.000000 3.774432 4.990990 0.000000 7.856866 6.816850 10.816004 0.000000 2.954839 3.732930 3.638701 7.621430 0.000000 2.400581 3.133611 2.417382 8.422105 1.557028 0.000000 3.671742 3.165156 4.873448 6.373447 1.535520 2.547767 0.000000 3.130457 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6.519750 1.542768 2.588535 0.000000 3.100706 2.495838 5.442406 5.548959 2.524305 3.017109 1.563693 0.000000 4.529085 3.004092 6.948711 4.299135 3.970231 4.517385 2.638994 1.586786 0.000000 1.485801 2.480794 3.230050 7.846984 2.507477 1.534178 3.029334 2.604874 4.030350 0.000000 2.417175 1.479748 4.698631 6.504125 2.965941 2.597950 2.634304 1.556256 2.636304 1.555299 0.000000 2.898792 4.691550 1.470112 9.775861 2.383614 1.551654 3.823956 4.384981 5.943589 2.603965 3.981316 0.000000 4.204070 5.126741 3.752309 8.977286 1.552857 2.445805 2.677536 3.990724 5.303277 3.806911 4.460383 2.503987 0.000000 4.701491 4.686175 6.233232 6.058890 2.529441 3.939755 1.548056 2.534483 3.049459 4.415029 3.952586 4.900209 3.159295 0.000000 4.144567 5.611234 2.549402 10.177473 2.461228 2.453616 3.902528 4.933635 6.405617 3.847445 4.958598 1.564082 1.570014 4.628325 0.000000 5.390261 4.467648 7.818928 3.660659 4.384982 5.351722 2.993078 2.520701 1.539898 5.121342 3.935476 6.630705 5.488129 2.556209 6.803212 0.000000 5.712322 5.009533 7.570494 4.911575 3.923603 5.161645 2.581364 2.964134 2.600266 5.371251 4.491726 6.302911 4.654181 1.547484 6.130347 1.517426 0.000000 3.821172 3.065573 2.802057 9.177994 2.604496 1.552671 3.142741 3.703214 4.916846 2.519134 3.181017 2.537494 3.064071 4.572290 3.083871 5.871686 5.609984 0.000000 4.720681 3.394111 7.641906 3.679830 5.066164 5.371827 3.972866 2.550896 1.559203 4.464481 2.987705 6.742302 6.529334 4.418097 7.456734 2.542221 3.934185 5.884360 0.000000 5.550692 2.917836 7.341918 5.064797 4.627731 4.985603 3.215271 2.635490 1.564275 4.681630 3.298247 6.511188 5.777374 3.765667 6.893309 2.495891 3.155152 4.889814 2.561935 0.000000 6.201312 4.766442 9.171802 2.452313 6.423678 6.862358 5.193482 3.936094 2.599184 6.005600 4.521311 8.237089 7.816208 5.315860 8.860985 2.923746 4.426348 7.314691 1.542287 3.221364 0.000000 6.305078 5.554068 9.043969 2.402476 5.626059 6.603045 4.317241 3.688731 2.556717 6.227447 4.988849 7.833358 6.726253 3.702939 8.033874 1.372401 2.512340 7.202776 2.857170 3.457910 2.548645 0.000000 6.712296 5.773918 9.728380 1.269972 6.587894 7.338044 5.320196 4.328095 3.030990 6.679115 5.307102 8.622008 7.845876 4.993110 9.037000 2.515561 3.897960 7.922876 2.538542 3.846495 1.528258 1.477137 0.000000 2.474281 4.338846 4.018515 7.509745 1.113307 2.147841 2.138614 2.677427 4.152283 2.643495 3.164138 2.592765 2.158364 2.729131 2.821770 4.435630 4.115710 3.521101 5.034755 5.126565 6.371459 5.515119 6.431641 0.000000 4.402380 3.130083 5.166946 6.976007 2.181381 2.853569 1.108222 2.207849 2.915113 3.453222 2.993219 4.174880 2.959324 2.181133 4.160886 3.395009 2.884982 2.812948 4.351205 2.907210 5.501335 4.767007 5.743478 3.068149 0.000000 2.754672 3.378669 5.651868 5.311788 2.713967 3.371784 2.137416 1.114947 2.158146 2.838624 2.104800 4.478995 4.173273 2.660700 5.050484 2.667210 3.182323 4.407915 2.709346 3.539478 4.018989 3.581847 4.202274 2.389771 3.074490 0.000000 2.069782 2.657698 3.064633 8.608961 3.496919 2.202433 4.045790 3.557159 4.832263 1.109119 2.205520 2.964147 4.631198 5.486748 4.388989 6.061599 6.391662 2.745068 5.080743 5.312461 6.609670 7.138413 7.452394 3.679611 4.302354 3.844567 0.000000 2.461652 2.115969 5.351525 6.159818 3.850130 3.489861 3.535905 2.172630 2.903479 2.145209 1.109665 4.695642 5.381631 4.659038 5.801901 4.204086 5.042493 4.196354 2.650638 3.769380 4.151090 5.013316 5.056472 3.786752 4.013318 2.309010 2.547491 0.000000 2.400902 5.096015 2.118021 9.608496 2.714227 2.176275 4.157589 4.499065 6.085346 2.715063 4.118413 1.109509 3.032046 5.083647 2.205966 6.705113 6.486772 3.479650 6.717818 6.887001 8.198680 7.792399 8.524054 2.439284 4.746208 4.322082 3.123928 4.617761 0.000000 4.739075 5.970342 4.632549 8.953161 2.213961 3.397951 3.124152 4.450394 5.663854 4.608094 5.164038 3.314584 1.104082 3.068292 2.233405 5.560570 4.576995 4.153800 6.898208 6.276210 8.081015 6.685148 7.904563 2.404447 3.571016 4.434260 5.513043 5.998278 3.572105 0.000000 5.017637 5.197750 4.219065 9.232504 2.203956 2.926453 2.847810 4.312932 5.437526 4.346876 4.821221 3.213762 1.106481 3.315453 2.222129 5.615107 4.646225 2.981090 6.796807 5.619504 8.020497 6.909630 8.071596 3.072966 2.714517 4.726145 5.100570 5.844793 3.954447 1.778608 0.000000 5.415749 5.408590 6.355836 6.976710 2.814815 4.270520 2.188327 3.502468 4.041774 5.059670 4.798188 5.039251 2.862006 1.106523 4.425168 3.495953 2.180461 4.738958 5.476838 4.502991 6.333928 4.588177 5.952613 3.174162 2.485725 3.696491 6.098666 5.608526 5.339260 2.597449 2.799843 0.000000 4.418579 5.193206 6.307541 5.997569 2.677883 4.143396 2.171320 2.814732 3.482041 4.494555 4.182150 4.886127 3.334176 1.110038 4.663039 2.889084 2.178641 5.090644 4.591556 4.525184 5.486574 3.787767 5.036007 2.409034 3.084140 2.475556 5.602891 4.713504 4.829780 3.015452 3.799519 1.780835 0.000000 4.988942 5.970584 2.585047 10.979922 3.248340 2.996204 4.533675 5.636776 7.043933 4.461255 5.564527 2.185249 2.222308 5.326031 1.105453 7.504472 6.768078 3.083989 8.155738 7.320005 9.561871 8.791230 9.803706 3.818481 4.539574 5.912136 4.835378 6.479738 3.049779 2.949526 2.367581 5.000676 5.524493 0.000000 4.586649 6.567681 3.117032 10.689188 3.200764 3.369025 4.671076 5.671447 7.158615 4.605869 5.768477 2.222077 2.231550 5.162985 1.105002 7.422695 6.706391 4.166873 8.160668 7.784648 9.540293 8.573439 9.608569 3.234093 5.069576 5.604148 5.150947 6.512377 2.406412 2.398899 2.996970 4.907895 4.997561 1.782809 0.000000 6.336306 5.034683 7.812272 5.426517 4.315484 5.429526 2.894239 3.438723 2.921801 5.754656 4.832680 6.647304 4.904388 2.170563 6.402140 2.142472 1.110704 5.569724 4.358872 2.883964 4.779557 3.128301 4.399558 4.753198 2.758276 3.944283 6.700586 5.500370 6.997700 4.944806 4.643051 2.448805 3.080707 6.880668 7.082737 0.000000 6.498025 6.093940 8.415062 4.875621 4.710208 6.067895 3.533081 3.942347 3.535567 6.316013 5.494377 7.080420 5.265391 2.193753 6.774352 2.162108 1.105419 6.599524 4.688448 4.137924 4.940402 2.607376 4.082739 4.760468 3.899070 3.949002 7.368759 5.967238 7.185498 4.969312 5.288800 2.547633 2.477556 7.447237 7.221687 1.775315 0.000000 4.642630 4.045051 3.007085 9.802975 2.840944 2.197938 3.470817 4.395913 5.567332 3.485509 4.150972 2.742796 2.714613 4.686823 2.721125 6.324947 5.804096 1.103170 6.699084 5.455169 8.072840 7.687415 8.552081 3.848532 3.014700 5.080146 3.778720 5.203103 3.807116 3.794480 2.343856 4.590990 5.264248 2.420134 3.814350 5.669740 6.717901 0.000000 4.088546 3.358691 2.471059 9.935757 3.545325 2.188161 4.167738 4.499653 5.694632 2.792592 3.641452 2.796335 3.970099 5.635367 3.614670 6.786316 6.646114 1.103611 6.477990 5.621699 7.936976 8.085497 8.684609 4.324994 3.861844 5.165612 2.563012 4.512339 3.714601 5.066358 3.939427 5.835614 6.097745 3.463121 4.631877 6.605033 7.655107 1.772036 0.000000 4.180364 2.347135 3.860004 8.527300 2.926302 2.213021 2.885882 3.289530 4.228571 2.760067 2.843224 3.511921 3.617360 4.342977 4.001706 5.271689 5.115469 1.100904 5.231222 3.953557 6.582155 6.599142 7.258743 3.886605 2.300577 4.200115 3.038956 3.897885 4.347735 4.637552 3.376763 4.604338 5.022726 4.043876 5.087496 4.944806 6.167360 1.793833 1.791148 0.000000 4.159172 3.805318 7.436239 3.804208 4.941761 5.270475 4.092124 2.611526 2.183668 4.252137 2.988032 6.484507 6.439970 4.481087 7.267884 2.905503 4.227414 6.051481 1.109720 3.504385 2.162236 3.105464 2.813253 4.674026 4.711438 2.316545 4.904850 2.411336 6.282569 6.731954 6.881420 5.583437 4.388074 8.072681 7.858005 4.876411 4.881750 6.892373 6.621533 5.577497 0.000000 4.703829 2.832869 7.443363 4.556860 5.338181 5.328484 4.363463 2.901226 2.185836 4.267798 2.768305 6.733440 6.831902 5.110093 7.605445 3.484313 4.765136 5.674976 1.105505 2.702726 2.178818 3.916383 3.490896 5.410551 4.590485 3.257437 4.662392 2.319338 6.773273 7.350656 7.060993 6.126813 5.368120 8.221761 8.383080 5.044602 5.622888 6.585138 6.107792 4.976081 1.784331 0.000000 5.782224 3.242782 7.088968 5.822087 4.292676 4.761057 2.867481 2.869363 2.224998 4.804886 3.657001 6.241459 5.208477 3.361719 6.406373 2.789373 2.874780 4.491305 3.535719 1.103889 4.224963 3.926370 4.618266 4.964086 2.262269 3.850693 5.486183 4.371884 6.745112 5.707967 4.878520 3.870052 4.308023 6.733919 7.322974 2.311178 3.880042 4.858197 5.324530 3.552477 4.362383 3.726014 0.000000 5.433324 2.222886 7.058503 5.745766 4.864086 4.871349 3.656599 2.925931 2.200642 4.410252 3.031011 6.422714 6.067926 4.537984 6.988942 3.464277 4.162340 4.602447 2.775575 1.099685 3.591243 4.387070 4.545985 5.417738 3.262710 3.902926 4.831290 3.462734 6.847058 6.719032 5.910810 5.264261 5.266554 7.340689 7.943567 3.899636 5.186135 5.292659 5.152689 3.603999 3.718535 2.456850 1.777602 0.000000 6.534014 3.901386 8.447110 4.568553 5.644539 6.082369 4.172423 3.583260 2.203955 5.742392 4.303942 7.600228 6.750526 4.442687 7.936473 2.692018 3.478303 5.973011 2.841727 1.105237 2.930048 3.273051 3.472063 6.089748 3.875856 4.346603 6.356461 4.622270 7.949297 7.166119 6.553713 5.149244 5.179208 8.363770 8.805512 3.109594 4.276845 6.497854 6.693907 5.009731 3.886540 3.066136 1.780836 1.802203 0.000000 6.584318 5.355964 9.740943 2.602042 7.214794 7.541543 6.097726 4.724600 3.558824 6.519777 5.083761 8.866756 8.664035 6.278670 9.612617 3.948782 5.464472 8.054969 2.202795 4.205879 1.104389 3.437228 2.153558 7.070142 6.461584 4.681827 7.019880 4.496026 8.742133 8.938330 8.940474 7.328101 6.342347 10.344928 10.261266 5.872606 5.930859 8.886140 8.586186 7.359823 2.491687 2.547024 5.252681 4.400188 3.921704 0.000000 6.891068 4.860956 9.579002 2.949988 6.864395 7.252874 5.523801 4.395945 2.902406 6.481011 4.937560 8.709980 8.198336 5.690267 9.287330 3.281987 4.664064 7.482177 2.192386 2.946944 1.109188 3.014277 2.144076 6.974921 5.616703 4.717244 7.027787 4.707298 8.797708 8.524883 8.260056 6.623615 6.049187 9.891678 10.047295 4.762252 5.218114 8.201603 8.091786 6.629439 3.090516 2.509633 3.947941 3.263265 2.346110 1.774879 0.000000 3.832583 0.991496 4.980774 7.726005 4.430938 3.517616 4.147156 3.352395 3.917212 2.610734 2.028476 4.827656 5.684428 5.595194 5.926360 5.408738 5.988421 3.270700 4.062320 3.823350 5.414137 6.439556 6.538838 4.902463 3.997840 4.103579 2.356951 2.381404 5.220421 6.594005 5.792013 6.294777 6.039615 6.218593 6.875193 6.023070 7.067644 4.318961 3.229133 2.718193 4.381146 3.318559 4.174947 2.992795 4.739079 5.859037 5.509855 0.000000 7.068616 6.554137 9.736084 2.623557 6.177562 7.313982 4.922131 4.541397 3.556418 7.073459 5.936966 8.450356 7.111440 3.989639 8.490827 2.148414 2.728231 7.952807 3.945060 4.370788 3.525819 1.098253 2.188240 6.016224 5.390119 4.342307 8.039506 6.005107 8.382621 6.910143 7.283694 4.713602 3.976505 9.263626 8.943422 3.360308 2.352837 8.334608 8.893300 7.397995 4.093086 5.012490 4.669857 5.367088 4.118085 4.316168 3.932034 7.462623 0.000000 4.230924 6.059048 0.989129 11.648676 4.398364 3.332648 5.803140 6.258124 7.799829 4.035653 5.553616 2.021785 4.255247 6.913461 2.833755 8.603174 8.314382 3.763956 8.461865 8.272150 9.992261 9.797064 10.499553 4.552422 6.028831 6.352387 3.856626 6.129992 2.332672 4.994463 4.800272 6.984110 6.882696 2.842237 3.064514 8.610179 9.098218 3.846542 3.426758 4.835905 8.173904 8.294888 8.017576 8.018013 9.376035 10.532490 10.452395 5.903604 10.446665 0.000000 0.5694029 0.1565924 0.1426003 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= 274 274 274 274 274 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 93229 LenC2= 16613 LenP2D= 53015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1063.85578788195 -1064.03234957397 -0.176561692027 -1064.26920890256 -0.236859328585 -1063.29397831520 0.975230587357 -1064.21683080026 -0.922852485059 -1064.34040977885 -0.123578978592 -1064.34232688210 -0.001917103247 -1064.34255592454 -0.000229042437 -1064.34261558412 -0.000059659585 -1064.34261230041 0.000003283707 -1064.34261289759 -0.000000597176 -1064.34261280744 0.000000090152 -1064.34261337938 -0.000000571946 -1064.34261342337 -0.000000043984 -1064.34261342428 -0.000000000909 -1064.34261342437 -0.000000000092 -1064.34261342435 0.000000000022 -1064.34261342438 -0.000000000037 -1064.34261342 18 1.060104981025e+03 -6.873228937196e+03 2.555300847228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36408663e+00 7.79954960e-02 5.49733239e-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 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001217027 0.004377171 -0.065580632 0.004361696 -0.005556684 0.021090442 -0.010518502 -0.018641944 0.012285821 0.074196736 0.011479989 -0.033897746 0.000402267 -0.003121772 0.002146694 0.000024199 0.002467600 -0.010122736 -0.002584081 0.003019793 -0.004360881 -0.002536879 0.004247544 -0.005689851 0.004379866 -0.006166961 -0.009979762 -0.001107823 -0.001288043 0.044976088 0.001885339 -0.006184954 -0.007504209 0.003899713 -0.001081343 0.001299317 0.004119820 0.007394850 0.001171506 -0.005386387 0.003733225 0.003683263 -0.002760357 0.005508279 -0.003291131 -0.018646479 0.000699232 0.005347053 0.004420900 0.011659639 0.003850757 0.000411181 0.001699251 0.010448648 -0.004504793 -0.005409355 0.001633963 -0.000195453 -0.009007330 0.012955106 0.002201099 -0.011918309 0.001986359 0.022516043 -0.001586551 -0.009750893 -0.059695930 -0.010701339 0.028556041 -0.000879094 -0.003454688 0.004768104 -0.001180013 0.003225307 -0.006198029 -0.001609765 -0.000700465 0.006939557 0.002884099 0.001232076 0.005025061 -0.005686296 0.006459598 -0.005138667 0.007910082 0.002566643 -0.002523798 0.001265186 0.002083069 -0.000702677 0.001028154 -0.000481852 0.002210791 -0.000153156 -0.000290561 0.000880327 0.000048152 -0.002604018 -0.001437856 -0.000409503 -0.002513742 0.000848915 -0.001013704 0.001328528 -0.003304205 -0.002894578 -0.000904027 -0.000992888 0.001616757 -0.003357222 0.000046165 -0.003227095 0.004950630 0.001596730 -0.000890258 -0.002020122 -0.001177008 -0.000150227 0.000091398 -0.000727307 -0.000068560 0.002093565 -0.000752095 -0.000273891 0.001551426 0.000296763 -0.000927788 0.003520441 0.003838040 0.001367906 0.002802273 -0.001532377 0.007367981 0.004522326 0.001879965 0.000686210 0.003695734 -0.000449224 -0.001244889 0.001944110 0.000569622 -0.005754078 -0.008396970 -0.000303875 -0.000260168 0.005484872 0.000173394 -0.011216613 0.001549681 -0.005086644 0.074196736 0.012112259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1064.36683884719 -1064.36689149731 -0.000052650121 -1064.36688881590 0.000002681411 -1064.36696865050 -0.000079834599 -1064.36696925558 -0.000000605076 -1064.36696917092 0.000000084657 -1064.36696984776 -0.000000676841 -1064.36696997039 -0.000000122629 -1064.36696997211 -0.000000001724 -1064.36696997222 -0.000000000104 -1064.36696997225 -0.000000000029 -1064.36696997220 0.000000000045 -1064.36696997 12 1.059031524679e+03 -6.820128281646e+03 2.529353935016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.249396 -18.779197 -18.763863 -18.735195 -9.982058 -9.971178 -9.968417 -9.951602 -9.928994 -9.928640 -9.919776 -9.917750 -9.908964 -9.907200 -9.904914 -9.902813 -9.899892 -9.899042 -9.898829 -9.898756 -9.896227 -9.880942 -9.880517 -1.065567 -0.946701 -0.931288 -0.926762 -0.798177 -0.779864 -0.731816 -0.723390 -0.701512 -0.680391 -0.665353 -0.651620 -0.625055 -0.612523 -0.602314 -0.579793 -0.565108 -0.541998 -0.525905 -0.515336 -0.498327 -0.490737 -0.468622 -0.458527 -0.451474 -0.443502 -0.434869 -0.427979 -0.423018 -0.413564 -0.406408 -0.396686 -0.382465 -0.380744 -0.374928 -0.371710 -0.360995 -0.357824 -0.357334 -0.350892 -0.346488 -0.342005 -0.334363 -0.333272 -0.327779 -0.321485 -0.319719 -0.317086 -0.311932 -0.306638 -0.303608 -0.298163 -0.293029 -0.292232 -0.283607 -0.278065 -0.271901 -0.271675 -0.261098 -0.251465 -0.232243 -0.224140 -0.220698 -0.182510 -0.081626 -0.002233 0.020608 0.029758 0.041658 0.069770 0.071954 0.078006 0.084329 0.092853 0.096847 0.101794 0.104819 0.107837 0.113896 0.115646 0.122192 0.127900 0.129765 0.133860 0.135201 0.140422 0.141884 0.143230 0.152260 0.154516 0.158348 0.162820 0.167794 0.173834 0.176110 0.180313 0.181817 0.189686 0.194505 0.197064 0.199004 0.201177 0.206570 0.212272 0.214159 0.215282 0.225433 0.228576 0.233131 0.240981 0.243193 0.244848 0.256284 0.262526 0.270324 0.274788 0.288711 0.291902 0.300930 0.304676 0.307213 0.309816 0.314177 0.319187 0.326937 0.338106 0.343836 0.349632 0.350612 0.363206 0.370445 0.375227 0.380564 0.386419 0.392122 0.397804 0.404976 0.408102 0.422154 0.426429 0.427250 0.436916 0.440959 0.443942 0.450690 0.457710 0.461139 0.468379 0.483590 0.490281 0.506527 0.513788 0.518000 0.523783 0.528634 0.537527 0.546909 0.554436 0.557518 0.568657 0.577546 0.587295 0.598642 0.618171 0.618858 0.631641 0.646623 0.659631 0.667879 0.679739 0.705855 0.713530 0.722950 0.741442 0.760232 0.784109 0.793302 0.813201 0.822750 0.827440 0.845778 0.851121 0.865614 0.882869 0.895558 0.901859 0.917440 0.920058 0.935052 0.946628 0.952906 0.961931 0.964138 0.975290 0.985998 1.007386 1.017232 1.026081 1.035669 1.051194 1.054675 1.058081 1.065402 1.088150 1.106013 1.109090 1.114717 1.121433 1.135433 1.143335 1.147220 1.163832 1.176948 1.187883 1.211152 1.216086 1.218310 1.228185 1.253620 1.258567 1.268077 1.270015 1.308671 1.322741 1.332549 1.343580 1.357932 1.403492 1.421561 1.450029 1.469449 1.539385 1.601268 1.633538 1.710683 1.799900 1.823889 2.011271 22.375785 22.470674 22.537102 22.574809 22.591017 22.599745 22.608338 22.618526 22.638860 22.649104 22.671829 22.676991 22.685559 22.693543 22.712144 22.730005 22.746568 22.761220 22.792919 41.525302 41.555364 41.572062 53.008784 37.168719 29.117776 29.117878 29.117317 15.957930 15.956639 15.958445 15.959180 15.954962 15.958265 15.956545 15.956948 15.956892 15.955899 15.956159 15.956943 15.957611 15.956720 15.952824 15.957157 15.955219 15.955390 15.955418 3.654372 2.523556 2.527649 2.620950 1.379743 1.406372 1.420112 1.512514 1.530454 1.497212 1.522342 1.536145 1.566680 1.444041 1.465225 1.469969 1.438616 1.419581 1.572716 1.428024 1.364658 1.525711 1.205440 1.397621 1.286263 1.227131 1.957060 1.373664 1.205011 1.175816 1.187861 1.192707 1.348413 1.320905 1.317891 1.386850 1.448555 1.304251 1.313590 1.446413 1.413034 1.342719 1.706186 1.302702 1.424753 1.560349 1.437501 1.871307 1.539081 1.634704 1.586791 1.871450 1.615419 1.696743 1.466388 1.616503 1.767518 1.651009 1.588119 1.621066 2.163809 1.494134 2.198224 2.327331 1.816888 2.178173 1.643145 1.426054 1.643390 1.193424 1.182754 1.135165 1.199301 1.614711 1.265055 1.450495 1.353387 1.256613 1.304656 1.296925 1.430786 1.224561 1.195587 1.347167 1.437580 1.275491 1.341055 1.454423 1.414038 1.434815 1.167456 1.575262 1.383140 1.338907 1.409279 1.434046 1.435253 1.455311 1.499095 1.363642 1.469264 1.504744 1.375125 1.275651 1.523935 1.397609 1.472362 1.520122 1.498624 1.652101 1.420033 1.697315 1.497221 1.670260 1.627384 1.678389 1.725007 1.582256 1.779451 1.634352 1.575648 1.591497 1.682302 1.625589 1.703692 1.842890 1.963929 1.928229 1.810626 1.804956 2.064512 2.250823 1.772131 2.046551 2.434903 2.402365 1.929257 2.055774 2.289714 1.841200 2.213137 2.514896 1.872249 2.296017 2.166987 2.104306 1.978862 1.980059 2.093983 2.097918 2.421058 2.123008 2.445291 2.085004 2.245784 2.093215 2.267569 2.070191 2.440367 2.015279 1.986422 2.301678 2.100830 1.994279 2.187401 2.092261 2.131369 2.091270 2.136077 2.259868 2.234519 2.140352 2.354876 2.317256 2.382643 2.466391 2.598065 2.739347 2.472751 2.551561 2.616782 2.620588 2.898701 2.627977 2.843864 2.911511 2.784866 2.817047 3.019650 3.016849 3.055862 2.820760 3.022105 2.939819 2.896113 3.075845 2.770364 3.016309 3.031584 2.954440 2.914485 3.044836 2.995062 2.915466 2.761979 2.942310 2.800960 2.879624 2.829197 2.727184 2.843607 2.761787 2.951100 2.890013 2.807572 2.803461 2.912042 2.794192 2.953688 2.748444 2.824145 2.888492 2.857365 3.001034 2.804484 2.912398 3.042986 2.987010 2.940239 3.241850 3.231475 3.165108 3.571633 3.574412 5.138405 4.922579 4.817961 6.173824 57.417478 57.416968 57.408594 57.418098 57.406491 57.407504 57.404225 57.400724 57.397812 57.395945 57.397022 57.377391 57.393262 57.386820 57.391840 57.397297 57.396666 57.393539 57.406831 105.846815 105.844846 105.842967 135.436383 1.059031524679D+03 PT6308.400S 2018-01-20T10:35:18.000+01:00 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 F O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.181614 -0.454731 -0.454368 -0.194473 -0.170972 0.355960 -0.115877 -0.201427 0.270886 -0.164253 -0.239199 -0.226037 -0.578217 -0.494214 -0.452321 0.580287 -0.652539 -0.883875 -0.515463 -0.808121 -0.583536 -0.633519 0.165582 0.250379 0.260401 0.252174 0.200783 0.251449 0.257892 0.221660 0.232785 0.228811 0.221785 0.226662 0.211728 0.231031 0.232481 0.230567 0.260018 0.272372 0.222563 0.230303 0.212935 0.277013 0.219465 0.240411 0.235541 0.346989 0.261609 0.342235 0.00000 -9.97118 -9.96842 -9.95160 -9.92899 -9.92864 -9.91978 -9.91775 -9.90896 -9.90720 -9.90491 -9.90281 -9.89989 -9.89904 -9.89883 -9.89876 -9.89623 -9.88094 -9.88052 -1.06557 -0.94670 -0.93129 -0.92676 -0.79818 -0.77986 -0.73182 -0.72339 -0.70151 -0.68039 -0.66535 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86136 1.02014 0.93023 1.40878 1.40824 1.09235 0.50614 0.50197 0.37338 1.13235 0.85943 0.94227 0.93443 1.28120 1.08336 1.07150 0.48287 0.30755 0.36058 1.13234 0.85944 0.94385 0.91686 1.00967 1.21025 1.22061 0.25099 0.47245 0.43818 1.13255 0.85914 0.97652 0.86703 1.04509 1.34325 0.97232 0.25184 0.45471 0.33526 1.17432 0.81391 0.71463 0.62338 0.86941 0.84683 0.90445 0.03978 0.03098 0.13198 1.17433 0.81384 0.72232 0.52082 0.86513 0.85986 0.86877 -0.04131 -0.05165 -0.07088 1.17430 0.81392 0.71711 0.61541 0.86451 0.85376 0.90584 0.04675 0.03311 0.14384 1.17434 0.81389 0.71566 0.65466 0.85172 0.85304 0.90398 0.01365 0.01173 0.16660 1.17437 0.81374 0.71456 0.63135 0.85047 0.85710 0.86142 0.01763 -0.08090 -0.08085 1.17460 0.81368 0.75155 0.66106 0.92400 0.95556 0.59923 0.06490 0.16324 0.06699 1.17445 0.81387 0.73286 0.67561 0.89545 0.89948 0.74374 0.04762 0.19294 0.04480 1.17446 0.81393 0.73506 0.61220 0.78336 0.81593 0.93305 0.04694 0.06239 0.23082 1.17429 0.81418 0.71988 0.65239 0.84123 0.89701 0.91744 0.08597 0.18574 0.26655 1.17429 0.81414 0.72082 0.65329 0.85891 0.89062 0.90977 0.06235 0.16803 0.21914 1.17431 0.81417 0.72105 0.63602 0.88080 0.85668 0.91578 0.16558 0.10306 0.18065 1.17453 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0.24728 0.50775 0.25933 0.48807 0.16779 0.51107 0.23521 0.48915 0.16845 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 F O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233586 -0.455535 -0.454648 -0.237704 -0.149666 0.338768 -0.168546 -0.159260 0.241110 -0.174818 -0.220823 -0.208156 -0.554677 -0.471339 -0.448099 0.537058 -0.635882 -0.838535 -0.500800 -0.794935 -0.571490 -0.590346 0.178681 0.252538 0.258987 0.238854 0.227947 0.249581 0.245727 0.216927 0.232299 0.226727 0.214935 0.228524 0.204909 0.227177 0.233355 0.227842 0.247840 0.266056 0.217038 0.232420 0.212338 0.276063 0.218082 0.243884 0.232916 0.344141 0.253716 0.342400 0.00000 -2.35496812e+00 1.61348863e-01 6.76003406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9857 0.4101 1.7182 6.2410 -167.7395 -126.0325 -143.1099 -4.6685 14.3968 -1.4612 -22.1122 19.5948 2.5174 -4.6685 14.3968 -1.4612 -315.5671 -29.1156 -9.0239 11.9123 6.3499 24.0007 -11.1761 7.5550 2.1020 6.7176 -8753.7843 -1617.3395 -890.7579 -38.9339 662.6843 124.9359 -37.2629 2.0452 -6.9995 -1513.5873 -1434.3459 -435.1500 7.5180 -28.7023 3.8839 0 -1064.36697 3.623E-9 8.116E-5 -16.4398566,14.5682617,1.8715949,-3.4709358,10.7036538,-1.086353 C01 [X(C19H27F1O3)] -2.3549681 0.1613489 0.6760034 @ 0.000063170 -0.000128728 0.000315080 -0.000093081 0.000004764 -0.000231198 -0.000065574 0.000015737 0.000126941 -0.000036150 0.000001250 0.000139672 0.000074997 -0.000002716 0.000120215 -0.000033171 0.000037560 0.000122288 0.000131668 0.000000482 -0.000110355 0.000044220 -0.000014698 0.000122347 -0.000086698 -0.000029920 -0.000089853 -0.000078239 0.000049286 -0.000081290 0.000056729 0.000156537 -0.000000265 0.000202430 0.000049192 -0.000199284 -0.000003203 -0.000035375 -0.000196884 0.000032666 -0.000030811 -0.000009963 -0.000111053 -0.000006147 0.000251954 0.000135229 -0.000073917 0.000005563 -0.000059107 0.000013880 -0.000043730 -0.000106039 -0.000034791 0.000030781 0.000092258 0.000033339 -0.000030041 0.000072806 -0.000009275 0.000104232 0.000081426 0.000011711 0.000046346 0.000072415 -0.000067616 0.000115280 -0.000302421 0.000006492 -0.000223156 -0.000047063 0.000047122 -0.000127553 -0.000049079 0.000001018 0.000085809 -0.000027508 0.000083779 -0.000133121 -0.000038178 0.000046776 -0.000074796 0.000002271 -0.000093439 0.000072827 -0.000048927 0.000038724 0.000050587 -0.000011964 -0.000057175 0.000079868 0.000009223 -0.000039261 -0.000015493 0.000029640 -0.000004357 0.000008238 -0.000022626 -0.000004804 0.000006325 0.000032896 0.000029981 0.000003632 0.000039973 -0.000057202 -0.000040781 -0.000000949 -0.000049584 0.000020490 -0.000013488 -0.000022678 -0.000027957 0.000029567 -0.000018968 -0.000004406 0.000002155 0.000042293 -0.000041387 0.000013866 0.000047732 -0.000029342 -0.000002161 0.000036079 -0.000005905 0.000034964 0.000032719 0.000013164 0.000041362 -0.000020443 -0.000054526 0.000058469 0.000119545 -0.000051410 -0.000013526 0.000020286 0.000038713 -0.000028388 0.000028701 -0.000008679 0.000000374 0.000034356 0.000010598 -0.000013461 -0.000108583 0.000019728 -0.000031234 -0.000041926 -0.000006762 -0.000031489 -0.000036925 -0.000072543 295.1999031999998 AuxInfo=1/0/N:20,18,17,14,13,15,21,19,22,16,23,7,5,12,8,11,10,9,6,1,4,3,2/CRV:9.3,10.3,11.3,21.1/rA:50FOOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s6;s2s8s10;s3s6;s5;s7;s12s13;s9;s14s16;s6;s9;s9;s19;s16;s4s21s22;s5;s7;s8;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s2;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243750 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H27FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.1999031999998 0 1 AuxInfo=1/0/N:20,18,17,14,13,15,21,19,22,16,23,7,5,12,8,11,10,9,6,1,4,3,2/CRV:9.3,10.3,11.3,21.1/rA:50FOOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s6;s2s8s10;s3s6;s5;s7;s12s13;s9;s14s16;s6;s9;s9;s19;s16;s4s21s22;s5;s7;s8;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s2;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3420.inp" -scrdir="/scratch/" chk=000243750-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 000243750 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 19 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000335 0.000095 0.020939 0.005333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.406275e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.3758292544 284 660 284 87 87 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1999031999998 AuxInfo=1/0/N:20,18,17,14,13,15,21,19,22,16,23,7,5,12,8,11,10,9,6,1,4,3,2/CRV:9.3,10.3,11.3,21.1/rA:50FOOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s6;s2s8s10;s3s6;s5;s7;s12s13;s9;s14s16;s6;s9;s9;s19;s16;s4s21s22;s5;s7;s8;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s2;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.707648 0.000000 3.698675 5.112427 0.000000 7.759042 6.999234 10.906710 0.000000 2.949540 3.823247 3.711889 7.749300 0.000000 2.460054 3.222408 2.478628 8.540710 1.555254 0.000000 3.653346 3.290347 5.014040 6.519750 1.542768 2.588535 0.000000 3.100706 2.495838 5.442406 5.548958 2.524305 3.017109 1.563693 0.000000 4.529085 3.004091 6.948711 4.299135 3.970231 4.517384 2.638994 1.586785 0.000000 1.485801 2.480794 3.230050 7.846983 2.507477 1.534179 3.029334 2.604874 4.030350 0.000000 2.417175 1.479748 4.698631 6.504124 2.965940 2.597950 2.634304 1.556256 2.636304 1.555299 0.000000 2.898792 4.691550 1.470112 9.775860 2.383614 1.551654 3.823956 4.384981 5.943588 2.603965 3.981316 0.000000 4.204069 5.126740 3.752309 8.977285 1.552857 2.445805 2.677535 3.990724 5.303276 3.806911 4.460382 2.503987 0.000000 4.701491 4.686175 6.233233 6.058890 2.529441 3.939756 1.548057 2.534483 3.049459 4.415030 3.952586 4.900209 3.159295 0.000000 4.144567 5.611234 2.549403 10.177473 2.461228 2.453617 3.902528 4.933635 6.405616 3.847446 4.958598 1.564082 1.570014 4.628326 0.000000 5.390261 4.467648 7.818928 3.660659 4.384982 5.351722 2.993079 2.520701 1.539898 5.121342 3.935475 6.630705 5.488129 2.556209 6.803212 0.000000 5.712322 5.009533 7.570495 4.911575 3.923604 5.161645 2.581364 2.964133 2.600266 5.371251 4.491726 6.302912 4.654181 1.547484 6.130347 1.517426 0.000000 3.821172 3.065573 2.802057 9.177994 2.604497 1.552671 3.142741 3.703214 4.916846 2.519134 3.181016 2.537494 3.064071 4.572291 3.083872 5.871686 5.609985 0.000000 4.720681 3.394111 7.641906 3.679830 5.066164 5.371827 3.972866 2.550896 1.559203 4.464480 2.987705 6.742302 6.529334 4.418097 7.456734 2.542222 3.934186 5.884360 0.000000 5.550692 2.917836 7.341919 5.064797 4.627731 4.985602 3.215272 2.635490 1.564274 4.681630 3.298247 6.511188 5.777374 3.765667 6.893309 2.495891 3.155153 4.889814 2.561935 0.000000 6.201312 4.766442 9.171802 2.452312 6.423678 6.862358 5.193482 3.936093 2.599184 6.005601 4.521311 8.237089 7.816208 5.315860 8.860985 2.923746 4.426348 7.314691 1.542287 3.221364 0.000000 6.305078 5.554068 9.043969 2.402476 5.626059 6.603045 4.317241 3.688730 2.556717 6.227447 4.988848 7.833357 6.726252 3.702938 8.033874 1.372401 2.512339 7.202776 2.857171 3.457910 2.548645 0.000000 6.712295 5.773918 9.728380 1.269971 6.587894 7.338044 5.320197 4.328095 3.030990 6.679115 5.307102 8.622008 7.845876 4.993110 9.037000 2.515561 3.897960 7.922876 2.538542 3.846495 1.528258 1.477138 0.000000 2.474280 4.338846 4.018516 7.509744 1.113307 2.147842 2.138614 2.677427 4.152283 2.643495 3.164137 2.592765 2.158365 2.729132 2.821771 4.435630 4.115711 3.521102 5.034755 5.126565 6.371458 5.515118 6.431641 0.000000 4.402380 3.130083 5.166946 6.976007 2.181381 2.853569 1.108222 2.207849 2.915113 3.453223 2.993219 4.174880 2.959323 2.181133 4.160886 3.395009 2.884982 2.812948 4.351206 2.907210 5.501335 4.767008 5.743478 3.068149 0.000000 2.754671 3.378668 5.651868 5.311788 2.713967 3.371784 2.137417 1.114948 2.158147 2.838624 2.104800 4.478995 4.173272 2.660701 5.050483 2.667211 3.182323 4.407915 2.709347 3.539479 4.018989 3.581847 4.202275 2.389770 3.074491 0.000000 2.069782 2.657698 3.064633 8.608960 3.496918 2.202433 4.045790 3.557159 4.832262 1.109119 2.205520 2.964147 4.631197 5.486748 4.388989 6.061599 6.391662 2.745067 5.080743 5.312461 6.609670 7.138412 7.452393 3.679611 4.302354 3.844566 0.000000 2.461652 2.115968 5.351526 6.159818 3.850130 3.489861 3.535906 2.172631 2.903479 2.145209 1.109666 4.695642 5.381630 4.659038 5.801901 4.204086 5.042494 4.196354 2.650637 3.769380 4.151091 5.013316 5.056473 3.786752 4.013319 2.309011 2.547491 0.000000 2.400902 5.096015 2.118021 9.608495 2.714227 2.176274 4.157588 4.499065 6.085346 2.715063 4.118413 1.109509 3.032045 5.083647 2.205966 6.705112 6.486772 3.479649 6.717817 6.887001 8.198680 7.792398 8.524054 2.439284 4.746208 4.322082 3.123928 4.617761 0.000000 4.739074 5.970342 4.632550 8.953161 2.213961 3.397951 3.124151 4.450394 5.663854 4.608095 5.164037 3.314585 1.104083 3.068292 2.233405 5.560569 4.576995 4.153800 6.898208 6.276210 8.081015 6.685147 7.904563 2.404448 3.571015 4.434259 5.513043 5.998278 3.572105 0.000000 5.017637 5.197750 4.219066 9.232504 2.203956 2.926453 2.847810 4.312932 5.437526 4.346876 4.821221 3.213762 1.106481 3.315454 2.222129 5.615107 4.646225 2.981090 6.796807 5.619505 8.020497 6.909629 8.071597 3.072967 2.714517 4.726146 5.100569 5.844794 3.954446 1.778608 0.000000 5.415748 5.408590 6.355836 6.976711 2.814815 4.270520 2.188327 3.502468 4.041775 5.059671 4.798187 5.039251 2.862005 1.106523 4.425168 3.495953 2.180461 4.738958 5.476839 4.502991 6.333928 4.588177 5.952614 3.174163 2.485724 3.696491 6.098665 5.608526 5.339259 2.597448 2.799842 0.000000 4.418578 5.193206 6.307541 5.997569 2.677882 4.143396 2.171320 2.814732 3.482042 4.494555 4.182149 4.886126 3.334176 1.110038 4.663038 2.889084 2.178642 5.090644 4.591557 4.525184 5.486574 3.787767 5.036007 2.409034 3.084140 2.475557 5.602891 4.713505 4.829779 3.015451 3.799519 1.780835 0.000000 4.988942 5.970584 2.585047 10.979921 3.248340 2.996204 4.533675 5.636776 7.043932 4.461255 5.564526 2.185248 2.222308 5.326031 1.105453 7.504472 6.768078 3.083989 8.155738 7.320005 9.561871 8.791230 9.803706 3.818481 4.539574 5.912136 4.835378 6.479738 3.049779 2.949526 2.367581 5.000676 5.524493 0.000000 4.586649 6.567681 3.117033 10.689188 3.200764 3.369026 4.671076 5.671448 7.158615 4.605870 5.768477 2.222077 2.231550 5.162986 1.105002 7.422695 6.706391 4.166874 8.160668 7.784648 9.540293 8.573438 9.608570 3.234093 5.069576 5.604148 5.150947 6.512378 2.406412 2.398900 2.996970 4.907895 4.997561 1.782809 0.000000 6.336306 5.034683 7.812272 5.426517 4.315484 5.429526 2.894239 3.438723 2.921801 5.754657 4.832680 6.647304 4.904388 2.170563 6.402140 2.142471 1.110704 5.569724 4.358872 2.883965 4.779557 3.128301 4.399558 4.753198 2.758276 3.944283 6.700586 5.500371 6.997700 4.944806 4.643052 2.448805 3.080708 6.880668 7.082737 0.000000 6.498025 6.093940 8.415062 4.875621 4.710208 6.067895 3.533082 3.942346 3.535568 6.316014 5.494377 7.080420 5.265391 2.193753 6.774352 2.162108 1.105419 6.599524 4.688449 4.137924 4.940402 2.607376 4.082740 4.760468 3.899069 3.949003 7.368759 5.967239 7.185498 4.969312 5.288800 2.547633 2.477556 7.447236 7.221687 1.775315 0.000000 4.642630 4.045051 3.007085 9.802975 2.840944 2.197937 3.470817 4.395913 5.567332 3.485509 4.150972 2.742795 2.714613 4.686823 2.721126 6.324947 5.804096 1.103171 6.699084 5.455169 8.072840 7.687415 8.552081 3.848532 3.014700 5.080146 3.778720 5.203103 3.807115 3.794480 2.343856 4.590990 5.264247 2.420134 3.814350 5.669740 6.717901 0.000000 4.088546 3.358692 2.471058 9.935757 3.545325 2.188160 4.167738 4.499654 5.694631 2.792592 3.641452 2.796334 3.970099 5.635367 3.614671 6.786316 6.646114 1.103611 6.477990 5.621699 7.936976 8.085497 8.684609 4.324994 3.861844 5.165612 2.563012 4.512339 3.714600 5.066358 3.939427 5.835614 6.097745 3.463120 4.631877 6.605033 7.655107 1.772036 0.000000 4.180364 2.347135 3.860003 8.527300 2.926302 2.213020 2.885882 3.289530 4.228571 2.760067 2.843224 3.511920 3.617359 4.342978 4.001706 5.271689 5.115469 1.100904 5.231222 3.953558 6.582156 6.599141 7.258743 3.886605 2.300577 4.200115 3.038955 3.897885 4.347734 4.637551 3.376763 4.604338 5.022725 4.043876 5.087496 4.944806 6.167360 1.793833 1.791148 0.000000 4.159172 3.805318 7.436239 3.804207 4.941761 5.270476 4.092125 2.611527 2.183668 4.252137 2.988032 6.484508 6.439970 4.481087 7.267884 2.905503 4.227414 6.051481 1.109720 3.504385 2.162236 3.105464 2.813253 4.674026 4.711439 2.316545 4.904850 2.411337 6.282569 6.731954 6.881421 5.583437 4.388074 8.072681 7.858006 4.876411 4.881751 6.892373 6.621533 5.577497 0.000000 4.703829 2.832869 7.443363 4.556860 5.338181 5.328483 4.363463 2.901225 2.185836 4.267798 2.768305 6.733439 6.831902 5.110093 7.605445 3.484313 4.765136 5.674976 1.105504 2.702725 2.178819 3.916383 3.490896 5.410551 4.590485 3.257437 4.662392 2.319337 6.773272 7.350655 7.060993 6.126813 5.368120 8.221761 8.383080 5.044602 5.622888 6.585138 6.107792 4.976081 1.784331 0.000000 5.782224 3.242782 7.088968 5.822087 4.292675 4.761056 2.867481 2.869362 2.224998 4.804886 3.657001 6.241458 5.208476 3.361719 6.406373 2.789373 2.874780 4.491305 3.535719 1.103890 4.224964 3.926370 4.618267 4.964086 2.262269 3.850693 5.486182 4.371884 6.745112 5.707967 4.878520 3.870051 4.308023 6.733919 7.322974 2.311178 3.880042 4.858197 5.324530 3.552477 4.362384 3.726014 0.000000 5.433324 2.222886 7.058504 5.745766 4.864086 4.871349 3.656599 2.925931 2.200641 4.410252 3.031011 6.422714 6.067926 4.537985 6.988943 3.464278 4.162340 4.602447 2.775575 1.099685 3.591244 4.387070 4.545985 5.417738 3.262710 3.902926 4.831290 3.462734 6.847058 6.719032 5.910811 5.264261 5.266554 7.340689 7.943568 3.899636 5.186135 5.292659 5.152689 3.604000 3.718535 2.456850 1.777603 0.000000 6.534014 3.901386 8.447111 4.568554 5.644539 6.082369 4.172424 3.583259 2.203956 5.742393 4.303943 7.600229 6.750525 4.442688 7.936474 2.692019 3.478303 5.973011 2.841728 1.105238 2.930048 3.273052 3.472064 6.089749 3.875856 4.346604 6.356461 4.622270 7.949297 7.166119 6.553714 5.149244 5.179209 8.363770 8.805512 3.109594 4.276845 6.497854 6.693908 5.009731 3.886540 3.066137 1.780837 1.802203 0.000000 6.584317 5.355963 9.740943 2.602042 7.214794 7.541542 6.097726 4.724599 3.558824 6.519776 5.083761 8.866756 8.664034 6.278670 9.612616 3.948782 5.464472 8.054969 2.202794 4.205878 1.104388 3.437228 2.153558 7.070141 6.461584 4.681827 7.019880 4.496026 8.742133 8.938329 8.940474 7.328101 6.342347 10.344928 10.261266 5.872605 5.930859 8.886140 8.586186 7.359823 2.491687 2.547024 5.252681 4.400188 3.921703 0.000000 6.891068 4.860955 9.579002 2.949988 6.864395 7.252873 5.523801 4.395944 2.902406 6.481011 4.937560 8.709980 8.198335 5.690267 9.287330 3.281988 4.664064 7.482177 2.192385 2.946944 1.109189 3.014277 2.144076 6.974921 5.616703 4.717244 7.027787 4.707298 8.797708 8.524883 8.260057 6.623616 6.049188 9.891678 10.047295 4.762252 5.218114 8.201603 8.091787 6.629440 3.090516 2.509633 3.947941 3.263265 2.346111 1.774878 0.000000 3.832583 0.991496 4.980775 7.726004 4.430938 3.517616 4.147155 3.352395 3.917212 2.610733 2.028476 4.827656 5.684427 5.595195 5.926360 5.408738 5.988421 3.270700 4.062319 3.823350 5.414137 6.439556 6.538837 4.902463 3.997840 4.103578 2.356950 2.381403 5.220420 6.594005 5.792013 6.294776 6.039615 6.218593 6.875194 6.023069 7.067643 4.318961 3.229133 2.718193 4.381146 3.318558 4.174947 2.992795 4.739080 5.859037 5.509855 0.000000 7.068616 6.554137 9.736084 2.623558 6.177561 7.313981 4.922131 4.541397 3.556418 7.073459 5.936966 8.450356 7.111439 3.989639 8.490827 2.148414 2.728231 7.952807 3.945061 4.370788 3.525819 1.098253 2.188240 6.016224 5.390119 4.342307 8.039505 6.005108 8.382620 6.910142 7.283694 4.713602 3.976505 9.263626 8.943422 3.360307 2.352837 8.334608 8.893300 7.397995 4.093086 5.012490 4.669857 5.367088 4.118086 4.316168 3.932034 7.462623 0.000000 4.230925 6.059048 0.989129 11.648676 4.398364 3.332648 5.803140 6.258125 7.799829 4.035654 5.553617 2.021786 4.255247 6.913462 2.833756 8.603174 8.314383 3.763956 8.461866 8.272150 9.992261 9.797064 10.499553 4.552423 6.028831 6.352387 3.856626 6.129992 2.332672 4.994464 4.800272 6.984110 6.882696 2.842237 3.064515 8.610180 9.098218 3.846542 3.426758 4.835905 8.173905 8.294888 8.017576 8.018014 9.376036 10.532491 10.452395 5.903604 10.446665 0.000000 C19H27FO3 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 0 295.1999031999998 AuxInfo=1/0/N:20,18,17,14,13,15,21,19,22,16,23,7,5,12,8,11,10,9,6,1,4,3,2/CRV:9.3,10.3,11.3,21.1/rA:50FOOO1CCCCCCCCCCCC3CCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s8;s1s6;s2s8s10;s3s6;s5;s7;s12s13;s9;s14s16;s6;s9;s9;s19;s16;s4s21s22;s5;s7;s8;s10;s11;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;s21;s21;s2;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5694029 0.1565924 0.1426003 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= 93229 LenC2= 16613 LenP2D= 53015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.21D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1063.90421658427 -1064.06777575140 -0.163559167123 -1064.23620796079 -0.168432209391 -1060.90789646225 3.328311498537 -1064.00955281915 -3.101656356897 -1064.35356307940 -0.344010260256 -1064.36601366463 -0.012450585223 -1064.36690210962 -0.000888444997 -1064.36701868336 -0.000116573741 -1064.36702280469 -0.000004121327 -1064.36699136756 0.000031437130 -1064.36699246101 -0.000001093449 -1064.36699225657 0.000000204435 -1064.36699269564 -0.000000439062 -1064.36699273476 -0.000000039120 -1064.36699273799 -0.000000003235 -1064.36699273847 -0.000000000478 -1064.36699273844 0.000000000024 -1064.36699273852 -0.000000000076 -1064.36699274 19 1.059031400341e+03 -6.820127945615e+03 2.529353723281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519665. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.64D+02 1.37D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.68D+02 3.62D+00. 150 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.00D-01 5.07D-02. 150 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.02D-04 6.49D-04. 81 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 9.12D-09 5.70D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.02D-12 1.20D-07. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.00D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 686 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.766 -4.692 190.453 -13.832 -2.570 162.426 418.857 -7.751 315.430 -52.131 -3.360 319.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7283.500S 2018-01-20T11:05:56.000+01:00 -24.24939 -18.77919 -18.76386 -18.73520 -9.98206 -9.97118 -9.96842 -9.95160 -9.92900 -9.92864 -9.91978 -9.91775 -9.90897 -9.90720 -9.90492 -9.90282 -9.89989 -9.89904 -9.89883 -9.89875 -9.89623 -9.88094 -9.88052 -1.06557 -0.94670 -0.93129 -0.92676 -0.79818 -0.77987 -0.73182 -0.72339 -0.70151 -0.68039 -0.66535 -0.65162 -0.62506 -0.61252 -0.60231 -0.57979 -0.56511 -0.54200 -0.52591 -0.51534 -0.49833 -0.49074 -0.46862 -0.45853 -0.45147 -0.44350 -0.43487 -0.42798 -0.42302 -0.41357 -0.40641 -0.39669 -0.38247 -0.38075 -0.37493 -0.37171 -0.36100 -0.35782 -0.35733 -0.35089 -0.34649 -0.34201 -0.33436 -0.33327 -0.32778 -0.32149 -0.31972 -0.31709 -0.31193 -0.30664 -0.30361 -0.29816 -0.29303 -0.29223 -0.28361 -0.27807 -0.27190 -0.27168 -0.26110 -0.25147 -0.23224 -0.22414 -0.22070 -0.18251 -0.08163 -0.00223 0.02061 0.02976 0.04166 0.06977 0.07195 0.07800 0.08432 0.09286 0.09685 0.10179 0.10482 0.10784 0.11389 0.11565 0.12219 0.12790 0.12976 0.13386 0.13520 0.14042 0.14188 0.14323 0.15226 0.15452 0.15834 0.16282 0.16779 0.17383 0.17611 0.18031 0.18182 0.18968 0.19450 0.19706 0.19901 0.20118 0.20657 0.21226 0.21416 0.21528 0.22543 0.22858 0.23313 0.24098 0.24319 0.24485 0.25628 0.26252 0.27032 0.27478 0.28871 0.29190 0.30093 0.30467 0.30721 0.30981 0.31417 0.31919 0.32694 0.33810 0.34383 0.34963 0.35061 0.36320 0.37044 0.37523 0.38057 0.38642 0.39212 0.39780 0.40497 0.40810 0.42215 0.42643 0.42725 0.43691 0.44095 0.44394 0.45068 0.45770 0.46114 0.46837 0.48358 0.49027 0.50653 0.51379 0.51799 0.52378 0.52863 0.53752 0.54691 0.55444 0.55751 0.56865 0.57754 0.58731 0.59863 0.61816 0.61885 0.63163 0.64663 0.65962 0.66789 0.67974 0.70585 0.71352 0.72295 0.74143 0.76023 0.78410 0.79330 0.81319 0.82275 0.82744 0.84578 0.85112 0.86561 0.88287 0.89556 0.90186 0.91744 0.92005 0.93506 0.94662 0.95291 0.96193 0.96413 0.97529 0.98600 1.00739 1.01723 1.02608 1.03567 1.05119 1.05467 1.05808 1.06540 1.08814 1.10601 1.10909 1.11472 1.12143 1.13544 1.14333 1.14722 1.16383 1.17695 1.18788 1.21115 1.21608 1.21832 1.22819 1.25361 1.25857 1.26808 1.27001 1.30868 1.32274 1.33255 1.34358 1.35792 1.40349 1.42156 1.45002 1.46944 1.53939 1.60126 1.63354 1.71068 1.79990 1.82389 2.01126 22.37578 22.47067 22.53710 22.57481 22.59101 22.59974 22.60834 22.61852 22.63886 22.64910 22.67183 22.67699 22.68556 22.69354 22.71214 22.73000 22.74657 22.76122 22.79291 41.52530 41.55536 41.57206 53.00879 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 F O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233575 -0.455556 -0.454638 -0.237697 -0.149520 0.338700 -0.168952 -0.159101 0.240957 -0.174825 -0.220688 -0.208163 -0.554644 -0.471308 -0.448135 0.537059 -0.635867 -0.838534 -0.500762 -0.794891 -0.571487 -0.590302 0.178662 0.252503 0.259073 0.238829 0.227962 0.249549 0.245746 0.216934 0.232298 0.226734 0.214956 0.228533 0.204914 0.227174 0.233352 0.227842 0.247842 0.266062 0.217038 0.232395 0.212338 0.276058 0.218094 0.243888 0.232920 0.344131 0.253704 0.342399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O O C C C C C C C C C C C C C C C C C C C -0.233575 -0.111425 -0.112239 -0.237697 0.102984 0.338700 0.090121 0.079729 0.240957 0.053137 0.028861 0.037583 -0.105412 -0.029618 -0.014688 0.537059 -0.175341 -0.096788 -0.051330 -0.088401 -0.094679 -0.336598 0.178662 0.00000 -2.35185959e+00 1.41981895e-01 6.90851756e-01 2.65765528e+02 -4.69198804e+00 1.90452628e+02 -1.38324144e+01 -2.57023241e+00 1.62426063e+02 -12.9758 -1.9555 -0.0002 0.0003 0.0005 8.7444 33.4338 54.6623 77.4503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3467 54.6145 77.4295 112.6450 120.9122 132.2448 153.9051 169.7027 182.7008 186.4076 197.4422 216.4790 235.4399 238.7472 252.5676 256.2195 260.4782 269.7173 286.6995 294.0422 309.9846 316.2673 352.3696 363.2141 372.8254 396.1898 412.6923 427.3694 447.9063 470.2487 483.2697 501.0251 527.5150 540.9920 549.9851 580.2636 613.6530 619.5280 645.2863 667.5827 699.3734 742.5563 766.3636 776.1206 793.3001 835.4322 839.3623 858.4112 881.8147 895.4761 906.3078 916.3487 926.1170 943.8898 951.4462 952.4866 979.9982 986.8478 990.6125 1015.5786 1019.4927 1027.7427 1038.7480 1048.9211 1052.0261 1067.3413 1077.2422 1092.3547 1113.2627 1119.4231 1125.5114 1133.9269 1154.5083 1159.6325 1174.0276 1186.8934 1190.1815 1201.8208 1213.9660 1220.6377 1226.7122 1237.2132 1250.6618 1253.9055 1262.9813 1273.5974 1277.7949 1280.6528 1288.6890 1293.5442 1308.2792 1313.4564 1320.9889 1328.0039 1331.8563 1342.5771 1344.2013 1344.3355 1351.9258 1355.9765 1377.5307 1385.1699 1389.7693 1395.3238 1401.6658 1444.8667 1454.1514 1465.5786 1468.6782 1469.2883 1472.0304 1484.2719 1485.5155 1495.6022 1496.7712 1583.7154 1623.0422 2929.5966 2937.6965 2956.4682 2964.1804 2967.1674 2974.9250 2981.2690 2983.8077 2990.9309 2993.8747 2995.0306 2997.0660 3003.7772 3010.6194 3034.7325 3039.7024 3041.3271 3050.7182 3062.9089 3074.2543 3077.1759 3091.9188 3111.8197 3115.8999 3121.2427 3543.5177 3580.7317 6.1825 4.5225 4.5749 4.4242 3.3548 3.4777 3.1189 2.5266 4.3033 2.2617 2.0030 3.0071 3.2219 1.9419 1.6766 2.0833 1.3527 2.8532 3.0255 3.1456 1.1830 2.5316 3.0482 3.3339 3.6561 3.2008 3.4191 3.4537 3.6733 4.4487 4.3291 3.9075 2.5257 4.2596 2.6030 3.6815 3.7060 3.9998 3.5085 3.4024 3.0386 3.0541 3.0570 2.4914 2.2355 1.7966 2.0615 2.2920 1.5507 2.0677 2.4005 3.7735 2.0213 2.0860 2.6225 1.9825 2.4701 2.4413 2.9849 2.0746 2.0076 1.9143 2.8354 2.2788 2.1073 2.2340 2.4651 2.1503 1.9142 2.6419 2.0123 1.6254 1.7428 1.8852 1.5993 1.3790 1.7875 1.6374 1.2080 1.4956 1.4652 1.5847 1.3235 1.8645 1.4718 1.5890 1.2962 1.7627 1.3838 1.3992 1.4772 1.5417 1.4034 1.5618 1.2974 1.4554 1.7311 1.4898 1.4423 1.4050 1.4348 1.3089 1.2593 1.3807 1.2867 1.0777 1.0848 1.0648 1.0738 1.0877 1.0717 1.0798 1.0714 1.0665 1.0552 9.9854 7.8054 1.0807 1.0804 1.0664 1.0620 1.0667 1.0810 1.0644 1.0848 1.0694 1.0495 1.0616 1.0835 1.0396 1.0618 1.0950 1.0992 1.0985 1.1025 1.0958 1.1041 1.0979 1.0981 1.1000 1.0911 1.0981 1.0660 1.0664 0.0041 0.0079 0.0162 0.0331 0.0289 0.0358 0.0435 0.0429 0.0846 0.0463 0.0460 0.0830 0.1052 0.0652 0.0630 0.0806 0.0541 0.1223 0.1465 0.1602 0.0670 0.1492 0.2230 0.2591 0.2994 0.2960 0.3431 0.3717 0.4342 0.5796 0.5957 0.5779 0.4141 0.7345 0.4639 0.7303 0.8222 0.9045 0.8608 0.8934 0.8757 0.9922 1.0578 0.8842 0.8289 0.7388 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