Gaussian 09 GINC-KIMIK2065 CBGUSER 000199410 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:20,23,15,21,13,18,12,10,19,9,17,16,22,14,7,6,5,4,11,8,2,1,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:49OO1OCCCCCCCCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s5;s1s8s9;s7s10;s6;s7;s13;s14s15;s2s8;s14;s16;s17;s18;s3s19s21;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s1;s18;s19;s20;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25309.inp" -scrdir="/scratch/" chk=000199410.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199410 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 20 21 21 23 23 23 11 40 17 22 23 5 6 9 24 8 10 25 7 13 26 12 14 27 11 17 28 11 29 30 12 31 32 33 34 35 15 36 37 16 18 16 38 39 19 20 21 41 22 42 43 44 45 22 46 47 48 49 1.4404 0.9736 1.2108 1.3793 1.4472 1.5545 1.5355 1.5381 1.1181 1.5447 1.5284 1.1194 1.5575 1.5344 1.1164 1.5474 1.514 1.1224 1.5532 1.5196 1.1195 1.5476 1.1024 1.1013 1.5388 1.1062 1.108 1.1103 1.1072 1.1072 1.532 1.1056 1.107 1.4155 1.4001 1.5055 1.1123 1.1101 1.3976 1.5016 1.398 1.0922 1.4061 1.0873 1.0987 1.1005 1.1 1.3982 1.0829 1.0936 1.0936 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 22 5 5 5 6 6 9 4 4 4 8 8 10 4 4 4 7 7 13 6 6 6 12 12 14 5 5 5 11 11 17 4 4 4 11 11 29 5 5 5 12 12 31 1 1 1 8 8 9 7 7 7 10 10 34 6 6 6 15 15 36 7 7 16 13 13 13 16 16 38 14 14 15 2 2 8 14 14 21 16 16 22 17 17 17 43 43 44 18 18 22 3 3 19 3 3 3 47 47 48 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 40 23 6 9 24 9 24 24 8 10 25 10 25 25 7 13 26 13 26 26 12 14 27 14 27 27 11 17 28 17 28 28 11 29 30 29 30 30 12 31 32 31 32 32 8 9 33 9 33 33 10 34 35 34 35 35 15 36 37 36 37 37 16 18 18 16 38 39 38 39 39 15 19 19 8 20 20 21 41 41 22 42 42 43 44 45 44 45 45 22 46 46 19 21 21 47 48 49 48 49 49 110.9306 117.7693 108.6049 103.3625 109.4631 118.5665 108.8003 107.7268 103.4146 109.5981 109.1385 117.7735 108.1844 108.4379 107.8991 112.5946 109.5386 109.1192 108.9308 108.6979 110.6019 111.0185 107.9548 112.6769 107.7461 106.596 104.1613 111.74 110.7237 112.6735 107.7313 109.6464 104.5065 111.7287 111.6252 110.9003 111.2621 106.9029 108.6625 110.9211 110.6273 110.3469 110.3227 105.9535 103.9261 110.6171 108.7986 107.8305 112.6112 112.7128 112.3772 109.4241 109.6938 109.9628 109.2543 105.9235 109.8746 110.5368 110.3957 109.8924 110.1796 105.896 120.9657 120.1199 118.8402 113.7988 109.6873 109.4418 108.2554 109.882 105.4342 122.5043 120.0922 117.3964 122.4169 122.0726 115.5097 122.0477 119.6607 118.2915 119.4016 121.6033 118.9951 111.1344 112.0137 111.221 107.3787 106.9251 107.9324 117.9908 120.0749 121.9341 112.6903 125.691 121.6184 110.3428 110.3421 101.8194 111.9244 110.99 110.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 23 23 22 22 22 6 6 6 9 9 9 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 10 10 10 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 14 14 14 27 27 27 6 6 12 12 27 27 5 5 5 17 17 17 28 28 28 5 5 11 11 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 36 36 36 37 37 37 7 7 18 18 7 7 16 16 13 13 38 38 39 39 14 14 15 15 2 2 2 8 8 8 14 14 41 41 16 16 42 42 18 18 46 46 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 11 11 11 22 22 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 9 33 19 21 47 48 49 8 10 25 8 10 25 8 10 25 7 13 26 7 13 26 7 13 26 11 29 30 11 29 30 11 29 30 11 17 28 11 17 28 11 17 28 12 31 32 12 31 32 12 31 32 12 14 27 12 14 27 12 14 27 15 36 37 15 36 37 15 36 37 10 34 35 10 34 35 10 34 35 16 18 16 18 16 18 1 9 33 1 9 33 1 9 33 2 20 2 20 2 20 1 8 33 1 8 33 1 8 33 7 34 35 7 34 35 7 34 35 16 38 39 16 38 39 16 38 39 15 19 15 19 21 41 21 41 14 19 14 19 14 19 22 42 22 42 43 44 45 43 44 45 22 46 22 46 3 21 3 21 3 19 3 19 170.7039 -73.8064 50.5155 -179.8801 -0.0401 62.1438 -62.062 -179.9586 168.3675 -65.2322 53.3832 41.6014 168.0017 -73.3828 -72.9723 53.428 172.0434 62.5578 -176.9639 -55.8911 -179.9946 -59.5162 61.5566 -56.5195 63.9589 -174.9684 -33.4544 86.5318 -153.8197 -153.6334 -33.6472 86.0013 82.3611 -157.6527 -38.0042 -32.9063 -154.8184 82.6432 -153.926 84.1619 -38.3765 82.7589 -39.1532 -161.6916 60.0366 -61.4313 -178.7097 177.801 56.3331 -60.9452 -59.0118 179.5203 62.2419 -57.7677 176.382 59.8848 179.5976 53.7473 -62.75 61.0695 -64.7808 178.7219 175.2827 53.8309 -62.9982 -64.9429 173.6053 56.7762 53.7308 -67.721 175.4498 55.2436 -67.2138 176.9881 -179.8423 57.7003 -58.0978 -62.5367 175.0058 59.2077 -23.4287 159.741 -148.115 35.0548 93.901 -82.9293 129.835 12.3934 -112.5894 -108.8723 133.686 8.7033 12.2004 -105.2413 129.776 100.6551 -79.0121 -16.219 164.1137 -136.193 44.1398 -99.8582 13.1663 138.0884 139.6017 -107.3739 17.5482 20.7493 133.7738 -101.3041 -55.667 66.4855 -177.6615 66.1518 -171.6957 -55.8427 -177.1074 -54.9549 60.8981 43.8364 -77.5912 167.1922 165.6733 44.2456 -70.9709 -78.0116 160.5608 45.3442 3.0748 -177.9127 179.9449 -1.0427 177.9759 -1.8787 1.0786 -178.776 -13.2682 167.6942 108.9526 -70.085 -136.384 44.5784 0.3864 -179.6905 179.4484 -0.6286 107.3415 -132.5465 -11.6657 -72.99 47.1221 168.0029 -0.4327 179.7043 179.4239 -0.4392 -179.877 0.2756 0.1979 -179.6495 179.9153 -0.258 -0.2243 179.6024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15381 LenP2D= 48383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.99D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00135 0.00377 0.00484 0.00487 0.00561 0.00598 0.00932 0.01067 0.01099 0.01218 0.01478 0.01550 0.01576 0.01966 0.02050 0.02062 0.02075 0.02098 0.02109 0.02114 0.02314 0.02400 0.02997 0.03076 0.03280 0.03676 0.03690 0.03716 0.03947 0.03979 0.04258 0.04379 0.04497 0.04778 0.04805 0.04969 0.05074 0.05134 0.05322 0.05364 0.05565 0.05670 0.05765 0.05890 0.05963 0.06203 0.06477 0.06846 0.06914 0.07412 0.07699 0.07872 0.07898 0.08060 0.08242 0.08532 0.09515 0.09920 0.10590 0.11018 0.11109 0.11532 0.13198 0.13953 0.14279 0.15537 0.15955 0.15993 0.16000 0.16000 0.16006 0.16020 0.16027 0.16080 0.16261 0.16688 0.17220 0.18303 0.18754 0.19279 0.20537 0.21349 0.22591 0.23473 0.24473 0.24688 0.24886 0.25025 0.25478 0.25589 0.26195 0.26724 0.26934 0.27522 0.27730 0.28244 0.28506 0.28803 0.29024 0.29813 0.29939 0.30980 0.31332 0.31565 0.31610 0.31735 0.31899 0.32018 0.32351 0.32585 0.32619 0.32758 0.32890 0.32903 0.32962 0.33009 0.33060 0.33101 0.33469 0.33650 0.33706 0.33795 0.33868 0.33971 0.34325 0.34397 0.34701 0.35103 0.35708 0.38930 0.39272 0.40365 0.41491 0.44110 0.45454 0.45682 0.48133 0.49794 0.52426 0.89305 RFO step: Lambda=-1.52732637D-08. 1 2 0.00108673 0.00000073 0.00000041 0.00000011 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 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 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 2.79998 1.87218 2.38675 2.65880 2.76562 2.92842 2.91049 2.91700 2.10388 2.95738 2.90274 2.10240 2.94879 2.91576 2.10535 2.94114 2.90744 2.10839 2.95299 2.88567 2.09118 2.94437 2.09470 2.08819 2.93373 2.09829 2.09369 2.09253 2.09586 2.08897 2.91371 2.09142 2.09676 2.70298 2.67632 2.88644 2.09820 2.09172 2.66726 2.87389 2.66837 2.06954 2.66943 2.07109 2.09291 2.09147 2.08070 2.67364 2.06739 2.09359 2.09362 2.07884 1.89656 2.04665 1.93722 1.77683 1.88566 2.07722 1.89229 1.88510 1.79364 1.94575 1.87625 2.06586 1.87669 1.89572 1.90300 1.98694 1.88593 1.91373 1.88826 1.88341 1.93516 1.95215 1.84952 1.98590 1.86028 1.87193 1.82335 1.95706 1.90345 1.98361 1.86848 1.92280 1.81264 1.91486 1.98853 1.91257 1.94584 1.88813 1.91644 1.91054 1.94498 1.91327 1.90780 1.87017 1.83548 1.96196 1.91994 1.85760 1.94222 1.94323 1.96144 1.90037 1.92801 1.91389 1.89499 1.86255 1.92144 1.92993 1.90647 1.91224 1.92403 1.86913 2.11738 2.11081 2.05398 1.97297 1.89728 1.93050 1.89628 1.91087 1.85162 2.12613 2.09181 2.06516 2.10918 2.12599 2.04786 2.14232 2.08702 2.05384 2.11878 2.10171 2.06270 1.90998 1.92985 1.93327 1.85949 1.90978 1.91995 2.07298 2.08854 2.12166 2.01735 2.17937 2.08645 1.94479 1.94440 1.83595 1.90994 1.91359 1.91385 3.06493 -1.20428 0.97184 3.14149 -0.00568 1.07415 -1.06437 -3.13676 3.01533 -1.03760 1.03823 0.78724 3.01749 -1.18987 -1.19534 1.03492 3.11075 1.02355 -3.11679 -1.02500 3.07622 -1.06412 1.02767 -1.04497 1.09788 -3.09352 -0.71481 1.32845 -2.83512 -2.84951 -0.80624 1.31337 1.26817 -2.97175 -0.85213 -0.55308 -2.70894 1.43977 -2.70517 1.42217 -0.71231 1.42370 -0.73215 -2.86662 0.97154 -1.12961 3.08799 3.04574 0.94458 -1.12100 -1.09264 3.08939 1.02381 -0.98714 3.05910 1.02475 3.10991 0.87297 -1.16138 1.05993 -1.17701 3.07182 3.00788 0.89240 -1.16033 -1.13835 3.02936 0.97663 0.91466 -1.20082 3.02964 0.96670 -1.15723 3.08600 -3.09796 1.06129 -0.97866 -1.03847 3.12078 1.08082 -0.34500 2.84597 -2.55467 0.63631 1.67575 -1.41646 2.19808 0.11315 -2.00686 -1.94651 2.25175 0.13174 0.18063 -1.90430 2.25888 1.31057 -1.81281 -0.75248 2.40732 -2.84918 0.31062 -1.62908 0.37149 2.49086 2.60925 -1.67336 0.44600 0.51950 2.52007 -1.64375 -0.94562 1.17059 -3.08368 1.15387 -3.01310 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0.00000 -0.00011 -0.00006 0.00000 0.00005 -0.00007 0.00017 0.00012 0.00000 -0.00005 0.00004 -0.00013 0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00006 0.00010 0.00003 0.00002 -0.00006 -0.00014 -0.00001 0.00001 -0.00006 0.00002 0.00002 0.00001 0.00015 -0.00002 -0.00011 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00001 0.00008 0.00004 -0.00002 -0.00008 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00008 0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00011 0.00006 -0.00001 0.00008 -0.00010 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00142 -0.00131 -0.00141 -0.00009 0.00004 -0.00005 -0.00004 -0.00004 0.00012 0.00006 0.00022 0.00017 0.00011 0.00027 0.00008 0.00002 0.00018 -0.00026 -0.00040 -0.00032 -0.00024 -0.00038 -0.00030 -0.00028 -0.00042 -0.00035 0.00048 0.00059 0.00060 0.00045 0.00055 0.00056 0.00055 0.00065 0.00067 -0.00074 -0.00069 -0.00087 -0.00074 -0.00070 -0.00087 -0.00069 -0.00065 -0.00083 0.00007 0.00004 0.00007 0.00003 0.00000 0.00003 -0.00010 -0.00013 -0.00011 0.00024 0.00027 0.00033 0.00041 0.00044 0.00049 0.00034 0.00037 0.00042 0.00021 0.00011 0.00024 0.00012 0.00003 0.00016 0.00015 0.00005 0.00018 -0.00011 -0.00014 -0.00013 -0.00015 -0.00018 -0.00017 -0.00014 -0.00017 -0.00016 -0.00064 -0.00074 -0.00070 -0.00080 -0.00072 -0.00082 0.00117 0.00102 0.00121 0.00105 0.00090 0.00110 0.00125 0.00109 0.00129 -0.00101 -0.00099 -0.00086 -0.00084 -0.00093 -0.00091 -0.00108 -0.00094 -0.00108 -0.00115 -0.00101 -0.00116 -0.00114 -0.00100 -0.00115 -0.00001 0.00001 0.00005 0.00001 0.00003 0.00007 0.00004 0.00006 0.00010 -0.00053 -0.00051 -0.00049 -0.00046 -0.00043 -0.00041 -0.00050 -0.00048 -0.00045 0.00020 0.00006 0.00030 0.00015 -0.00004 -0.00009 -0.00013 -0.00019 0.00042 0.00056 0.00046 0.00061 0.00039 0.00053 -0.00004 0.00000 -0.00019 -0.00014 0.00144 0.00141 0.00124 0.00142 0.00139 0.00123 0.00000 -0.00005 0.00005 0.00001 0.00002 -0.00009 -0.00002 -0.00014 -0.00001 0.00012 0.00003 0.00016 2.79992 1.87217 2.38675 2.65879 2.76562 2.92834 2.91054 2.91703 2.10387 2.95740 2.90271 2.10239 2.94882 2.91578 2.10532 2.94110 2.90745 2.10839 2.95302 2.88565 2.09116 2.94448 2.09469 2.08818 2.93371 2.09829 2.09369 2.09255 2.09586 2.08899 2.91368 2.09143 2.09676 2.70298 2.67631 2.88647 2.09820 2.09173 2.66725 2.87382 2.66838 2.06955 2.66944 2.07109 2.09290 2.09150 2.08071 2.67365 2.06739 2.09358 2.09362 2.07884 1.89664 2.04668 1.93727 1.77686 1.88569 2.07715 1.89222 1.88516 1.79361 1.94580 1.87634 2.06580 1.87658 1.89579 1.90304 1.98683 1.88599 1.91366 1.88827 1.88350 1.93527 1.95208 1.84948 1.98585 1.86033 1.87193 1.82325 1.95700 1.90346 1.98367 1.86840 1.92297 1.81276 1.91485 1.98847 1.91261 1.94570 1.88817 1.91642 1.91054 1.94494 1.91330 1.90783 1.87017 1.83555 1.96206 1.91997 1.85761 1.94216 1.94308 1.96143 1.90038 1.92796 1.91391 1.89501 1.86256 1.92158 1.92991 1.90637 1.91225 1.92404 1.86908 2.11734 2.11085 2.05399 1.97305 1.89732 1.93048 1.89619 1.91088 1.85159 2.12616 2.09181 2.06512 2.10910 2.12606 2.04788 2.14231 2.08703 2.05385 2.11878 2.10170 2.06270 1.91006 1.92974 1.93334 1.85947 1.90986 1.91985 2.07300 2.08853 2.12165 2.01735 2.17938 2.08644 1.94479 1.94439 1.83596 1.90994 1.91359 1.91385 3.06351 -1.20559 0.97044 3.14140 -0.00564 1.07410 -1.06442 -3.13680 3.01545 -1.03754 1.03845 0.78740 3.01760 -1.18960 -1.19525 1.03494 3.11093 1.02329 -3.11719 -1.02532 3.07598 -1.06450 1.02737 -1.04525 1.09745 -3.09387 -0.71433 1.32904 -2.83452 -2.84906 -0.80570 1.31393 1.26873 -2.97110 -0.85146 -0.55382 -2.70963 1.43891 -2.70591 1.42147 -0.71318 1.42301 -0.73280 -2.86745 0.97161 -1.12957 3.08806 3.04577 0.94459 -1.12097 -1.09274 3.08926 1.02370 -0.98690 3.05937 1.02507 3.11032 0.87341 -1.16089 1.06027 -1.17664 3.07224 3.00808 0.89251 -1.16009 -1.13823 3.02938 0.97679 0.91481 -1.20076 3.02983 0.96660 -1.15737 3.08587 -3.09810 1.06111 -0.97883 -1.03861 3.12060 1.08066 -0.34565 2.84523 -2.55536 0.63551 1.67503 -1.41728 2.19924 0.11416 -2.00565 -1.94546 2.25265 0.13284 0.18188 -1.90320 2.26017 1.30957 -1.81380 -0.75334 2.40647 -2.85010 0.30971 -1.63016 0.37055 2.48977 2.60810 -1.67438 0.44485 0.51836 2.51906 -1.64490 -0.94563 1.17061 -3.08363 1.15388 -3.01307 -0.98412 -3.08422 -0.96798 1.06097 0.82994 -1.27705 2.97983 2.95604 0.84905 -1.17726 -1.27447 2.90172 0.87541 0.05472 -3.10191 -3.13461 -0.00805 3.10352 -0.03473 0.00948 -3.12877 -0.29705 2.85936 1.81058 -1.31620 -2.45775 0.69866 0.00071 3.13946 3.12779 -0.01664 2.00913 -2.23105 -0.09812 -1.15087 0.89213 3.02506 -0.00329 3.14120 3.13502 -0.00367 -3.14106 0.00567 0.00332 -3.13314 -3.14034 -0.00440 -0.00171 3.13424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.007019 0.001087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.942085e-08 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 20 21 21 23 23 23 11 40 17 22 23 5 6 9 24 8 10 25 7 13 26 12 14 27 11 17 28 11 29 30 12 31 32 33 34 35 15 36 37 16 18 16 38 39 19 20 21 41 22 42 43 44 45 22 46 47 48 49 1.4817 0.9907 1.263 1.407 1.4635 1.5497 1.5402 1.5436 1.1133 1.565 1.5361 1.1125 1.5604 1.543 1.1141 1.5564 1.5385 1.1157 1.5627 1.527 1.1066 1.5581 1.1085 1.105 1.5525 1.1104 1.1079 1.1073 1.1091 1.1054 1.5419 1.1067 1.1096 1.4304 1.4162 1.5274 1.1103 1.1069 1.4115 1.5208 1.412 1.0952 1.4126 1.096 1.1075 1.1068 1.1011 1.4148 1.094 1.1079 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 22 5 5 5 6 6 9 4 4 4 8 8 10 4 4 4 7 7 13 6 6 6 12 12 14 5 5 5 11 11 17 4 4 4 11 11 29 5 5 5 12 12 31 1 1 1 8 8 9 7 7 7 10 10 34 6 6 6 15 15 36 7 7 16 13 13 13 16 16 38 14 14 15 2 2 8 14 14 21 16 16 22 17 17 17 43 43 44 18 18 22 3 3 19 3 3 3 47 47 48 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 40 23 6 9 24 9 24 24 8 10 25 10 25 25 7 13 26 13 26 26 12 14 27 14 27 27 11 17 28 17 28 28 11 29 30 29 30 30 12 31 32 31 32 32 8 9 33 9 33 33 10 34 35 34 35 35 15 36 37 36 37 37 16 18 18 16 38 39 38 39 39 15 19 19 8 20 20 21 41 41 22 42 42 43 44 45 44 45 45 22 46 46 19 21 21 47 48 49 48 49 49 108.665 117.2647 110.9945 101.8051 108.0402 119.0162 108.4202 108.0084 102.7679 111.4835 107.5014 118.365 107.5263 108.6169 109.0336 113.8434 108.056 109.6488 108.1894 107.9116 110.8767 111.8498 105.9696 113.7835 106.5865 107.2537 104.4704 112.1313 109.0599 113.6528 107.0558 110.1682 103.8565 109.7132 113.9341 109.5824 111.4882 108.182 109.8037 109.4656 111.4393 109.6225 109.3089 107.1526 105.1655 112.4118 110.0047 106.4325 111.2811 111.3387 112.382 108.8833 110.4669 109.6579 108.575 106.7161 110.0902 110.577 109.2329 109.5631 110.2385 107.0931 121.3171 120.9407 117.6845 113.0427 108.7059 110.6094 108.6487 109.4849 106.0898 121.8181 119.8519 118.3247 120.8471 121.8104 117.334 122.7459 119.5773 117.6766 121.397 120.4189 118.1839 109.4336 110.5721 110.7685 106.5407 109.4224 110.0051 118.7733 119.6644 121.5621 115.5856 124.8689 119.5448 111.4284 111.4058 105.192 109.4313 109.6407 109.6557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 23 23 22 22 22 6 6 6 9 9 9 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 10 10 10 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 13 13 13 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 14 14 14 27 27 27 6 6 12 12 27 27 5 5 5 17 17 17 28 28 28 5 5 11 11 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 36 36 36 37 37 37 7 7 18 18 7 7 16 16 13 13 38 38 39 39 14 14 15 15 2 2 2 8 8 8 14 14 41 41 16 16 42 42 18 18 46 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 11 11 11 22 22 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 9 33 19 21 47 48 49 8 10 25 8 10 25 8 10 25 7 13 26 7 13 26 7 13 26 11 29 30 11 29 30 11 29 30 11 17 28 11 17 28 11 17 28 12 31 32 12 31 32 12 31 32 12 14 27 12 14 27 12 14 27 15 36 37 15 36 37 15 36 37 10 34 35 10 34 35 10 34 35 16 18 16 18 16 18 1 9 33 1 9 33 1 9 33 2 20 2 20 2 20 1 8 33 1 8 33 1 8 33 7 34 35 7 34 35 7 34 35 16 38 39 16 38 39 16 38 39 15 19 15 19 21 41 21 41 14 19 14 19 14 19 22 42 22 42 43 44 45 43 44 45 22 46 22 46 3 21 3 21 3 19 3 175.6073 -68.9999 55.6825 179.9939 -0.3252 61.544 -60.984 -179.723 172.7657 -59.4501 59.4859 45.1054 172.8896 -68.1744 -68.4877 59.2966 178.2326 58.6449 -178.5788 -58.7282 176.2543 -60.9694 58.8813 -59.8725 62.9038 -177.2456 -40.9557 76.1146 -162.4403 -163.2647 -46.1944 75.2508 72.661 -170.2687 -48.8235 -31.6893 -155.2106 82.493 -154.9947 81.4841 -40.8123 81.5722 -41.949 -164.2455 55.6652 -64.7221 176.9289 174.5078 54.1205 -64.2286 -62.6037 177.009 58.6599 -56.5592 175.2737 58.7136 178.1848 50.0177 -66.5424 60.7294 -67.4377 176.0022 172.3386 51.1305 -66.482 -65.2227 173.5693 55.9567 52.4064 -68.8017 173.5858 55.3881 -66.3046 176.8147 -177.4998 60.8075 -56.0732 -59.4998 178.8074 61.9267 -19.7672 163.0623 -146.3716 36.4578 96.0134 -81.1572 125.9405 6.4828 -114.9847 -111.5265 129.0158 7.5483 10.3496 -109.1081 129.4244 75.0904 -103.8665 -43.1141 137.929 -163.2458 17.7974 -93.3393 21.285 142.7157 149.4991 -95.8766 25.5542 29.765 144.3893 -94.1799 -54.1802 67.0701 -176.6817 66.112 -172.6377 -56.3896 -176.715 -55.4648 60.7834 47.5828 -73.1405 170.7595 169.3951 48.6718 -67.4282 -72.9933 166.2835 50.1835 3.1235 -177.7296 -179.617 -0.4701 177.821 -1.9844 0.5506 -179.2548 -17.0437 163.7968 103.712 -75.4474 -140.8407 39.9998 0.0435 179.8779 179.22 -0.9456 115.0324 -127.9106 -5.6931 -66.0215 51.0356 173.253 -0.1883 179.9803 179.6206 -0.2108 -179.9706 0.3304 0.1914 -179.5076 -179.9277 -0.2586 -0.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.560432 0.000000 2.418413 2.429994 10.138631 2.433623 1.564981 3.839394 4.412905 0.000000 2.526542 3.920082 9.130436 1.543609 2.400603 2.657290 3.974878 2.499411 0.000000 4.658084 4.186215 8.121075 2.550380 1.536063 3.019644 2.583135 2.663227 3.808853 0.000000 1.481687 2.967721 10.423119 2.441798 2.472495 3.885958 4.911287 1.562655 1.558093 3.877326 0.000000 5.790032 5.324692 6.613501 2.958293 2.526952 2.566752 1.556386 3.988147 4.383545 1.552464 4.923064 0.000000 5.276389 6.636292 6.210799 2.583424 3.944697 1.542955 2.536699 5.010270 3.232376 4.461283 4.678074 3.922723 0.000000 7.082581 7.381137 4.262769 3.904888 4.424893 2.566928 1.538550 5.912425 5.214991 3.967734 6.323594 2.592461 2.918303 0.000000 6.786851 7.713687 4.903678 3.922841 5.067528 2.528331 3.036234 6.315669 4.595517 5.373826 6.075643 4.433649 1.541867 2.585096 0.000000 7.531639 8.085668 3.703052 4.411962 5.248385 2.907787 2.588580 6.676024 5.448187 5.120782 6.781344 3.858225 2.560095 1.430354 1.527440 0.000000 3.469600 1.263016 11.096468 3.785584 2.565461 5.024715 5.511554 1.527031 3.696690 3.390957 2.586191 4.749448 6.312497 6.946451 7.498727 7.778223 0.000000 8.206297 8.205981 3.758387 5.084605 5.324409 3.879081 2.571677 6.825602 6.479535 4.512385 7.454006 3.016363 4.325341 1.416247 3.858229 2.435978 7.725896 0.000000 8.932977 9.393164 2.385717 5.822306 6.610274 4.310328 3.878402 8.066313 6.823765 6.379051 8.181440 4.998946 3.845270 2.459255 2.524100 1.411451 9.124702 2.791087 0.000000 4.358904 2.435767 11.896346 4.901694 3.576209 6.120186 6.302585 2.603332 5.046093 3.848542 3.857517 5.320664 7.460363 7.744125 8.643129 8.746577 1.520795 8.329734 10.065776 0.000000 9.518880 9.505255 2.501482 6.361091 6.682673 5.034495 3.887336 8.200542 7.684944 5.913674 8.757723 4.397793 5.208963 2.482549 4.372118 2.845704 9.088577 1.412040 2.442993 9.712787 0.000000 9.840177 10.041669 1.406974 6.668717 7.236206 5.203515 4.397422 8.748040 7.829109 6.724246 9.075758 5.229260 5.008963 2.859551 3.840932 2.462732 9.718729 2.432872 1.412600 10.508629 1.414832 0.000000 12.226859 12.217931 1.463501 9.051262 9.485297 7.613893 6.671912 11.017359 10.254304 8.790324 11.458024 7.259229 7.453139 5.165443 6.238364 4.912085 11.896565 4.300122 3.721955 12.564850 2.889672 2.451117 0.000000 3.037688 4.935089 8.260367 1.113323 2.170134 2.166848 2.737086 2.698909 2.164442 2.766815 2.750754 3.293469 2.842193 4.140812 4.280421 4.705933 4.194816 5.252688 6.097533 5.089836 6.542299 6.899092 9.250248 0.000000 4.175261 2.817903 8.577551 2.162434 1.112544 2.752878 3.325978 2.176136 2.656470 2.165263 2.861948 2.769609 4.188002 4.575034 5.102816 5.299806 2.649766 5.458207 6.598893 3.825994 6.738511 7.231849 9.446177 3.075752 0.000000 5.235631 5.140401 6.520353 2.162638 2.753372 1.114102 2.182096 4.097997 2.899187 3.354301 4.131192 2.792037 2.163167 2.855544 2.679740 3.061060 5.030398 4.081850 4.348417 6.226229 5.135581 5.239123 7.598826 3.078669 2.490012 0.000000 5.442048 6.465383 6.200090 2.695126 3.286411 2.153544 1.115712 4.498302 4.181256 2.779789 4.993952 2.158367 2.777631 2.151798 3.499254 3.119087 5.741152 2.993431 4.346556 6.398914 4.275780 4.824387 7.030456 2.430108 3.938375 3.072945 0.000000 2.315738 3.308465 10.428819 2.848270 2.191987 4.282440 4.628625 1.106604 3.131650 2.799262 2.163526 4.233602 5.355711 6.166903 6.729415 7.014411 2.172929 7.005066 8.402694 2.650966 8.404457 9.026021 11.259396 2.664172 3.077215 4.768536 4.451926 0.000000 3.413901 3.786636 9.048054 2.183058 2.761027 2.838509 4.264526 3.046713 1.108468 4.209514 2.194098 4.601620 3.437044 5.337306 4.547079 5.450666 3.907887 6.603483 6.760572 5.378111 7.732792 7.795565 10.196144 3.082710 2.545505 2.642504 4.722687 3.909002 0.000000 2.622590 4.894605 9.314156 2.233335 3.401988 3.105384 4.481501 3.404880 1.105024 4.696786 2.215875 5.167415 3.146895 5.596931 4.557504 5.619441 4.658648 6.935796 6.950976 5.957739 8.065368 8.066766 10.516394 2.488041 3.737522 3.491135 4.538203 3.828358 1.792817 0.000000 4.502288 4.801769 8.429068 2.829285 2.174660 3.451238 2.878579 2.884923 4.123101 1.110365 4.072670 2.191081 4.688451 4.284029 5.716694 5.458140 3.797949 4.779536 6.712617 4.022610 6.184815 7.032488 9.070125 2.586466 3.086325 4.062605 2.621153 2.581852 4.760323 4.852685 0.000000 5.239562 3.972104 8.753351 3.522160 2.197979 4.013009 3.532200 2.988592 4.596429 1.107933 4.411818 2.185212 5.503579 4.770724 6.333870 5.986999 3.204375 5.101295 7.171306 3.344256 6.460182 7.385578 9.303253 3.797418 2.513286 4.156253 3.795912 3.145941 4.884762 5.568230 1.784950 0.000000 2.131693 2.546061 11.142604 3.346909 3.198526 4.657497 5.772633 2.219030 2.215722 4.654970 1.107321 5.690109 5.438103 7.128419 6.746845 7.521921 2.607974 8.262814 8.895621 3.964474 9.540299 9.819189 12.195978 3.815893 3.256991 4.682194 5.979153 2.968230 2.377321 2.805828 4.987950 5.027237 0.000000 6.286136 5.174574 6.528948 3.399495 2.825977 2.846938 2.183966 4.326492 4.618969 2.190582 5.210024 1.109080 4.236830 2.841204 4.528054 3.950296 4.845400 3.202521 4.990274 5.518255 4.437433 5.201964 7.166218 4.013203 2.610366 2.617274 3.078680 4.801488 4.571245 5.484616 3.103916 2.489739 5.806183 0.000000 6.626956 6.153351 6.469946 3.950030 3.477212 3.529670 2.201709 4.813776 5.422193 2.173817 5.875334 1.105437 4.731550 2.828089 5.092398 4.238587 5.490775 2.728585 5.187532 5.813143 4.063941 5.132387 6.913928 4.090398 3.781019 3.814120 2.507519 4.890042 5.697280 6.167413 2.483041 2.505773 6.674221 1.776887 0.000000 4.954550 6.532726 7.066698 2.784187 4.228953 2.192241 3.506338 5.049972 2.855878 5.060324 4.383202 4.747334 1.106733 3.981626 2.178301 3.499480 6.331042 5.395955 4.682462 7.600122 6.245122 5.940694 8.371378 3.125663 4.393228 2.564509 3.742303 5.478705 2.962754 2.507206 5.317519 6.074147 5.014773 4.975866 5.652696 0.000000 5.251774 7.152579 6.392540 2.882774 4.296651 2.177088 2.730137 5.235920 3.652588 4.639156 4.943606 4.193336 1.109555 3.154305 2.189084 2.927765 6.656071 4.452582 4.131183 7.676064 5.339805 5.202501 7.585517 2.694142 4.783843 3.081566 2.509909 5.355112 4.133956 3.412470 4.601698 5.736140 5.833929 4.749996 4.850725 1.782650 0.000000 7.054014 7.561384 5.177666 4.225755 5.245776 2.866504 3.607729 6.488178 4.665135 5.712385 6.172982 4.787180 2.169851 3.184621 1.110320 2.156499 7.529422 4.390899 2.916705 8.769796 4.830245 4.221008 6.528129 4.815088 5.049555 2.575658 4.287920 7.062625 4.350902 4.696796 6.229899 6.582801 6.684497 4.632635 5.539590 2.427205 3.086030 0.000000 7.377356 8.671578 4.916081 4.760036 6.028383 3.492252 3.963377 7.185485 5.309756 6.348221 6.814624 5.435557 2.191815 3.399931 1.106893 2.164760 8.438180 4.544410 2.689300 9.589754 4.837403 4.068960 6.320174 4.966982 6.130996 3.740958 4.222938 7.532045 5.318314 5.064848 6.582867 7.345848 7.494822 5.600912 6.023919 2.575079 2.477212 1.771791 0.000000 0.990714 4.683628 11.581906 3.802473 4.292665 5.180039 6.246804 3.294238 2.777082 5.524830 2.028912 6.548864 5.484711 7.605642 6.981899 7.892179 4.257406 8.810679 9.268538 5.223025 10.072471 10.273860 12.695108 3.631310 4.841967 5.639949 6.059288 3.302433 3.559721 2.531030 5.404580 6.151733 2.367322 7.001959 7.431438 4.978371 5.469903 7.201200 7.470159 0.000000 8.191519 7.987698 4.644649 5.215703 5.181559 4.255398 2.772551 6.627817 6.690865 4.103781 7.465175 2.693836 4.967840 2.176296 4.754413 3.434458 7.420923 1.095155 3.886023 7.840872 2.151690 3.413661 4.938243 5.321806 5.378530 4.498870 3.071642 6.722880 6.882883 7.253209 4.309599 4.529949 8.288062 2.985137 2.038352 6.034696 5.031963 5.282923 5.502461 8.891215 0.000000 9.450321 10.052704 2.555868 6.445883 7.363439 4.939684 4.767159 8.768250 7.274542 7.288019 8.717979 5.967494 4.203701 3.456971 2.720632 2.181699 9.854397 3.886881 1.095973 10.883443 3.425208 2.158473 4.015641 6.739954 7.311077 4.922820 5.211720 9.144055 7.148010 7.277721 7.629909 8.114643 9.382898 5.919421 6.236465 4.855023 4.516078 2.944602 2.514871 9.685256 4.981661 0.000000 4.071641 3.117635 12.578065 5.281475 4.160029 6.635496 6.863648 2.913749 5.311029 4.486308 3.951164 6.023002 7.859253 8.359866 9.151614 9.334867 2.158753 8.994928 10.687382 1.107521 10.398602 11.176705 13.276113 5.281616 4.591174 6.873145 6.806074 2.634883 5.793600 6.083979 4.422093 4.132961 4.082364 6.358944 6.496978 7.940194 7.957395 9.351144 10.031595 4.906169 8.514050 11.485475 0.000000 4.777655 3.197693 11.307841 4.804991 3.418006 5.889857 5.802827 2.821825 5.281888 3.240420 4.298760 4.695536 7.281417 7.204997 8.398558 8.325529 2.172696 7.647679 9.601534 1.106760 9.027097 9.924130 11.886554 4.901237 3.796658 6.073421 5.843281 2.672814 5.684350 6.209818 3.316250 2.596429 4.634387 4.987606 5.021458 7.579378 7.428135 8.613322 9.356816 5.720636 7.059318 10.486360 1.774672 0.000000 5.281524 2.579457 12.554761 5.796027 4.400806 6.933585 7.116192 3.535321 5.863305 4.648003 4.683652 6.022288 8.319204 8.495766 9.429398 9.503700 2.170868 9.018419 10.787993 1.101059 10.369251 11.188643 13.179783 6.093388 4.426592 6.904041 7.312777 3.727998 6.041588 6.812006 4.949348 3.976359 4.585182 6.062304 6.481784 8.439360 8.618090 9.466268 10.413016 6.079207 8.498867 11.608293 1.802759 1.808599 0.000000 10.372744 10.192861 2.800660 7.254572 7.434650 6.000956 4.743935 8.940573 8.627854 6.508388 9.617974 5.015557 6.267035 3.461694 5.466086 3.939446 9.747751 2.172516 3.445907 10.248854 1.094016 2.195217 2.596349 7.403362 7.491999 6.091562 5.069791 9.099637 8.688197 9.056917 6.745280 6.927119 10.404302 5.038908 4.477763 7.315894 6.355412 5.903242 5.911541 10.976712 2.462245 4.341001 10.954609 9.487957 10.860641 0.000000 12.206871 12.382077 2.133994 9.108659 9.532601 7.747575 6.660406 11.029248 10.398568 8.718074 11.537904 7.232052 7.607227 5.220802 6.531307 5.145830 11.951782 4.229358 4.091650 12.523842 2.877225 2.777172 1.107877 9.183796 9.611882 7.875128 6.859612 11.163811 10.454385 10.649906 8.872255 9.234455 12.345824 7.288210 6.763783 8.588139 7.591132 6.982424 6.599538 12.711945 4.731890 4.513110 13.182351 11.782070 13.180021 2.388084 0.000000 12.280265 11.907836 2.133732 9.061914 9.327894 7.649738 6.666810 10.880875 10.278657 8.580705 11.418070 7.035636 7.692003 5.213484 6.522544 5.141082 11.636428 4.224505 4.088614 12.261266 2.873412 2.772856 1.107899 9.347600 9.201416 7.522679 7.141096 11.173481 10.157135 10.649139 8.951627 8.978412 12.107016 6.816067 6.650979 8.618527 7.928639 6.703753 6.771030 12.796984 4.730211 4.513512 13.036492 11.571904 12.799836 2.388951 1.808727 0.000000 13.166222 13.196044 2.048364 9.995515 10.488285 8.526955 7.671500 12.020502 11.141729 9.847685 12.397098 8.314622 8.252889 6.145995 6.949000 5.735079 12.911635 5.366406 4.433980 13.618764 3.963039 3.330014 1.100075 10.204928 10.421706 8.481527 8.030122 12.282849 11.047964 11.353197 10.135587 10.374610 13.116360 8.192647 8.002107 9.114003 8.392371 7.180202 6.909050 13.593121 6.035086 4.486893 14.332601 12.959712 14.229585 3.690100 1.804675 1.804859 0.000000 0.6718894 0.1067432 0.0967285 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= 266 267 267 268 269 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15278 LenP2D= 47931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 267 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.60136174080 -1001.69900632581 -0.097644585008 -1001.98574287949 -0.286736553678 -1002.00016034903 -0.014417469544 -1002.05696456707 -0.056804218038 -1002.05923587155 -0.002271304485 -1002.05934428606 -0.000108414507 -1002.05940666532 -0.000062379255 -1002.05941066517 -0.000003999852 -1002.05914409183 0.000266573334 -1002.05915311732 -0.000009025484 -1002.05915237421 0.000000743104 -1002.05915324904 -0.000000874825 -1002.05915326079 -0.000000011753 -1002.05915326147 -0.000000000680 -1002.05915326160 -0.000000000129 -1002.05915326158 0.000000000020 -1002.05915326 17 9.979799384585e+02 -6.243753689377e+03 2.289472806857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.05737775e-01 -3.39875075e-01 5.94871448e-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 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 0.012537849 -0.001644749 0.025055524 0.032272957 0.020681909 -0.066320594 -0.010965301 0.004634193 -0.003756373 0.000208447 -0.004133964 -0.007860155 -0.001470424 0.000145561 0.007143410 0.000870512 0.003248758 0.011177183 0.004231922 0.000771969 -0.000502236 0.002830208 0.007011484 -0.001186207 -0.004034595 0.000493422 -0.004441598 0.000659612 -0.006708063 -0.003388605 0.000585767 0.000696780 -0.003645091 -0.003125090 -0.006425381 0.005182148 0.001246342 0.003866797 -0.002938379 0.003272682 0.000126594 0.002170732 0.001052444 0.013284678 -0.003917109 -0.002137642 0.004757078 -0.001347912 -0.025947179 -0.015421309 0.057964686 0.001564964 -0.007076238 0.002440068 0.004797741 -0.007570982 0.003598246 0.003059046 -0.018294557 -0.001696945 -0.001521988 -0.003631517 0.001238859 -0.001654594 0.012319367 -0.004905091 -0.006490569 0.010901816 -0.004968655 0.000443093 -0.003600521 -0.003613386 -0.001202084 0.002919635 0.003883494 0.000868971 0.000571309 0.002804170 0.003902012 0.000134857 -0.004945702 -0.003418838 0.001109913 -0.006942186 -0.002147526 -0.002299517 -0.004035514 0.002000028 0.002477756 0.000736199 0.000570267 0.002925499 0.001444058 -0.004773114 -0.000688474 0.000222893 -0.004326543 -0.004416787 -0.001330096 -0.000052518 0.000918804 -0.001461419 0.002132981 0.000088209 0.000033806 0.000221750 0.000595111 -0.001330753 0.000293127 -0.002448842 0.002063991 0.001481513 0.000112583 0.001147961 -0.000594462 -0.001613398 -0.001133047 0.004133866 0.013113195 -0.003433522 -0.000346949 -0.001277653 0.000293262 -0.002786148 0.003499768 -0.001560041 0.001584102 0.002519531 0.005630382 0.000033036 0.000399975 0.002270571 0.001425468 0.000525670 -0.002985674 -0.004330498 -0.006044787 0.001276890 -0.002066782 -0.005787731 0.007340495 0.000057334 -0.009156185 -0.002701069 -0.004945196 -0.006611568 0.001228332 0.066320594 0.009635239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1002.07632799865 -1002.07634971643 -0.000021717779 -1002.07634968135 0.000000035081 -1002.07634981145 -0.000000130099 -1002.07634983866 -0.000000027212 -1002.07634984216 -0.000000003502 -1002.07634984245 -0.000000000295 -1002.07634984251 -0.000000000057 -1002.07634984250 0.000000000013 -1002.07634984 9 9.970125983774e+02 -6.195925241952e+03 2.266123563496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.786109 -18.757683 -18.751588 -9.985920 -9.955597 -9.949651 -9.947283 -9.907114 -9.904472 -9.904254 -9.903248 -9.900673 -9.898820 -9.897953 -9.897706 -9.897704 -9.896646 -9.896044 -9.894955 -9.893393 -9.892460 -9.890858 -9.890317 -0.961049 -0.946527 -0.922959 -0.788954 -0.772558 -0.735479 -0.713972 -0.692127 -0.684210 -0.672057 -0.654257 -0.641569 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0.297726 0.303252 0.311663 0.316161 0.318827 0.324896 0.329256 0.332613 0.345215 0.349894 0.355489 0.359230 0.363125 0.371402 0.377470 0.386362 0.390658 0.393664 0.405185 0.407297 0.415403 0.420462 0.423861 0.426878 0.433244 0.437360 0.440099 0.446821 0.453110 0.459483 0.469300 0.473851 0.483009 0.483683 0.490878 0.495248 0.509561 0.512128 0.523261 0.528769 0.538085 0.546841 0.553482 0.561750 0.569446 0.584841 0.587239 0.601193 0.619575 0.626424 0.636089 0.648199 0.673415 0.691795 0.719579 0.722442 0.735335 0.748077 0.761561 0.772072 0.794982 0.795449 0.803081 0.806060 0.824867 0.837884 0.857438 0.859786 0.866863 0.874627 0.882374 0.906298 0.925428 0.934144 0.944626 0.949488 0.965812 0.969201 0.992876 1.003803 1.011519 1.017847 1.025289 1.032408 1.045525 1.049799 1.051762 1.078912 1.091565 1.094280 1.096466 1.106853 1.115799 1.131487 1.143131 1.146731 1.158751 1.177176 1.179763 1.207558 1.219444 1.238414 1.246367 1.257913 1.273584 1.294488 1.322112 1.350306 1.357025 1.397751 1.454830 1.471304 1.496379 1.580991 1.602920 1.625358 1.717499 1.771569 1.795965 22.334077 22.449803 22.516156 22.522556 22.558316 22.577840 22.584580 22.609945 22.623464 22.635660 22.645710 22.673716 22.698563 22.703888 22.717239 22.727779 22.739281 22.757256 22.769360 22.815864 41.519139 41.550434 41.565045 29.116565 29.118515 29.117067 15.956405 15.956507 15.960175 15.958366 15.954518 15.954838 15.956617 15.957438 15.953910 15.954153 15.957252 15.954447 15.953991 15.956348 15.957138 15.956562 15.957282 15.955964 15.952878 15.956887 2.538300 2.622110 2.527105 1.359670 1.465009 1.467459 1.387110 1.504056 1.571669 1.551443 1.539326 1.527429 1.501069 1.660583 1.451162 1.420414 1.561132 1.532521 1.348451 1.089475 1.526220 1.318400 1.359713 1.531736 1.268382 1.353329 1.235168 1.129634 1.212079 1.157476 1.108513 1.195118 1.138096 1.221259 1.388570 1.293986 1.235327 1.191166 1.326164 1.296242 1.406953 1.448348 1.344320 1.384264 1.430242 1.495460 1.282361 1.581957 1.587733 1.335701 1.460546 1.266393 1.324505 1.945029 1.627642 1.523410 1.631677 1.510267 2.184636 1.184456 2.310164 1.654340 2.052785 1.353251 1.620301 1.419709 1.882329 1.140280 1.147626 1.264100 1.290430 1.212566 1.245749 1.331455 1.464909 1.304943 1.102682 1.260572 1.063767 1.273056 1.183939 1.208640 1.313386 1.220136 1.247099 1.318933 1.363416 1.286566 1.404204 1.356172 1.256478 1.343452 1.280086 1.335484 1.315832 1.358241 1.316608 1.670111 1.379751 1.458200 1.438891 1.477348 1.621020 1.551981 1.512986 1.172770 1.410069 1.388405 1.747776 1.470536 1.576314 1.396481 1.598669 1.553034 1.365122 1.617142 1.636088 1.959674 1.494730 1.717832 1.721495 1.579301 1.896611 1.809060 1.573325 1.664412 1.828881 2.018073 2.022459 1.467593 2.038102 2.015774 1.841196 1.959403 1.941589 2.025317 1.971676 1.831575 1.739760 2.190201 2.045619 2.053617 1.859455 2.208871 2.119728 2.064999 2.057357 2.282233 1.906475 2.437522 1.835408 1.936557 2.135578 2.597403 2.061243 1.936797 2.327249 1.986066 2.304829 2.129710 2.081917 1.938390 2.018868 2.169753 2.343793 1.941009 2.336208 3.337045 2.448562 2.191209 2.150176 2.293322 1.985780 2.301460 2.353592 2.361052 2.398925 2.318391 2.589677 2.496996 2.656436 2.383250 2.367519 2.496297 2.794162 2.677556 2.711867 2.993194 2.477671 3.008926 3.017095 2.911567 2.919550 2.963333 2.937288 2.754208 2.893421 2.840168 2.872498 2.959167 2.608556 2.946917 2.592541 2.771796 2.684914 2.862678 2.751741 2.852645 2.831279 2.786707 2.760156 2.774360 2.885563 3.031060 2.799579 2.783346 2.719364 2.891878 2.747798 2.812717 2.809097 2.973162 2.791187 2.845215 2.789159 2.815313 2.886315 2.912669 2.988062 2.978072 3.414114 3.318603 3.426895 4.823120 4.706414 5.354768 57.411189 57.415252 57.390717 57.417489 57.415186 57.409849 57.415511 57.409305 57.387366 57.407459 57.411130 57.402916 57.368872 57.389793 57.396494 57.386609 57.395834 57.393242 57.395369 57.384681 105.848732 105.843780 105.841549 9.970125983774D+02 PT8465.800S Thu Nov 2 12:03:27 2017 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 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 -0.452340 -0.173811 -0.261765 -0.124991 -0.122470 -0.099649 -0.173204 -0.221795 -0.600829 -0.497619 -0.157049 -0.494548 -0.529441 0.251923 -0.583270 0.305666 0.139515 -0.354925 -0.555367 -0.812425 -0.447684 0.328638 -0.538634 0.246034 0.242706 0.246379 0.226449 0.285580 0.232923 0.219985 0.217238 0.190602 0.255637 0.226069 0.197913 0.224304 0.222548 0.224549 0.226108 0.338139 0.216960 0.264093 0.248456 0.242893 0.250937 0.245291 0.220665 0.221264 0.242349 0.00000 -9.94965 -9.94728 -9.90711 -9.90447 -9.90425 -9.90325 -9.90067 -9.89882 -9.89795 -9.89771 -9.89770 -9.89665 -9.89604 -9.89495 -9.89339 -9.89246 -9.89086 -9.89032 -0.96105 -0.94653 -0.92296 -0.78895 -0.77256 -0.73548 -0.71397 -0.69213 -0.68421 -0.67206 -0.65426 -0.64157 -0.62603 -0.61453 -0.56675 -0.55131 -0.54053 -0.53160 -0.51514 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7.36917847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4924 -0.6117 1.8731 2.4718 -138.6680 -121.8676 -146.9424 13.3766 7.0106 -6.1029 -2.8419 13.9584 -11.1164 13.3766 7.0106 -6.1029 -178.0734 20.9292 0.2275 13.0040 -65.0044 56.7915 -37.7081 4.3112 2.4275 -14.3666 -11068.9274 -1748.1799 -515.3358 567.2730 205.6617 51.2222 44.1740 42.2653 13.5850 -1929.5460 -2318.8522 -398.3337 -94.7375 18.8087 -4.2068 0 -1002.0763498 5.264E-9 1.286E-5 -2.1129202,10.3777169,-8.2647966,9.9452079,5.2121735,-4.5373483 C01 [X(C20H26O3)] -0.5871635 -0.2406676 0.7369178 @ -0.000021676 -0.000006564 -0.000029729 -0.000005021 -0.000001291 -0.000000074 0.000009477 0.000009863 0.000001383 0.000044565 -0.000022573 0.000010411 -0.000050131 0.000011885 -0.000010286 -0.000014224 0.000005780 -0.000014713 0.000012792 -0.000006152 0.000007696 0.000046196 -0.000017942 0.000015000 -0.000023313 -0.000007717 -0.000038116 -0.000008983 -0.000001126 0.000005609 0.000034922 0.000014994 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-0.000002475 -0.000007379 0.000002162 0.000003585 -0.000011592 0.000018101 -0.000008135 -0.000006687 -0.000001705 0.000002731 0.000004641 0.000001718 0.000005223 -0.000004952 -0.000000794 -0.000006740 0.000009766 -0.000001483 -0.000006452 0.000005422 0.000000748 -0.000014050 0.000009559 -0.000003106 0.000006585 0.000004147 -0.000002049 0.000013287 0.000003570 -0.000002673 0.000008020 0.000004117 -0.000002239 0.000009963 0.000001588 288.2121999999998 AuxInfo=1/0/N:20,23,15,21,13,18,12,10,19,9,17,16,22,14,7,6,5,4,11,8,2,1,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:49OO1OCCCCCCCCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s5;s1s8s9;s7s10;s6;s7;s13;s14s15;s2s8;s14;s16;s17;s18;s3s19s21;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s1;s18;s19;s20;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000199410 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:20,23,15,21,13,18,12,10,19,9,17,16,22,14,7,6,5,4,11,8,2,1,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:49OO1OCCCCCCCCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s5;s1s8s9;s7s10;s6;s7;s13;s14s15;s2s8;s14;s16;s17;s18;s3s19s21;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s1;s18;s19;s20;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26192.inp" -scrdir="/scratch/" chk=000199410-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199410 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000046 0.040829 0.010187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.7127290434 282 656 282 85 85 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 49 49 49 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 0 288.2121999999998 AuxInfo=1/0/N:20,23,15,21,13,18,12,10,19,9,17,16,22,14,7,6,5,4,11,8,2,1,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:49OO1OCCCCCCCCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s5;s1s8s9;s7s10;s6;s7;s13;s14s15;s2s8;s14;s16;s17;s18;s3s19s21;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s1;s18;s19;s20;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089512 0.000000 11.187062 11.377347 0.000000 3.251918 4.295944 8.028449 0.000000 3.516691 3.179521 8.624314 1.549651 0.000000 4.738918 5.382042 6.539555 1.540164 2.546318 0.000000 5.645234 6.055193 5.800530 2.524799 2.971588 1.560432 0.000000 2.418413 2.429994 10.138631 2.433624 1.564981 3.839395 4.412905 0.000000 2.526541 3.920081 9.130436 1.543610 2.400604 2.657291 3.974878 2.499411 0.000000 4.658085 4.186215 8.121074 2.550380 1.536062 3.019643 2.583135 2.663228 3.808853 0.000000 1.481687 2.967720 10.423119 2.441798 2.472495 3.885958 4.911287 1.562654 1.558093 3.877326 0.000000 5.790032 5.324691 6.613501 2.958292 2.526951 2.566752 1.556386 3.988147 4.383545 1.552463 4.923064 0.000000 5.276389 6.636292 6.210799 2.583424 3.944697 1.542956 2.536700 5.010271 3.232377 4.461284 4.678075 3.922723 0.000000 7.082581 7.381137 4.262769 3.904888 4.424894 2.566927 1.538549 5.912426 5.214992 3.967734 6.323594 2.592461 2.918303 0.000000 6.786851 7.713687 4.903678 3.922840 5.067528 2.528331 3.036235 6.315670 4.595517 5.373826 6.075643 4.433649 1.541867 2.585096 0.000000 7.531638 8.085668 3.703052 4.411961 5.248385 2.907787 2.588580 6.676024 5.448187 5.120782 6.781344 3.858225 2.560095 1.430353 1.527440 0.000000 3.469601 1.263015 11.096468 3.785584 2.565461 5.024715 5.511554 1.527031 3.696689 3.390957 2.586191 4.749448 6.312497 6.946451 7.498726 7.778223 0.000000 8.206297 8.205981 3.758387 5.084605 5.324408 3.879080 2.571676 6.825602 6.479535 4.512384 7.454006 3.016363 4.325341 1.416247 3.858230 2.435978 7.725896 0.000000 8.932977 9.393164 2.385717 5.822306 6.610274 4.310328 3.878401 8.066314 6.823765 6.379050 8.181440 4.998946 3.845270 2.459255 2.524100 1.411451 9.124702 2.791088 0.000000 4.358904 2.435767 11.896345 4.901694 3.576208 6.120185 6.302585 2.603332 5.046092 3.848542 3.857516 5.320664 7.460363 7.744125 8.643129 8.746577 1.520796 8.329733 10.065776 0.000000 9.518880 9.505255 2.501482 6.361090 6.682673 5.034494 3.887335 8.200542 7.684944 5.913674 8.757723 4.397793 5.208963 2.482549 4.372119 2.845704 9.088577 1.412040 2.442993 9.712786 0.000000 9.840177 10.041668 1.406974 6.668716 7.236205 5.203515 4.397421 8.748040 7.829109 6.724245 9.075757 5.229259 5.008962 2.859551 3.840932 2.462732 9.718728 2.432872 1.412600 10.508628 1.414831 0.000000 12.226860 12.217931 1.463502 9.051262 9.485297 7.613893 6.671912 11.017360 10.254305 8.790324 11.458025 7.259229 7.453139 5.165444 6.238365 4.912086 11.896566 4.300123 3.721956 12.564849 2.889673 2.451117 0.000000 3.037688 4.935089 8.260367 1.113323 2.170133 2.166848 2.737087 2.698909 2.164441 2.766815 2.750754 3.293469 2.842193 4.140812 4.280422 4.705933 4.194815 5.252688 6.097533 5.089835 6.542299 6.899091 9.250248 0.000000 4.175262 2.817904 8.577551 2.162434 1.112544 2.752878 3.325977 2.176137 2.656471 2.165262 2.861948 2.769608 4.188002 4.575034 5.102815 5.299806 2.649766 5.458206 6.598892 3.825994 6.738510 7.231848 9.446177 3.075751 0.000000 5.235631 5.140400 6.520353 2.162637 2.753372 1.114102 2.182096 4.097997 2.899187 3.354300 4.131192 2.792036 2.163168 2.855544 2.679740 3.061060 5.030397 4.081850 4.348418 6.226228 5.135581 5.239123 7.598827 3.078669 2.490011 0.000000 5.442048 6.465383 6.200090 2.695126 3.286411 2.153545 1.115712 4.498303 4.181256 2.779789 4.993952 2.158367 2.777632 2.151798 3.499255 3.119086 5.741152 2.993430 4.346556 6.398914 4.275779 4.824386 7.030457 2.430109 3.938374 3.072945 0.000000 2.315739 3.308465 10.428819 2.848271 2.191987 4.282441 4.628626 1.106604 3.131650 2.799263 2.163525 4.233602 5.355712 6.166903 6.729415 7.014411 2.172929 7.005066 8.402694 2.650966 8.404457 9.026021 11.259397 2.664172 3.077215 4.768536 4.451927 0.000000 3.413901 3.786636 9.048054 2.183058 2.761028 2.838509 4.264527 3.046714 1.108468 4.209514 2.194098 4.601620 3.437045 5.337306 4.547079 5.450666 3.907887 6.603483 6.760573 5.378111 7.732793 7.795565 10.196144 3.082710 2.545506 2.642504 4.722688 3.909002 0.000000 2.622590 4.894605 9.314155 2.233335 3.401988 3.105384 4.481501 3.404881 1.105024 4.696786 2.215876 5.167415 3.146895 5.596931 4.557504 5.619440 4.658648 6.935796 6.950975 5.957739 8.065367 8.066765 10.516394 2.488040 3.737522 3.491135 4.538203 3.828358 1.792817 0.000000 4.502288 4.801768 8.429068 2.829286 2.174660 3.451239 2.878580 2.884923 4.123101 1.110366 4.072670 2.191081 4.688452 4.284030 5.716695 5.458140 3.797949 4.779536 6.712618 4.022610 6.184815 7.032488 9.070126 2.586466 3.086325 4.062605 2.621153 2.581852 4.760324 4.852685 0.000000 5.239562 3.972104 8.753351 3.522160 2.197979 4.013009 3.532200 2.988592 4.596429 1.107933 4.411817 2.185212 5.503579 4.770724 6.333870 5.986999 3.204375 5.101294 7.171306 3.344256 6.460181 7.385577 9.303254 3.797418 2.513286 4.156253 3.795912 3.145942 4.884762 5.568230 1.784950 0.000000 2.131694 2.546061 11.142603 3.346909 3.198526 4.657496 5.772633 2.219031 2.215721 4.654970 1.107321 5.690109 5.438103 7.128419 6.746844 7.521921 2.607974 8.262814 8.895620 3.964474 9.540299 9.819188 12.195978 3.815892 3.256991 4.682193 5.979153 2.968230 2.377320 2.805828 4.987950 5.027237 0.000000 6.286136 5.174573 6.528948 3.399495 2.825978 2.846938 2.183967 4.326492 4.618969 2.190581 5.210024 1.109081 4.236831 2.841205 4.528054 3.950296 4.845400 3.202521 4.990274 5.518255 4.437433 5.201964 7.166219 4.013203 2.610366 2.617274 3.078681 4.801488 4.571246 5.484616 3.103917 2.489739 5.806183 0.000000 6.626957 6.153351 6.469945 3.950030 3.477212 3.529670 2.201709 4.813777 5.422193 2.173817 5.875334 1.105437 4.731551 2.828089 5.092398 4.238587 5.490776 2.728584 5.187532 5.813143 4.063940 5.132386 6.913928 4.090399 3.781018 3.814120 2.507519 4.890043 5.697281 6.167413 2.483042 2.505773 6.674221 1.776887 0.000000 4.954550 6.532726 7.066699 2.784187 4.228953 2.192242 3.506338 5.049973 2.855878 5.060324 4.383202 4.747335 1.106734 3.981626 2.178301 3.499480 6.331042 5.395955 4.682462 7.600122 6.245123 5.940694 8.371379 3.125663 4.393228 2.564509 3.742303 5.478706 2.962755 2.507205 5.317520 6.074148 5.014772 4.975866 5.652696 0.000000 5.251774 7.152579 6.392539 2.882774 4.296651 2.177089 2.730137 5.235920 3.652589 4.639156 4.943606 4.193336 1.109555 3.154305 2.189084 2.927765 6.656071 4.452582 4.131183 7.676064 5.339805 5.202501 7.585518 2.694142 4.783843 3.081566 2.509910 5.355112 4.133957 3.412470 4.601698 5.736140 5.833929 4.749997 4.850726 1.782651 0.000000 7.054015 7.561384 5.177665 4.225754 5.245776 2.866505 3.607729 6.488178 4.665136 5.712384 6.172982 4.787180 2.169851 3.184620 1.110319 2.156499 7.529422 4.390898 2.916704 8.769796 4.830244 4.221008 6.528129 4.815088 5.049555 2.575659 4.287920 7.062625 4.350903 4.696796 6.229899 6.582801 6.684496 4.632635 5.539589 2.427205 3.086030 0.000000 7.377356 8.671578 4.916081 4.760036 6.028383 3.492252 3.963376 7.185486 5.309757 6.348221 6.814624 5.435557 2.191815 3.399930 1.106893 2.164760 8.438180 4.544410 2.689300 9.589754 4.837402 4.068959 6.320174 4.966982 6.130995 3.740958 4.222938 7.532045 5.318314 5.064848 6.582867 7.345848 7.494822 5.600912 6.023919 2.575079 2.477211 1.771791 0.000000 0.990713 4.683628 11.581906 3.802474 4.292666 5.180039 6.246804 3.294238 2.777082 5.524830 2.028913 6.548864 5.484711 7.605642 6.981899 7.892179 4.257407 8.810679 9.268538 5.223025 10.072471 10.273860 12.695109 3.631310 4.841968 5.639949 6.059289 3.302433 3.559721 2.531030 5.404580 6.151733 2.367322 7.001960 7.431438 4.978371 5.469904 7.201200 7.470159 0.000000 8.191519 7.987697 4.644649 5.215703 5.181559 4.255398 2.772551 6.627817 6.690865 4.103780 7.465174 2.693836 4.967840 2.176297 4.754414 3.434459 7.420922 1.095155 3.886023 7.840871 2.151690 3.413660 4.938243 5.321807 5.378530 4.498870 3.071642 6.722880 6.882883 7.253209 4.309599 4.529948 8.288061 2.985137 2.038351 6.034696 5.031963 5.282923 5.502460 8.891215 0.000000 9.450321 10.052703 2.555868 6.445883 7.363439 4.939683 4.767158 8.768250 7.274542 7.288019 8.717979 5.967494 4.203701 3.456971 2.720632 2.181699 9.854397 3.886881 1.095973 10.883443 3.425208 2.158473 4.015642 6.739954 7.311077 4.922820 5.211720 9.144055 7.148010 7.277721 7.629909 8.114642 9.382897 5.919421 6.236464 4.855022 4.516077 2.944601 2.514871 9.685256 4.981661 0.000000 4.071642 3.117635 12.578065 5.281476 4.160029 6.635496 6.863648 2.913749 5.311029 4.486308 3.951164 6.023002 7.859254 8.359866 9.151614 9.334867 2.158753 8.994928 10.687382 1.107521 10.398602 11.176705 13.276113 5.281616 4.591174 6.873145 6.806074 2.634883 5.793601 6.083979 4.422093 4.132961 4.082365 6.358945 6.496979 7.940194 7.957395 9.351144 10.031596 4.906170 8.514050 11.485475 0.000000 4.777655 3.197692 11.307841 4.804991 3.418006 5.889858 5.802828 2.821825 5.281887 3.240420 4.298759 4.695536 7.281417 7.204997 8.398558 8.325528 2.172696 7.647679 9.601534 1.106759 9.027097 9.924130 11.886554 4.901237 3.796658 6.073421 5.843281 2.672813 5.684350 6.209818 3.316250 2.596429 4.634387 4.987606 5.021458 7.579378 7.428135 8.613323 9.356816 5.720636 7.059318 10.486360 1.774671 0.000000 5.281524 2.579457 12.554761 5.796028 4.400806 6.933585 7.116192 3.535321 5.863305 4.648003 4.683651 6.022288 8.319204 8.495766 9.429398 9.503700 2.170869 9.018419 10.787993 1.101059 10.369251 11.188643 13.179783 6.093388 4.426592 6.904041 7.312777 3.727998 6.041588 6.812007 4.949348 3.976360 4.585182 6.062304 6.481784 8.439360 8.618090 9.466268 10.413016 6.079207 8.498867 11.608293 1.802759 1.808599 0.000000 10.372744 10.192861 2.800660 7.254572 7.434650 6.000956 4.743935 8.940573 8.627854 6.508388 9.617974 5.015557 6.267036 3.461694 5.466086 3.939446 9.747750 2.172516 3.445907 10.248853 1.094016 2.195217 2.596350 7.403362 7.491998 6.091562 5.069791 9.099638 8.688198 9.056917 6.745280 6.927119 10.404302 5.038908 4.477762 7.315895 6.355412 5.903242 5.911540 10.976712 2.462245 4.341002 10.954609 9.487958 10.860641 0.000000 12.206871 12.382076 2.133995 9.108658 9.532602 7.747575 6.660406 11.029249 10.398569 8.718073 11.537904 7.232052 7.607227 5.220802 6.531308 5.145831 11.951782 4.229358 4.091650 12.523842 2.877225 2.777173 1.107877 9.183797 9.611882 7.875129 6.859612 11.163812 10.454385 10.649907 8.872255 9.234455 12.345824 7.288211 6.763783 8.588139 7.591132 6.982423 6.599538 12.711946 4.731890 4.513110 13.182351 11.782070 13.180021 2.388084 0.000000 12.280266 11.907836 2.133733 9.061914 9.327894 7.649738 6.666810 10.880876 10.278657 8.580705 11.418070 7.035637 7.692003 5.213484 6.522544 5.141082 11.636428 4.224505 4.088615 12.261266 2.873413 2.772856 1.107899 9.347601 9.201416 7.522680 7.141096 11.173481 10.157136 10.649139 8.951628 8.978413 12.107016 6.816067 6.650979 8.618528 7.928640 6.703753 6.771029 12.796985 4.730212 4.513512 13.036493 11.571905 12.799837 2.388952 1.808727 0.000000 13.166222 13.196043 2.048364 9.995514 10.488285 8.526955 7.671499 12.020502 11.141729 9.847685 12.397098 8.314622 8.252888 6.145994 6.949000 5.735079 12.911635 5.366406 4.433980 13.618764 3.963039 3.330014 1.100075 10.204928 10.421705 8.481527 8.030121 12.282849 11.047964 11.353197 10.135587 10.374610 13.116360 8.192647 8.002106 9.114003 8.392371 7.180201 6.909050 13.593121 6.035086 4.486893 14.332601 12.959712 14.229585 3.690100 1.804674 1.804858 0.000000 C20H26O3 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 0 288.2121999999998 AuxInfo=1/0/N:20,23,15,21,13,18,12,10,19,9,17,16,22,14,7,6,5,4,11,8,2,1,3/CRV:4.3,6.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:49OO1OCCCCCCCCCCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s5;s1s8s9;s7s10;s6;s7;s13;s14s15;s2s8;s14;s16;s17;s18;s3s19s21;s3;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s1;s18;s19;s20;s20;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6718894 0.1067432 0.0967285 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= 18145 NPrTT= 91512 LenC2= 15278 LenP2D= 47932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.20D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.63444438242 -1001.69809381915 -0.063649436733 -1001.96594804188 -0.267854222733 -1001.97103974552 -0.005091703638 -1002.06680397179 -0.095764226272 -1002.07569556623 -0.008891594442 -1002.07611454733 -0.000418981097 -1002.07630847885 -0.000193931518 -1002.07631832000 -0.000009841155 -1002.07634912681 -0.000030806808 -1002.07635852337 -0.000009396553 -1002.07635676502 0.000001758350 -1002.07635876650 -0.000002001488 -1002.07635882932 -0.000000062815 -1002.07635883122 -0.000000001896 -1002.07635883124 -0.000000000028 -1002.07635883124 0.000000000008 -1002.07635883 17 9.970125809596e+02 -6.195925182203e+03 2.266123513369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.57D+02 1.08D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.18D+02 3.33D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.16D-01 4.82D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.82D-04 1.56D-03. 79 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.73D-08 7.81D-06. 5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.59D-12 9.98D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.85D-15 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 675 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.807 -4.992 211.641 5.108 11.557 151.023 423.747 -5.809 377.612 12.859 35.096 302.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8293.700S Thu Nov 2 12:38:13 2017 -18.78611 -18.75769 -18.75159 -9.98592 -9.95560 -9.94965 -9.94728 -9.90711 -9.90447 -9.90425 -9.90325 -9.90067 -9.89882 -9.89796 -9.89771 -9.89770 -9.89665 -9.89605 -9.89496 -9.89340 -9.89246 -9.89086 -9.89032 -0.96105 -0.94653 -0.92296 -0.78896 -0.77256 -0.73548 -0.71397 -0.69213 -0.68421 -0.67206 -0.65426 -0.64157 -0.62603 -0.61453 -0.56675 -0.55131 -0.54053 -0.53161 -0.51514 -0.50771 -0.49307 -0.46893 -0.46274 -0.44650 -0.43294 -0.42518 -0.41562 -0.41046 -0.40970 -0.40785 -0.39786 -0.39167 -0.38707 -0.38024 -0.37516 -0.37213 -0.36824 -0.36309 -0.35335 -0.34534 -0.33963 -0.33097 -0.32420 -0.32243 -0.31980 -0.31303 -0.31102 -0.30755 -0.29807 -0.29437 -0.28824 -0.28594 -0.27768 -0.27386 -0.26696 -0.25957 -0.25391 -0.24620 -0.21590 -0.21136 -0.19653 -0.18235 -0.06250 -0.03245 -0.01689 0.04020 0.04822 0.07304 0.07437 0.08513 0.08802 0.09196 0.09445 0.09980 0.10541 0.11034 0.11526 0.11871 0.12633 0.12861 0.13128 0.13841 0.14143 0.14431 0.14740 0.15318 0.15615 0.16052 0.16419 0.16667 0.17043 0.17223 0.17757 0.17953 0.18329 0.18934 0.19154 0.19639 0.19934 0.20152 0.21312 0.21642 0.22245 0.22521 0.23156 0.23455 0.23858 0.24112 0.24791 0.25395 0.26353 0.26832 0.26872 0.27885 0.28427 0.29075 0.29222 0.29772 0.30326 0.31166 0.31616 0.31882 0.32490 0.32925 0.33261 0.34522 0.34990 0.35549 0.35923 0.36312 0.37140 0.37747 0.38636 0.39066 0.39366 0.40519 0.40730 0.41540 0.42046 0.42386 0.42688 0.43324 0.43736 0.44010 0.44682 0.45311 0.45948 0.46930 0.47385 0.48301 0.48368 0.49088 0.49525 0.50956 0.51213 0.52327 0.52877 0.53809 0.54684 0.55348 0.56175 0.56944 0.58484 0.58724 0.60119 0.61958 0.62642 0.63609 0.64820 0.67341 0.69179 0.71957 0.72244 0.73533 0.74808 0.76155 0.77208 0.79498 0.79545 0.80308 0.80606 0.82487 0.83788 0.85743 0.85979 0.86686 0.87463 0.88237 0.90630 0.92543 0.93415 0.94463 0.94949 0.96582 0.96920 0.99288 1.00381 1.01152 1.01785 1.02529 1.03241 1.04552 1.04980 1.05176 1.07891 1.09157 1.09428 1.09646 1.10685 1.11580 1.13149 1.14313 1.14673 1.15875 1.17718 1.17976 1.20756 1.21944 1.23841 1.24636 1.25792 1.27359 1.29449 1.32211 1.35031 1.35703 1.39775 1.45483 1.47131 1.49637 1.58099 1.60292 1.62535 1.71750 1.77157 1.79596 22.33408 22.44980 22.51616 22.52255 22.55832 22.57784 22.58458 22.60994 22.62346 22.63566 22.64571 22.67372 22.69856 22.70389 22.71724 22.72778 22.73928 22.75725 22.76936 22.81587 41.51914 41.55043 41.56505 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 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 -0.458551 -0.215831 -0.268128 -0.119292 -0.108874 -0.080426 -0.160692 -0.194104 -0.605601 -0.505814 -0.137594 -0.477694 -0.510446 0.257321 -0.581153 0.303260 0.136446 -0.373349 -0.549505 -0.793950 -0.416163 0.319664 -0.535883 0.242069 0.254172 0.225093 0.209625 0.273203 0.224563 0.228314 0.205002 0.201703 0.243299 0.221310 0.198068 0.215818 0.217008 0.223062 0.227070 0.336979 0.215802 0.254840 0.248705 0.240458 0.251277 0.238202 0.218528 0.219229 0.242963 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 -0.121572 -0.215831 -0.268128 0.122777 0.145298 0.144667 0.048933 0.079099 -0.152724 -0.099109 0.105705 -0.058316 -0.077620 0.257321 -0.131022 0.303260 0.136446 -0.157547 -0.294665 -0.053510 -0.177962 0.319664 0.144837 0.00000 5.89815819e-01 -2.51378694e-01 -7.31179560e-01 2.99806989e+02 -4.99206559e+00 2.11640653e+02 5.10832143e+00 1.15572605e+01 1.51022531e+02 -5.3491 -0.0009 -0.0008 -0.0007 5.7044 7.3537 23.4303 28.0636 42.1514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4175 28.0322 42.1477 57.8604 71.8236 88.5938 97.3304 124.7466 154.7347 165.8614 169.0947 189.4431 214.4836 217.3686 239.8050 244.1188 260.6296 292.9147 303.4135 316.7348 335.1985 361.2106 387.3614 402.8386 420.7732 441.2876 443.5257 457.5545 486.7454 496.2407 510.6509 538.0782 553.3307 577.7714 586.1249 619.1270 622.8157 667.4275 710.1855 718.8833 775.7347 808.4849 817.7552 833.8547 848.6600 852.1829 876.4024 890.4740 892.3017 907.3226 926.4747 931.3484 952.0705 966.2346 979.3473 991.7907 999.3801 1007.2651 1018.6363 1036.5987 1049.2608 1064.3954 1082.9644 1093.6144 1101.3417 1111.2458 1115.4247 1127.1571 1142.1412 1145.0638 1146.0848 1159.6038 1166.4862 1180.4335 1183.5809 1186.4365 1199.2804 1208.3371 1226.2713 1232.6235 1241.6360 1251.8610 1260.1867 1273.8932 1278.0830 1283.7274 1298.3164 1303.0855 1312.5893 1317.0934 1323.0400 1327.7706 1332.6567 1339.1298 1354.8082 1356.1610 1365.3444 1367.1506 1371.7139 1377.1519 1422.0318 1436.5038 1442.6733 1450.4176 1453.3833 1455.7710 1461.0964 1465.1044 1465.3305 1470.4013 1474.0973 1493.9268 1576.1581 1624.0989 1624.3401 2902.9027 2930.8450 2940.3285 2954.1736 2955.5005 2958.6635 2962.7627 2972.5870 2975.9791 2977.4029 2982.7738 3006.5802 3014.6059 3020.7850 3022.7056 3036.6601 3041.4845 3045.7341 3056.8166 3057.8791 3119.9102 3121.1741 3131.9985 3137.4968 3160.0459 3561.4680 4.6131 4.2756 3.9668 3.5726 3.7350 5.1026 3.7741 3.8696 1.0481 3.2451 3.3841 3.5673 2.1743 1.9696 3.1156 2.0328 2.3613 2.2886 1.4000 3.0712 2.9891 4.2474 3.5924 3.6520 3.3906 2.9072 3.1840 3.4676 2.8602 3.1211 2.9108 3.8533 3.3052 3.2776 3.6730 2.5630 3.3388 3.6609 4.7539 3.3571 2.2019 1.6393 2.4845 2.1259 2.2300 2.0670 3.3289 2.0383 2.5913 2.5187 2.1596 1.3944 2.3339 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