Gaussian 09 GINC-KIMIK2079 CBGUSER 000282425 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.28829999999977 0 1 AuxInfo=1/0/N:23,28,25,27,24,19,26,20,22,21,17,15,16,11,6,4,8,14,18,13,7,2,12,10,9,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,28.1/rA:52O1CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s5;s7;s9;s10;s1s8;s9;s11s13;s10;s12;s15;s13;s12;s18s19;s14;s17;s20s24;s18;s21;s26s27;s2;s3;s4;s4;s6;s6;s8;s8;s11;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25974.inp" -scrdir="/scratch/" chk=000282425.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 000282425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 27 27 28 14 3 4 8 29 5 9 30 6 31 32 7 10 7 33 34 11 14 35 36 12 15 13 17 16 37 18 21 16 20 23 19 38 39 24 40 22 26 22 41 25 42 27 43 44 45 46 47 25 48 49 28 50 28 51 52 1.21 1.5548 1.5351 1.5414 1.1219 1.5154 1.5193 1.1265 1.5302 1.1092 1.1094 1.3811 1.4434 1.5048 1.1106 1.1111 1.4331 1.5124 1.11 1.1092 1.4418 1.3768 1.419 1.4326 1.3675 1.0892 1.4201 1.4321 1.4316 1.4307 1.5057 1.4233 1.0915 1.089 1.3729 1.091 1.4311 1.4323 1.3707 1.0892 1.3722 1.0888 1.3721 1.0907 1.0882 1.0956 1.1007 1.0978 1.4238 1.089 1.0882 1.3716 1.0891 1.4248 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 9 2 2 2 6 6 31 3 3 7 4 4 4 7 7 33 5 5 6 2 2 2 14 14 35 3 3 12 5 5 13 7 7 16 9 9 18 10 10 16 1 1 8 9 9 19 11 11 13 10 10 24 12 12 22 15 15 22 13 13 25 12 12 27 18 18 19 14 14 14 45 45 46 17 17 25 20 20 24 18 18 28 21 21 28 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 8 29 8 29 29 5 9 30 9 30 30 6 31 32 31 32 32 7 10 10 7 33 34 33 34 34 6 11 11 14 35 36 35 36 36 12 15 15 13 17 17 16 37 37 18 21 21 16 20 20 8 23 23 19 38 38 13 39 39 24 40 40 22 26 26 22 41 41 25 42 42 27 43 43 19 44 44 45 46 47 46 47 47 25 48 48 24 49 49 28 50 50 28 51 51 27 52 52 110.2526 109.9753 108.5897 112.2743 107.9089 107.7185 112.8981 109.3537 107.2372 111.8947 106.9764 108.2456 112.4904 108.8 109.6634 109.9179 110.3119 105.4033 121.5613 118.6346 119.8038 113.969 109.0905 109.7292 109.661 108.6427 105.397 123.4175 120.1985 116.3738 113.0926 109.7074 109.9727 110.2581 108.5745 104.9098 119.5392 120.8784 119.5781 119.3385 122.6105 118.0506 120.909 118.5774 120.5136 118.9895 122.7285 118.282 119.4543 119.8847 120.6605 123.5602 121.4834 114.9559 121.1141 120.61 118.2746 120.2818 121.0095 118.7083 121.0789 119.0597 119.8554 119.7597 119.5653 120.6749 120.4414 118.5631 120.9955 120.5317 118.6046 120.8635 121.1135 118.6383 120.2482 120.1169 118.7921 121.091 112.7103 110.9202 111.2441 107.506 107.3517 106.8292 120.5079 120.7143 118.7771 119.9407 121.0976 118.9612 120.6159 118.5174 120.8667 120.3495 120.9028 118.7476 120.0734 121.0591 118.8675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 29 29 29 3 3 3 8 8 8 29 29 29 3 3 3 4 4 4 29 29 29 2 2 9 9 30 30 2 2 5 5 30 30 2 2 2 31 31 31 32 32 32 3 3 10 10 3 3 7 7 4 4 33 33 34 34 5 5 6 6 2 2 35 35 36 36 3 3 15 15 3 3 12 12 5 5 17 17 5 5 13 13 7 7 37 37 9 9 21 21 9 9 18 18 10 10 20 20 10 10 16 16 1 1 1 8 8 8 9 9 38 38 10 10 40 40 12 12 26 26 12 12 22 22 15 15 41 41 13 13 42 42 12 12 43 43 17 17 48 48 18 18 50 50 21 21 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 27 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 16 16 16 16 20 20 20 20 23 23 23 23 23 23 19 19 19 19 24 24 24 24 22 22 22 22 26 26 26 26 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 28 5 9 30 5 9 30 5 9 30 6 31 32 6 31 32 6 31 32 14 35 36 14 35 36 14 35 36 7 10 7 10 7 10 12 15 12 15 12 15 7 33 34 7 33 34 7 33 34 6 11 6 11 13 17 13 17 5 11 5 11 5 11 16 37 16 37 1 23 1 23 1 23 18 21 18 21 19 38 19 38 16 20 16 20 24 40 24 40 13 39 13 39 22 26 22 26 27 43 27 43 11 39 11 39 25 42 25 42 45 46 47 45 46 47 22 41 22 41 25 48 25 48 19 44 19 44 28 50 28 50 18 44 18 44 24 49 24 49 28 51 28 51 20 49 20 49 27 52 27 52 26 52 26 52 -47.0798 78.1885 -164.6547 77.2528 -157.479 -40.3221 -165.1082 -39.84 77.3169 58.1678 -63.8674 -178.6769 -64.831 173.1338 58.3243 176.6142 54.5791 -60.2304 172.1983 -64.259 50.6374 -64.647 58.8958 173.7921 54.0199 177.5627 -67.541 18.9542 -160.8182 -104.9263 75.3013 136.6823 -43.0901 86.494 -92.7533 -147.6592 33.0935 -30.0251 150.7275 -39.3494 -162.2718 82.7296 82.0503 -40.8721 -155.8708 -162.1412 74.9364 -40.0622 0.1302 -178.6626 179.9 1.1071 178.3287 -1.9288 -1.4478 178.2948 10.0308 -171.1337 132.6415 -48.5231 -112.6444 66.1911 -0.1716 179.8136 -179.0469 0.9382 -10.5927 169.6811 -133.8317 46.4421 111.7521 -67.9741 -179.1192 0.8829 0.138 -179.8599 179.2446 -1.1778 -0.0024 179.5752 0.857 -179.4024 -178.8973 0.8433 179.5666 -1.3302 -0.6877 178.4155 -0.427 179.7993 179.5881 -0.1856 -0.1502 179.8264 179.8477 -0.1757 -179.7981 0.1679 0.2041 -179.8299 0.068 179.8469 -179.6706 0.1083 -0.4081 179.7279 179.3294 -0.5346 -131.3383 -10.7352 108.026 48.3941 168.9972 -72.2416 -0.125 179.8266 -179.7122 0.2395 0.0812 179.7733 -179.0149 0.6772 0.0264 -179.9535 -179.95 0.0702 0.0215 -179.9069 179.9979 0.0695 0.1115 -179.9091 -179.839 0.1404 -0.2136 -179.9621 179.6473 -0.1012 -0.0753 179.8271 179.9592 -0.1384 0.3804 -179.8658 -179.3176 0.4362 0.1112 -179.8621 -179.9621 0.0646 -0.0853 179.8886 -179.9898 -0.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 20535 LenP2D= 63786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.93D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00152 0.00345 0.00536 0.00675 0.00905 0.01141 0.01278 0.01412 0.01545 0.01684 0.01693 0.01707 0.01725 0.01737 0.01819 0.01931 0.01939 0.01949 0.01971 0.01982 0.02013 0.02025 0.02030 0.02063 0.02087 0.02105 0.02107 0.02144 0.02164 0.02171 0.02203 0.02224 0.02269 0.02275 0.02370 0.02666 0.02919 0.03238 0.03655 0.04104 0.04594 0.04838 0.05018 0.05206 0.05314 0.05731 0.06080 0.06434 0.06990 0.07343 0.08236 0.08274 0.09663 0.09744 0.10997 0.12746 0.13356 0.14727 0.15429 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16010 0.16016 0.16112 0.16245 0.16982 0.17968 0.19563 0.22001 0.22002 0.22086 0.22333 0.22551 0.22732 0.23217 0.23455 0.23863 0.24184 0.24481 0.24631 0.24768 0.24968 0.25025 0.25103 0.26998 0.27565 0.28229 0.28712 0.29094 0.30448 0.30846 0.31074 0.31383 0.31520 0.31846 0.32406 0.32489 0.32548 0.32661 0.32725 0.32761 0.33517 0.33925 0.34146 0.34203 0.34668 0.34708 0.34898 0.34906 0.34924 0.34931 0.34944 0.34965 0.34977 0.35002 0.35018 0.35125 0.35357 0.36635 0.37249 0.37973 0.38727 0.38751 0.39391 0.39476 0.39913 0.40448 0.41007 0.41328 0.41990 0.43112 0.43762 0.45812 0.48379 0.48523 0.48678 0.49923 0.50158 0.50193 0.51492 0.93577 RFO step: Lambda=-9.24901851D-08. 1 2 3 0.00126401 0.00000175 0.00000000 0.00000113 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.38177 2.96305 2.92059 2.92244 2.08980 2.90055 2.91051 2.09646 2.91292 2.09014 2.08618 2.65940 2.74364 2.88350 2.09360 2.09933 2.71508 2.89493 2.09367 2.10466 2.74080 2.64694 2.73872 2.71524 2.62591 2.07391 2.74487 2.71686 2.70971 2.70855 2.88315 2.69895 2.06954 2.07232 2.64169 2.06718 2.70894 2.71109 2.63369 2.07020 2.63821 2.07287 2.64006 2.06846 2.07219 2.08837 2.08115 2.09399 2.70069 2.07060 2.07029 2.63689 2.07274 2.70158 2.07046 2.07011 1.91298 1.92774 1.89271 1.97204 1.88101 1.87485 1.95275 1.93383 1.85679 1.97739 1.86245 1.87320 1.94482 1.88645 1.91943 1.91485 1.92995 1.86616 2.11823 2.08019 2.08475 1.98711 1.91782 1.91978 1.90604 1.89135 1.83542 2.14235 2.09219 2.04838 2.00575 1.95365 1.91162 1.90614 1.84935 1.82585 2.09719 2.11212 2.07359 2.09086 2.13919 2.05313 2.12318 2.06483 2.09518 2.08063 2.14833 2.05422 2.07780 2.09217 2.11321 2.13438 2.11910 2.02967 2.12689 2.07763 2.07857 2.09742 2.10750 2.07826 2.11847 2.08996 2.07456 2.08840 2.08669 2.10810 2.09873 2.08349 2.10095 2.11064 2.07009 2.10246 2.12064 2.08910 2.07343 2.09810 2.07660 2.10848 1.94670 1.92636 1.90611 1.92344 1.86727 1.89219 2.10467 2.09091 2.08758 2.08719 2.10321 2.09277 2.11370 2.06837 2.10111 2.10229 2.09339 2.08750 2.08882 2.10256 2.09181 -0.88171 1.34325 -2.90934 1.30208 -2.75615 -0.72555 -2.93095 -0.70599 1.32461 1.08172 -1.02353 -3.05497 -1.07628 3.10165 1.07021 3.13827 1.03302 -0.99842 2.97740 -1.11831 0.89854 -1.15594 1.03153 3.04839 0.91627 3.10374 -1.16259 0.36135 -2.77434 -1.84003 1.30746 2.38555 -0.75015 1.34675 -1.76882 -2.72503 0.44258 -0.67368 2.49393 -0.72331 -2.86745 1.40315 1.36520 -0.77894 -2.79153 -2.86378 1.27527 -0.73732 -0.00646 -3.12249 3.12922 0.01320 3.11487 -0.02893 -0.02095 3.11845 0.18632 -2.98023 2.33689 -0.82967 -1.95579 1.16083 0.00070 -3.14136 -3.11668 0.02444 -0.24868 2.90135 -2.46067 0.68936 1.86456 -1.26859 -3.11544 0.02903 0.00071 -3.13801 3.11002 -0.04689 -0.00590 3.12038 0.01489 -3.12966 -3.12461 0.01402 3.13054 -0.03246 -0.01320 3.10698 -0.00684 3.13952 3.13522 -0.00160 0.00471 -3.13645 -3.13960 0.00243 3.13472 -0.01003 -0.00404 3.13439 -0.00110 3.13580 -3.13970 -0.00280 -0.00480 3.13874 3.13377 -0.00587 -2.45352 -0.30916 1.76943 0.67971 2.82407 -1.38053 0.00562 -3.14086 -3.12064 0.01607 0.00296 3.13764 -3.11741 0.01727 -0.00511 3.14012 3.13604 -0.00191 -0.00048 3.14106 3.14154 -0.00010 0.00006 3.13794 -3.13660 0.00129 -0.00578 -3.14109 3.13383 -0.00148 0.00367 -3.14149 -3.13480 0.00323 0.00680 -3.14103 -3.12789 0.00746 0.00000 -3.14082 -3.14154 0.00083 -0.00157 3.13925 -3.13961 0.00122 -0.00010 -0.00004 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00007 0.00004 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00040 -0.00046 -0.00009 0.00005 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00005 -0.00006 -0.00003 0.00005 -0.00002 -0.00004 -0.00002 0.00006 0.00016 -0.00027 0.00012 -0.00003 0.00001 0.00003 0.00001 -0.00006 0.00005 0.00007 -0.00003 -0.00004 -0.00003 0.00000 0.00003 0.00002 0.00006 -0.00008 0.00005 0.00002 -0.00007 0.00003 -0.00003 0.00000 0.00003 0.00007 -0.00010 0.00058 -0.00019 0.00004 -0.00012 0.00007 -0.00041 -0.00004 -0.00005 0.00008 -0.00001 -0.00009 0.00009 0.00000 0.00005 -0.00005 -0.00002 -0.00004 0.00006 0.00001 -0.00008 0.00008 -0.00046 -0.00055 -0.00040 -0.00035 -0.00044 -0.00029 -0.00011 -0.00020 -0.00005 0.00014 0.00012 0.00026 0.00010 0.00007 0.00022 -0.00008 -0.00011 0.00004 -0.00009 -0.00054 -0.00101 -0.00018 -0.00064 -0.00111 -0.00022 -0.00067 -0.00115 0.00032 0.00026 0.00038 0.00032 0.00043 0.00037 -0.00016 -0.00015 -0.00029 -0.00028 -0.00041 -0.00039 0.00045 0.00043 0.00049 0.00038 0.00036 0.00043 0.00041 0.00038 0.00045 0.00036 0.00017 0.00042 0.00023 -0.00018 -0.00022 -0.00024 -0.00028 -0.00075 -0.00057 -0.00083 -0.00065 -0.00083 -0.00065 -0.00003 -0.00001 -0.00021 -0.00019 0.00357 0.00319 0.00393 0.00354 0.00442 0.00404 0.00010 0.00011 0.00009 0.00010 0.00008 0.00020 0.00009 0.00021 0.00005 0.00004 0.00008 0.00007 0.00000 0.00000 -0.00003 -0.00004 -0.00016 -0.00008 -0.00018 -0.00010 -0.00017 -0.00022 -0.00018 -0.00023 0.00016 0.00024 0.00016 0.00025 0.00015 0.00007 0.00016 0.00008 -0.00006 -0.00004 -0.00007 -0.00005 -0.00347 -0.00335 -0.00394 -0.00309 -0.00297 -0.00355 -0.00019 -0.00027 -0.00031 -0.00039 -0.00002 -0.00006 -0.00002 -0.00006 0.00008 -0.00003 0.00013 0.00001 0.00011 0.00012 0.00006 0.00008 0.00010 0.00022 0.00018 0.00030 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00007 -0.00006 -0.00001 0.00004 0.00003 0.00008 0.00007 0.00008 0.00007 0.00007 0.00005 -0.00015 -0.00013 -0.00020 -0.00018 2.38168 2.96293 2.92071 2.92229 2.08986 2.90058 2.91044 2.09652 2.91283 2.09016 2.08615 2.65933 2.74365 2.88345 2.09361 2.09933 2.71508 2.89468 2.09384 2.10463 2.74089 2.64685 2.73875 2.71524 2.62589 2.07389 2.74487 2.71684 2.70970 2.70852 2.88308 2.69896 2.06953 2.07231 2.64166 2.06719 2.70894 2.71107 2.63363 2.07020 2.63819 2.07286 2.64005 2.06846 2.07218 2.08831 2.08120 2.09397 2.70066 2.07058 2.07027 2.63688 2.07272 2.70155 2.07044 2.07011 1.91278 1.92780 1.89272 1.97220 1.88081 1.87502 1.95265 1.93387 1.85697 1.97737 1.86236 1.87322 1.94492 1.88633 1.91937 1.91489 1.93003 1.86612 2.11823 2.08019 2.08475 1.98712 1.91771 1.91984 1.90612 1.89134 1.83538 2.14235 2.09218 2.04839 2.00601 1.95347 1.91193 1.90577 1.84975 1.82539 2.09710 2.11217 2.07363 2.09088 2.13922 2.05308 2.12319 2.06488 2.09512 2.08061 2.14838 2.05420 2.07777 2.09215 2.11326 2.13454 2.11883 2.02979 2.12685 2.07763 2.07860 2.09743 2.10743 2.07831 2.11854 2.08993 2.07452 2.08837 2.08670 2.10812 2.09876 2.08355 2.10087 2.11068 2.07011 2.10239 2.12067 2.08908 2.07343 2.09813 2.07667 2.10838 1.94728 1.92617 1.90615 1.92332 1.86734 1.89178 2.10463 2.09087 2.08767 2.08718 2.10312 2.09287 2.11370 2.06842 2.10106 2.10227 2.09334 2.08756 2.08882 2.10248 2.09189 -0.88218 1.34270 -2.90974 1.30173 -2.75658 -0.72584 -2.93106 -0.70619 1.32456 1.08186 -1.02342 -3.05471 -1.07618 3.10172 1.07043 3.13819 1.03291 -0.99838 2.97732 -1.11885 0.89753 -1.15612 1.03090 3.04728 0.91605 3.10307 -1.16373 0.36167 -2.77408 -1.83965 1.30778 2.38597 -0.74978 1.34659 -1.76898 -2.72532 0.44230 -0.67409 2.49353 -0.72286 -2.86702 1.40364 1.36558 -0.77858 -2.79110 -2.86337 1.27566 -0.73687 -0.00610 -3.12231 3.12964 0.01343 3.11468 -0.02915 -0.02119 3.11817 0.18557 -2.98080 2.33606 -0.83032 -1.95663 1.16018 0.00067 -3.14138 -3.11689 0.02425 -0.24511 2.90454 -2.45674 0.69290 1.86898 -1.26456 -3.11534 0.02914 0.00080 -3.13791 3.11010 -0.04669 -0.00580 3.12059 0.01494 -3.12962 -3.12453 0.01409 3.13055 -0.03246 -0.01323 3.10694 -0.00701 3.13944 3.13505 -0.00169 0.00454 -3.13667 -3.13978 0.00220 3.13487 -0.00979 -0.00388 3.13464 -0.00096 3.13586 -3.13954 -0.00272 -0.00486 3.13870 3.13370 -0.00593 -2.45700 -0.31251 1.76549 0.67662 2.82111 -1.38408 0.00543 -3.14113 -3.12095 0.01568 0.00294 3.13758 -3.11743 0.01722 -0.00503 3.14009 3.13617 -0.00189 -0.00038 3.14118 -3.14158 -0.00002 0.00016 3.13816 -3.13642 0.00158 -0.00578 -3.14108 3.13382 -0.00148 0.00369 -3.14142 -3.13485 0.00322 0.00684 -3.14101 -3.12781 0.00752 0.00008 -3.14075 -3.14147 0.00087 -0.00172 3.13912 -3.13981 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000013 0.008412 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.134049e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 27 27 28 14 3 4 8 29 5 9 30 6 31 32 7 10 7 33 34 11 14 35 36 12 15 13 17 16 37 18 21 16 20 23 19 38 39 24 40 22 26 22 41 25 42 27 43 44 45 46 47 25 48 49 28 50 28 51 52 1.2604 1.568 1.5455 1.5465 1.1059 1.5349 1.5402 1.1094 1.5415 1.1061 1.104 1.4073 1.4519 1.5259 1.1079 1.1109 1.4368 1.5319 1.1079 1.1137 1.4504 1.4007 1.4493 1.4368 1.3896 1.0975 1.4525 1.4377 1.4339 1.4333 1.5257 1.4282 1.0952 1.0966 1.3979 1.0939 1.4335 1.4346 1.3937 1.0955 1.3961 1.0969 1.3971 1.0946 1.0966 1.1051 1.1013 1.1081 1.4291 1.0957 1.0955 1.3954 1.0968 1.4296 1.0956 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 4 4 8 2 2 2 5 5 9 2 2 2 6 6 31 3 3 7 4 4 4 7 7 33 5 5 6 2 2 2 14 14 35 3 3 12 5 5 13 7 7 16 9 9 18 10 10 16 1 1 8 9 9 19 11 11 13 10 10 24 12 12 22 15 15 22 13 13 25 12 12 27 18 18 19 14 14 14 45 45 46 17 17 25 20 20 24 18 18 28 21 21 28 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 4 8 29 8 29 29 5 9 30 9 30 30 6 31 32 31 32 32 7 10 10 7 33 34 33 34 34 6 11 11 14 35 36 35 36 36 12 15 15 13 17 17 16 37 37 18 21 21 16 20 20 8 23 23 19 38 38 13 39 39 24 40 40 22 26 26 22 41 41 25 42 42 27 43 43 19 44 44 45 46 47 46 47 47 25 48 48 24 49 49 28 50 50 28 51 51 27 52 52 109.6057 110.4516 108.4445 112.9894 107.774 107.4209 111.8843 110.8005 106.3865 113.296 106.7107 107.3262 111.4298 108.0859 109.9753 109.7129 110.5779 106.9232 121.3654 119.1862 119.4476 113.8529 109.8828 109.9953 109.2083 108.3664 105.1616 122.7476 119.8734 117.3636 114.9211 111.9359 109.5275 109.214 105.9599 104.6133 120.16 121.0156 118.808 119.7975 122.5666 117.6358 121.6492 118.306 120.0448 119.2116 123.0902 117.698 119.0494 119.8725 121.0778 122.2911 121.4156 116.2915 121.8618 119.0394 119.0932 120.1731 120.7508 119.0755 121.3793 119.7462 118.8634 119.6564 119.5587 120.785 120.2486 119.375 120.3758 120.9307 118.6073 120.4619 121.5039 119.6969 118.799 120.2122 118.9803 120.8071 111.5376 110.3723 109.2122 110.2047 106.9864 108.4144 120.5888 119.8004 119.6096 119.5872 120.5048 119.907 121.1063 118.5091 120.3846 120.4523 119.9422 119.6052 119.6804 120.4678 119.8518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 4 8 8 8 29 29 29 3 3 3 8 8 8 29 29 29 3 3 3 4 4 4 29 29 29 2 2 9 9 30 30 2 2 5 5 30 30 2 2 2 31 31 31 32 32 32 3 3 10 10 3 3 7 7 4 4 33 33 34 34 5 5 6 6 2 2 35 35 36 36 3 3 15 15 3 3 12 12 5 5 17 17 5 5 13 13 7 7 37 37 9 9 21 21 9 9 18 18 10 10 20 20 10 10 16 16 1 1 1 8 8 8 9 9 38 38 10 10 40 40 12 12 26 26 12 12 22 22 15 15 41 41 13 13 42 42 12 12 43 43 17 17 48 48 18 18 50 50 21 21 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 26 26 26 26 27 27 27 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 16 16 16 16 20 20 20 20 23 23 23 23 23 23 19 19 19 19 24 24 24 24 22 22 22 22 26 26 26 26 22 22 22 22 25 25 25 25 27 27 27 27 25 25 25 25 28 28 28 28 28 28 28 5 9 30 5 9 30 5 9 30 6 31 32 6 31 32 6 31 32 14 35 36 14 35 36 14 35 36 7 10 7 10 7 10 12 15 12 15 12 15 7 33 34 7 33 34 7 33 34 6 11 6 11 13 17 13 17 5 11 5 11 5 11 16 37 16 37 1 23 1 23 1 23 18 21 18 21 19 38 19 38 16 20 16 20 24 40 24 40 13 39 13 39 22 26 22 26 27 43 27 43 11 39 11 39 25 42 25 42 45 46 47 45 46 47 22 41 22 41 25 48 25 48 19 44 19 44 28 50 28 50 18 44 18 44 24 49 24 49 28 51 28 51 20 49 20 49 27 52 27 52 26 52 26 -50.5185 76.9624 -166.6929 74.6036 -157.9155 -41.5708 -167.9312 -40.4503 75.8944 61.978 -58.644 -175.037 -61.6665 177.7114 61.3184 179.8098 59.1877 -57.2053 170.5926 -64.0745 51.4828 -66.2303 59.1026 174.6599 52.4985 177.8315 -66.6113 20.7041 -158.9583 -105.4259 74.9118 136.6817 -42.9807 77.1631 -101.3462 -156.1329 25.3578 -38.5992 142.8915 -41.4428 -164.2927 80.3946 78.2199 -44.6299 -159.9427 -164.0824 73.0677 -42.2451 -0.3704 -178.9053 179.2911 0.7562 178.4687 -1.6573 -1.2003 178.6738 10.6756 -170.7549 133.8937 -47.5367 -112.0586 66.5109 0.0399 -179.9869 -178.5726 1.4005 -14.2486 166.2351 -140.9861 39.4975 106.8314 -72.685 -178.5013 1.6633 0.0407 -179.7948 178.1912 -2.6866 -0.3378 178.7843 0.8531 -179.3165 -179.027 0.8034 179.367 -1.8597 -0.7564 178.0169 -0.3922 179.8812 179.6351 -0.0915 0.2701 -179.7053 -179.8856 0.139 179.6061 -0.5749 -0.2317 179.5873 -0.0633 179.6679 -179.8916 -0.1604 -0.2749 179.8366 179.552 -0.3365 -140.5766 -17.7134 101.3806 38.9444 161.8076 -79.0984 0.3222 -179.9578 -178.7995 0.9205 0.1696 179.7736 -178.6143 0.9896 -0.293 179.9157 179.682 -0.1092 -0.0277 179.9694 -180.0028 -0.0057 0.0034 179.7908 -179.7137 0.0736 -0.3311 -179.9711 179.5554 -0.0847 0.21 -179.9943 -179.6106 0.1851 0.3897 -179.968 -179.215 0.4273 -0.0001 -179.9557 -179.9972 0.0473 -0.0898 179.866 -179.8862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 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0.00338 -0.02345 -0.01895 0.06609 -0.03537 -0.06667 0.05703 -0.00746 0.06080 0.05410 0.09499 -0.02364 -0.01042 0.00760 0.00147 0.01221 -0.00020 0.00336 0.00022 0.00095 0.00137 -0.00138 -0.00926 -0.00990 -0.00839 0.00098 -0.00153 0.00319 -0.00692 0.00458 0.04455 -0.00318 -0.10178 0.15015 -0.10827 0.36352 0.27887 0.60649 -0.11083 -0.33914 0.13730 -0.14957 -0.30375 -0.02330 -0.26007 -0.14445 -0.12827 -0.09195 0.12302 -0.12276 0.23178 0.18350 0.17128 -0.07095 -0.03122 -0.12485 -0.06107 -0.00392 -0.02504 -0.07504 0.25508 -0.05624 -0.20237 -0.02198 0.28742 -0.30089 -0.05192 -0.03150 -0.74656 -0.20890 0.20462 -0.46106 -0.09121 -0.22233 -0.39664 0.03117 -0.14189 0.30862 -0.08820 0.00065 0.31641 0.02072 0.21728 0.67432 -0.38121 0.01952 -0.12027 0.43866 0.08306 0.20491 -0.04040 -0.15483 -0.09270 0.52433 0.02840 0.95450 -0.44520 0.43092 0.71165 -0.54090 -0.03430 -1.49564 -1.14125 0.20628 -0.56736 1.10190 -0.43391 -0.26951 1.05500 -0.60721 -0.35162 0.45488 -0.29546 0.18878 -0.37018 0.61804 0.27363 -0.41903 -0.02209 -0.24887 -0.69631 -0.30965 0.39348 0.61803 0.12064 -0.18978 -0.34278 -0.21187 -0.02021 0.25707 -0.60236 -0.74605 0.78949 0.49591 0.71849 -1.18644 0.27142 0.59127 0.11413 -0.09156 0.07912 0.34964 0.15874 -0.51403 0.45085 -0.02611 0.42152 0.53635 -0.07958 0.21521 -0.55095 -0.11726 0.73020 -2.42653 0.20688 0.30568 0.26264 0.17581 -0.03470 0.56398 -0.08774 -0.12310 1.03934 -0.06216 -0.71968 1.10965 -0.38016 -0.39773 -0.21941 -0.47135 -0.08266 0.23686 -0.25979 0.20467 -0.07997 -0.06175 -0.29539 -0.57240 0.00728 0.61980 -0.30069 0.78906 0.75947 0.11053 -0.12514 -0.72926 -0.02260 -0.31819 -0.05119 0.10027 -0.17126 -0.32774 0.17324 0.16279 -0.17581 -0.81203 -0.45227 -0.88997 -0.46382 -2.27046 -0.67634 -0.78374 0.41756 -0.53499 1.65891 -0.02753 -0.85141 0.22649 1.01519 -0.22065 0.77810 -0.20712 0.85975 1.01790 0.09237 1.03837 1.08826 0.50308 0.18094 0.92935 0.69267 -1.76094 -0.27216 -0.87532 -0.52555 -0.03976 -0.05948 0.03706 0.04356 -0.08044 0.00860 0.03271 0.04248 -0.00926 -0.06972 -0.01756 -0.00349 0.00179 0.00414 0.00891 0.00505 -0.00499 0.00234 -0.01194 -0.03724 0.00577 0.08614 0.03630 0.03652 0.00959 0.02517 0.01695 -0.00151 0.00273 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.6950 -0.3639 1.3354 2.1883 -153.9101 -164.5117 -153.5139 -13.2444 5.7222 6.3129 3.4018 -7.1998 3.7980 -13.2444 5.7222 6.3129 5.4095 -62.6585 -6.8189 -54.4083 -65.6986 -2.0662 20.3384 -7.1890 40.9521 25.0514 -5941.2285 -5598.4716 -1813.3519 -24.3113 130.6982 -131.8650 102.7925 36.3041 40.8397 -1916.1400 -1349.1620 -1115.5163 -12.0350 -75.4682 -4.5956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:23,28,25,27,24,19,26,20,22,21,17,15,16,11,6,4,8,14,18,13,7,2,12,10,9,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,28.1/rA:52O1CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s5;s7;s9;s10;s1s8;s9;s11s13;s10;s12;s15;s13;s12;s18s19;s14;s17;s20s24;s18;s21;s26s27;s2;s3;s4;s4;s6;s6;s8;s8;s11;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1947140 0.1634804 0.1119359 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= 312 312 314 315 315 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 20415 LenP2D= 63262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.10D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 317 317 317 318 318 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1116.55200814338 -1116.67466748762 -0.122659344240 -1116.90506601201 -0.230398524398 -1114.99731022498 1.907755787037 -1116.71804312092 -1.720732895948 -1116.99069642408 -0.272653303152 -1117.00133568805 -0.010639263971 -1117.00168173929 -0.000346051240 -1117.00190237389 -0.000220634601 -1117.00190428567 -0.000001911782 -1117.00209480386 -0.000190518187 -1117.00213276489 -0.000037961033 -1117.00212711689 0.000005647998 -1117.00213340031 -0.000006283418 -1117.00213364613 -0.000000245822 -1117.00213364872 -0.000000002583 -1117.00213364885 -0.000000000136 -1117.00213364883 0.000000000021 -1117.00213364888 -0.000000000045 -1117.00213365 19 1.112350747252e+03 -7.597598979346e+03 2.867285336668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. -6.66875219e-01 -1.43155523e-01 5.25379488e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054805981 0.020666206 -0.048081180 0.009683342 0.001375562 0.005466311 0.003614165 0.000357605 0.009353372 0.008468118 0.006311816 -0.009307212 0.005966059 -0.005190868 0.010068943 0.001141089 0.008454545 -0.004602110 -0.012829256 0.006113530 -0.009381095 -0.004461179 -0.011431469 -0.005752982 0.001362674 0.002277712 0.015665103 0.010932494 0.002800871 0.001749204 0.006130497 0.008537854 -0.004227048 -0.008756508 0.007651868 0.004752098 -0.015811859 -0.004578193 -0.002645185 -0.047279847 -0.014786224 0.045193116 -0.002411806 -0.005954398 -0.015259083 -0.007264058 -0.012203052 0.006460234 0.010119192 0.014765707 -0.006134386 0.011944608 -0.010415899 -0.008622663 -0.013576349 0.003162018 -0.009539805 -0.007565694 0.009856288 -0.009512529 -0.015405738 0.005395968 -0.005372041 0.013752061 -0.003484819 0.006909290 -0.000609718 0.016058862 0.007095809 -0.004814677 -0.013612120 0.007912592 0.006323081 -0.011498730 0.010313131 -0.004935208 -0.004928814 -0.014375164 0.013689683 -0.002775762 0.008537238 0.007022672 0.004157100 0.014753869 -0.008953580 -0.001031630 0.000290021 -0.002152476 0.002459352 -0.011309493 -0.001092282 -0.000380606 0.002297088 -0.000702646 -0.003432476 0.000697737 -0.000880933 0.000452923 0.001877520 -0.000748029 -0.000051232 -0.000629930 0.000720600 0.002356332 0.002066302 0.000992390 0.001223532 0.001427482 -0.002549343 0.003239592 -0.003299531 -0.002681362 0.000205318 0.001139607 -0.005037197 -0.001372752 -0.000889383 0.001766622 -0.001192488 0.000967419 -0.000144964 -0.002029175 -0.004075022 -0.005136546 -0.001079183 -0.001063483 0.000892353 0.001849567 0.002787439 0.003590154 -0.003385810 -0.002613356 -0.001642041 -0.005105382 0.005163141 0.002289787 0.000810083 -0.001768129 -0.006175418 -0.001855978 -0.001983971 0.003306655 -0.002136628 0.002546113 -0.002888568 -0.003989396 0.001755862 0.003209368 -0.003036988 -0.002561104 0.000302767 0.002056465 0.004497129 0.004480868 -0.001656604 0.001262716 0.054805981 0.010420587 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.01571234654 -1117.01568357934 0.000028767206 -1117.01569343383 -0.000009854491 -1117.01591505383 -0.000221620005 -1117.01594143955 -0.000026385719 -1117.01592653917 0.000014900382 -1117.01594296394 -0.000016424766 -1117.01594384149 -0.000000877549 -1117.01594384255 -0.000000001059 -1117.01594384260 -0.000000000056 -1117.01594384264 -0.000000000042 -1117.01594384 11 1.111121218138e+03 -7.537863865948e+03 2.838148761658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. (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 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57.394789 105.845506 1.111121218138D+03 PT14428.800S 2018-04-24T22:17:26.000+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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13245 0.85921 0.97461 0.84599 1.02681 1.32128 1.05672 0.26279 0.40421 0.29094 1.17431 0.81397 0.71595 0.62859 0.91913 0.84004 0.85805 0.17202 -0.02624 -0.02806 1.17422 0.81380 0.70736 0.73442 0.87222 0.87723 0.90855 0.02109 0.07304 0.18231 1.17423 0.81413 0.71423 0.68158 0.86217 0.93605 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0.51475 0.23800 0.51113 0.22870 0.51139 0.25981 0.51293 0.26167 0.50858 0.22651 0.50778 0.25460 0.52042 0.23933 0.51808 0.22215 0.51974 0.24048 0.52049 0.22062 0.51971 0.25147 0.51997 0.23779 0.52169 0.24429 0.51965 0.23789 0.50975 0.25173 0.50673 0.23899 0.50662 0.25253 0.51950 0.24936 0.51980 0.24905 0.51942 0.23831 0.51971 0.25006 0.51944 0.24867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O C C C C C C C 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 -0.175010 -0.067762 -0.364238 -0.535724 0.163077 -0.581820 0.263654 -0.595511 0.420764 0.154099 -0.397009 0.118724 0.400355 0.227602 -0.416640 -0.510167 -0.371134 0.401942 -0.264293 -0.446876 -0.370604 -0.490009 -0.807488 -0.287147 -0.250593 -0.445793 -0.289849 -0.245161 0.259682 0.192200 0.247245 0.260165 0.228806 0.225400 0.264902 0.237625 0.240255 0.259772 0.239779 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13255 0.85915 0.97719 0.87055 1.02377 1.31134 1.02949 0.26352 0.42099 0.32354 1.17432 0.81398 0.71659 0.63605 0.92658 0.83341 0.85382 0.16376 -0.01546 -0.02134 1.17425 0.81382 0.70768 0.73992 0.86050 0.86897 0.91403 0.02844 0.06274 0.17095 1.17425 0.81414 0.71612 0.67816 0.85864 0.93708 0.87626 0.08242 0.24383 0.12602 1.17435 0.81360 0.74163 0.48545 0.88660 0.87078 0.82868 -0.07532 -0.00760 0.14747 1.17424 0.81416 0.71982 0.66148 0.88620 0.88284 0.91140 0.12751 0.17546 0.22375 1.17438 0.81378 0.74926 0.46020 0.90503 0.86039 0.81795 -0.15521 0.03258 0.07689 1.17426 0.81407 0.72265 0.68125 0.91883 0.86690 0.89693 0.22757 0.09065 0.19281 1.17439 0.81371 0.74965 0.43159 0.87874 0.81902 0.87691 -0.15330 0.06992 -0.04554 1.17434 0.81369 0.74787 0.50886 0.90341 0.87633 0.82711 -0.16315 0.00795 0.13981 1.17436 0.81399 0.74755 0.56792 0.90735 0.88176 0.83233 0.07162 0.16988 0.23141 1.17434 0.81370 0.74766 0.51231 0.89865 0.82874 0.87890 -0.07130 0.07289 0.00722 1.17434 0.81379 0.75336 0.45393 0.90503 0.87599 0.82940 -0.30400 0.00359 0.08413 1.17472 0.81388 0.79501 0.35353 0.77672 0.91407 0.73251 0.06431 0.06416 0.08695 1.17436 0.81394 0.75057 0.57515 0.92566 0.81522 0.87945 0.18905 0.16125 0.12123 1.17437 0.81395 0.74909 0.58824 0.92362 0.87391 0.81963 0.17720 0.19143 0.19427 1.17436 0.81393 0.75177 0.56167 0.93450 0.86886 0.81491 0.19286 0.09325 0.17586 1.17435 0.81378 0.75444 0.45158 0.90072 0.82308 0.88218 -0.15619 0.01513 -0.06524 1.17439 0.81410 0.75235 0.53682 0.90266 0.81679 0.89169 0.01301 0.18175 0.17893 1.17438 0.81398 0.75165 0.56373 0.92490 0.86596 0.82192 0.19035 0.13657 0.20099 1.17436 0.81395 0.75115 0.55106 0.91332 0.82883 0.87707 0.10218 0.22673 0.14183 1.17437 0.81398 0.75086 0.58169 0.91581 0.82437 0.87500 0.19511 0.21571 0.13458 1.17421 0.81427 0.72728 0.71858 0.91903 0.91167 0.90451 0.21946 0.19537 0.19353 1.17441 0.81408 0.75285 0.54089 0.90498 0.87817 0.82251 0.02656 0.14536 0.21457 1.17440 0.81413 0.75311 0.54076 0.90356 0.88194 0.82197 0.02281 0.16570 0.17164 1.17438 0.81398 0.75217 0.56495 0.89827 0.82542 0.88763 0.11859 0.22927 0.17697 1.17440 0.81408 0.75225 0.54293 0.89987 0.81597 0.89045 0.03516 0.17271 0.18003 1.17440 0.81414 0.75354 0.53749 0.91401 0.81405 0.87941 0.15166 0.14618 0.06110 0.51498 0.21565 0.51532 0.28444 0.51481 0.24533 0.51307 0.23707 0.51219 0.25991 0.51276 0.26331 0.50990 0.22287 0.50558 0.26145 0.51668 0.24905 0.51551 0.22876 0.51597 0.24766 0.51839 0.22859 0.51639 0.25796 0.51628 0.24537 0.51991 0.24212 0.51588 0.24536 0.50668 0.25873 0.50538 0.23878 0.50191 0.25936 0.51629 0.25701 0.51619 0.25614 0.51598 0.24619 0.51640 0.25744 0.51605 0.25521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O C C C C C C C 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 -0.212089 -0.081714 -0.341307 -0.506916 0.134349 -0.576863 0.264746 -0.585912 0.384900 0.163784 -0.398159 0.136898 0.410454 0.224155 -0.405886 -0.505712 -0.381971 0.406161 -0.262496 -0.444418 -0.380473 -0.481481 -0.777906 -0.274393 -0.250034 -0.441629 -0.277855 -0.245980 0.269366 0.200245 0.239863 0.249867 0.227905 0.223929 0.267223 0.232974 0.234272 0.255732 0.236369 0.253026 0.225650 0.238353 0.237964 0.238767 0.234585 0.255833 0.238733 0.226700 0.227669 0.237827 0.226158 0.228736 0.00000 -7.95547108e-01 -1.80018685e-01 4.68970111e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0221 -0.4576 1.1920 2.3915 -153.4682 -164.4888 -154.4445 -14.1442 5.0007 6.0911 3.9990 -7.0216 3.0227 -14.1442 5.0007 6.0911 7.4437 -63.3491 -5.5282 -64.0744 -68.3107 -3.2390 16.9284 -5.5986 33.0970 26.5513 -6303.4938 -5576.4847 -1790.3520 -62.2447 170.8085 -212.1874 -1.7891 57.8560 -36.5564 -2012.6088 -1428.7319 -1085.2004 -31.0447 -90.9763 -13.5470 0 -1117.0159438 9.234E-9 2.633E-5 2.9731473,-5.2204217,2.2472744,-10.5158479,3.7178842,4.5285887 C01 [X(C27H24O1)] -0.7955471 -0.1800187 0.4689701 @ -0.000089936 -0.000007092 0.000042629 -0.000035918 -0.000012545 0.000067624 0.000059738 0.000037404 -0.000012777 -0.000070691 -0.000009695 -0.000035581 -0.000027642 0.000031015 -0.000033343 0.000022844 -0.000029182 0.000001905 0.000022521 -0.000004484 0.000024949 0.000138487 0.000076981 -0.000027106 -0.000065866 -0.000020317 -0.000078041 0.000025017 0.000007452 -0.000002077 -0.000006777 -0.000005515 -0.000002163 0.000027089 0.000017311 0.000038166 -0.000021915 -0.000016801 0.000002616 0.000001649 -0.000018079 -0.000022942 -0.000003335 0.000028848 0.000051677 0.000006983 -0.000000039 0.000001138 -0.000028402 -0.000021195 0.000005333 0.000009850 0.000002164 0.000018354 0.000036457 -0.000002335 0.000003497 0.000017083 0.000001784 0.000003930 0.000017043 -0.000006122 -0.000010137 -0.000025931 -0.000003241 -0.000002316 0.000028596 -0.000096213 -0.000067658 0.000006282 0.000000036 0.000008464 0.000010658 -0.000001428 0.000006227 -0.000002317 0.000000193 -0.000007299 0.000011489 0.000002096 -0.000003636 -0.000012074 0.000016780 0.000014730 0.000016693 -0.000000308 -0.000021270 -0.000012500 -0.000015484 0.000017479 0.000016295 -0.000008981 -0.000000524 0.000006897 -0.000008101 -0.000005658 0.000005535 0.000006337 -0.000005462 -0.000002724 -0.000001398 0.000000405 -0.000039311 -0.000011311 0.000004652 -0.000039082 -0.000012628 -0.000001596 -0.000003242 -0.000016206 0.000001630 0.000006764 0.000006173 -0.000003106 0.000003490 0.000003919 -0.000001336 0.000004606 0.000002666 0.000004574 0.000007179 -0.000017076 0.000010972 0.000006855 -0.000007422 0.000008596 -0.000004611 0.000001174 0.000001112 -0.000006564 0.000006396 -0.000006928 -0.000013341 0.000038332 0.000004653 -0.000002208 0.000012367 -0.000000427 0.000001228 0.000020586 0.000013693 0.000008246 0.000010370 -0.000003220 -0.000006126 0.000006507 -0.000002637 0.000003299 0.000009029 0.000012074 -0.000010677 0.000003832 -0.000002868 0.000002319 0.000003444 -0.000010974 340.28829999999977 AuxInfo=1/0/N:23,28,25,27,24,19,26,20,22,21,17,15,16,11,6,4,8,14,18,13,7,2,12,10,9,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,28.1/rA:52O1CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s5;s7;s9;s10;s1s8;s9;s11s13;s10;s12;s15;s13;s12;s18s19;s14;s17;s20s24;s18;s21;s26s27;s2;s3;s4;s4;s6;s6;s8;s8;s11;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000282425 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C27H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.28829999999977 0 1 AuxInfo=1/0/N:23,28,25,27,24,19,26,20,22,21,17,15,16,11,6,4,8,14,18,13,7,2,12,10,9,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,28.1/rA:52O1CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s5;s7;s9;s10;s1s8;s9;s11s13;s10;s12;s15;s13;s12;s18s19;s14;s17;s20s24;s18;s21;s26s27;s2;s3;s4;s4;s6;s6;s8;s8;s11;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26917.inp" -scrdir="/scratch/" chk=000282425-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 000282425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 12 12 12 12 12 12 12 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 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 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000062 0.054411 0.020440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.677338e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2471.5779336236 328 768 328 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C27H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:23,28,25,27,24,19,26,20,22,21,17,15,16,11,6,4,8,14,18,13,7,2,12,10,9,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,28.1/rA:52O1CCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s5;s7;s9;s10;s1s8;s9;s11s13;s10;s12;s15;s13;s12;s18s19;s14;s17;s20s24;s18;s21;s26s27;s2;s3;s4;s4;s6;s6;s8;s8;s11;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1947140 0.1634804 0.1119359 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= 23436 NPrTT= 119976 LenC2= 20415 LenP2D= 63262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.10D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 310 311 313 314 315 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1116.58751373750 -1116.67215819947 -0.084644461968 -1116.88753630210 -0.215378102627 -1113.98487834231 2.902657959783 -1116.58973686385 -2.604858521534 -1116.99583956198 -0.406102698136 -1117.01428865569 -0.018449093704 -1117.01537218110 -0.001083525414 -1117.01592016254 -0.000547981432 -1117.01594304194 -0.000022879402 -1117.01594561029 -0.000002568355 -1117.01594999364 -0.000004383350 -1117.01599468695 -0.000044693305 -1117.01599253008 0.000002156871 -1117.01599486871 -0.000002338635 -1117.01599496605 -0.000000097337 -1117.01599496641 -0.000000000366 -1117.01599496654 -0.000000000125 -1117.01599496647 0.000000000068 -1117.01599496661 -0.000000000141 -1117.01599497 20 1.111120971324e+03 -7.537863228028e+03 2.838148328114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 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= 760000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 7.42D+02 1.08D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.60D+02 1.65D+00. 156 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 6.63D-01 4.60D-02. 156 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.99D-04 1.07D-03. 100 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 6.96D-08 2.85D-05. 9 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.00D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 5.54D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 736 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.156 1.147 286.980 28.898 16.182 250.539 657.463 5.813 526.551 99.608 45.390 544.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15895.800S 2018-04-24T23:24:32.000+02:00 -18.75699 -9.99352 -9.91616 -9.91501 -9.91413 -9.91384 -9.91378 -9.91318 -9.91266 -9.91232 -9.90820 -9.90721 -9.90632 -9.90575 -9.90569 -9.90534 -9.90466 -9.90439 -9.90436 -9.90419 -9.90344 -9.90292 -9.90281 -9.90249 -9.90119 -9.89928 -9.89879 -9.88622 -0.95246 -0.80206 -0.79150 -0.76651 -0.74494 -0.73691 -0.71303 -0.70228 -0.69448 -0.68048 -0.66932 -0.65965 -0.65393 -0.64345 -0.62243 -0.58052 -0.56104 -0.55968 -0.55195 -0.54645 -0.53420 -0.52160 -0.49104 -0.46829 -0.46512 -0.45825 -0.45406 -0.44687 -0.43754 -0.43165 -0.42748 -0.41928 -0.40778 -0.39987 -0.39576 -0.39019 -0.38697 -0.37924 -0.37497 -0.37021 -0.36801 -0.36705 -0.35950 -0.35628 -0.35306 -0.35030 -0.34532 -0.34017 -0.33607 -0.33123 -0.32486 -0.32042 -0.30871 -0.30333 -0.29773 -0.29667 -0.29260 -0.28869 -0.28120 -0.27636 -0.27396 -0.26539 -0.25005 -0.24263 -0.22054 -0.21517 -0.20139 -0.19123 -0.19052 -0.07064 -0.06770 -0.06509 -0.04332 -0.03727 -0.01047 -0.00270 0.04386 0.04852 0.06038 0.08110 0.09768 0.09854 0.10365 0.10776 0.10969 0.11650 0.11998 0.12293 0.12528 0.12825 0.12856 0.13202 0.13229 0.13518 0.13841 0.14091 0.14407 0.14699 0.15111 0.15347 0.16386 0.16682 0.17266 0.17950 0.18101 0.19337 0.19726 0.19870 0.20196 0.20702 0.20866 0.21375 0.21816 0.22196 0.22659 0.23144 0.23250 0.23720 0.23937 0.24645 0.24676 0.25407 0.25951 0.26358 0.26540 0.26860 0.27234 0.27617 0.28014 0.28765 0.29396 0.29717 0.30357 0.30829 0.31532 0.31810 0.32124 0.33185 0.33691 0.34187 0.34544 0.34699 0.35304 0.35518 0.35750 0.36009 0.36208 0.36487 0.37426 0.37503 0.38073 0.38192 0.38333 0.38611 0.38955 0.39179 0.39882 0.40033 0.40486 0.40830 0.41199 0.41633 0.41794 0.42301 0.42445 0.43231 0.43314 0.43393 0.44490 0.45011 0.45402 0.46139 0.46675 0.47175 0.47357 0.48745 0.49030 0.49313 0.49905 0.50156 0.51700 0.52655 0.52932 0.53206 0.54105 0.55207 0.56405 0.57284 0.57633 0.58574 0.58998 0.59333 0.60099 0.60343 0.61820 0.62794 0.63390 0.63806 0.64327 0.64754 0.65258 0.66598 0.67479 0.68225 0.69329 0.69987 0.70437 0.72688 0.73508 0.75050 0.77836 0.78404 0.80270 0.81771 0.82418 0.83445 0.85152 0.85551 0.86207 0.88012 0.89264 0.90164 0.91656 0.92673 0.94493 0.95593 0.95891 0.96143 0.97597 0.98056 0.99112 0.99501 1.00016 1.00570 1.01314 1.03056 1.03526 1.04875 1.06486 1.07861 1.08417 1.10498 1.11415 1.12405 1.13132 1.13880 1.14609 1.17349 1.18373 1.19037 1.20150 1.20779 1.21167 1.22847 1.23631 1.24810 1.27075 1.27838 1.28430 1.32658 1.34537 1.35426 1.37148 1.38204 1.44307 1.45293 1.47312 1.48667 1.51096 1.52101 1.55776 1.66517 22.29104 22.37749 22.44459 22.48060 22.48568 22.56557 22.57332 22.57816 22.59517 22.60410 22.61270 22.63534 22.64396 22.65437 22.67752 22.69057 22.69231 22.70762 22.71501 22.73069 22.75275 22.76305 22.77395 22.78193 22.78963 22.80982 22.83730 41.53124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O C C C C C C C 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 -0.212085 -0.081812 -0.340693 -0.507040 0.134220 -0.576821 0.264662 -0.585885 0.384830 0.163903 -0.398150 0.136838 0.410364 0.224146 -0.405983 -0.505697 -0.382065 0.406078 -0.262502 -0.444386 -0.380557 -0.481455 -0.777877 -0.274371 -0.250047 -0.441623 -0.277851 -0.245960 0.269359 0.200175 0.239883 0.249891 0.227919 0.223930 0.267204 0.232972 0.234264 0.255742 0.236369 0.253054 0.225669 0.238350 0.238013 0.238775 0.234580 0.255830 0.238724 0.226703 0.227684 0.237825 0.226174 0.228731 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 24 25 26 27 28 O C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.212085 0.187547 -0.140518 -0.017266 0.134220 -0.124973 0.264662 -0.085709 0.384830 0.163903 -0.163886 0.136838 0.410364 0.224146 -0.150241 -0.269328 -0.129010 0.406078 -0.036833 -0.206036 -0.142544 -0.242680 -0.048743 -0.047668 -0.022363 -0.203797 -0.051678 -0.017229 0.00000 7.94904579e-01 -1.66828639e-01 -4.74705857e-01 3.45156478e+02 1.14729921e+00 2.86979728e+02 2.88975619e+01 1.61824018e+01 2.50538517e+02 -8.7794 -0.0004 0.0004 0.0005 3.8513 10.7214 27.6601 30.3589 40.6724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5557 30.3275 40.6383 42.9235 50.0695 59.5891 80.4070 100.9223 123.4465 138.0895 156.6094 166.9294 181.3442 196.4192 216.3069 231.0133 249.1597 284.9088 317.8108 327.3293 380.4110 405.2861 415.9790 418.1352 438.8394 457.8365 470.0910 474.7907 483.5441 500.1117 507.2878 510.9415 525.1237 542.7650 556.4323 577.0945 606.9811 625.7565 646.9566 661.3640 667.1995 687.4172 730.4335 744.4030 754.6790 763.5189 784.6618 788.3567 793.1132 808.9660 813.6702 818.1051 829.0204 848.0887 856.2082 871.6248 878.4214 886.9868 897.2809 929.5118 947.2830 954.4961 958.7837 959.9054 977.1369 981.4486 988.2433 990.9159 993.9960 1000.8887 1007.9827 1012.9774 1034.4619 1035.1807 1079.9875 1088.3139 1096.0070 1125.7419 1148.5847 1152.6586 1161.2913 1164.8248 1172.8836 1174.9333 1177.8661 1182.5927 1201.5969 1205.2401 1225.1016 1229.2994 1234.5115 1235.8831 1255.2504 1268.6441 1279.5671 1283.9200 1302.2083 1317.2788 1343.0165 1352.8017 1362.5847 1368.8465 1373.3968 1377.5968 1404.7841 1406.6124 1415.6282 1422.7293 1427.8989 1430.2262 1440.2761 1442.3390 1454.4881 1454.8500 1459.7212 1473.1487 1481.7307 1515.4440 1516.1790 1579.9881 1588.4030 1598.9397 1606.3753 1630.8440 1631.7638 1632.6836 2941.3895 2949.9132 2964.6348 2978.9017 2997.4056 3008.5117 3013.5399 3028.8932 3064.6470 3065.5542 3109.1814 3118.6664 3119.0980 3119.7447 3121.9322 3130.8253 3132.1978 3135.9353 3137.3275 3147.5316 3150.8585 3155.9648 3163.1806 3164.9894 5.0288 5.3654 4.5166 3.7473 4.5831 4.0111 1.2337 2.4018 4.3753 4.0006 5.0233 5.4114 4.1608 4.1935 3.6485 3.0819 4.2249 3.2324 3.1196 2.4994 4.2715 3.8659 3.3637 3.2947 3.6918 2.2694 3.2193 3.3036 4.8377 3.8870 4.4388 5.0675 6.4483 3.9297 3.5708 3.9926 3.5731 4.3228 3.6738 4.1904 3.3750 5.3348 3.2914 1.3140 1.3873 3.1296 4.1953 2.1695 2.1579 2.0865 2.6148 2.2764 1.6775 2.2065 3.0123 2.9915 1.8146 2.0654 2.3105 1.4432 1.9503 1.7102 1.7588 1.4474 1.4181 2.3574 1.4031 1.3579 1.4437 2.2675 2.3219 2.6593 2.2666 2.2764 2.2192 2.4075 2.0325 2.2088 1.4382 1.4272 1.2763 1.4344 1.2647 1.1751 1.4145 1.2496 1.7028 1.6082 1.4712 1.7779 2.0490 1.9799 1.5885 1.5964 1.5561 1.3940 1.7024 1.6998 1.5907 1.5702 2.3057 1.2387 1.5189 1.9823 2.9952 3.1769 5.0234 3.3099 3.3011 1.1363 2.4961 1.0679 2.2327 1.1048 1.3935 1.6689 1.0903 3.5627 3.7125 7.7212 7.5834 5.2465 5.8059 6.5801 6.5525 7.5978 1.0668 1.0662 1.0812 1.0380 1.0751 1.0882 1.0804 1.0859 1.0952 1.1004 1.0862 1.1005 1.0864 1.0864 1.0858 1.0878 1.0890 1.0912 1.0971 1.0939 1.0943 1.0988 1.1001 1.0993 0.0022 0.0029 0.0044 0.0041 0.0068 0.0084 0.0047 0.0144 0.0393 0.0449 0.0726 0.0888 0.0806 0.0953 0.1006 0.0969 0.1545 0.1546 0.1856 0.1578 0.3642 0.3741 0.3429 0.3394 0.4189 0.2803 0.4192 0.4388 0.6664 0.5728 0.6730 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