Gaussian 09 GINC-KIMIK2030 CBGUSER 000099472 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:19,16,17,13,12,14,21,11,18,9,22,15,23,6,4,7,10,20,8,5,3,1,2/CRV:11.3,12.3,13.3,18.3,21.1,23.1/rA:51OO1O1CCCCCCCCCCCC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s2s10;s18;s15;s3s21s22;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7116.inp" -scrdir="/scratch/" chk=000099472.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099472 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 21 22 22 20 51 20 23 5 6 12 24 9 10 16 7 13 25 8 11 26 15 18 19 11 27 28 14 20 29 30 31 14 32 33 17 34 35 36 37 17 22 38 39 40 41 42 21 43 44 45 46 47 23 48 49 23 50 1.3555 0.9809 1.2221 1.2294 1.5436 1.5322 1.525 1.1033 1.5346 1.5447 1.5511 1.561 1.5338 1.0953 1.5776 1.5535 1.1026 1.5342 1.5566 1.5454 1.5393 1.0978 1.0956 1.543 1.4971 1.0991 1.0945 1.0956 1.5394 1.0947 1.0957 1.5232 1.0962 1.0977 1.0952 1.0963 1.5106 1.3436 1.0947 1.096 1.093 1.097 1.097 1.5206 1.0991 1.0965 1.0943 1.0951 1.0964 1.5053 1.0956 1.0945 1.4807 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 20 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 15 15 18 5 5 5 11 11 27 5 5 5 14 14 20 7 7 7 9 9 30 4 4 4 14 14 32 6 6 6 17 17 34 10 10 10 12 12 36 8 8 17 5 5 5 38 38 39 13 13 13 15 15 41 8 8 8 21 21 43 8 8 8 45 45 46 1 1 2 18 18 18 23 23 48 15 15 23 3 3 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 51 6 12 24 12 24 24 9 10 16 10 16 16 7 13 25 13 25 25 8 11 26 11 26 26 15 18 19 18 19 19 11 27 28 27 28 28 14 20 29 20 29 29 9 30 31 30 31 31 14 32 33 32 33 33 17 34 35 34 35 35 12 36 37 36 37 37 17 22 22 38 39 40 39 40 40 15 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 2 10 10 23 48 49 48 49 49 23 50 50 21 22 22 111.9337 112.9443 103.3877 108.3135 119.0927 106.5934 105.9642 107.7317 99.3318 113.898 114.7943 109.7652 111.0353 108.7973 111.4228 109.2373 110.0585 109.7981 107.5087 112.83 111.8869 105.7188 113.9207 106.302 105.3679 109.5037 108.2968 111.9655 109.9784 108.1883 108.8984 111.6495 110.1211 111.1553 108.5809 108.7111 106.4505 104.258 114.4259 110.7247 112.4104 107.7612 107.1245 113.559 110.2875 109.9414 108.9405 107.5318 106.2902 103.7685 112.1532 111.517 111.2069 110.5973 107.6313 111.1846 110.1755 110.1719 108.6704 109.6884 106.8409 106.3912 113.8551 109.8364 109.5017 110.3973 106.8814 116.6834 123.9918 119.3145 112.4069 110.8364 112.8365 107.0532 106.8581 106.4775 112.1098 109.5349 108.6164 108.9025 111.2904 106.2072 113.6457 109.4309 110.7221 107.9271 108.4173 106.4089 112.2935 111.6148 111.5263 107.4474 106.786 106.8609 124.2717 110.6758 125.0523 110.3834 109.1102 111.8625 108.5016 108.7775 108.1214 121.4037 121.8801 116.6271 121.8382 119.8808 118.1656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 51 51 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 8 8 8 26 26 26 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 27 27 27 28 28 28 5 5 5 20 20 20 29 29 29 5 5 14 14 29 29 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 22 22 22 8 8 17 17 8 8 8 43 43 43 44 44 44 18 18 48 48 49 49 15 15 50 50 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 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 2 10 9 10 16 9 10 16 9 10 16 7 13 25 7 13 25 7 13 25 14 32 33 14 32 33 14 32 33 11 27 28 11 27 28 11 27 28 14 20 29 14 20 29 14 20 29 38 39 40 38 39 40 38 39 40 8 11 26 8 11 26 8 11 26 17 34 35 17 34 35 17 34 35 15 18 19 15 18 19 15 18 19 9 30 31 9 30 31 9 30 31 17 22 17 22 17 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 7 30 31 7 30 31 7 30 31 12 36 37 12 36 37 12 36 37 1 2 1 2 1 2 10 36 37 10 36 37 10 36 37 15 41 42 15 41 42 15 41 42 13 41 42 13 41 42 23 50 23 50 23 48 49 23 48 49 23 48 49 3 22 3 22 3 22 3 21 3 21 -0.1118 179.7737 -62.3221 177.7621 59.6837 167.6245 47.7088 -70.3697 55.5027 -64.4131 177.5085 59.7217 -178.7621 -60.1282 -178.7255 -57.2093 61.4246 -59.1064 62.4098 -178.9563 -36.5712 -156.6963 82.5034 -162.8004 77.0745 -43.7258 77.2595 -42.8657 -163.666 56.7835 -63.9157 178.3635 166.3702 45.6709 -72.0498 -67.7465 171.5542 53.8334 -40.301 -163.4921 75.3361 -154.8767 81.9322 -39.2396 79.9011 -43.2901 -164.4619 63.2948 -176.9479 -57.6355 -175.8284 -56.0711 63.2413 -47.8314 71.9259 -168.7617 178.3473 -51.6196 62.5702 56.0021 -173.9649 -59.775 -62.1516 67.8814 -177.9288 -178.6606 60.7969 -56.8365 -57.8804 -178.4229 63.9437 61.676 -58.8664 -176.4998 -49.2892 -169.2152 70.7052 -178.2802 61.7937 -58.2858 66.1387 -53.7874 -173.8669 49.7608 -72.8349 170.2772 179.2269 56.6313 -60.2566 -64.6452 172.7591 55.8712 47.3197 -133.8584 166.2104 -14.9677 -74.9605 103.8615 164.444 43.7291 -73.2538 44.8157 -75.8992 167.1179 -73.5768 165.7083 48.7254 -52.3904 68.3409 -172.2088 68.37 -170.8986 -51.4483 -172.118 -51.3866 68.0637 -52.7992 70.5366 -174.6658 68.795 -167.8692 -53.0716 -175.7825 -52.4467 62.3509 18.8968 -101.8039 138.39 143.3899 22.6892 -97.1168 -98.8003 140.499 20.6929 -62.1052 117.7793 179.2167 -0.8988 61.0306 -119.0849 10.7399 134.2021 -108.3874 131.505 -105.0328 12.3778 -108.9634 14.4988 131.9093 55.0546 -65.9544 178.4493 176.4808 55.4719 -60.1244 -67.0506 171.9405 56.3442 -51.1554 70.2177 -173.0341 129.9648 -108.6621 8.0861 -4.3489 179.1994 174.4439 -2.0078 -55.108 -174.2525 66.1635 66.4485 -52.696 -172.2801 -178.6752 62.1804 -57.4037 -148.7039 35.2085 -29.1906 154.7219 88.2088 -87.8787 177.6962 -6.137 -5.6742 170.4926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 16739 LenP2D= 53411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.47D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00233 0.00241 0.00314 0.00438 0.00497 0.00539 0.00580 0.00626 0.00784 0.01179 0.01209 0.01408 0.01596 0.01960 0.02141 0.02264 0.02269 0.02680 0.02811 0.03201 0.03276 0.03451 0.03527 0.03835 0.03960 0.04053 0.04158 0.04254 0.04360 0.04428 0.04638 0.04680 0.04736 0.04789 0.04849 0.04934 0.04991 0.05048 0.05152 0.05241 0.05318 0.05369 0.05446 0.05460 0.05465 0.05548 0.05629 0.05768 0.05780 0.05998 0.06114 0.06916 0.07033 0.07144 0.07208 0.07552 0.07874 0.07994 0.08101 0.08140 0.08459 0.08590 0.08768 0.09423 0.09438 0.09987 0.10943 0.11478 0.11553 0.11719 0.12508 0.13565 0.13815 0.14627 0.15144 0.15681 0.15965 0.15985 0.15992 0.16004 0.16026 0.16085 0.16112 0.16367 0.18376 0.18787 0.19274 0.19935 0.21243 0.21499 0.22213 0.23360 0.24968 0.25260 0.25439 0.26103 0.26337 0.26731 0.26998 0.27184 0.27609 0.27852 0.27979 0.28462 0.28574 0.28853 0.29135 0.29281 0.29413 0.29652 0.30513 0.31395 0.32503 0.33143 0.33383 0.33487 0.33766 0.33801 0.33937 0.33947 0.34014 0.34047 0.34076 0.34092 0.34095 0.34116 0.34146 0.34166 0.34171 0.34188 0.34205 0.34212 0.34238 0.34263 0.34281 0.34306 0.34333 0.34432 0.34478 0.35384 0.36042 0.41540 0.51147 0.54934 0.86048 0.91620 RFO step: Lambda=-3.35684114D-07. 1 2 0.00080092 0.00000096 0.00000078 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 2.66220 1.88288 2.36534 2.39935 2.95218 2.91819 2.92555 2.10824 2.92009 2.98579 2.93316 2.95517 2.91916 2.09915 2.99610 2.94257 2.10830 2.91062 2.95056 2.95344 2.93340 2.09757 2.09111 2.95629 2.85724 2.09107 2.09088 2.08923 2.96196 2.08637 2.09136 2.92491 2.09080 2.09699 2.08541 2.08680 2.86722 2.59370 2.08518 2.08949 2.08364 2.10005 2.08877 2.91504 2.09611 2.08928 2.08666 2.08720 2.08730 2.88662 2.08703 2.09644 2.78984 2.07509 1.89839 1.97714 1.81758 1.84710 2.08731 1.85430 1.86499 1.88565 1.72889 1.97408 2.01290 1.93719 1.91733 1.89996 1.94366 1.90113 1.92149 1.91296 1.88439 1.97988 1.95986 1.83930 1.96964 1.84058 1.86100 1.89846 1.89473 1.95073 1.91718 1.88541 1.91721 1.93482 1.90404 1.93779 1.90724 1.91697 1.86130 1.82362 1.98672 1.86766 1.97752 1.93301 1.87309 1.97615 1.92004 1.91255 1.90464 1.89034 1.85605 1.81456 1.96162 1.93082 1.95220 1.93613 1.86983 1.94376 1.92397 1.90623 1.90895 1.91114 1.86821 1.85390 1.91992 1.92534 1.95033 1.94624 1.86891 2.04309 2.14242 2.09710 1.95634 1.92644 1.95237 1.87098 1.88108 1.87267 1.96559 1.88578 1.93330 1.89653 1.91975 1.85910 1.99156 1.89127 1.91219 1.89317 1.90570 1.86573 1.95583 1.93563 1.93252 1.88272 1.87430 1.87980 2.11303 1.94285 2.22706 1.94795 1.94620 1.93057 1.89710 1.87954 1.85903 2.16586 2.10029 2.01583 2.13197 2.12613 2.02408 -0.00400 3.11550 -1.06776 3.11228 1.08372 2.92004 0.81689 -1.21167 0.95700 -1.14614 3.10848 1.01127 3.13296 -1.07386 -3.11848 -0.99680 1.07957 -1.00923 1.11245 -3.09437 -0.61827 -2.73278 1.46115 -2.84744 1.32123 -0.76802 1.33184 -0.78267 -2.87192 0.99696 -1.10407 3.13280 2.91185 0.81082 -1.23549 -1.17675 3.00540 0.95908 -0.70289 -2.86902 1.34788 -2.70978 1.40727 -0.65902 1.36866 -0.79748 -2.86376 1.10804 -3.09091 -1.00714 -3.05240 -0.96817 1.11560 -0.80548 1.27875 -2.92066 3.12387 -0.90024 1.11899 0.98873 -3.03538 -1.01615 -1.08156 1.17751 -3.08644 -3.08695 1.07400 -0.97397 -0.97784 -3.10007 1.13515 1.10990 -1.01233 -3.06030 -0.88624 -2.97186 1.19398 -3.14035 1.05722 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-0.00001 -0.00001 -0.00002 0.00002 0.00009 -0.00003 0.00002 0.00001 -0.00004 -0.00009 0.00003 -0.00006 0.00001 0.00001 0.00003 -0.00005 -0.00009 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00013 -0.00031 0.00009 -0.00009 0.00009 0.00010 -0.00027 0.00008 0.00004 -0.00011 -0.00010 -0.00002 -0.00001 -0.00004 -0.00010 0.00027 -0.00011 0.00006 -0.00006 0.00008 0.00001 0.00002 0.00018 -0.00009 -0.00014 0.00001 -0.00008 0.00012 0.00004 -0.00008 0.00004 0.00000 -0.00012 0.00011 -0.00036 -0.00010 -0.00002 0.00021 0.00015 0.00014 0.00003 0.00006 -0.00008 -0.00005 0.00026 -0.00020 -0.00011 -0.00010 0.00007 -0.00007 0.00015 0.00008 0.00007 -0.00004 -0.00012 0.00007 0.00001 0.00001 -0.00019 0.00002 0.00000 0.00005 0.00009 0.00004 -0.00001 -0.00044 -0.00004 0.00018 0.00010 0.00020 0.00024 -0.00018 -0.00004 -0.00011 -0.00001 0.00012 -0.00005 0.00010 -0.00006 -0.00008 -0.00026 0.00027 -0.00006 0.00001 0.00013 -0.00009 -0.00014 0.00007 0.00012 -0.00004 0.00010 -0.00019 -0.00007 -0.00005 0.00005 0.00015 0.00013 -0.00015 0.00040 -0.00025 -0.00007 0.00024 -0.00018 0.00028 -0.00016 -0.00012 0.00015 -0.00020 0.00006 -0.00002 0.00006 -0.00006 0.00006 -0.00035 -0.00007 0.00002 -0.00027 -0.00032 -0.00023 -0.00052 -0.00014 -0.00005 -0.00034 -0.00025 -0.00019 -0.00016 0.00006 0.00012 0.00015 0.00000 0.00007 0.00009 0.00049 0.00038 0.00048 0.00021 0.00010 0.00020 0.00019 0.00008 0.00019 0.00049 0.00051 0.00042 0.00038 0.00040 0.00031 0.00063 0.00066 0.00056 -0.00010 -0.00010 0.00017 0.00005 0.00005 0.00032 -0.00002 -0.00002 0.00025 -0.00019 -0.00033 -0.00032 -0.00040 -0.00054 -0.00053 -0.00031 -0.00045 -0.00045 -0.00015 -0.00006 -0.00005 -0.00020 -0.00011 -0.00010 -0.00028 -0.00019 -0.00018 -0.00021 -0.00016 -0.00022 -0.00026 -0.00020 -0.00027 -0.00018 -0.00013 -0.00020 0.00072 0.00074 0.00063 0.00068 0.00070 0.00059 0.00059 0.00060 0.00050 0.00073 0.00098 0.00090 0.00091 0.00115 0.00108 0.00088 0.00113 0.00105 -0.00056 -0.00009 -0.00062 -0.00015 -0.00056 -0.00009 0.00024 0.00025 0.00017 0.00023 0.00024 0.00016 0.00031 0.00032 0.00024 0.00058 0.00047 0.00055 0.00058 0.00047 0.00055 0.00057 0.00046 0.00055 -0.00091 -0.00117 -0.00103 -0.00113 -0.00139 -0.00125 -0.00075 -0.00101 -0.00087 0.00044 0.00048 0.00054 0.00051 0.00055 0.00061 0.00040 0.00044 0.00050 -0.00299 -0.00343 -0.00304 -0.00347 -0.00319 -0.00363 -0.00053 -0.00097 -0.00053 -0.00050 -0.00094 -0.00050 -0.00043 -0.00088 -0.00043 0.00030 0.00061 0.00046 0.00024 0.00055 0.00040 0.00037 0.00067 0.00052 0.00002 -0.00040 -0.00027 -0.00043 -0.00086 -0.00073 0.00013 -0.00026 0.00062 0.00023 -0.00029 -0.00078 -0.00066 -0.00045 -0.00093 -0.00082 -0.00029 -0.00077 -0.00066 -0.00017 0.00027 0.00028 0.00072 0.00021 0.00064 0.00025 -0.00019 0.00062 0.00018 2.66161 1.88298 2.36583 2.39955 2.95239 2.91816 2.92553 2.10830 2.91995 2.98565 2.93343 2.95514 2.91920 2.09922 2.99607 2.94249 2.10834 2.91073 2.95048 2.95368 2.93331 2.09760 2.09112 2.95635 2.85727 2.09115 2.09091 2.08921 2.96195 2.08635 2.09138 2.92500 2.09077 2.09701 2.08542 2.08676 2.86713 2.59374 2.08513 2.08950 2.08365 2.10008 2.08872 2.91496 2.09612 2.08928 2.08664 2.08719 2.08726 2.88667 2.08700 2.09657 2.78953 2.07518 1.89830 1.97723 1.81769 1.84683 2.08739 1.85434 1.86489 1.88555 1.72886 1.97407 2.01286 1.93709 1.91760 1.89985 1.94372 1.90107 1.92157 1.91297 1.88441 1.98006 1.95977 1.83915 1.96964 1.84050 1.86112 1.89850 1.89466 1.95077 1.91719 1.88530 1.91732 1.93446 1.90393 1.93777 1.90746 1.91712 1.86144 1.82364 1.98679 1.86757 1.97748 1.93327 1.87289 1.97604 1.91994 1.91261 1.90457 1.89049 1.85613 1.81462 1.96158 1.93070 1.95227 1.93614 1.86983 1.94358 1.92400 1.90623 1.90900 1.91123 1.86825 1.85390 1.91948 1.92530 1.95051 1.94634 1.86911 2.04333 2.14223 2.09706 1.95622 1.92643 1.95249 1.87093 1.88118 1.87262 1.96551 1.88551 1.93356 1.89647 1.91976 1.85923 1.99146 1.89113 1.91226 1.89329 1.90566 1.86583 1.95564 1.93557 1.93247 1.88277 1.87445 1.87993 2.11288 1.94325 2.22681 1.94788 1.94644 1.93039 1.89738 1.87938 1.85891 2.16602 2.10008 2.01590 2.13195 2.12619 2.02402 -0.00394 3.11515 -1.06783 3.11230 1.08345 2.91972 0.81666 -1.21219 0.95686 -1.14619 3.10814 1.01102 3.13277 -1.07402 -3.11842 -0.99667 1.07972 -1.00923 1.11252 -3.09427 -0.61778 -2.73240 1.46163 -2.84724 1.32133 -0.76782 1.33203 -0.78258 -2.87173 0.99745 -1.10356 3.13321 2.91223 0.81123 -1.23519 -1.17612 3.00606 0.95965 -0.70299 -2.86912 1.34805 -2.70974 1.40731 -0.65870 1.36864 -0.79750 -2.86351 1.10785 -3.09124 -1.00747 -3.05280 -0.96870 1.11507 -0.80579 1.27830 -2.92111 3.12373 -0.90030 1.11894 0.98853 -3.03549 -1.01625 -1.08184 1.17732 -3.08662 -3.08716 1.07385 -0.97419 -0.97809 -3.10027 1.13488 1.10971 -1.01247 -3.06050 -0.88552 -2.97112 1.19461 -3.13967 1.05792 -1.05954 1.11846 -0.96714 -3.08460 0.89956 -1.23639 3.01206 -3.11908 1.02815 -1.00658 -1.10636 3.04087 1.00614 0.83504 -2.34260 2.90654 -0.27111 -1.28558 1.81996 2.85738 0.74648 -1.28329 0.78352 -1.32738 2.92603 -1.28792 2.88436 0.85459 -0.97069 1.13431 -3.06295 1.11723 -3.06095 -0.97503 -3.07497 -0.96997 1.11595 -0.95112 1.19337 -3.07607 1.14779 -2.99091 -0.97716 -3.09887 -0.95438 1.05937 0.34491 -1.76864 2.45671 2.51700 0.40346 -1.65439 -1.66046 2.50918 0.45134 -1.43630 1.68096 2.76625 -0.39968 0.62667 -2.53926 0.16141 2.25489 -1.93679 2.28224 -1.90746 0.18404 -1.91429 0.17920 2.27070 0.91957 -1.17495 3.07790 3.05045 0.95593 -1.07440 -1.19048 2.99819 0.96786 -0.87563 1.21256 -3.04160 2.30104 -1.89396 0.13507 -0.08763 3.10877 3.01684 -0.06995 -0.95089 -3.07687 1.14105 1.15881 -0.96717 -3.03244 -3.09700 1.06021 -1.00506 -2.61838 0.57123 -0.46432 2.72530 1.54306 -1.55051 3.12203 -0.06741 -0.07197 3.02177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000024 0.004950 0.000801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.023247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 21 21 21 22 22 20 51 20 23 5 6 12 24 9 10 16 7 13 25 8 11 26 15 18 19 11 27 28 14 20 29 30 31 14 32 33 17 34 35 36 37 17 22 38 39 40 41 42 21 43 44 45 46 47 23 48 49 23 50 1.4088 0.9964 1.2517 1.2697 1.5622 1.5442 1.5481 1.1156 1.5452 1.58 1.5522 1.5638 1.5448 1.1108 1.5855 1.5571 1.1157 1.5402 1.5614 1.5629 1.5523 1.11 1.1066 1.5644 1.512 1.1065 1.1064 1.1056 1.5674 1.1041 1.1067 1.5478 1.1064 1.1097 1.1035 1.1043 1.5173 1.3725 1.1034 1.1057 1.1026 1.1113 1.1053 1.5426 1.1092 1.1056 1.1042 1.1045 1.1045 1.5275 1.1044 1.1094 1.4763 1.0981 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 20 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 15 15 18 5 5 5 11 11 27 5 5 5 14 14 20 7 7 7 9 9 30 4 4 4 14 14 32 6 6 6 17 17 34 10 10 10 12 12 36 8 8 17 5 5 5 38 38 39 13 13 13 15 15 41 8 8 8 21 21 43 8 8 8 45 45 46 1 1 2 18 18 18 23 23 48 15 15 23 3 3 21 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 51 6 12 24 12 24 24 9 10 16 10 16 16 7 13 25 13 25 25 8 11 26 11 26 26 15 18 19 18 19 19 11 27 28 27 28 28 14 20 29 20 29 29 9 30 31 30 31 31 14 32 33 32 33 33 17 34 35 34 35 35 12 36 37 36 37 37 17 22 22 38 39 40 39 40 40 15 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 2 10 10 23 48 49 48 49 49 23 50 50 21 22 22 108.7695 113.2817 104.1399 105.8312 119.5942 106.2435 106.8562 108.0401 99.0579 113.1065 115.3304 110.9926 109.8548 108.8599 111.3637 108.9268 110.093 109.6046 107.9678 113.439 112.2917 105.384 112.852 105.4576 106.6277 108.7735 108.5601 111.7687 109.8464 108.0261 109.8483 110.8568 109.0934 111.027 109.277 109.8341 106.6449 104.4855 113.8309 107.0089 113.3038 110.7535 107.3201 113.2252 110.0104 109.5808 109.1277 108.3083 106.3437 103.9665 112.3925 110.6277 111.8529 110.9318 107.1332 111.3693 110.2355 109.2189 109.3749 109.5002 107.0406 106.2209 110.0036 110.3139 111.7456 111.5114 107.0806 117.0607 122.7514 120.1548 112.0898 110.3767 111.8625 107.1994 107.778 107.2963 112.6203 108.0471 110.7698 108.6632 109.9936 106.5186 114.1077 108.3617 109.5604 108.4706 109.1885 106.8985 112.0607 110.9036 110.7253 107.8721 107.3897 107.7045 121.0675 111.3171 127.6013 111.6095 111.5089 110.6136 108.6956 107.6898 106.5145 124.0948 120.3375 115.4986 122.1527 121.8181 115.9711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 51 51 6 6 6 12 12 12 24 24 24 5 5 5 12 12 12 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 10 10 10 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 11 11 11 26 26 26 6 6 6 8 8 8 26 26 26 7 7 18 18 19 19 7 7 7 15 15 15 19 19 19 7 7 7 15 15 15 18 18 18 5 5 5 27 27 27 28 28 28 5 5 5 20 20 20 29 29 29 5 5 14 14 29 29 4 4 4 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 8 8 8 22 22 22 8 8 17 17 8 8 8 43 43 43 44 44 44 18 18 48 48 49 49 15 15 50 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 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 2 10 9 10 16 9 10 16 9 10 16 7 13 25 7 13 25 7 13 25 14 32 33 14 32 33 14 32 33 11 27 28 11 27 28 11 27 28 14 20 29 14 20 29 14 20 29 38 39 40 38 39 40 38 39 40 8 11 26 8 11 26 8 11 26 17 34 35 17 34 35 17 34 35 15 18 19 15 18 19 15 18 19 9 30 31 9 30 31 9 30 31 17 22 17 22 17 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 7 30 31 7 30 31 7 30 31 12 36 37 12 36 37 12 36 37 1 2 1 2 1 2 10 36 37 10 36 37 10 36 37 15 41 42 15 41 42 15 41 42 13 41 42 13 41 42 23 50 23 50 23 48 49 23 48 49 23 48 49 3 22 3 22 3 22 3 21 3 -0.229 178.5048 -61.1781 178.3204 62.0925 167.3058 46.8043 -69.4236 54.8323 -65.6692 178.1029 57.9417 179.5051 -61.5279 -178.6757 -57.1123 61.8547 -57.8245 63.7389 -177.2941 -35.4244 -156.5769 83.7178 -163.1465 75.701 -44.0043 76.3089 -44.8436 -164.5489 57.1216 -63.2587 179.496 166.837 46.4567 -70.7886 -67.4229 172.1968 54.9515 -40.2724 -164.3828 77.2279 -155.2592 80.6304 -37.759 78.4182 -45.6922 -164.0815 63.4861 -177.0963 -57.7051 -174.8896 -55.472 63.9192 -46.1505 73.2671 -167.3417 178.9846 -51.5801 64.1134 56.6501 -173.9146 -58.2211 -61.9687 67.4665 -176.84 -176.8693 61.5357 -55.8042 -56.026 -177.6209 65.0392 63.5925 -58.0025 -175.3423 -50.778 -170.2751 68.4099 -179.9287 60.5743 -60.7407 64.0493 -55.4477 -176.7627 51.499 -70.8961 172.5268 -178.7623 58.8426 -57.7344 -63.4403 174.1646 57.5876 47.8764 -134.2163 166.5683 -15.5244 -73.626 104.2813 163.7024 42.7558 -73.5369 44.8791 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:19,16,17,13,12,14,21,11,18,9,22,15,23,6,4,7,10,20,8,5,3,1,2/CRV:11.3,12.3,13.3,18.3,21.1,23.1/rA:51OO1O1CCCCCCCCCCCC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s2s10;s18;s15;s3s21s22;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6961169 0.1306172 0.1191290 -9.92564 -9.92287 -9.91481 -9.91207 -9.90542 -9.90026 -9.89956 -9.89655 -9.89641 -9.89434 -9.89370 -9.89300 -9.89132 -9.89053 -9.88759 -9.88669 -9.88636 -9.88533 -1.03954 -0.95352 -0.95160 -0.80598 -0.78893 -0.74009 -0.72936 -0.70370 -0.69149 -0.67506 -0.66100 -0.64344 -0.62322 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0.31659 -0.06537 0.17777 0.06253 0.09810 0.34449 -0.07880 -0.57381 -0.06637 0.81152 -0.60549 0.28970 1.47245 -0.69672 0.31881 -0.38808 -0.05792 -0.06581 0.50444 1.33651 0.80958 -0.21819 0.08498 0.29261 0.42478 -1.14119 0.67136 -0.31928 -0.22476 0.20692 0.06282 -0.07931 0.97687 0.02535 0.39898 -0.47991 0.07243 0.36360 -0.45635 -0.69554 -0.33809 0.55156 0.18483 -0.04747 -0.29840 -0.19863 0.36122 -0.23466 -0.02402 0.66361 -0.28863 1.36670 -0.49811 -0.03910 0.10631 -0.63425 -0.63261 -0.80539 0.81987 0.61025 -1.74199 1.61924 0.39494 0.85745 0.16247 2.16810 1.83849 -1.45940 -0.80914 0.15809 0.13374 0.25304 0.05271 -0.11949 -0.19980 0.09199 -0.37923 0.14361 -0.29366 0.09470 0.18892 0.10111 -0.02639 -0.29964 -0.19746 0.29730 -0.99252 0.47669 0.52897 0.48603 0.05722 -0.49774 -1.28111 -0.99354 0.36345 -0.70321 -0.47185 0.12551 0.48205 -0.28585 0.11173 -0.00207 0.27830 -1.04520 0.01740 1.30753 -0.30625 0.35221 -0.13278 0.20493 -0.57281 0.34802 1.28445 -0.01081 -0.44156 0.56260 1.06646 0.17405 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0.00891 -0.00824 -0.00563 -0.00631 0.00917 -0.00033 0.00140 -0.00441 -0.01470 0.17913 0.03958 -0.03587 0.00628 -0.02400 -0.01122 -0.00672 -0.00422 0.00044 0.02587 0.00039 0.01151 -0.01872 -0.00680 0.05325 -0.02306 -0.01317 -0.00005 -0.01259 -0.01226 -0.05159 -0.02543 -0.00893 0.04258 0.03091 -0.01634 -0.00467 0.00091 0.01533 -0.01827 0.01561 -0.02228 0.00193 0.00781 -0.02398 -0.00349 0.01219 0.01823 -0.00624 -0.01549 -0.04383 0.02325 0.00938 -0.02242 0.01327 0.01339 0.01319 0.00404 -0.01002 -0.00702 -0.00807 -0.03771 0.01111 -0.00748 0.01549 -0.02049 0.00654 -0.04108 -0.00476 -0.00148 0.00900 0.02146 -0.00262 0.04001 0.04196 0.00874 0.03982 0.01354 -0.03738 0.02399 -0.03016 0.00698 -0.03992 -0.03750 -0.02240 0.05159 0.05664 0.06134 -0.01184 0.01611 -0.01122 -0.01440 -0.02604 0.05788 -0.03735 0.02035 -0.08787 -0.07019 -0.07701 0.10418 -0.00351 -0.03750 0.02226 -0.10765 -0.03359 -0.12272 -0.01664 -0.02767 -0.10326 0.04045 0.13393 0.18068 0.00823 0.09996 0.01017 0.02298 -0.02536 -0.08515 -0.11177 -0.04630 0.07169 0.12932 -0.11876 -0.10928 0.25378 0.35644 -0.02581 -0.26324 0.30381 0.46054 -0.03923 0.20239 -0.13863 0.14910 -0.11013 0.00953 0.44061 0.19441 0.00291 0.09353 0.07994 -0.09416 0.00063 -0.15423 -0.06716 -0.19582 0.27575 0.16086 0.34269 -0.13686 0.15747 -0.30834 0.08996 0.09061 -0.04002 -0.16656 0.13545 0.00092 0.09777 0.03814 -0.09884 0.05948 0.13800 -0.09171 0.24437 -0.20898 0.04679 0.23972 0.20591 0.02447 0.09155 0.12032 0.20770 0.09241 0.02233 0.04951 0.15514 0.03709 -0.10405 0.21569 0.01704 -0.36997 -0.00749 -0.54462 -0.00611 -0.00804 -0.00448 0.00287 -0.00103 -0.00210 -0.00052 0.00314 0.00159 0.00061 -0.00105 0.00040 -0.00027 -0.00181 -0.00192 0.00054 0.00367 -0.00706 0.00333 0.00185 -0.03016 0.01195 0.00002 0.00031 -0.00009 -0.00001 -0.00098 0.00006 0.00007 0.00004 -0.00004 0.00154 0.00007 0.00011 0.00029 0.00007 0.00013 0.00017 0.00003 0.00004 0.00000 0.00013 0.00040 0.00004 0.00020 0.00009 0.00593 0.00808 0.00006 -0.00756 0.00580 0.00760 -0.00270 -0.00793 0.01402 -0.02336 0.01150 0.02714 0.00966 -0.00275 -0.08073 0.00828 -0.01867 -0.00223 0.03546 -0.05369 0.00819 -0.01724 -0.02478 -0.01101 0.00715 -0.01189 0.01334 0.00706 -0.03976 0.00050 0.00466 0.01874 0.00392 0.00227 0.00793 -0.02374 -0.00586 0.00602 0.00148 -0.00631 0.03626 -0.03738 -0.01839 -0.04428 0.01027 0.00761 -0.04571 -0.03057 0.04716 0.04583 -0.01129 0.01514 0.01534 -0.00157 -0.00010 0.00043 -0.01130 0.01190 -0.00376 -0.00257 -0.02679 0.02477 -0.00085 0.00441 -0.02844 -0.10142 1.31963 0.22237 -0.23299 0.05176 -0.15741 -0.08147 -0.11060 -0.16097 0.00904 0.26016 -0.05877 0.08843 -0.12790 0.00678 0.40503 -0.01165 -0.18562 -0.02730 -0.15274 -0.08521 -0.34921 -0.25765 -0.09826 0.50111 0.23480 -0.15429 -0.03932 0.03848 0.00331 -0.14148 0.12945 -0.17185 -0.07400 0.11242 -0.27386 -0.09304 -0.20052 0.07811 -0.08336 -0.12207 -0.31551 0.11422 0.08627 -0.11276 0.06510 -0.04712 0.02762 0.01367 -0.12664 -0.22678 -0.07925 -0.26243 0.13156 0.01507 -0.06079 -0.16657 0.09636 -0.30955 0.06221 0.03621 -0.07339 0.02301 -0.14023 -0.25288 -0.00871 -0.17332 -0.12673 -0.12594 -0.02965 0.07162 -0.37222 0.38990 -0.26697 -0.10170 -0.14991 0.08569 0.27091 0.20595 0.00103 0.09207 -0.18357 -0.30191 -0.12275 0.13175 -0.11543 0.23716 -0.21711 0.23345 0.01365 0.04800 -0.03274 -0.17382 -0.09549 -0.22357 -0.12266 -0.26027 0.06391 -0.13582 0.00885 0.11842 0.00082 -0.04460 -0.08167 0.12580 0.10201 -0.01823 0.06151 0.00699 0.12606 0.36636 -0.42016 -0.31472 0.14070 0.29656 -0.57278 -0.84643 0.08611 0.47330 -0.69000 -1.20745 0.09406 -0.50347 0.34386 -0.26869 0.19638 0.03306 -0.76333 -0.29820 -0.04639 -0.19927 -0.24949 -0.04718 -0.15458 0.05005 -0.15641 -0.31831 0.17885 -0.39598 0.11058 0.18281 0.19105 -0.16119 -0.17182 0.01517 0.06948 0.00304 0.22524 0.46363 0.02353 0.03200 -0.04633 0.19973 -0.04057 0.04381 -0.15317 0.05324 -0.33552 0.12268 0.38693 0.17231 0.09467 0.01017 0.16035 -0.03448 -0.02539 -0.04740 0.04357 0.16640 -0.21477 -0.16810 0.03486 0.17580 -0.01277 0.45110 -0.00925 0.01852 0.03847 -0.02927 0.00412 0.01181 -0.01261 -0.01332 0.00880 -0.03399 -0.03649 -0.02673 0.00232 -0.01522 -0.01336 -0.02021 0.03193 -0.01661 -0.00255 0.00491 0.00393 -0.00339 0.00037 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 51 H 1S 2S 1 3.2837 -1.0499 -1.2974 3.6834 -191.2355 -128.5739 -136.8958 -7.8640 13.6180 1.3677 -39.0005 23.6612 15.3392 -7.8640 13.6180 1.3677 190.0558 -8.6363 15.4787 11.6047 -62.8738 -41.6102 11.3046 1.9915 2.1573 4.0207 -12064.6011 -1610.6629 -674.3295 -460.7413 543.5968 -125.4859 -0.3111 6.0701 -11.0948 -1560.2439 -1704.2044 -389.5594 26.6765 -25.8963 8.2651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:19,16,17,13,12,14,21,11,18,9,22,15,23,6,4,7,10,20,8,5,3,1,2/CRV:11.3,12.3,13.3,18.3,21.1,23.1/rA:51OO1O1CCCCCCCCCCCC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s2s10;s18;s15;s3s21s22;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6722936 0.1272159 0.1165242 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= 272 274 274 274 274 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 18915 NPrTT= 94962 LenC2= 16673 LenP2D= 53063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 273 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.71603996695 -1002.91210172242 -0.196061755472 -1003.10217823561 -0.190076513192 -1001.61236672411 1.489811511502 -1003.10347351626 -1.491106792148 -1003.27458496116 -0.171111444901 -1003.27520550165 -0.000620540489 -1003.27548826568 -0.000282764035 -1003.27557313160 -0.000084865917 -1003.27558372651 -0.000010594913 -1003.27590688362 -0.000323157108 -1003.27590731263 -0.000000429013 -1003.27590771478 -0.000000402145 -1003.27590813150 -0.000000416720 -1003.27590820855 -0.000000077048 -1003.27590821113 -0.000000002581 -1003.27590821155 -0.000000000428 -1003.27590821160 -0.000000000040 -1003.27590821150 0.000000000095 -1003.27590821 19 9.994512962381e+02 -6.498640703531e+03 2.414989735784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29188924e+00 -4.13048483e-01 -5.10422763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008444148 -0.030857403 0.007938567 0.041492169 0.010772658 -0.020367702 -0.055110025 0.001903159 0.024144012 -0.007087903 0.002632196 -0.009019080 -0.007695822 -0.012423084 0.002984795 -0.002574021 -0.001913507 0.009158101 0.003005218 0.001210125 -0.005805049 0.000271902 -0.006658018 0.005801576 -0.003367421 -0.002760297 -0.001939769 0.006624089 0.007054345 -0.003566796 -0.003315533 0.003562160 -0.000713283 -0.003391334 0.008090395 0.001005901 0.006243180 -0.000499703 -0.003670844 0.005213608 0.011086989 0.002848510 0.023530482 0.007455213 -0.007312568 0.001559559 0.003671390 0.002685473 -0.004356463 0.000306841 0.002550113 0.005317289 0.001020684 -0.003054523 0.000214176 0.000747745 -0.004448767 -0.026736029 0.015683804 0.012393322 0.004417926 -0.002662201 0.005882430 -0.013560492 -0.017655717 0.004445028 0.029881132 0.011380874 -0.016508025 -0.000519085 -0.004665543 0.006890509 0.001285618 -0.000412378 -0.009340321 -0.002409640 0.002576604 0.007478424 0.001175843 0.001805803 0.007899953 0.004406424 -0.004678956 -0.000982862 -0.005294161 -0.005809925 0.004180775 -0.000370812 -0.001194355 -0.007887703 -0.004516351 -0.004993908 0.002306162 -0.002595022 0.005996954 0.001377568 -0.001848079 0.002073524 -0.006432075 0.004474899 0.005397018 -0.001410398 -0.000221074 -0.000570304 0.007470603 0.006738275 -0.004315121 -0.001292427 0.003646358 0.002725941 0.003737906 0.003602585 0.005623608 -0.001464719 0.003598885 -0.005604039 0.000745273 -0.006247989 -0.000250924 -0.001415269 0.002498394 0.000407093 -0.008666848 -0.006898727 0.002463367 0.000910908 0.002604929 0.001748373 0.006000653 0.005070790 -0.003881833 -0.002766452 0.004003717 0.004735809 -0.003131186 0.003005264 -0.005699048 0.000005778 -0.005589053 0.000744597 -0.001101162 -0.006286601 -0.003980543 0.000453269 -0.002201463 -0.001636093 -0.007616791 -0.004038399 0.006091327 0.002323002 0.010792928 -0.005845696 -0.003703995 0.055110025 0.009358547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.29264397489 -1003.29266348254 -0.000019507652 -1003.29265833520 0.000005147342 -1003.29266425908 -0.000005923881 -1003.29266448532 -0.000000226240 -1003.29266449109 -0.000000005769 -1003.29266449242 -0.000000001332 -1003.29266449260 -0.000000000182 -1003.29266449263 -0.000000000031 -1003.29266449 9 9.981492468368e+02 -6.448030302574e+03 2.390374420368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812839 -18.769309 -18.738539 -10.037618 -9.974386 -9.932210 -9.931253 -9.923625 -9.922317 -9.912233 -9.909615 -9.908438 -9.905631 -9.903485 -9.903246 -9.902005 -9.900077 -9.899685 -9.898506 -9.897486 -9.897433 -9.896764 -9.887793 -1.017658 -0.937207 -0.930274 -0.802088 -0.784615 -0.737088 -0.727158 -0.700826 -0.689588 -0.670083 -0.660350 -0.641730 -0.622514 -0.608336 -0.578170 -0.577170 -0.556401 -0.540540 -0.520114 -0.501929 -0.496668 -0.483443 -0.456175 -0.449704 -0.439900 -0.431854 -0.423651 -0.421137 -0.415543 -0.409013 -0.397937 -0.394399 -0.385713 -0.376466 -0.371889 -0.370707 -0.366675 -0.361799 -0.354228 -0.351251 -0.347110 -0.343864 -0.338403 -0.337653 -0.331628 -0.321801 -0.318651 -0.312056 -0.310842 -0.308342 -0.297982 -0.295550 -0.291423 -0.286585 -0.281321 -0.278070 -0.277413 -0.273771 -0.259258 -0.250069 -0.234323 -0.227007 -0.185787 -0.085338 -0.056904 0.017451 0.033317 0.060493 0.063998 0.072119 0.075448 0.082640 0.089069 0.093758 0.098159 0.101792 0.106787 0.111365 0.115867 0.119669 0.120678 0.127196 0.129369 0.130886 0.132000 0.134780 0.138758 0.144622 0.149586 0.153955 0.157924 0.161865 0.167060 0.169710 0.174681 0.179090 0.180074 0.186878 0.187880 0.196662 0.199422 0.202604 0.207254 0.211073 0.215145 0.217910 0.220894 0.226312 0.233227 0.237462 0.243566 0.245922 0.248274 0.251221 0.264036 0.269741 0.273425 0.282107 0.289117 0.297099 0.298190 0.303276 0.307432 0.313328 0.322154 0.332517 0.336538 0.340606 0.342664 0.348673 0.355633 0.360016 0.370585 0.376636 0.377181 0.385847 0.390679 0.396643 0.400305 0.406362 0.419051 0.422095 0.429553 0.435766 0.441756 0.450087 0.452949 0.458557 0.464708 0.468889 0.479209 0.484668 0.492499 0.495783 0.507897 0.516787 0.524427 0.528970 0.537925 0.546241 0.550625 0.564349 0.570175 0.571012 0.583087 0.593745 0.597989 0.609833 0.618172 0.632397 0.641348 0.658335 0.661259 0.673258 0.693388 0.711240 0.738088 0.741188 0.767318 0.783078 0.792262 0.809944 0.821483 0.829526 0.836018 0.846979 0.853070 0.876100 0.880106 0.882702 0.892055 0.927366 0.940545 0.945832 0.951263 0.956251 0.970008 0.976176 0.994233 1.007585 1.010478 1.017090 1.020230 1.036712 1.051298 1.075004 1.084863 1.091419 1.107194 1.115512 1.123546 1.124647 1.136662 1.140853 1.163332 1.170632 1.178469 1.186469 1.197168 1.217511 1.226636 1.255711 1.266071 1.279264 1.298306 1.314476 1.322472 1.336725 1.347055 1.368935 1.401420 1.438048 1.450223 1.480907 1.543333 1.623945 1.638324 1.660423 1.710092 1.747476 22.371396 22.433126 22.508278 22.543050 22.594631 22.597918 22.601421 22.623672 22.631644 22.641915 22.660544 22.673520 22.677114 22.686960 22.703791 22.716012 22.733747 22.746915 22.762485 22.788305 41.464465 41.548500 41.568882 29.115968 29.116868 29.117295 15.956314 15.956568 15.954937 15.958313 15.958763 15.955676 15.957933 15.955917 15.956814 15.956337 15.956890 15.956885 15.952738 15.955251 15.957671 15.956690 15.955745 15.957275 15.956637 15.955481 2.507472 2.857883 2.621016 1.288833 1.353048 1.399583 1.365898 1.427312 1.503112 1.512490 1.460235 1.512193 1.358796 1.453369 1.570143 1.501648 1.351381 1.461600 1.468765 1.490322 1.266924 1.356084 1.243226 1.154428 1.082716 1.063196 1.108367 1.265102 2.036695 1.156399 1.236048 1.185672 1.295887 1.279013 1.303730 1.253295 1.287203 1.177368 1.346512 1.276618 1.471349 1.489130 1.276850 1.473776 1.396844 1.271359 1.418232 1.470116 1.466117 1.258248 1.306555 1.247171 1.351083 1.397983 1.579723 2.156711 1.194295 1.280480 1.572394 1.505897 2.317755 1.526505 2.327501 1.814410 2.291371 1.641433 1.524711 1.104428 1.097325 1.179081 1.129033 1.128671 1.138626 1.158106 1.086911 1.185483 1.168242 1.124870 1.264174 1.326638 1.408714 1.239842 1.242222 1.271326 1.241745 1.430938 1.254411 1.276681 1.360142 1.252698 1.408446 1.361137 1.214228 1.370270 1.350468 1.492164 1.398066 1.448507 1.167608 1.442985 1.366970 1.296213 1.298120 1.399092 1.417799 1.429562 1.500826 1.400522 1.495076 1.521144 1.491821 1.505749 1.456487 1.688217 1.643239 1.758405 1.568453 1.433996 1.540393 1.583540 1.639323 1.550894 1.530536 1.732918 1.665072 1.695797 2.125873 1.739373 1.843079 1.921947 1.996197 1.824820 1.972580 2.246548 1.970795 2.113126 2.346070 2.096112 2.007274 2.144562 2.276652 2.081859 1.903866 2.052920 2.560104 2.125041 2.158143 2.207240 2.047320 2.278484 2.017064 2.026005 2.436457 2.246855 2.337965 2.422587 2.080911 2.355679 2.163991 2.116606 2.122514 2.420339 2.200656 1.952985 2.044118 2.318625 2.264483 2.082402 2.091652 2.172767 1.944503 2.199505 2.044962 2.188477 2.315799 2.149938 2.216862 2.281636 2.473525 2.346759 2.499443 2.540985 2.507008 2.444191 2.559267 2.550200 2.567324 2.804880 2.730441 2.642821 2.554822 2.896362 2.924666 2.889283 3.030033 3.031766 2.905310 2.839709 3.015041 2.898278 3.033417 2.898333 2.949170 2.990517 2.888698 2.879365 3.027359 2.814490 2.791567 2.752843 2.842122 2.770636 2.657487 2.685507 2.769769 2.756643 2.749254 2.802646 2.870812 2.790686 2.632376 2.781370 2.811642 2.750462 2.777119 2.879751 2.829498 2.852008 2.967658 2.986816 2.855587 2.868881 3.197531 3.182580 3.113193 3.738282 3.357219 4.436258 5.092615 5.155410 57.416230 57.409017 57.411732 57.407973 57.408089 57.411820 57.409619 57.402659 57.396247 57.405495 57.403324 57.381267 57.395648 57.393577 57.373985 57.392048 57.394539 57.396653 57.393821 57.406349 105.853095 105.840336 105.842948 9.981492468368D+02 PT6956.500S 2017-06-28T07:15:06.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|51 H 1S|2S 1.13229 0.85940 0.95090 0.87353 1.18529 1.03774 1.25634 0.39168 0.22602 0.48976 1.13247 0.85920 0.97417 0.83901 1.10938 1.26517 1.02680 0.25133 0.41518 0.33806 1.13247 0.85921 0.97349 0.84747 1.06900 1.35261 0.97245 0.23066 0.44630 0.32646 1.17429 0.81388 0.71818 0.60537 0.87823 0.86202 0.89794 0.03263 0.04358 0.10708 1.17434 0.81386 0.72256 0.51390 0.84566 0.88452 0.85398 -0.04363 -0.01878 -0.17761 1.17427 0.81389 0.71751 0.60615 0.87248 0.86292 0.90376 0.04592 0.03473 0.12285 1.17435 0.81393 0.71786 0.62056 0.84723 0.86428 0.89656 -0.00977 0.05062 0.13309 1.17433 0.81373 0.71498 0.62418 0.86809 0.85852 0.85825 0.01133 -0.08006 -0.09220 1.17425 0.81406 0.72096 0.65574 0.87188 0.90157 0.90575 0.09421 0.17944 0.22948 1.17424 0.81390 0.72353 0.60940 0.86975 0.88071 0.91570 0.05396 0.04572 0.18519 1.17423 0.81408 0.71784 0.66067 0.87132 0.88953 0.91978 0.09641 0.18077 0.22616 1.17423 0.81414 0.72055 0.62930 0.86047 0.90408 0.92235 0.07915 0.17890 0.30771 1.17424 0.81412 0.72208 0.64296 0.87063 0.90228 0.91080 0.06606 0.17942 0.21912 1.17424 0.81417 0.71974 0.62500 0.89868 0.84832 0.93333 0.13651 0.09858 0.23659 1.17448 0.81374 0.76072 0.38072 0.92019 0.90150 0.72643 -0.13588 -0.22926 0.12791 1.17418 0.81420 0.71981 0.74629 0.93012 0.93012 0.87368 0.24846 0.26195 0.16032 1.17419 0.81409 0.72011 0.68899 0.89700 0.89154 0.91714 0.16765 0.15585 0.23134 1.17425 0.81413 0.72095 0.64718 0.86819 0.89795 0.91271 0.06371 0.19374 0.22375 1.17420 0.81418 0.72212 0.72748 0.93155 0.92847 0.86724 0.26237 0.25425 0.15265 1.17457 0.81375 0.80960 0.21448 0.90679 0.81525 0.74838 0.16057 0.09074 0.17805 1.17418 0.81409 0.72443 0.64145 0.88787 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H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|51 H 1S|2S 1.13239 0.85934 0.95463 0.89491 1.16367 1.04806 1.22761 0.39251 0.27930 0.46791 1.13254 0.85915 0.97628 0.85483 1.09473 1.24528 1.03596 0.29420 0.43592 0.30488 1.13255 0.85914 0.97665 0.86723 1.04469 1.34663 0.96917 0.24559 0.45575 0.33865 1.17434 0.81390 0.71739 0.61595 0.86877 0.85127 0.89252 0.03175 0.03493 0.09758 1.17441 0.81385 0.72255 0.53157 0.82674 0.87596 0.85236 -0.03231 -0.01386 -0.12661 1.17430 0.81391 0.71603 0.62324 0.86519 0.85940 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1.17424 0.81420 0.72083 0.73613 0.92697 0.92349 0.85732 0.25708 0.24955 0.15088 1.17470 0.81374 0.80891 0.28390 0.86398 0.78955 0.76083 0.15914 0.10763 0.13940 1.17424 0.81411 0.72202 0.66692 0.87497 0.89000 0.92199 0.10266 0.16809 0.22832 1.17438 0.81392 0.74527 0.62964 0.90535 0.91795 0.80095 0.13974 0.21275 0.24683 1.17464 0.81389 0.79259 0.35065 0.83670 0.92567 0.69586 0.04761 0.03585 0.14861 0.51584 0.27140 0.51782 0.25256 0.51383 0.28495 0.51364 0.28507 0.51387 0.25568 0.51260 0.21700 0.51716 0.26323 0.51732 0.25611 0.51661 0.26930 0.51582 0.24832 0.51610 0.25669 0.51341 0.26888 0.51126 0.22980 0.51562 0.26903 0.51209 0.24188 0.51130 0.26113 0.51457 0.25915 0.50961 0.26801 0.51385 0.25039 0.51348 0.26817 0.51571 0.26886 0.51300 0.26626 0.51195 0.26016 0.51158 0.25356 0.50866 0.24607 0.50804 0.26046 0.51121 0.23339 0.47375 0.15117 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420312 -0.233752 -0.236041 -0.098402 0.375333 -0.155123 -0.099248 0.231780 -0.525800 -0.221925 -0.528706 -0.563297 -0.482655 -0.478915 0.541405 -0.829288 -0.641212 -0.492822 -0.810675 0.098220 -0.563328 -0.586766 0.177912 0.212758 0.229622 0.201220 0.201295 0.230454 0.270400 0.219603 0.226570 0.214095 0.235867 0.227212 0.217714 0.258933 0.215346 0.246024 0.227568 0.226273 0.222378 0.235763 0.218358 0.215425 0.220737 0.227892 0.234859 0.245273 0.231504 0.255392 0.375081 0.00000 1.34585931e+00 -1.18293880e-01 -4.36339940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4208 -0.3007 -1.1091 3.6087 -192.5980 -128.9145 -139.6012 -5.2067 16.8434 1.5011 -38.8935 24.7901 14.1034 -5.2067 16.8434 1.5011 240.4726 -3.0658 12.5251 10.8164 -39.1341 -27.1474 3.2044 6.2540 2.4524 0.9721 -12225.1882 -1638.5154 -722.2165 -386.5306 716.3332 -103.6895 11.0754 8.1031 6.2596 -1608.9055 -1811.3966 -404.0978 22.1874 -15.1055 22.2704 0 -1003.2926645 8.895E-9 6.07E-5 -28.9163286,18.4308274,10.4855012,-3.871082,12.5226312,1.1160261 C01 [X(C20H28O3)] 1.3458593 -0.1182939 -0.4363399 @ 0.000001185 0.000121429 -0.000037013 0.000220945 0.000075972 -0.000211955 -0.000146651 -0.000013730 0.000046922 -0.000037256 0.000068544 -0.000044372 0.000029348 -0.000043779 0.000082946 -0.000021430 -0.000014641 0.000020640 0.000017935 -0.000021979 -0.000015309 -0.000031975 -0.000062438 0.000079084 -0.000024723 -0.000017840 -0.000015726 0.000025013 0.000047748 -0.000060434 0.000033524 0.000025483 0.000019399 0.000027757 -0.000021411 0.000047070 0.000025377 0.000031126 0.000004074 -0.000048306 0.000075836 -0.000003915 0.000055436 0.000081012 -0.000059596 -0.000008235 0.000009837 -0.000087142 -0.000085320 0.000004882 0.000039179 -0.000011797 -0.000003594 -0.000004629 -0.000015100 -0.000015319 -0.000111298 -0.000274856 -0.000160255 0.000313759 0.000034349 -0.000015119 0.000096339 -0.000102610 -0.000152294 0.000004845 0.000245322 0.000070422 -0.000041348 0.000012502 -0.000001215 0.000007630 0.000006348 -0.000006119 -0.000010884 -0.000002230 0.000012884 0.000002437 0.000018371 0.000026289 0.000007619 0.000013567 0.000022931 0.000007323 0.000001602 -0.000022413 0.000012085 0.000008542 0.000015010 -0.000007203 0.000007086 0.000004230 -0.000012583 -0.000014399 -0.000001735 -0.000013497 -0.000016796 0.000007397 -0.000004026 -0.000015346 -0.000015416 -0.000000961 0.000000150 -0.000007052 -0.000005604 0.000002926 -0.000022798 -0.000004823 -0.000009472 -0.000002163 -0.000013131 -0.000015780 -0.000006030 0.000015307 -0.000005201 0.000005538 0.000000056 0.000008204 -0.000011783 -0.000012057 0.000014106 -0.000019512 0.000000590 -0.000005287 -0.000026563 -0.000012678 0.000015482 0.000011332 -0.000002065 -0.000001845 -0.000005181 0.000009816 0.000000386 -0.000011805 0.000028129 0.000002118 0.000001980 0.000015574 0.000009290 -0.000011817 0.000022225 0.000003424 -0.000014028 -0.000034137 -0.000002507 -0.000014798 -0.000033805 0.000012515 0.000015520 0.000002438 0.000044310 0.000007423 -0.000025295 288.2121999999998 AuxInfo=1/0/N:19,16,17,13,12,14,21,11,18,9,22,15,23,6,4,7,10,20,8,5,3,1,2/CRV:11.3,12.3,13.3,18.3,21.1,23.1/rA:51OO1O1CCCCCCCCCCCC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s2s10;s18;s15;s3s21s22;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000099472 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:19,16,17,13,12,14,21,11,18,9,22,15,23,6,4,7,10,20,8,5,3,1,2/CRV:11.3,12.3,13.3,18.3,21.1,23.1/rA:51OO1O1CCCCCCCCCCCC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s2s10;s18;s15;s3s21s22;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9917.inp" -scrdir="/scratch/" chk=000099472-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 000099472 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000064 0.023058 0.006198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.857101e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.2139635327 286 664 286 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H28O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:19,16,17,13,12,14,21,11,18,9,22,15,23,6,4,7,10,20,8,5,3,1,2/CRV:11.3,12.3,13.3,18.3,21.1,23.1/rA:51OO1O1CCCCCCCCCCCC3CCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s5;s7s9;s4;s6;s10s12;s8;s5;s13s15;s8;s8;s1s2s10;s18;s15;s3s21s22;s4;s6;s7;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6722936 0.1272159 0.1165242 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= 18915 NPrTT= 94962 LenC2= 16673 LenP2D= 53063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.09D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.75950985408 -1002.94019040461 -0.180680550524 -1003.06798100419 -0.127790599579 -1001.99540016797 1.072580836212 -1003.19010060472 -1.194700436748 -1003.28064101856 -0.090540413838 -1003.29197546829 -0.011334449727 -1003.29254265547 -0.000567187186 -1003.29261136669 -0.000068711211 -1003.29262847888 -0.000017112196 -1003.29266684162 -0.000038362738 -1003.29266497917 0.000001862452 -1003.29266778995 -0.000002810778 -1003.29266788465 -0.000000094703 -1003.29266798611 -0.000000101457 -1003.29266798841 -0.000000002306 -1003.29266798867 -0.000000000262 -1003.29266798882 -0.000000000141 -1003.29266798880 0.000000000020 -1003.29266799 19 9.981492088933e+02 -6.448030262318e+03 2.390374421903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037017. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.05D+02 1.37D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.91D+02 3.20D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.83D-01 5.08D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.51D-04 7.71D-04. 74 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.14D-08 6.52D-06. 6 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.25D-12 1.26D-07. 1 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.00D-15 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 693 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.516 -4.546 200.377 -15.845 1.558 163.734 454.734 -19.742 339.943 -63.416 16.471 324.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7356.200S 2017-06-28T07:46:04.000+02:00 -18.81284 -18.76931 -18.73854 -10.03762 -9.97438 -9.93221 -9.93125 -9.92363 -9.92232 -9.91223 -9.90961 -9.90844 -9.90563 -9.90349 -9.90325 -9.90200 -9.90008 -9.89969 -9.89851 -9.89748 -9.89743 -9.89677 -9.88779 -1.01766 -0.93721 -0.93027 -0.80209 -0.78462 -0.73709 -0.72716 -0.70083 -0.68959 -0.67008 -0.66035 -0.64173 -0.62251 -0.60833 -0.57817 -0.57717 -0.55640 -0.54054 -0.52011 -0.50193 -0.49667 -0.48344 -0.45618 -0.44970 -0.43990 -0.43185 -0.42365 -0.42114 -0.41554 -0.40901 -0.39794 -0.39440 -0.38571 -0.37647 -0.37189 -0.37071 -0.36668 -0.36180 -0.35423 -0.35125 -0.34711 -0.34386 -0.33840 -0.33765 -0.33163 -0.32180 -0.31865 -0.31206 -0.31084 -0.30834 -0.29798 -0.29555 -0.29142 -0.28658 -0.28132 -0.27807 -0.27741 -0.27377 -0.25926 -0.25007 -0.23432 -0.22700 -0.18578 -0.08533 -0.05690 0.01745 0.03332 0.06049 0.06400 0.07212 0.07545 0.08264 0.08907 0.09376 0.09816 0.10179 0.10679 0.11137 0.11587 0.11967 0.12068 0.12720 0.12937 0.13089 0.13200 0.13478 0.13876 0.14462 0.14958 0.15396 0.15792 0.16187 0.16706 0.16971 0.17468 0.17909 0.18007 0.18688 0.18788 0.19666 0.19942 0.20260 0.20725 0.21107 0.21514 0.21791 0.22090 0.22631 0.23323 0.23746 0.24356 0.24592 0.24827 0.25122 0.26404 0.26974 0.27343 0.28211 0.28912 0.29710 0.29819 0.30327 0.30743 0.31333 0.32215 0.33252 0.33654 0.34061 0.34266 0.34867 0.35563 0.36001 0.37059 0.37663 0.37718 0.38585 0.39068 0.39664 0.40030 0.40636 0.41905 0.42210 0.42955 0.43577 0.44176 0.45009 0.45295 0.45856 0.46471 0.46889 0.47921 0.48467 0.49250 0.49578 0.50790 0.51678 0.52443 0.52897 0.53792 0.54624 0.55062 0.56435 0.57018 0.57101 0.58308 0.59374 0.59799 0.60983 0.61817 0.63239 0.64135 0.65834 0.66126 0.67326 0.69339 0.71124 0.73808 0.74118 0.76732 0.78308 0.79226 0.80994 0.82148 0.82952 0.83601 0.84698 0.85307 0.87610 0.88010 0.88270 0.89205 0.92737 0.94054 0.94584 0.95126 0.95625 0.97000 0.97618 0.99423 1.00758 1.01048 1.01709 1.02023 1.03671 1.05130 1.07501 1.08486 1.09142 1.10719 1.11552 1.12354 1.12465 1.13666 1.14085 1.16333 1.17064 1.17847 1.18647 1.19717 1.21751 1.22664 1.25571 1.26607 1.27926 1.29831 1.31447 1.32247 1.33673 1.34705 1.36894 1.40142 1.43805 1.45022 1.48091 1.54333 1.62395 1.63833 1.66042 1.71009 1.74748 22.37140 22.43313 22.50828 22.54305 22.59463 22.59792 22.60142 22.62367 22.63164 22.64192 22.66054 22.67352 22.67711 22.68696 22.70379 22.71601 22.73375 22.74692 22.76248 22.78831 41.46446 41.54850 41.56888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420302 -0.233752 -0.236039 -0.098233 0.375226 -0.155335 -0.099068 0.231600 -0.525788 -0.221906 -0.528719 -0.563347 -0.482562 -0.478909 0.541484 -0.829287 -0.641292 -0.492764 -0.810600 0.098201 -0.563366 -0.586770 0.177921 0.212716 0.229663 0.201202 0.201304 0.230463 0.270406 0.219602 0.226567 0.214098 0.235881 0.227202 0.217699 0.258929 0.215342 0.246029 0.227576 0.226279 0.222390 0.235762 0.218359 0.215420 0.220730 0.227878 0.234850 0.245280 0.231513 0.255384 0.375082 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 O O O C C C C C C C C C C C C C C C C C C C C -0.045220 -0.233752 -0.236039 0.114483 0.375226 0.074329 0.102134 0.231600 -0.094022 0.048500 -0.082549 -0.113368 -0.037661 -0.004639 0.541484 -0.129402 -0.183140 -0.058984 -0.127142 0.098201 -0.086574 -0.331386 0.177921 0.00000 -1.34639111e+00 -1.00954008e-01 4.39273099e-01 2.87516077e+02 -4.54568872e+00 2.00376984e+02 -1.58450347e+01 1.55765473e+00 1.63734239e+02 -15.8237 -8.2488 -0.0007 -0.0007 -0.0003 8.5545 32.1710 36.3901 49.5041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9563 36.3091 49.4552 62.3629 87.7054 106.5792 145.5009 157.8107 174.3658 193.1902 203.3230 205.5774 229.2474 235.7844 251.6828 261.6694 271.9081 282.2453 301.4031 315.9746 345.1929 364.8875 380.9713 400.6606 414.6696 426.4792 448.4457 459.2823 496.7650 498.7290 527.3237 528.6880 557.4311 569.2393 598.4831 619.5645 633.2675 645.9270 673.2335 693.2350 735.4324 744.0579 775.5429 804.8161 817.9160 829.6060 838.8779 857.0397 881.7553 898.7693 912.8937 924.6776 936.8052 940.9305 951.9946 957.8617 971.0956 993.1932 1006.0058 1022.1654 1026.1417 1027.1940 1031.9578 1047.2786 1066.5474 1074.3279 1081.7913 1097.8987 1113.1237 1116.1252 1124.4082 1128.3943 1135.0991 1157.5500 1177.2611 1184.8224 1188.8139 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