Gaussian 09 GINC-KIMIK2033 CBGUSER 000216677 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.3787999999997 0 1 AuxInfo=1/0/N:12,26,24,25,19,23,7,8,22,20,13,17,9,10,15,5,6,21,14,11,18,16,3,4,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;s11;s11;s13;s1s14;s14;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11319.inp" -scrdir="/scratch/" chk=000216677.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216677 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 32 32 14 14 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 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 16 18 21 26 5 6 12 9 10 11 7 9 27 8 10 28 8 29 30 31 32 33 34 35 36 13 14 37 38 39 40 15 41 42 16 17 18 19 20 21 43 23 24 44 22 45 22 46 25 47 25 48 49 50 51 52 1.7637 1.7543 1.7586 1.806 1.5093 1.5076 1.4888 1.5012 1.5045 1.5055 1.5556 1.5502 1.1089 1.5556 1.551 1.1087 1.5434 1.0991 1.1022 1.1015 1.0993 1.1115 1.1128 1.1175 1.1103 1.5461 1.5259 1.1331 1.1014 1.0999 1.1021 1.4968 1.1141 1.1132 1.395 1.416 1.4 1.4051 1.408 1.3872 1.0973 1.3948 1.3968 1.0891 1.3906 1.0935 1.4025 1.09 1.3982 1.0905 1.4005 1.0893 1.0877 1.0985 1.0948 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 21 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 5 5 33 4 4 4 6 6 35 4 4 4 13 13 14 3 3 3 38 38 39 11 11 11 15 15 41 11 11 16 13 13 18 1 1 14 14 14 21 1 1 15 15 15 24 16 16 22 2 2 17 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 50 50 51 1 2 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 26 6 12 12 10 11 11 7 9 27 9 27 27 8 10 28 10 28 28 8 29 30 29 30 30 7 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 13 14 37 14 37 37 38 39 40 39 40 40 15 41 42 41 42 42 16 17 17 18 19 19 14 20 20 21 43 43 15 23 23 24 44 44 22 45 45 17 22 22 21 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 105.0828 105.0053 100.3247 113.2314 113.2567 112.7765 113.5486 111.3531 106.1676 105.1721 111.7338 111.45 112.2352 109.8217 106.2476 105.0013 111.8524 111.3505 112.2136 109.9055 104.4085 111.2664 111.0352 111.7893 111.283 107.1319 104.3658 111.2948 111.1783 111.2182 111.7537 107.1072 111.2927 107.1635 113.1971 109.7505 108.144 107.1843 111.4077 112.5399 107.1229 108.4486 109.3967 107.826 106.7623 114.8619 107.7758 117.5228 104.3057 104.7048 108.892 115.1294 108.6699 108.3283 107.2784 108.2718 115.2562 107.1366 109.0543 109.5437 110.255 105.0639 127.8676 114.7755 117.3423 119.9564 121.5538 118.4829 126.7779 111.7699 121.3736 121.2429 118.6828 120.0674 118.5383 119.4275 121.9441 120.0811 119.6215 120.2944 120.6045 120.132 119.259 122.8928 116.1992 120.9016 118.5089 120.4182 121.0683 118.984 120.6844 120.3316 120.568 119.7316 119.7005 119.9365 119.9984 120.0649 107.5558 111.856 112.6301 108.358 107.6929 108.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 26 26 21 21 21 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 3 3 3 9 9 9 27 27 27 3 3 3 7 7 7 27 27 27 3 3 3 10 10 10 28 28 28 3 3 3 8 8 8 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 14 14 14 37 37 37 4 4 13 13 37 37 11 11 41 41 42 42 11 11 17 17 11 11 16 16 13 13 19 19 13 13 18 18 1 1 14 14 14 14 43 43 1 1 15 15 15 15 44 44 16 16 45 45 2 2 17 17 18 18 47 47 19 19 48 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 16 16 18 18 21 21 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 14 20 15 23 17 22 50 51 52 7 9 27 7 9 27 8 10 28 8 10 28 38 39 40 38 39 40 5 33 34 5 33 34 6 35 36 6 35 36 13 14 37 13 14 37 8 29 30 8 29 30 8 29 30 4 33 34 4 33 34 4 33 34 7 31 32 7 31 32 7 31 32 4 35 36 4 35 36 4 35 36 6 31 32 6 31 32 6 31 32 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 18 19 18 19 18 19 1 20 1 20 21 43 21 43 1 23 1 23 24 44 24 44 22 45 22 45 2 22 2 22 25 47 25 47 25 48 25 48 21 46 21 46 20 46 20 46 24 49 24 49 23 49 23 49 49.6537 -133.5623 -63.8644 119.5204 -26.1454 154.7718 -158.9121 82.2181 -40.407 41.2143 -77.0223 163.8783 -79.7806 161.9827 42.8834 -41.2007 76.8786 -163.9623 79.7762 -162.1446 -42.9855 178.1212 56.2754 -65.3276 64.7448 -57.1011 -178.704 -45.1576 -165.1548 76.8907 -173.0207 66.9822 -50.9723 45.2093 -76.8454 164.816 174.2156 52.1609 -66.1777 -95.7846 36.3961 152.6501 135.62 -92.1994 24.0546 -25.8584 94.8886 -145.8796 88.1382 -151.1148 -31.883 -148.2047 -27.4577 91.774 61.8768 -179.6695 -63.0542 -52.7381 65.7155 -177.6692 -177.7536 -59.2999 57.3153 25.8004 145.8541 -94.8316 -87.9901 32.0636 151.3779 148.3339 -91.6124 27.702 -61.8492 62.5411 179.9016 52.7177 177.1079 -65.5315 177.6953 -57.9144 59.4461 0.0586 -120.0465 120.3056 -120.3392 119.5557 -0.0922 119.9133 -0.1918 -119.8397 65.5363 -56.6403 -169.8584 -65.1616 172.6618 59.4437 179.4808 57.3042 -55.9139 -122.7725 58.6632 4.0885 -174.4757 119.2271 -59.3371 76.9462 -104.0283 -162.1782 16.8474 -47.0303 131.9953 -2.0598 -178.5614 176.4726 -0.0289 -179.9242 -0.8793 1.3517 -179.6034 2.3945 178.9202 -176.6608 -0.1351 -178.5533 2.0709 0.4861 -178.8896 -177.6429 3.1277 -0.6597 -179.8892 178.9484 -2.0107 -0.0835 178.9574 176.0935 -3.8571 -0.4022 179.6473 -0.3019 179.6979 179.0696 -0.9306 0.0415 -179.1881 179.2777 0.048 -179.6208 -0.3963 1.2768 -179.4988 0.5888 -179.5722 -179.4605 0.3785 -0.2447 179.9165 179.7555 -0.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 116062 LenC2= 20621 LenP2D= 63343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.31D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00339 0.00498 0.00518 0.00613 0.00885 0.01019 0.01160 0.01283 0.01373 0.01500 0.01607 0.01637 0.01764 0.01855 0.01915 0.01928 0.02064 0.02071 0.02092 0.02096 0.02101 0.02108 0.02114 0.02118 0.02134 0.02139 0.02271 0.02326 0.02777 0.02972 0.03415 0.03805 0.04078 0.04619 0.04818 0.04977 0.05164 0.05247 0.05394 0.05455 0.05619 0.05677 0.05751 0.05995 0.06403 0.06708 0.06803 0.06826 0.06867 0.06916 0.07432 0.08125 0.08353 0.08651 0.08785 0.09029 0.09538 0.09655 0.09801 0.09983 0.10585 0.10632 0.11152 0.14996 0.15242 0.15824 0.15920 0.15976 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16020 0.16034 0.16092 0.16279 0.16793 0.17948 0.19731 0.20662 0.20928 0.21988 0.22394 0.22561 0.23153 0.23384 0.24000 0.24187 0.24712 0.25011 0.25176 0.25274 0.26030 0.26147 0.26761 0.27150 0.27477 0.27784 0.28269 0.28379 0.28848 0.29299 0.29973 0.30293 0.30841 0.31362 0.31718 0.31971 0.32192 0.32272 0.32306 0.32465 0.32571 0.32728 0.32787 0.32957 0.33459 0.33509 0.33528 0.33558 0.33703 0.33730 0.33766 0.33804 0.33829 0.33871 0.34282 0.34417 0.34753 0.34806 0.34850 0.34910 0.35096 0.35648 0.38650 0.40443 0.41409 0.41683 0.42646 0.44445 0.44827 0.45385 0.45814 0.46104 0.46276 0.47093 0.54934 RFO step: Lambda=-9.66554715D-08. 1 2 0.00066412 0.00000024 0.00000013 0.00000003 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 A100 A101 A102 A103 A104 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 3.50550 3.47790 3.46482 3.54753 2.83987 2.83543 2.79853 2.80496 2.79913 2.83056 2.96227 2.92410 2.08655 2.96935 2.92272 2.08718 2.95337 2.08896 2.08156 2.08563 2.08818 2.08741 2.10519 2.11326 2.09353 2.94678 2.92585 2.09752 2.08812 2.10966 2.08773 2.85764 2.08779 2.09753 2.68542 2.69429 2.68036 2.67812 2.68776 2.65876 2.06664 2.66878 2.67171 2.07137 2.65306 2.06971 2.68030 2.06985 2.67221 2.06899 2.67202 2.07070 2.07023 2.08055 2.08143 2.08199 1.83695 1.78711 1.74899 1.99068 1.99023 1.98744 2.05920 2.02158 1.83446 1.87016 1.92296 1.95785 1.97602 1.89880 1.84501 1.85918 1.92524 1.94670 1.97672 1.90669 1.80911 1.92853 1.93816 1.94419 1.95688 1.88711 1.80879 1.93567 1.93361 1.94727 1.95126 1.88745 1.92566 1.89805 1.96321 1.92158 1.87189 1.88292 1.92258 1.98184 1.89580 1.85949 1.91789 1.88540 1.93999 1.97805 1.83488 2.03736 1.82228 1.82791 1.90420 2.00508 1.90229 1.88379 1.88097 1.88381 2.02456 1.85215 1.88477 1.90612 1.90657 1.88478 2.23893 1.99694 2.04722 2.09872 2.12731 2.05704 2.22791 1.95998 2.09213 2.14583 2.04494 2.09241 2.08914 2.06766 2.12299 2.11503 2.07145 2.09663 2.12533 2.07558 2.08216 2.16584 2.04106 2.07628 2.07952 2.09523 2.10830 2.08739 2.08975 2.10604 2.09457 2.09358 2.09503 2.08933 2.09177 2.10208 1.83779 1.93596 1.93034 1.90924 1.91355 1.93446 0.78002 -2.44822 -1.04185 2.18676 -0.13426 3.00575 -3.04784 1.17176 -0.98204 0.79118 -1.29456 2.92558 -1.34243 2.85501 0.79197 -0.76578 1.30707 -2.90878 1.36814 -2.84219 -0.77486 3.11726 0.99981 -1.11622 1.12225 -0.99519 -3.11123 -0.81370 -2.92293 1.27568 3.01252 0.90329 -1.18128 0.82959 -1.25424 2.93100 -2.98129 1.21807 -0.87988 -1.71797 0.61735 2.60351 2.12134 -1.82654 0.15963 -0.51532 1.56936 -2.61980 1.51097 -2.68754 -0.59351 -2.61499 -0.53030 1.56372 1.06379 -3.12427 -1.07995 -0.94083 1.15429 -3.08457 -3.14070 -1.04558 0.99874 0.44855 2.54021 -1.64679 -1.56523 0.52643 2.62262 2.55841 -1.63312 0.46307 -1.09510 1.06168 3.10003 0.90995 3.06673 -1.17810 3.10862 -1.01779 1.02057 0.04000 -2.04373 2.12329 -2.03392 2.16553 0.04936 2.13176 0.04803 -2.06814 1.03330 -1.08676 -3.10412 -1.27225 2.89087 0.87351 3.00298 0.88291 -1.13444 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0.00000 -0.00008 0.00007 0.00000 0.00007 0.00012 -0.00007 -0.00001 0.00006 0.00022 -0.00016 -0.00007 -0.00002 -0.00012 0.00014 0.00005 -0.00011 -0.00001 0.00006 -0.00005 0.00005 0.00000 0.00009 -0.00018 0.00006 -0.00013 0.00014 -0.00002 0.00019 -0.00018 0.00004 -0.00013 0.00010 -0.00015 -0.00013 -0.00004 0.00031 -0.00009 0.00011 0.00011 0.00001 0.00006 -0.00022 0.00007 -0.00002 -0.00007 -0.00005 -0.00013 0.00004 0.00008 0.00012 0.00002 0.00004 0.00000 -0.00002 0.00000 -0.00005 -0.00018 0.00008 0.00001 0.00005 -0.00005 0.00013 -0.00001 0.00013 -0.00012 0.00004 0.00007 -0.00010 0.00012 -0.00016 0.00009 0.00006 -0.00002 -0.00004 -0.00001 -0.00009 0.00010 0.00005 -0.00008 0.00003 -0.00002 0.00004 -0.00003 -0.00010 0.00009 0.00001 -0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00006 0.00001 -0.00072 -0.00009 0.00009 0.00007 0.00064 0.00085 -0.00037 -0.00042 -0.00041 -0.00042 -0.00043 -0.00046 -0.00059 -0.00061 -0.00064 0.00000 0.00004 0.00004 0.00014 0.00018 0.00018 0.00007 0.00006 0.00009 -0.00006 -0.00007 -0.00004 -0.00014 -0.00035 -0.00038 -0.00012 -0.00033 -0.00036 -0.00009 0.00011 0.00010 -0.00013 0.00007 0.00005 0.00014 0.00009 0.00014 0.00021 0.00016 0.00021 0.00067 0.00079 0.00091 0.00060 0.00072 0.00084 0.00068 0.00080 0.00092 0.00039 0.00034 0.00058 0.00023 0.00017 0.00042 0.00029 0.00023 0.00048 0.00044 0.00057 0.00070 0.00050 0.00063 0.00076 0.00042 0.00055 0.00068 0.00021 0.00015 0.00003 0.00024 0.00018 0.00006 0.00026 0.00020 0.00008 -0.00066 -0.00089 -0.00095 -0.00080 -0.00103 -0.00110 -0.00094 -0.00117 -0.00123 -0.00006 -0.00007 -0.00025 0.00004 0.00003 -0.00016 -0.00019 -0.00020 -0.00038 -0.00053 -0.00056 -0.00063 -0.00067 -0.00043 -0.00046 0.00009 0.00011 0.00010 0.00012 0.00025 0.00027 0.00109 0.00043 0.00112 0.00046 -0.00022 0.00007 -0.00025 0.00004 0.00006 0.00007 0.00004 0.00005 -0.00010 -0.00020 -0.00008 -0.00018 -0.00085 -0.00065 -0.00027 -0.00007 0.00003 -0.00018 -0.00026 -0.00047 0.00003 0.00003 0.00002 0.00001 0.00004 0.00007 0.00015 0.00017 -0.00016 -0.00021 -0.00037 -0.00041 0.00018 0.00023 0.00038 0.00043 -0.00006 0.00000 -0.00005 0.00001 0.00003 -0.00003 0.00000 -0.00006 3.50560 3.47804 3.46488 3.54751 2.83977 2.83535 2.79852 2.80506 2.79926 2.83093 2.96237 2.92407 2.08656 2.96939 2.92274 2.08718 2.95334 2.08892 2.08152 2.08560 2.08816 2.08737 2.10516 2.11330 2.09348 2.94672 2.92567 2.09750 2.08811 2.10966 2.08772 2.85766 2.08775 2.09752 2.68541 2.69431 2.68033 2.67813 2.68774 2.65872 2.06658 2.66875 2.67168 2.07137 2.65305 2.06972 2.68027 2.06984 2.67220 2.06898 2.67202 2.07068 2.07022 2.08055 2.08139 2.08199 1.83687 1.78718 1.74900 1.99074 1.99035 1.98737 2.05919 2.02164 1.83469 1.87000 1.92288 1.95783 1.97590 1.89893 1.84506 1.85907 1.92523 1.94676 1.97667 1.90674 1.80910 1.92862 1.93798 1.94425 1.95675 1.88725 1.80876 1.93586 1.93343 1.94731 1.95113 1.88755 1.92551 1.89792 1.96318 1.92189 1.87180 1.88303 1.92269 1.98185 1.89586 1.85927 1.91796 1.88538 1.93992 1.97800 1.83476 2.03740 1.82236 1.82803 1.90423 2.00512 1.90229 1.88376 1.88097 1.88376 2.02437 1.85223 1.88477 1.90617 1.90652 1.88491 2.23892 1.99707 2.04709 2.09876 2.12738 2.05694 2.22803 1.95982 2.09221 2.14589 2.04492 2.09236 2.08913 2.06757 2.12309 2.11509 2.07136 2.09666 2.12532 2.07562 2.08213 2.16573 2.04116 2.07629 2.07949 2.09519 2.10836 2.08735 2.08979 2.10604 2.09456 2.09358 2.09504 2.08932 2.09174 2.10211 1.83786 1.93593 1.93034 1.90927 1.91348 1.93447 0.77930 -2.44831 -1.04177 2.18683 -0.13362 3.00659 -3.04821 1.17134 -0.98244 0.79076 -1.29500 2.92512 -1.34302 2.85441 0.79134 -0.76578 1.30712 -2.90874 1.36828 -2.84201 -0.77468 3.11733 0.99987 -1.11613 1.12219 -0.99527 -3.11127 -0.81384 -2.92328 1.27530 3.01240 0.90296 -1.18164 0.82950 -1.25413 2.93109 -2.98142 1.21814 -0.87983 -1.71783 0.61744 2.60365 2.12154 -1.82637 0.15984 -0.51466 1.57015 -2.61889 1.51156 -2.68682 -0.59267 -2.61431 -0.52951 1.56464 1.06419 -3.12394 -1.07937 -0.94060 1.15446 -3.08416 -3.14042 -1.04535 0.99922 0.44899 2.54077 -1.64609 -1.56472 0.52706 2.62338 2.55884 -1.63256 0.46375 -1.09489 1.06183 3.10006 0.91020 3.06691 -1.17804 3.10888 -1.01759 1.02065 0.03935 -2.04461 2.12233 -2.03473 2.16450 0.04826 2.13082 0.04687 -2.06937 1.03324 -1.08683 -3.10437 -1.27222 2.89090 0.87335 3.00279 0.88272 -1.13483 -2.05622 1.06972 0.23169 -2.92555 2.23671 -0.92053 1.34391 -1.81393 -2.84822 0.27712 -0.79020 2.33513 -0.09956 3.13385 3.05807 0.00829 -3.13036 0.01404 -0.00259 -3.14137 0.07439 3.12614 -3.05159 0.00015 -3.12122 0.00735 0.00449 3.13307 -3.06709 0.09114 -0.00402 -3.12898 3.13264 -0.00754 -0.01183 3.13117 3.04753 -0.09770 -0.00529 3.13267 -0.00397 3.13449 -3.13236 0.00610 -0.00628 -3.12965 3.11862 -0.00475 -3.12846 -0.00523 0.01182 3.13505 0.00580 -3.13894 -3.13212 0.00632 -0.00127 -3.13969 -3.13973 0.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.003022 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.975932e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 24 24 25 26 26 26 16 18 21 26 5 6 12 9 10 11 7 9 27 8 10 28 8 29 30 31 32 33 34 35 36 13 14 37 38 39 40 15 41 42 16 17 18 19 20 21 43 23 24 44 22 45 22 46 25 47 25 48 49 50 51 52 1.855 1.8404 1.8335 1.8773 1.5028 1.5004 1.4809 1.4843 1.4812 1.4979 1.5676 1.5474 1.1042 1.5713 1.5466 1.1045 1.5629 1.1054 1.1015 1.1037 1.105 1.1046 1.114 1.1183 1.1078 1.5594 1.5483 1.11 1.105 1.1164 1.1048 1.5122 1.1048 1.11 1.4211 1.4258 1.4184 1.4172 1.4223 1.407 1.0936 1.4123 1.4138 1.0961 1.4039 1.0952 1.4184 1.0953 1.4141 1.0949 1.414 1.0958 1.0955 1.101 1.1014 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 21 5 5 6 9 9 10 3 3 3 7 7 9 3 3 3 8 8 10 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 5 5 33 4 4 4 6 6 35 4 4 4 13 13 14 3 3 3 38 38 39 11 11 11 15 15 41 11 11 16 13 13 18 1 1 14 14 14 21 1 1 15 15 15 24 16 16 22 2 2 17 20 20 21 18 18 25 19 19 25 23 23 24 2 2 2 50 50 51 1 2 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 26 6 12 12 10 11 11 7 9 27 9 27 27 8 10 28 10 28 28 8 29 30 29 30 30 7 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 13 14 37 14 37 37 38 39 40 39 40 40 15 41 42 41 42 42 16 17 17 18 19 19 14 20 20 21 43 43 15 23 23 24 44 44 22 45 45 17 22 22 21 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 105.2494 102.3938 100.2098 114.0574 114.0319 113.8719 117.9835 115.8281 105.1071 107.152 110.1773 112.1766 113.2175 108.7931 105.7114 106.523 110.3082 111.5375 113.2578 109.2452 103.6541 110.4965 111.0484 111.3939 112.1208 108.1232 103.6358 110.9059 110.7876 111.5702 111.7989 108.1431 110.3322 108.7505 112.4838 110.0984 107.2512 107.8835 110.156 113.5509 108.6215 106.5412 109.8871 108.0256 111.1531 113.3339 105.131 116.732 104.4089 104.7315 109.1028 114.8828 108.993 107.9329 107.7715 107.9342 115.9987 106.1201 107.9893 109.2126 109.2385 107.9901 128.2813 114.4162 117.2968 120.2478 121.8861 117.8598 127.6497 112.2985 119.8701 122.9472 117.1665 119.8862 119.6987 118.4683 121.6383 121.1824 118.6851 120.1283 121.7726 118.922 119.2989 124.0934 116.9444 118.9621 119.1475 120.0477 120.7964 119.5986 119.7341 120.667 120.01 119.9532 120.0365 119.7096 119.8499 120.4402 105.2979 110.9221 110.6004 109.3915 109.6381 110.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 26 26 21 21 21 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 3 3 3 9 9 9 27 27 27 3 3 3 7 7 7 27 27 27 3 3 3 10 10 10 28 28 28 3 3 3 8 8 8 28 28 28 5 5 5 29 29 29 30 30 30 4 4 4 14 14 14 37 37 37 4 4 13 13 37 37 11 11 41 41 42 42 11 11 17 17 11 11 16 16 13 13 19 19 13 13 18 18 1 1 14 14 14 14 43 43 1 1 15 15 15 15 44 44 16 16 45 45 2 2 17 17 18 18 47 47 19 19 48 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 16 16 18 18 21 21 26 26 26 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 14 20 15 23 17 22 50 51 52 7 9 27 7 9 27 8 10 28 8 10 28 38 39 40 38 39 40 5 33 34 5 33 34 6 35 36 6 35 36 13 14 37 13 14 37 8 29 30 8 29 30 8 29 30 4 33 34 4 33 34 4 33 34 7 31 32 7 31 32 7 31 32 4 35 36 4 35 36 4 35 36 6 31 32 6 31 32 6 31 32 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 18 19 18 19 18 19 1 20 1 20 21 43 21 43 1 23 1 23 24 44 24 44 22 45 22 45 2 22 2 22 25 47 25 47 25 48 25 48 21 46 21 46 20 46 20 46 24 49 24 49 23 49 23 44.692 -140.2729 -59.6938 125.2921 -7.6924 172.2165 -174.6284 67.1367 -56.2665 45.3313 -74.1731 167.6234 -76.9154 163.5803 45.3767 -43.8762 74.8898 -166.661 78.3885 -162.8455 -44.3963 178.6056 57.2849 -63.9549 64.3003 -57.0205 -178.2603 -46.6213 -167.4715 73.0912 172.6049 51.7547 -67.6826 47.5321 -71.8626 167.9337 -170.8151 69.7902 -50.4135 -98.4323 35.3714 149.1703 121.5436 -104.6528 9.1461 -29.5258 89.9178 -150.1032 86.572 -153.9844 -34.0054 -149.8278 -30.3842 89.5948 60.9509 -179.0076 -61.8765 -53.9056 66.1359 -176.7331 -179.9491 -59.9076 57.2235 25.7001 145.5432 -94.3541 -89.681 30.1622 150.2649 146.5861 -93.5708 26.532 -62.7447 60.8297 177.6188 52.1364 175.7108 -67.5001 178.1107 -58.3149 58.4742 2.2921 -117.0969 121.6555 -116.5353 124.0757 2.8281 122.1409 2.752 -118.4957 59.2039 -62.267 -177.8529 -72.8947 165.6345 50.0485 172.0581 50.5872 -64.9988 -117.7827 61.3228 13.3111 -167.5834 128.1782 -52.7163 76.9957 -103.9367 -163.1966 15.8711 -45.2899 133.7777 -5.7666 179.5317 175.15 0.4483 -179.3441 0.8005 -0.1343 -179.9897 4.2588 179.1102 -174.8457 0.0057 -178.827 0.4329 0.262 179.5219 -175.6827 5.2588 -0.2149 -179.2735 179.4853 -0.4219 -0.6631 179.4297 174.6088 -5.5993 -0.3038 179.488 -0.2301 179.589 -179.4794 0.3397 -0.3503 -179.3035 178.7048 -0.2484 -179.2583 -0.3132 0.6555 179.6006 0.3356 -179.8484 -179.4542 0.3617 -0.0744 -179.8893 -179.8934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.00026 0.00008 0.00006 0.00005 0.00007 -0.00008 0.00000 0.00006 0.00020 0.00008 0.00005 0.00205 -0.00012 0.00003 0.00004 0.00010 -0.00104 0.00356 -0.00297 0.00064 -0.00239 -0.00979 -0.01142 0.00163 0.00017 -0.00444 -0.00356 -0.00884 -0.00173 0.00242 -0.00040 -0.00366 -0.00089 -0.00891 0.00375 -0.00199 -0.01458 0.00307 -0.00446 0.01433 -0.01717 -0.00196 0.01989 0.01041 -0.02259 0.01050 -0.00983 -0.01546 0.03567 -0.01542 0.03417 -0.01782 -0.05955 0.01493 0.07533 -0.00219 -0.05201 0.00642 -0.00057 -0.01474 0.01350 -0.00456 -0.01576 0.03202 0.02221 0.00650 -0.00606 0.01245 -0.03101 0.01797 0.03627 -0.05833 -0.01096 -0.00831 0.00365 0.09176 -0.00716 -0.00067 -0.01050 -0.00398 -0.00061 -0.05999 -0.10039 -0.00859 0.02270 -0.00465 -0.03421 -0.02379 0.10285 -0.33484 -0.24028 0.06496 -0.38025 -0.04656 0.20517 -0.29359 0.12074 -0.15949 -0.22114 0.05999 -0.28159 -0.30560 0.48107 -0.06393 -0.15961 -0.51280 -0.29740 0.30512 0.13101 -0.09301 -0.02100 0.13989 -0.83101 -0.09009 -0.32935 0.57426 0.35001 -0.10688 -0.11596 -0.35737 0.61737 0.01493 -0.47949 -0.12660 -0.76146 -0.78967 0.27578 0.10925 -0.66927 -0.30276 0.18101 0.17179 0.01508 -0.26360 0.12981 -0.11673 -0.37618 -0.17085 -0.08968 0.04105 -0.06073 -0.00922 -0.00209 -0.00790 0.02627 0.03806 0.10885 0.02037 -0.21222 -0.08552 -0.06758 -0.09919 -0.09526 -0.05220 -0.00264 0.00534 0.05981 -0.02432 0.00354 0.08758 0.06354 0.03486 -0.12252 -0.10003 -0.04110 -0.03561 0.02642 -0.04563 0.03513 -0.11085 -0.06118 -0.11330 0.12007 -0.08032 -0.04579 0.01385 -0.04953 0.06115 0.00817 -0.00407 0.15015 -0.03806 -0.06099 0.06204 -0.10258 0.22186 -0.11491 0.08667 0.08537 -0.13965 0.30645 -0.07369 0.10587 0.02173 -0.00420 -0.11410 0.03498 -0.11917 -0.04992 0.00737 0.04502 -0.09914 -0.02868 0.07425 -0.10168 0.00511 0.24202 -0.09328 0.09248 -0.06834 -0.23707 0.17804 0.25939 -0.16832 -0.12089 -0.11895 -0.15620 0.10438 -0.06437 0.37822 0.06863 -0.17113 0.12567 -0.76806 -0.54299 0.47464 0.23575 -0.43052 0.33761 0.16031 0.02964 0.04750 -0.02243 -0.01368 -0.11879 -0.10963 0.04236 -0.16713 -0.30682 -0.19692 0.46731 -0.03717 -0.28602 -0.68505 0.26362 -0.64205 -0.69654 0.16411 0.00671 -0.33297 0.99609 0.91618 -1.35326 -0.55384 -0.10624 -0.79070 -0.14627 0.44965 0.09806 0.00430 -0.02651 -0.01119 -0.14748 -0.01222 0.07940 -0.02024 0.04735 -0.12603 -0.19183 -0.28305 -0.00081 0.13787 0.27185 -0.12044 -0.56875 0.18740 0.14729 0.05819 0.01163 -0.01365 0.04762 -0.21547 -0.05724 0.00320 -0.00635 -0.02119 -0.00912 -0.00613 0.00848 -0.19112 -0.01801 0.01645 0.02327 -0.00208 -0.00265 0.02704 -0.00999 0.00121 -0.00949 -0.01241 0.00092 -0.01083 0.01286 0.00900 -0.00351 0.00140 -0.01276 0.02521 0.00251 0.00151 -0.00134 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.9757 0.9041 -0.7128 4.1390 -170.0001 -169.8215 -159.5647 2.9578 -2.9476 -4.5782 -3.5380 -3.3594 6.8974 2.9578 -2.9476 -4.5782 208.2490 33.6743 13.1831 110.5331 -7.5465 26.2219 55.9924 -18.7378 -0.3458 -13.8835 -5597.6607 -6214.7019 -1741.5176 206.8892 297.8172 189.0385 727.0284 396.8849 720.6223 -2067.0414 -1209.4857 -1243.3050 300.9482 153.7384 65.7570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.3787999999997 AuxInfo=1/0/N:12,26,24,25,19,23,7,8,22,20,13,17,9,10,15,5,6,21,14,11,18,16,3,4,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;s11;s11;s13;s1s14;s14;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2036865 0.1717020 0.1051210 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= 313 313 314 315 315 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 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= 116062 LenC2= 20466 LenP2D= 62591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.16D-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= 314 314 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1757.58326992399 -1757.70394256844 -0.120672644452 -1758.00066119281 -0.296718624366 -1757.99757417632 0.003087016488 -1758.01846710737 -0.020892931048 -1758.02271228186 -0.004245174492 -1758.02279167766 -0.000079395797 -1758.02280153328 -0.000009855627 -1758.02284392308 -0.000042389798 -1758.02285588452 -0.000011961443 -1758.02285229745 0.000003587074 -1758.02285678326 -0.000004485808 -1758.02285686671 -0.000000083450 -1758.02285686785 -0.000000001141 -1758.02285686787 -0.000000000024 -1758.02285686794 -0.000000000070 -1758.02285686785 0.000000000093 -1758.02285687 17 1.751968417687e+03 -9.656454853920e+03 3.381725396652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. 1.56414344e+00 3.55714593e-01 -2.80450358e-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 16 16 7 7 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 1 1 -0.040247247 -0.027272318 0.005591368 -0.027853041 0.029624307 0.006197120 0.011048644 0.004451568 0.000605288 -0.000341067 0.021152587 -0.001213506 -0.010494012 -0.000943766 -0.001930933 -0.010626011 -0.000368584 0.001373796 0.002651793 -0.005836169 0.004121408 0.002822468 -0.003302698 -0.006247990 0.003135406 -0.006401794 0.008490848 0.004498526 -0.003279522 -0.004561538 0.001417812 -0.012959099 -0.016651825 -0.009792849 0.001678664 0.000896483 -0.003777617 -0.008825845 -0.015605243 0.007477050 0.007903459 -0.010993416 0.006695232 -0.002817338 -0.008765228 -0.003234407 0.008944530 0.003752975 0.006122393 -0.005044310 -0.004491655 0.013221392 -0.003611982 0.002222035 0.002143356 0.000439065 -0.004372318 -0.007724849 0.005681103 0.003127220 0.001111956 -0.002306224 0.000750503 -0.007455984 -0.002122239 0.004653574 -0.001726749 -0.002931002 0.009279523 0.011285168 -0.004422648 0.002926153 0.002964987 -0.003877826 0.008561421 0.023601441 0.004892991 -0.007830009 -0.003190474 0.001398409 -0.003568978 -0.002698282 0.000006313 0.003521419 0.003433681 0.001871930 0.001642589 -0.001123815 -0.000248437 0.000943877 -0.001231265 -0.000489671 -0.001320717 0.003124722 0.002457091 -0.000779684 0.000689614 0.004771302 -0.001636104 0.002530574 0.000795547 -0.001954793 0.009093857 -0.001028467 -0.002118482 -0.000831370 0.000909165 0.000249783 0.008384563 0.000479052 0.011227363 0.000148484 0.001457151 -0.001969276 0.008407968 -0.003796937 -0.000880864 0.000256754 0.000271042 0.001890598 -0.001605463 0.005197651 0.004313691 -0.000473425 0.001683704 0.004030863 -0.006432875 -0.001232208 0.004369991 0.002084542 -0.000342498 -0.003966729 0.000900298 -0.001861233 0.000584610 -0.001310520 0.002694556 0.001610672 -0.002790646 0.000799822 0.001177103 0.004251429 -0.001715137 0.000972258 0.001316141 -0.001741942 0.004951684 -0.001968235 0.002308897 0.000147544 0.001372543 -0.000515841 -0.005372288 0.000737412 -0.002574171 0.002047819 0.040247247 0.007518837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1758.04775436310 -1758.04777360499 -0.000019241886 -1758.04777539411 -0.000001789120 -1758.04808669949 -0.000311305375 -1758.04809685015 -0.000010150669 -1758.04809280592 0.000004044233 -1758.04809800234 -0.000005196420 -1758.04809805083 -0.000000048492 -1758.04809805233 -0.000000001501 -1758.04809805258 -0.000000000251 -1758.04809805266 -0.000000000072 -1758.04809805274 -0.000000000082 -1758.04809805 12 1.750839276244e+03 -9.556575249420e+03 3.332407406830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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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80.072221 80.070684 495.262836 495.400665 1.750839276244D+03 PT12262.600S 2017-11-22T03:46:51.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74098 1.22742 0.97708 1.00696 1.06879 0.87367 1.79579 1.79322 1.80989 0.21104 0.21134 0.20867 0.67141 0.63945 0.85289 0.44748 0.36851 0.83519 0.74100 1.22742 0.97685 1.00822 1.07284 0.83594 1.79594 1.79270 1.80939 0.21111 0.21164 0.20915 0.67224 0.62974 0.84100 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74104 1.22734 0.97823 1.00662 1.07559 0.88517 1.79354 1.79180 1.81013 0.21170 0.21189 0.20900 0.63675 0.61557 0.85052 0.46621 0.41821 0.88166 0.74105 1.22734 0.97792 1.00767 1.07963 0.85622 1.79961 1.79190 1.80375 0.21093 0.21201 0.21023 0.71234 0.61508 0.76591 0.64006 0.42155 0.73097 1.15952 0.83073 0.84022 0.76729 1.07264 1.01653 0.89036 0.26934 0.17762 0.04411 1.15929 0.83100 0.81617 0.75620 1.00556 1.12049 0.90739 0.19717 0.29445 0.03065 1.17442 0.81396 0.73189 0.60068 0.87581 0.81429 0.88374 0.02896 0.08748 0.15815 1.17442 0.81397 0.73184 0.60041 0.87573 0.86082 0.83716 0.06001 0.13090 0.08921 1.17431 0.81417 0.72271 0.64295 0.90368 0.90259 0.84703 0.19210 0.16893 0.10637 1.17432 0.81422 0.72471 0.62608 0.90727 0.87835 0.86231 0.20627 0.14155 0.12730 1.17432 0.81409 0.72981 0.66427 0.88773 0.93928 0.80761 0.08658 0.19267 0.08738 1.17435 0.81408 0.73286 0.63685 0.88025 0.89137 0.85339 0.11275 0.16084 0.14096 1.17438 0.81393 0.72575 0.64882 0.79469 0.86878 0.91895 0.02483 0.02985 0.15671 1.17429 0.81431 0.73482 0.69116 0.83944 0.89442 0.94306 0.14539 0.17385 0.23601 1.17425 0.81407 0.71878 0.71271 0.93642 0.86322 0.88387 0.26350 0.10065 0.16279 1.17440 0.81377 0.75179 0.42978 0.84479 0.89956 0.83017 0.00161 -0.25002 -0.04763 1.17440 0.81386 0.75792 0.37845 0.89997 0.79312 0.88730 -0.26106 0.14586 -0.14134 1.17442 0.81381 0.73388 0.71472 0.88330 0.81652 0.86584 0.16274 0.05563 0.20180 1.17431 0.81385 0.74459 0.56010 0.86549 0.90365 0.86555 0.14004 -0.06569 0.24027 1.17442 0.81381 0.73902 0.66671 0.81864 0.82652 0.92704 0.06541 0.23932 0.09493 1.17440 0.81400 0.75419 0.54475 0.89973 0.79388 0.91770 0.13648 0.20551 0.18085 1.17440 0.81402 0.75474 0.52771 0.85237 0.90524 0.85265 0.16213 0.00069 0.20102 1.17443 0.81392 0.73831 0.70284 0.87364 0.83728 0.86125 0.12197 -0.00751 0.14830 1.17437 0.81408 0.75125 0.54593 0.86342 0.91116 0.84437 0.18107 0.04692 0.12975 1.17440 0.81403 0.75464 0.53426 0.90610 0.79301 0.91046 0.06443 0.16591 0.14221 1.17441 0.81415 0.75487 0.52338 0.91742 0.79036 0.89747 0.16007 0.21836 -0.01346 1.17441 0.81417 0.75445 0.53824 0.89288 0.79427 0.91732 0.01690 0.22132 0.11545 1.17427 0.81436 0.72375 0.82017 0.86342 0.94000 0.89314 0.18194 0.25369 0.20502 0.51866 0.25085 0.51896 0.25214 0.51673 0.25886 0.51556 0.23983 0.51386 0.27285 0.51665 0.25786 0.51553 0.25377 0.51234 0.26122 0.51368 0.30421 0.51675 0.27730 0.51693 0.26334 0.51324 0.26289 0.51232 0.28965 0.51299 0.25940 0.51426 0.27780 0.50591 0.26122 0.51842 0.23640 0.51584 0.24039 0.51399 0.23358 0.51379 0.24014 0.51392 0.23134 0.51580 0.25448 0.51543 0.25494 0.50582 0.23191 0.50790 0.23308 0.50498 0.21599 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 S S N N 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 H H 0.189005 0.195820 -0.068361 -0.118357 -0.169381 -0.174470 -0.474833 -0.462372 -0.383734 -0.397708 -0.156694 -0.646753 -0.630256 0.551781 0.551523 -0.422670 -0.242159 -0.365822 -0.421489 -0.244977 -0.264421 -0.262310 -0.259446 -0.237044 -0.239404 -0.869761 0.230493 0.228897 0.224414 0.244610 0.213283 0.225490 0.230703 0.226440 0.182113 0.205945 0.219726 0.223868 0.198029 0.227606 0.207937 0.232879 0.245187 0.243770 0.252433 0.246065 0.254737 0.229717 0.229633 0.262265 0.259020 0.279033 0.00000 1.36567842e+00 2.61989810e-01 -5.16790418e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4712 0.6659 -1.3136 3.7707 -170.3778 -170.0660 -158.6961 -0.2331 -1.7279 -7.0261 -3.9979 -3.6860 7.6839 -0.2331 -1.7279 -7.0261 223.9776 19.7134 -4.3969 102.3348 -11.1192 22.4363 55.4920 -15.9374 -13.5620 -6.3685 -6277.9276 -6349.1207 -1676.7842 488.9601 217.0556 367.7671 628.9221 353.3248 724.3498 -2179.8505 -1292.1299 -1221.8200 297.7586 179.3433 126.4438 0 -1758.0480981 3.599E-9 2.337E-5 -2.9723098,-2.7404828,5.7127925,-0.1733176,-1.2846806,-5.2237123 C01 [X(C22H26N2S2)] 1.3656784 0.2619898 -0.5167904 @ -0.000025900 -0.000012893 0.000039210 0.000013844 0.000002674 0.000009399 -0.000027976 -0.000003856 0.000001656 0.000053855 0.000021848 0.000013462 -0.000009508 0.000030234 -0.000040065 0.000003458 0.000036073 0.000010435 0.000052393 -0.000026351 0.000012725 -0.000018164 -0.000033531 -0.000025353 0.000014136 -0.000004884 0.000041501 0.000011826 -0.000015510 -0.000009188 -0.000146447 -0.000061770 0.000015183 -0.000019528 0.000009861 -0.000001510 0.000010366 0.000011936 -0.000043189 0.000059611 -0.000039774 -0.000028025 -0.000019508 0.000024393 -0.000012480 -0.000005130 0.000043853 -0.000047629 -0.000004635 0.000037738 0.000033313 0.000088626 -0.000028861 -0.000008291 0.000017937 -0.000005781 0.000029709 -0.000002285 -0.000036076 0.000008185 -0.000007152 -0.000035342 0.000035881 0.000010433 0.000000766 0.000005461 -0.000016687 0.000001205 -0.000002822 0.000008295 -0.000000484 -0.000021875 0.000015713 -0.000004490 -0.000015748 -0.000013323 0.000005962 -0.000000330 0.000018905 0.000000062 -0.000003991 -0.000002100 0.000005281 0.000002561 -0.000011201 0.000001711 -0.000017448 -0.000015634 0.000011412 -0.000021308 0.000008870 0.000007474 0.000001452 -0.000007076 0.000025259 0.000004080 -0.000011796 -0.000000232 -0.000020225 0.000011259 0.000003659 -0.000002978 -0.000000354 0.000020942 0.000001791 -0.000007249 0.000020648 0.000008531 0.000004844 0.000004737 0.000001658 -0.000004168 0.000004108 0.000003113 -0.000000542 0.000010425 -0.000002014 0.000000360 -0.000000211 -0.000001538 -0.000005111 0.000004892 0.000004418 -0.000003006 0.000003574 0.000006084 -0.000021449 -0.000010204 0.000016587 -0.000001444 0.000000535 -0.000016115 0.000001992 -0.000006763 0.000012069 -0.000004675 -0.000020825 0.000007780 0.000015532 -0.000011254 -0.000007706 0.000004322 0.000004272 -0.000015464 0.000008524 -0.000006401 -0.000011915 -0.000004423 0.000001092 0.000015552 -0.000011077 0.000005752 0.000022230 -0.000007554 0.000003114 0.000013182 356.3787999999997 AuxInfo=1/0/N:12,26,24,25,19,23,7,8,22,20,13,17,9,10,15,5,6,21,14,11,18,16,3,4,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;s11;s11;s13;s1s14;s14;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216677 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H26N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.3787999999997 0 1 AuxInfo=1/0/N:12,26,24,25,19,23,7,8,22,20,13,17,9,10,15,5,6,21,14,11,18,16,3,4,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;s11;s11;s13;s1s14;s14;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17164.inp" -scrdir="/scratch/" chk=000216677-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216677 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 32 32 14 14 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 1 1 31.9720718 31.9720718 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 2 2 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 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| 0.000391 0.000081 0.072850 0.023936 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.256809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2715.2805141579 328 752 328 102 102 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 C22H26N2S2 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 0 356.3787999999997 AuxInfo=1/0/N:12,26,24,25,19,23,7,8,22,20,13,17,9,10,15,5,6,21,14,11,18,16,3,4,2,1/E:(7,8)(13,14)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,15.3,18.3,19.3,21.3,22.3/rA:52SSNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6s7;s4s5;s4s6;s4;s3;s11;s11;s13;s1s14;s14;s1s15;s15;s16;s2s17;s20s21;s18;s19;s23s24;s2;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s17;s19;s20;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2036865 0.1717020 0.1051210 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= 116062 LenC2= 20466 LenP2D= 62591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 5.16D-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= 313 313 314 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1757.61446883647 -1757.71458289194 -0.100114055469 -1758.02086539083 -0.306282498887 -1758.01925685933 0.001608531494 -1758.04207476892 -0.022817909582 -1758.04741298004 -0.005338211120 -1758.04750361743 -0.000090637393 -1758.04751783971 -0.000014222280 -1758.04814232729 -0.000624487579 -1758.04815425958 -0.000011932293 -1758.04814844047 0.000005819105 -1758.04815613273 -0.000007692256 -1758.04815628102 -0.000000148290 -1758.04815628627 -0.000000005251 -1758.04815628671 -0.000000000440 -1758.04815628672 -0.000000000012 -1758.04815628679 -0.000000000064 -1758.04815629 17 1.750838904525e+03 -9.556574752960e+03 3.332407177990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 939524096 MDV= 939302763 LenX= 939302763 LenY= 939194738 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= 939523244 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= 780000000 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= 2.31D-14 1.00D-09 XBig12= 6.29D+02 1.18D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.30D+02 1.91D+00. 156 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 7.15D-01 6.17D-02. 156 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.09D-04 1.93D-03. 96 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 5.50D-08 3.39D-05. 7 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 7.14D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 4.12D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 730 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.104 6.388 291.732 6.213 27.064 197.491 615.540 3.913 526.399 8.622 86.876 385.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13096.800S 2017-11-22T04:41:46.000+01:00 -88.08908 -88.08779 -13.98635 -13.98300 -9.94162 -9.93866 -9.93690 -9.93390 -9.92397 -9.92269 -9.92245 -9.91865 -9.91858 -9.91795 -9.91058 -9.91046 -9.90968 -9.90946 -9.90878 -9.90838 -9.90686 -9.90668 -9.90650 -9.89784 -9.88716 -9.88329 -7.69014 -7.68920 -5.71364 -5.71262 -5.70829 -5.70730 -5.69915 -5.69828 -0.86218 -0.82334 -0.79280 -0.78543 -0.73969 -0.71785 -0.71052 -0.69349 -0.69040 -0.68582 -0.67417 -0.65648 -0.62932 -0.62081 -0.59044 -0.58740 -0.58378 -0.56008 -0.54599 -0.53879 -0.51794 -0.51259 -0.50421 -0.46825 -0.46269 -0.44510 -0.44280 -0.42987 -0.42054 -0.41569 -0.41312 -0.40746 -0.39883 -0.39612 -0.39041 -0.38795 -0.38538 -0.38130 -0.37290 -0.36528 -0.36203 -0.35277 -0.35073 -0.34782 -0.34277 -0.34235 -0.33544 -0.33176 -0.32581 -0.32224 -0.31332 -0.30579 -0.29642 -0.29546 -0.28907 -0.28542 -0.28310 -0.28047 -0.27696 -0.26773 -0.25835 -0.23386 -0.22542 -0.22102 -0.20156 -0.17619 -0.16452 -0.15738 -0.04921 -0.04436 -0.03977 -0.03574 0.00264 0.02230 0.03080 0.03199 0.06510 0.07464 0.08129 0.09109 0.09203 0.09520 0.09922 0.10590 0.10850 0.11114 0.11548 0.12470 0.12573 0.12890 0.13365 0.13675 0.13773 0.14228 0.14372 0.14759 0.15418 0.15534 0.15562 0.15962 0.16520 0.17028 0.17269 0.17580 0.17797 0.18214 0.19183 0.19277 0.19556 0.20461 0.21094 0.21569 0.21797 0.22406 0.23206 0.23444 0.23992 0.24027 0.24833 0.25119 0.25326 0.26109 0.26356 0.26876 0.27480 0.28094 0.28358 0.29061 0.29418 0.29555 0.29656 0.30517 0.31327 0.32283 0.32575 0.33206 0.33483 0.34128 0.34406 0.35001 0.35414 0.35865 0.36363 0.36536 0.37024 0.37524 0.38024 0.38107 0.38759 0.38768 0.39280 0.39874 0.40194 0.40902 0.41356 0.41684 0.42207 0.42479 0.43002 0.43578 0.43704 0.44076 0.44412 0.44994 0.45171 0.45582 0.46543 0.47163 0.47226 0.47718 0.49060 0.49908 0.50528 0.51979 0.52564 0.53357 0.53851 0.55844 0.56160 0.56926 0.57729 0.58238 0.58791 0.59872 0.60307 0.61076 0.61642 0.62385 0.63168 0.64532 0.66047 0.66783 0.67585 0.68430 0.71228 0.72147 0.73555 0.74592 0.75958 0.77207 0.77482 0.80166 0.82463 0.82962 0.84134 0.85651 0.86294 0.87585 0.89358 0.89552 0.90863 0.91451 0.92708 0.94090 0.94900 0.95377 0.95979 0.97003 0.98819 0.99648 1.00358 1.01736 1.02532 1.03476 1.04121 1.05563 1.05973 1.06800 1.07861 1.09028 1.09856 1.10146 1.10882 1.11983 1.12859 1.13683 1.15813 1.17119 1.19037 1.19392 1.20226 1.21091 1.22455 1.23989 1.24865 1.25990 1.27593 1.29267 1.31034 1.32869 1.35627 1.38394 1.39170 1.42663 1.46473 1.50227 1.51286 1.56280 1.57923 1.61909 5.12659 5.14752 5.15480 5.20765 5.23372 5.27808 7.45643 7.56663 22.30745 22.35857 22.49150 22.53654 22.53771 22.57091 22.57839 22.58889 22.59158 22.59516 22.60770 22.63851 22.66845 22.67820 22.68650 22.69359 22.70147 22.70833 22.71872 22.72894 22.79487 22.81295 31.55129 31.57198 191.71113 191.83750 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 S S N N 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 H H 0.189023 0.195772 -0.068401 -0.118280 -0.169306 -0.174237 -0.474896 -0.462590 -0.383752 -0.397710 -0.157205 -0.646803 -0.629921 0.551958 0.551063 -0.422889 -0.242307 -0.365479 -0.421424 -0.244892 -0.264373 -0.262145 -0.259526 -0.237080 -0.239355 -0.869763 0.230494 0.228867 0.224399 0.244670 0.213297 0.225550 0.230727 0.226419 0.182160 0.205899 0.219781 0.223884 0.198031 0.227619 0.207932 0.232891 0.245195 0.243860 0.252447 0.246037 0.254710 0.229713 0.229620 0.262271 0.259014 0.279032 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 S S N N C C C C C C C C C C C C C C C C C C C C C C 0.189023 0.195772 -0.068401 -0.118280 0.061188 0.054630 -0.005827 -0.023743 0.073394 -0.009652 0.062576 0.002730 -0.189098 0.551958 0.551063 -0.422889 0.002888 -0.365479 -0.177564 0.007555 -0.264373 -0.016108 -0.004816 -0.007367 -0.009735 -0.069446 0.00000 -3.82853609e-01 1.42508598e+00 1.50597447e-01 3.55104085e+02 6.38775989e+00 2.91731943e+02 6.21286053e+00 2.70644462e+01 1.97490606e+02 -0.0016 -0.0012 -0.0011 3.9571 6.6018 9.5604 17.2362 35.7978 39.9329 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 16.1316 35.7368 39.7077 47.5984 54.3479 85.4361 97.6191 114.9058 138.2445 166.2103 175.2454 184.1110 203.6201 210.1957 222.8589 238.1592 248.3813 262.1756 270.3879 300.5476 310.3254 314.5885 350.0090 353.6822 359.1790 374.8984 398.2273 418.0074 442.4672 450.4789 474.1420 487.6488 507.2867 529.2115 542.4640 559.2388 592.2415 615.4029 657.5697 665.8790 673.1139 689.7256 696.7917 732.5035 743.3826 748.5858 756.0910 767.8399 783.0173 808.4088 817.1713 818.5556 822.1590 855.1043 877.4565 891.7762 908.5048 917.0156 939.0162 952.7319 952.9976 968.2351 970.6260 977.3001 986.7243 991.5493 997.9653 1014.9970 1021.9293 1027.1739 1028.5979 1047.5881 1054.4200 1068.7791 1094.2087 1105.3682 1119.7928 1120.8548 1130.3374 1133.9209 1141.1316 1151.8331 1170.3726 1174.6804 1187.2227 1201.8196 1208.6941 1213.5726 1231.3001 1235.8091 1248.5195 1254.8394 1272.9947 1277.1031 1280.8230 1287.4258 1295.3980 1313.5903 1327.2087 1337.2581 1343.8474 1350.5152 1364.4877 1366.5186 1374.6866 1380.4941 1381.7538 1425.7019 1430.0731 1452.1615 1453.5900 1454.7710 1455.8424 1459.5099 1464.6711 1465.4144 1468.6047 1473.2612 1481.8283 1484.2496 1555.4610 1578.8838 1585.4095 1598.2249 2860.9330 2888.4836 2915.1380 2961.9297 2976.5680 3001.3230 3002.6128 3003.3206 3014.6716 3021.7152 3039.6137 3042.8093 3050.6188 3051.4475 3066.7777 3075.7455 3092.3827 3119.3940 3123.5023 3132.2079 3133.8277 3135.7466 3148.5516 3154.6450 3157.4893 3164.8053 4.8381 3.7988 3.5226 4.9280 5.2357 5.0686 4.1837 4.7978 4.2000 2.9522 2.8379 3.2133 2.3607 1.1774 2.7041 1.3504 5.3751 4.9897 4.2678 3.6267 3.2428 3.7724 4.5582 5.3074 2.2594 3.1132 2.5406 3.6972 3.4521 3.1848 5.1385 4.4862 3.5395 4.5067 4.2039 5.8514 4.1666 3.4091 6.2343 6.4984 6.3955 4.7357 4.2750 3.7953 4.2827 4.0596 2.2187 1.9562 1.8505 3.7922 2.6310 1.4138 2.6555 1.9789 1.4174 2.0880 2.6546 1.9109 2.0592 1.3839 1.4427 1.1837 2.0062 2.4706 1.3230 1.4481 2.3570 2.2284 3.9176 2.8001 4.7789 2.4333 1.6424 2.0568 2.3770 2.3418 1.7528 1.5928 1.7950 1.9076 2.4176 1.1772 1.1141 1.4213 1.9366 1.5819 1.3690 1.5207 1.3631 1.6845 1.3760 1.4019 1.3535 1.3876 1.3734 1.4071 1.4655 1.5212 1.3703 1.7426 1.3978 1.5223 3.8509 1.3811 1.9821 4.7497 1.6459 2.0196 1.1603 1.3566 1.3529 1.0649 1.1450 1.0962 1.1531 1.9683 1.2111 1.1067 1.0817 1.0530 7.6634 6.2744 6.1184 6.6993 1.0682 1.0525 1.0686 1.0773 1.0697 1.0681 1.0806 1.0311 1.0653 1.0766 1.0868 1.0897 1.0969 1.0892 1.1015 1.1005 1.1015 1.1063 1.0856 1.1019 1.0873 1.0893 1.0944 1.0942 1.0923 1.1005 0.0007 0.0029 0.0033 0.0066 0.0091 0.0218 0.0235 0.0373 0.0473 0.0481 0.0514 0.0642 0.0577 0.0307 0.0791 0.0451 0.1954 0.2021 0.1838 0.1930 0.1840 0.2200 0.3290 0.3912 0.1717 0.2578 0.2374 0.3806 0.3982 0.3808 0.6806 0.6285 0.5367 0.7437 0.7289 1.0782 0.8611 0.7607 1.5883 1.6977 1.7073 1.3274 1.2229 1.1998 1.3944 1.3403 0.7473 0.6795 0.6685 1.4602 1.0352 0.5581 1.0576 0.8525 0.6430 0.9783 1.2909 0.9468 1.0698 0.7401 0.7720 0.6538 1.1136 1.3903 0.7590 0.8388 1.3831 1.3526 2.4105 1.7406 2.9790 1.5733 1.0758 1.3843 1.6768 1.6858 1.2950 1.1790 1.3512 1.4451 1.8549 0.9202 0.8991 1.1555 1.6082 1.3462 1.1784 1.3195 1.2176 1.5158 1.2637 1.3006 1.2923 1.3334 1.3275 1.3741 1.4490 1.5465 1.4222 1.8360 1.4872 1.6359 4.2242 1.5195 2.2069 5.3331 1.8514 2.4187 1.3981 1.6855 1.6842 1.3278 1.4298 1.3758 1.4574 2.4903 1.5390 1.4153 1.3995 1.3667 10.9243 9.2155 9.0610 10.0823 5.1515 5.1738 5.3505 5.5685 5.5840 5.6689 5.7399 5.4798 5.7041 5.7918 5.9163 5.9441 6.0144 5.9755 6.1037 6.1338 6.2063 6.3426 6.2400 6.3695 6.2914 6.3107 6.3924 6.4156 6.4164 6.4942 0.5864 1.6902 0.0395 0.1076 0.0988 1.1038 1.7676 0.1694 0.3309 0.1843 0.3279 0.5457 0.5988 0.2435 2.3398 0.3166 0.9515 2.1995 1.7393 0.5853 0.2815 4.9288 0.9085 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