Gaussian 09 GINC-KIMIK2029 CBGUSER 000200777 EM64L-G09RevD.01 4-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 350.26169999999973 1 1 AuxInfo=1/0/N:14,13,12,27,28,23,25,24,26,19,21,20,22,7,8,9,10,17,18,5,6,11,15,16,4,2,3,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,23.3,25.4,26.1/rA:58OO1ON4CCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s12;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11733.inp" -scrdir="/scratch/" chk=000200777.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 000200777 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 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R57 R58 R59 R60 R61 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 11 15 15 16 48 5 6 12 13 7 9 29 8 10 30 8 31 32 33 34 11 35 36 11 37 38 39 14 40 41 42 43 44 45 46 47 16 17 18 19 21 20 22 23 49 24 50 25 51 26 52 27 53 28 54 27 55 28 56 57 58 1.4683 1.3858 1.2032 1.4364 0.992 1.5596 1.5549 1.5343 1.516 1.546 1.5279 1.1151 1.5461 1.5302 1.115 1.5396 1.1083 1.1056 1.1056 1.1079 1.5407 1.1156 1.1157 1.5387 1.1201 1.1128 1.1141 1.5168 1.1146 1.1254 1.1061 1.1055 1.1045 1.0971 1.0971 1.109 1.5593 1.5172 1.521 1.4043 1.4032 1.4043 1.4001 1.3971 1.0923 1.396 1.0904 1.3968 1.0947 1.3986 1.0945 1.3982 1.0908 1.4001 1.0899 1.3986 1.0909 1.3976 1.0903 1.0911 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 11 16 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 31 6 6 6 7 7 33 5 5 5 11 11 35 6 6 6 11 11 37 1 1 1 9 9 10 4 4 4 14 14 40 4 4 4 42 42 43 12 12 12 45 45 46 1 1 2 3 3 3 15 15 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28 15 48 6 12 13 12 13 13 7 9 29 9 29 29 8 10 30 10 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 11 37 38 37 38 38 9 10 39 10 39 39 14 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 2 16 16 15 17 18 17 18 18 19 21 21 20 22 22 23 49 49 24 50 50 25 51 51 26 52 52 27 53 53 28 54 54 27 55 55 28 56 56 25 57 57 26 58 58 118.859 110.7705 99.7969 113.5808 109.846 114.8193 110.6926 107.931 103.1861 109.4643 109.7292 110.9975 112.394 110.7892 103.2261 109.3396 109.8896 111.1268 112.291 110.6969 105.8007 111.1932 111.929 111.3742 111.8954 104.7843 105.8327 111.8499 111.2493 111.8412 111.3551 104.8463 115.5329 109.1982 110.6708 109.0903 108.7987 102.7761 115.6076 110.5605 109.1128 107.9989 109.4129 103.4492 105.7648 100.8513 108.3173 118.104 110.8623 111.8543 112.9793 108.0114 110.2676 110.711 108.8449 105.783 111.2717 111.1364 112.5906 107.27 107.0098 107.2865 113.6082 113.8592 109.323 108.2292 105.2608 105.9413 120.185 110.052 129.6559 101.8085 110.5815 106.6194 112.1148 110.9543 113.9416 119.1523 121.4173 119.3373 119.6561 120.2687 120.0623 120.2695 120.4663 119.263 119.803 120.013 120.1774 120.2121 120.958 118.8295 119.8448 119.6911 120.4507 120.1643 119.8265 120.0088 120.1673 119.8988 119.9184 120.2497 119.7648 119.9851 120.1623 119.7251 120.0951 119.7557 120.1254 120.1183 119.9591 119.9398 120.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 15 15 15 11 11 48 48 48 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 29 29 29 4 4 4 7 7 7 29 29 29 4 4 4 10 10 10 30 30 30 4 4 4 8 8 8 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 4 4 4 40 40 40 41 41 41 1 1 1 2 2 2 3 3 15 15 18 18 3 3 15 15 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 49 49 18 18 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 56 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 9 10 39 2 16 15 17 18 7 9 29 7 9 29 7 9 29 8 10 30 8 10 30 8 10 30 14 40 41 14 40 41 14 40 41 42 43 44 42 43 44 42 43 44 8 31 32 8 31 32 8 31 32 11 35 36 11 35 36 11 35 36 7 33 34 7 33 34 7 33 34 11 37 38 11 37 38 11 37 38 6 33 34 6 33 34 6 33 34 1 10 39 1 10 39 1 10 39 1 9 39 1 9 39 1 9 39 45 46 47 45 46 47 45 46 47 3 17 18 3 17 18 19 21 19 21 19 21 20 22 20 22 20 22 23 49 23 49 25 51 25 51 24 50 24 50 26 52 26 52 27 53 27 53 28 54 28 54 27 55 27 55 28 56 28 56 25 57 25 57 26 58 26 58 23 57 23 57 24 58 24 58 -82.3026 154.1578 36.5954 -2.9208 173.6678 -94.325 24.9715 149.3357 44.4478 -73.7906 164.4289 167.1417 48.9033 -72.8772 -71.8827 169.879 48.0985 -44.5462 73.8056 -164.5061 -166.358 -48.0062 73.6821 71.1435 -170.5047 -48.8165 -177.4591 59.7342 -55.4135 -63.479 173.7142 58.5665 60.4964 -62.3104 -177.458 170.9902 -69.5333 50.8584 61.7394 -178.7842 -58.3924 -64.6904 54.7861 175.1778 -27.8117 -148.874 94.3095 89.3504 -31.7119 -148.5284 -145.9457 92.992 -23.8245 44.0917 167.4676 -80.0967 -69.1616 54.2143 166.65 165.2327 -71.3915 41.0443 28.1568 -93.8723 149.2476 -88.9416 149.0293 32.1492 146.4547 24.4256 -92.4546 -44.3632 78.7121 -168.1542 68.9381 -167.9866 -54.8529 -165.5632 -42.4879 70.6457 -0.1513 121.8834 -121.1736 120.7936 -117.1717 -0.2287 -122.2939 -0.2592 116.6838 -123.2268 -11.355 119.5753 113.3405 -134.7877 -3.8573 1.9325 113.8043 -115.2654 126.0215 11.4404 -119.039 1.6049 -112.9763 116.5443 -110.3446 135.0743 4.5949 55.2148 -69.2986 172.4507 176.5061 51.9927 -66.2579 -67.6258 167.8608 49.6101 -110.9969 130.7989 2.1414 65.1724 -53.0318 178.3106 93.0663 -83.4027 -154.0698 29.4611 -27.0 156.531 178.9318 -2.3729 68.8726 -112.4321 -58.7968 119.8984 -177.6739 1.9256 -1.1304 178.4691 177.6755 -2.1133 1.2128 -178.576 178.4913 -0.5734 -0.2067 -179.2714 -178.4839 0.1946 0.206 178.8846 0.3525 -179.8892 -179.2518 0.5065 -0.0672 -178.634 178.9959 0.4291 -0.5192 179.7012 179.274 -0.5055 0.0687 178.5495 -178.5997 -0.1189 0.3519 -179.9279 -179.406 0.3143 0.3414 -178.2839 178.9079 0.2826 -0.2689 -179.9892 179.5102 -0.2101 -0.3422 178.2811 -178.8173 -0.1941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 22572 LenP2D= 69339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 7.15D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00220 0.00318 0.00360 0.00432 0.00490 0.00583 0.00645 0.00942 0.01108 0.01406 0.01493 0.01664 0.01978 0.02022 0.02032 0.02084 0.02091 0.02101 0.02106 0.02108 0.02111 0.02113 0.02113 0.02117 0.02120 0.02121 0.02157 0.02168 0.02205 0.02588 0.02742 0.02954 0.03130 0.03431 0.03555 0.03942 0.04004 0.04091 0.04324 0.04538 0.04601 0.04788 0.04862 0.05060 0.05120 0.05290 0.05390 0.05498 0.05648 0.05719 0.05838 0.05944 0.06257 0.06543 0.06704 0.07126 0.07150 0.07268 0.07373 0.08171 0.08244 0.08339 0.08590 0.08848 0.09186 0.09593 0.10025 0.10105 0.10586 0.11488 0.12523 0.14857 0.15098 0.15389 0.15884 0.15958 0.15974 0.15991 0.15996 0.15999 0.16000 0.16001 0.16005 0.16025 0.16026 0.16053 0.16065 0.16076 0.16216 0.16504 0.17833 0.18230 0.18797 0.21556 0.21961 0.21993 0.22012 0.22080 0.22369 0.23445 0.23729 0.23774 0.24178 0.24726 0.25411 0.25885 0.26075 0.26523 0.27147 0.27362 0.28000 0.28195 0.28402 0.29270 0.29390 0.29985 0.30604 0.30737 0.31409 0.31892 0.31947 0.32066 0.32087 0.32144 0.32177 0.32246 0.32364 0.32644 0.32722 0.32762 0.32879 0.33040 0.33052 0.33082 0.33102 0.33558 0.33784 0.34033 0.34096 0.34309 0.34490 0.34685 0.34712 0.34727 0.34787 0.34815 0.34824 0.34911 0.34974 0.36631 0.38224 0.41319 0.41672 0.41891 0.42220 0.44883 0.45366 0.45601 0.45781 0.45798 0.45977 0.46013 0.47230 0.49409 0.50528 0.60254 0.97727 RFO step: Lambda=-3.54925127D-07. 1 2 3 0.00200706 0.00000191 0.00000000 0.00000089 0.00000012 0.00000012 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 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 2.81324 2.64928 2.36284 2.77245 1.87849 2.97515 2.96058 2.92038 2.88294 2.93872 2.91166 2.08487 2.93780 2.91533 2.08234 2.96210 2.08146 2.08222 2.08260 2.08201 2.93633 2.08596 2.08595 2.92184 2.08566 2.08713 2.08932 2.89936 2.08785 2.07300 2.07694 2.08089 2.07156 2.08601 2.08210 2.08616 2.93965 2.92264 2.91670 2.67999 2.67635 2.67370 2.67766 2.66606 2.06775 2.67008 2.06875 2.67227 2.07056 2.67007 2.06708 2.67342 2.06969 2.67292 2.07066 2.66883 2.07042 2.67286 2.07063 2.06961 2.07058 2.02157 1.89551 1.73412 1.97753 1.91981 2.01146 1.93092 1.88647 1.78781 1.91464 1.87707 1.94957 1.98560 1.94081 1.78633 1.91128 1.88569 1.96065 1.97547 1.93646 1.83812 1.91138 1.95377 1.95341 1.94976 1.85895 1.84205 1.94613 1.91620 1.94627 1.95328 1.86139 1.95627 1.88035 1.95372 1.90374 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0.00075 0.00017 0.00010 0.00006 0.00012 0.00005 0.00002 0.00024 0.00017 0.00013 0.00006 0.00024 0.00032 0.00001 0.00020 0.00027 -0.00005 0.00014 0.00022 0.00027 0.00023 0.00023 0.00008 0.00004 0.00004 0.00020 0.00016 0.00016 0.00045 0.00032 0.00022 0.00054 0.00041 0.00032 0.00034 0.00021 0.00012 -0.00027 -0.00023 -0.00022 -0.00013 -0.00009 -0.00008 -0.00019 -0.00015 -0.00014 0.00060 0.00037 0.00060 0.00058 0.00035 0.00057 0.00046 0.00023 0.00046 -0.00087 -0.00068 -0.00107 -0.00065 -0.00046 -0.00085 -0.00064 -0.00045 -0.00084 -0.00075 -0.00071 -0.00085 -0.00091 -0.00088 -0.00102 -0.00085 -0.00081 -0.00095 -0.00014 -0.00011 -0.00027 -0.00061 -0.00058 -0.00074 -0.00207 -0.00152 -0.00254 -0.00199 -0.00228 -0.00173 0.00149 0.00113 0.00177 0.00142 0.00194 0.00158 0.00049 0.00068 -0.00003 0.00016 -0.00055 -0.00049 0.00002 0.00007 -0.00030 -0.00048 0.00006 -0.00013 0.00029 -0.00004 -0.00006 -0.00040 0.00009 0.00020 -0.00010 0.00001 -0.00001 -0.00006 0.00018 0.00013 -0.00007 0.00008 -0.00012 0.00003 0.00003 -0.00020 0.00036 0.00014 -0.00014 -0.00012 -0.00026 -0.00023 -0.00003 0.00030 0.00002 0.00034 0.00013 0.00010 -0.00002 -0.00005 0.00002 -0.00031 0.00024 -0.00008 2.81333 2.64952 2.36273 2.77234 1.87840 2.97513 2.96050 2.92045 2.88297 2.93879 2.91172 2.08484 2.93783 2.91544 2.08229 2.96204 2.08144 2.08223 2.08262 2.08202 2.93636 2.08593 2.08595 2.92185 2.08570 2.08712 2.08924 2.89931 2.08784 2.07300 2.07697 2.08089 2.07157 2.08600 2.08213 2.08619 2.94003 2.92286 2.91644 2.67988 2.67647 2.67363 2.67777 2.66622 2.06777 2.67014 2.06875 2.67218 2.07050 2.67005 2.06715 2.67336 2.06968 2.67292 2.07066 2.66896 2.07042 2.67295 2.07065 2.06962 2.07059 2.02175 1.89554 1.73407 1.97758 1.91996 2.01162 1.93091 1.88620 1.78784 1.91454 1.87702 1.94971 1.98554 1.94084 1.78631 1.91144 1.88571 1.96070 1.97530 1.93644 1.83811 1.91150 1.95374 1.95343 1.94969 1.85893 1.84201 1.94616 1.91618 1.94631 1.95327 1.86138 1.95643 1.88021 1.95368 1.90389 1.91699 1.84853 1.95587 1.95034 1.87714 1.91340 1.91443 1.84907 1.90169 1.83411 1.88361 1.98933 1.90870 1.94204 1.99710 1.84253 1.88318 1.93964 1.91749 1.87875 1.90775 1.89703 1.92602 1.91567 1.90758 1.90976 1.96342 1.98096 1.87971 1.90164 1.86520 1.86670 2.13341 1.97634 2.17329 1.84674 1.92647 1.85116 1.92762 1.92573 1.98005 2.04682 2.15440 2.08173 2.11638 2.07975 2.08681 2.09948 2.07685 2.10684 2.09754 2.09357 2.09178 2.10006 2.10136 2.08174 2.09703 2.07864 2.10657 2.09978 2.08865 2.09475 2.09926 2.08936 2.09433 2.09831 2.09132 2.09356 2.09890 2.08955 2.09451 2.08697 2.09801 2.09820 2.08681 2.09772 2.09837 -1.31711 2.82760 0.75378 -0.06007 3.06461 -0.86127 1.22444 -2.90714 0.82121 -1.25168 2.91848 2.96463 0.89174 -1.22129 -1.20522 3.00507 0.89204 -0.82534 1.25802 -2.91402 -2.94428 -0.86092 1.25023 1.19274 -3.00708 -0.89593 -3.09521 1.04959 -0.95536 -1.11404 3.03076 1.02582 1.05572 -1.08266 -3.08761 2.92722 -1.26539 0.82888 1.02865 3.11923 -1.06968 -1.18871 0.90186 2.99614 -0.50686 -2.61031 1.61522 1.54109 -0.56236 -2.62001 -2.52702 1.65273 -0.40493 1.02078 3.11547 -1.14236 -0.94924 1.14545 -3.11238 3.09484 -1.09365 0.93171 0.52262 -1.59353 2.63062 -1.52585 2.64118 0.58215 2.54749 0.43133 -1.62769 -1.03854 1.11693 3.13926 0.93393 3.08940 -1.17145 -3.11867 -0.96319 1.05914 -0.00806 2.10799 -2.09168 2.06760 -2.09954 -0.01602 -2.13278 -0.01673 2.06679 -2.75248 -0.71041 1.47561 1.44988 -2.79124 -0.60522 -0.56899 1.47308 -2.62409 2.79761 0.71681 -1.45141 0.62153 -1.45928 2.65569 -1.40195 2.80043 0.63221 1.01615 -1.15321 3.06700 3.10086 0.93149 -1.13148 -1.10497 3.00885 0.94588 -2.73411 1.46413 -0.73905 0.39013 -1.69482 2.38518 0.61623 -2.54882 2.65229 -0.51276 -1.45849 1.65964 -2.62560 0.53933 1.66533 -1.45293 -0.50810 2.65683 3.12209 -0.02505 0.00294 3.13898 -3.12534 0.00933 -0.00765 3.12703 -3.11585 0.05142 0.00231 -3.11360 3.11692 -0.07107 -0.00173 3.09346 0.00267 -3.14067 -3.13328 0.00657 0.00144 -3.11680 3.11737 -0.00086 0.00678 -3.13419 -3.12797 0.01425 -0.00259 3.11624 -3.09703 0.02179 -0.00358 3.13615 3.13976 -0.00369 -0.00573 -3.12173 3.11243 -0.00357 -0.00112 -3.14086 3.13984 0.00010 0.00631 3.12229 -3.11246 0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000023 0.008866 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.776629e-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 R57 R58 R59 R60 R61 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 11 15 15 16 48 5 6 12 13 7 9 29 8 10 30 8 31 32 33 34 11 35 36 11 37 38 39 14 40 41 42 43 44 45 46 47 16 17 18 19 21 20 22 23 49 24 50 25 51 26 52 27 53 28 54 27 55 28 56 57 58 1.4887 1.4019 1.2504 1.4671 0.9941 1.5744 1.5667 1.5454 1.5256 1.5551 1.5408 1.1033 1.5546 1.5427 1.1019 1.5675 1.1015 1.1019 1.1021 1.1018 1.5538 1.1038 1.1038 1.5462 1.1037 1.1045 1.1056 1.5343 1.1048 1.097 1.0991 1.1012 1.0962 1.1039 1.1018 1.104 1.5556 1.5466 1.5434 1.4182 1.4163 1.4149 1.417 1.4108 1.0942 1.4129 1.0947 1.4141 1.0957 1.4129 1.0939 1.4147 1.0952 1.4145 1.0957 1.4123 1.0956 1.4144 1.0957 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 11 16 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 31 6 6 6 7 7 33 5 5 5 11 11 35 6 6 6 11 11 37 1 1 1 9 9 10 4 4 4 14 14 40 4 4 4 42 42 43 12 12 12 45 45 46 1 1 2 3 3 3 15 15 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 27 27 27 28 28 28 15 48 6 12 13 12 13 13 7 9 29 9 29 29 8 10 30 10 30 30 8 31 32 31 32 32 7 33 34 33 34 34 11 35 36 35 36 36 11 37 38 37 38 38 9 10 39 10 39 39 14 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 2 16 16 15 17 18 17 18 18 19 21 21 20 22 22 23 49 49 24 50 50 25 51 51 26 52 52 27 53 53 28 54 54 27 55 55 28 56 56 25 57 57 26 58 58 115.8274 108.605 99.3576 113.3042 109.9972 115.2484 110.6333 108.0869 102.4341 109.7008 107.548 111.7022 113.7663 111.2001 102.3492 109.5085 108.0424 112.3371 113.1862 110.9509 105.3168 109.5142 111.9428 111.9223 111.7128 106.51 105.5417 111.5049 109.7899 111.513 111.9146 106.65 112.0862 107.736 111.9397 109.0765 109.8508 105.9043 112.0541 111.7592 107.5481 109.6331 109.685 105.9444 108.9634 105.0948 107.9285 113.9803 109.3432 111.2712 114.4383 105.5704 107.8868 111.1318 109.864 107.6419 109.3127 108.6911 110.3481 109.7637 109.2942 109.4178 112.5009 113.5023 107.7017 108.953 106.8691 106.9456 122.2332 113.236 124.5234 105.83 110.3589 106.0692 110.4691 110.3158 113.4391 117.2476 123.4703 119.268 121.2334 119.182 119.5708 120.2957 118.9848 120.7187 120.1796 119.9484 119.8554 120.3292 120.4093 119.2603 120.1441 119.0958 120.7067 120.3077 119.6748 120.0174 120.2752 119.7153 119.9959 120.2227 119.8238 119.9535 120.2624 119.7198 120.0052 119.5751 120.2055 120.2193 119.5669 120.19 120.2272 -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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 15 15 15 11 11 48 48 48 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 29 29 29 4 4 4 7 7 7 29 29 29 4 4 4 10 10 10 30 30 30 4 4 4 8 8 8 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 4 4 4 40 40 40 41 41 41 1 1 1 2 2 2 3 3 15 15 18 18 3 3 15 15 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 49 49 18 18 50 50 17 17 51 51 18 18 52 52 19 19 53 53 20 20 54 54 21 21 55 55 22 22 56 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 9 10 39 2 16 15 17 18 7 9 29 7 9 29 7 9 29 8 10 30 8 10 30 8 10 30 14 40 41 14 40 41 14 40 41 42 43 44 42 43 44 42 43 44 8 31 32 8 31 32 8 31 32 11 35 36 11 35 36 11 35 36 7 33 34 7 33 34 7 33 34 11 37 38 11 37 38 11 37 38 6 33 34 6 33 34 6 33 34 1 10 39 1 10 39 1 10 39 1 9 39 1 9 39 1 9 39 45 46 47 45 46 47 45 46 47 3 17 18 3 17 18 19 21 19 21 19 21 20 22 20 22 20 22 23 49 23 49 25 51 25 51 24 50 24 50 26 52 26 52 27 53 27 53 28 54 28 54 27 55 27 55 28 56 28 56 25 57 25 57 26 58 26 58 23 57 23 57 24 58 24 -75.4042 162.063 43.2343 -3.457 175.6002 -49.2115 70.3213 -166.4199 47.0527 -71.7083 167.2216 169.8508 51.0898 -69.9802 -69.0525 172.1865 51.1164 -47.2795 72.082 -166.9629 -168.6797 -49.3182 71.637 68.3399 -172.2986 -51.3435 -177.3392 60.1334 -54.7342 -63.8309 173.6416 58.774 60.4937 -62.0338 -176.9014 167.6719 -72.5388 47.4472 58.8931 178.6824 -61.3316 -68.1524 51.6369 171.623 -29.0508 -149.5652 92.5417 88.2907 -32.2237 -150.1168 -144.801 94.6847 -23.2084 58.4831 178.4893 -65.4707 -54.388 65.6183 -178.3418 177.3242 -62.6695 53.3705 29.9285 -91.3157 150.7106 -87.4295 151.3264 33.3526 145.9487 24.7045 -93.2692 -59.5298 63.977 179.8536 53.479 176.9859 -67.1375 -178.7059 -55.199 60.6776 -0.4467 120.7922 -119.8317 118.4717 -120.2894 -0.9132 -122.1887 -0.9498 118.4264 -157.7396 -40.725 84.5119 83.0389 -159.9464 -34.7096 -32.6269 84.3877 -150.3754 160.3413 41.1091 -83.0981 35.648 -83.5842 152.2086 -80.2894 160.4785 36.2712 58.2641 -66.0333 175.7751 177.7186 53.4211 -64.7705 -63.2617 172.4408 54.2492 -156.6447 83.8949 -42.3288 22.3873 -97.073 136.7032 35.4256 -145.9498 152.1105 -29.2649 -83.4348 95.1898 -150.5213 30.8362 95.3146 -83.3278 -29.223 152.1345 178.8548 -1.4744 0.17 179.8409 -179.0372 0.5629 -0.4389 179.1611 -178.5083 2.9741 0.129 -178.3886 178.5697 -4.0694 -0.0957 177.2652 0.1476 -179.9588 -179.5175 0.3761 0.0829 -178.576 178.602 -0.057 0.3923 -179.5804 -179.2123 0.8149 -0.1498 178.5587 -177.4676 1.2409 -0.1971 179.6948 179.9096 -0.1985 -0.3269 -178.8792 178.3282 -0.2241 -0.0719 -179.9639 179.9008 0.0088 0.3602 178.912 -178.3446 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 350.26169999999973 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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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -13.9338 1.6630 0.7608 14.0533 -69.0660 -140.6805 -151.0893 -13.6766 5.1011 1.1904 51.2126 -20.4019 -30.8107 -13.6766 5.1011 1.1904 -158.2650 68.0471 -61.3364 12.5317 -8.9774 -24.6999 5.9772 28.8037 -11.6214 1.1434 -7695.0117 -2905.9820 -1350.6986 256.5213 -41.2282 554.7712 -315.8620 -319.3937 -310.6679 -1832.4049 -1781.7193 -754.3211 -148.9554 -103.8200 243.0801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:14,13,12,27,28,23,25,24,26,19,21,20,22,7,8,9,10,17,18,5,6,11,15,16,4,2,3,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,23.3,25.4,26.1/rA:58OO1ON4CCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s12;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2784244 0.1112497 0.0971937 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= 330 330 330 330 330 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 26106 NPrTT= 132006 LenC2= 22248 LenP2D= 67496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.67D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 328 328 328 328 328 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1210.62548189801 -1210.66813378145 -0.042651883437 -1210.98675809339 -0.318624311942 -1210.97705893803 0.009699155360 -1211.11411460903 -0.137055670999 -1211.12743105493 -0.013316445900 -1211.12812928387 -0.000698228938 -1211.12831960361 -0.000190319743 -1211.12833337879 -0.000013775176 -1211.12811620874 0.000217170054 -1211.12812832752 -0.000012118780 -1211.12812422083 0.000004106681 -1211.12812939034 -0.000005169506 -1211.12812950897 -0.000000118632 -1211.12812951111 -0.000000002141 -1211.12812951129 -0.000000000171 -1211.12812951142 -0.000000000131 -1211.12812951138 0.000000000036 -1211.12812951 18 1.205973506398e+03 -8.409522513206e+03 3.185877828593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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. -5.48199259e+00 6.54288123e-01 2.99324140e-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 53 54 55 56 57 58 8 8 8 7 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 1 1 1 1 1 1 0.007411570 0.010834492 0.010215309 -0.000335256 -0.057379317 -0.043151407 0.007562687 0.010382293 -0.031724960 -0.005564624 0.003949174 -0.004385177 -0.003873146 -0.003757619 -0.010665964 -0.004574162 -0.004922201 0.011055186 -0.008981439 -0.004739262 -0.012245806 -0.010649859 -0.005198021 0.010293940 0.006983462 -0.002609838 -0.021452934 0.003767162 0.000201971 0.020256014 0.004031356 -0.008924568 0.002093211 0.023058033 -0.002155899 -0.005929417 -0.016243809 0.008517659 0.001487796 0.004400505 0.012239095 0.006750202 0.004720079 0.044514981 0.037494047 -0.008539978 -0.007668002 0.006340632 -0.005354032 0.002792590 0.004085963 0.003206718 -0.006445725 -0.002110756 0.002365873 0.009896849 0.003660573 0.000583939 -0.004286775 0.002451188 -0.007302144 -0.010188119 -0.007789020 0.002110759 0.001297903 -0.012179819 0.007495335 0.006248016 0.004843001 -0.001466509 -0.003835141 0.010904293 0.003118590 -0.009738434 -0.002681694 0.000233784 0.010834541 -0.002641586 0.010006031 -0.007235216 0.003175654 -0.001710387 0.010936480 0.007373675 0.002172540 -0.001070358 0.008192161 0.002721403 -0.001135166 -0.008527518 0.002343646 0.005095250 0.000529299 0.001347447 0.001313300 0.001353993 0.001394214 0.001580944 -0.001043313 0.002459888 0.004835718 0.000444960 -0.004157670 0.005595142 0.004608944 -0.004383653 -0.002038783 0.005558048 -0.005563711 -0.003498339 -0.007607448 -0.004130979 0.004685423 -0.003453985 -0.001738975 0.006761291 -0.000607204 -0.004706051 -0.004559760 0.003520046 -0.015110377 0.005011234 0.000622481 0.004099208 -0.004574760 -0.001564241 0.005011896 -0.003654363 -0.000052916 0.005917355 -0.002908528 0.000136612 -0.000530184 -0.004106937 0.002829816 -0.003531158 0.002221440 -0.000559831 -0.002161569 -0.003672012 -0.002932460 -0.001628322 0.000016354 0.001613995 -0.001044972 0.000973009 0.000544033 0.000635907 -0.003333044 0.001546874 0.000469887 0.001051237 0.001116862 0.000015418 -0.001715729 0.001358991 0.002058422 0.001494508 0.001392929 -0.000551198 -0.000549586 0.003984775 0.000232174 -0.002707441 -0.000807244 0.000199677 0.003576477 -0.001244559 0.002282831 -0.001396010 0.000974467 -0.000583630 0.003147583 0.002549287 0.057379317 0.009538959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1211.15054094436 -1211.15058422160 -0.000043277235 -1211.15058466746 -0.000000445858 -1211.15079875903 -0.000214091576 -1211.15080933509 -0.000010576060 -1211.15080254182 0.000006793269 -1211.15081038825 -0.000007846422 -1211.15081072715 -0.000000338902 -1211.15081072888 -0.000000001730 -1211.15081072928 -0.000000000403 -1211.15081072936 -0.000000000080 -1211.15081072937 -0.000000000005 -1211.15081073 12 1.204962719109e+03 -8.239032884779e+03 3.101278864191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 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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3.209886 3.306384 3.007712 3.566710 3.339083 5.110132 5.201686 5.320750 57.408370 57.408611 57.405839 57.408962 57.400136 57.414654 57.404376 57.407752 57.398429 57.406337 57.407351 57.404403 57.385865 57.405290 57.373435 57.372790 57.400707 57.402896 57.397993 57.396014 57.398477 57.395875 57.382109 57.383767 80.069394 105.846804 105.840200 105.843114 1.204962719109D+03 PT31370.200S Sat Nov 4 20:57:04 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13237 0.85923 0.94641 0.90624 0.98546 1.21482 1.23833 0.17612 0.40826 0.42859 1.13243 0.85919 0.97162 0.84717 1.29226 1.06597 1.05969 0.41064 0.23468 0.31962 1.13229 0.85943 0.94022 0.92161 1.23067 1.21138 1.01548 0.43224 0.43581 0.26864 1.15951 0.83074 0.83115 0.80010 0.99229 0.98828 0.99802 0.17260 0.15511 0.17550 1.17446 0.81392 0.73526 0.59632 0.91783 0.83069 0.80665 0.01887 0.08372 0.09465 1.17445 0.81395 0.73587 0.58714 0.91709 0.80130 0.83968 0.02166 0.05298 0.11717 1.17425 0.81422 0.72133 0.63462 0.90282 0.90396 0.87141 0.19817 0.18801 0.10244 1.17424 0.81422 0.72087 0.64472 0.90838 0.91000 0.86043 0.20256 0.19277 0.09018 1.17423 0.81411 0.71996 0.67015 0.88417 0.91592 0.88830 0.12083 0.20803 0.15141 1.17422 0.81407 0.71830 0.68975 0.88419 0.91978 0.88365 0.11531 0.22397 0.15064 1.17442 0.81403 0.74137 0.57878 0.71818 0.94204 0.89094 -0.00623 0.16058 0.04313 1.17434 0.81408 0.73227 0.65634 0.81159 0.87194 0.93912 0.10331 0.09899 0.12006 1.17424 0.81421 0.73231 0.71762 0.81505 0.88925 0.97976 0.11025 0.15233 0.22941 1.17415 0.81431 0.71851 0.72787 0.95542 0.91257 0.87623 0.24820 0.18669 0.12646 1.17460 0.81372 0.80659 0.25259 0.86629 0.83408 0.75879 0.03786 0.08964 0.12340 1.17436 0.81353 0.73058 0.68673 0.89236 0.88839 0.77438 0.07575 0.06750 0.02359 1.17432 0.81390 0.74960 0.37720 0.86574 0.91538 0.84059 -0.04792 -0.18879 0.12749 1.17433 0.81376 0.75074 0.44467 0.79221 0.90682 0.91145 0.21999 -0.17355 -0.15424 1.17436 0.81395 0.75409 0.54558 0.89213 0.94042 0.79626 0.05007 0.20733 0.19156 1.17434 0.81394 0.75261 0.52751 0.76773 0.94728 0.91845 0.21411 0.17520 0.06326 1.17433 0.81398 0.75017 0.56359 0.91653 0.90880 0.81164 0.13344 0.08916 0.24230 1.17435 0.81399 0.74983 0.56509 0.75774 0.91308 0.95913 0.22391 0.01619 0.23371 1.17438 0.81408 0.75554 0.53266 0.90326 0.91490 0.80477 0.12431 -0.00143 0.21948 1.17437 0.81411 0.75352 0.52904 0.76558 0.92010 0.94101 0.24538 -0.04931 0.16924 1.17438 0.81408 0.75502 0.53079 0.88613 0.93590 0.79955 0.01273 0.16200 0.16484 1.17438 0.81409 0.75277 0.52912 0.76131 0.94511 0.91816 0.23865 0.15038 -0.04044 1.17441 0.81410 0.75813 0.53703 0.90677 0.91469 0.79255 0.14177 0.02791 0.16891 1.17438 0.81410 0.75352 0.54200 0.76463 0.93452 0.92409 0.23816 0.07787 0.04134 0.50935 0.20180 0.50982 0.19951 0.50892 0.22835 0.51371 0.20321 0.51358 0.20407 0.50912 0.22962 0.50397 0.21184 0.50551 0.21425 0.50171 0.20444 0.50694 0.22341 0.50860 0.18835 0.50715 0.23557 0.49668 0.17026 0.50548 0.21730 0.50565 0.22521 0.50784 0.21005 0.51224 0.25272 0.51411 0.24547 0.49973 0.20438 0.47514 0.14309 0.51546 0.21618 0.51842 0.22237 0.51102 0.19878 0.50922 0.18676 0.51662 0.23871 0.51793 0.23778 0.51668 0.23976 0.51754 0.23468 0.51619 0.23569 0.51755 0.23164 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 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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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 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-7.12334380e+00 3.63897994e-01 8.47834310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.1057 0.9249 2.1550 18.2570 -65.0862 -139.5758 -151.7467 -14.0110 2.8885 -1.5675 53.7167 -20.7729 -32.9438 -14.0110 2.8885 -1.5675 -321.7305 49.1298 -26.8696 -2.3605 -13.3602 -3.0686 -16.1930 15.6706 22.5672 -22.8089 -7760.9613 -3268.1375 -1681.3192 -7.7401 -213.2118 481.9583 -167.6250 -283.8354 -72.0259 -2030.1118 -1854.5040 -784.4385 -56.4590 -11.1220 127.3536 0 -1211.1508107 3.935E-9 3.708E-5 39.937023,-15.4441468,-24.4928761,-10.4168512,2.1475242,-1.1653965 C01 [X(C24H30N1O3)] -6.8240787 0.4317037 0.748406 @ -0.000125948 -0.000006069 0.000045786 0.000044104 0.000090784 0.000084062 -0.000110799 -0.000021518 -0.000010156 0.000022387 -0.000044546 -0.000008486 -0.000037123 0.000007915 -0.000011294 -0.000002634 0.000056179 -0.000010525 0.000010914 -0.000012778 0.000016900 -0.000014348 0.000001900 -0.000002110 0.000030112 0.000003827 0.000018017 0.000039781 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0.000033002 -0.000011880 0.000025856 0.000012235 0.000005582 0.000009218 -0.000000748 0.000009043 0.000003308 0.000032744 -0.000000892 -0.000007967 0.000002895 0.000016155 0.000010121 0.000003109 0.000006504 0.000005091 0.000021294 -0.000001970 -0.000003591 0.000006026 -0.000008765 -0.000002299 0.000000868 0.000005616 0.000004744 -0.000013255 -0.000012670 -0.000004261 -0.000012437 0.000018563 -0.000003681 -0.000001619 0.000039398 0.000029561 0.000038256 0.000025997 0.000008351 -0.000000152 -0.000011687 0.000011702 0.000001652 0.000011246 0.000016453 -0.000023492 0.000016033 0.000011922 -0.000025298 -0.000001017 0.000014688 0.000002577 -0.000000227 -0.000004194 -0.000003107 -0.000000790 0.000002827 -0.000003104 0.000004177 0.000007087 -0.000003235 -0.000003163 -0.000006374 -0.000000787 0.000016764 0.000007234 -0.000000677 350.26169999999973 AuxInfo=1/0/N:14,13,12,27,28,23,25,24,26,19,21,20,22,7,8,9,10,17,18,5,6,11,15,16,4,2,3,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,23.3,25.4,26.1/rA:58OO1ON4CCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s12;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000200777 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H30NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 1 1 AuxInfo=1/0/N:14,13,12,27,28,23,25,24,26,19,21,20,22,7,8,9,10,17,18,5,6,11,15,16,4,2,3,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,23.3,25.4,26.1/rA:58OO1ON4CCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s12;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17654.inp" -scrdir="/scratch/" chk=000200777-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 000200777 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 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000591 0.000117 0.088507 0.022725 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.029551e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2721.6404511054 340 792 340 102 102 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 58 58 58 1.00e+00 60 F C24H30NO3(1+) 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 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:14,13,12,27,28,23,25,24,26,19,21,20,22,7,8,9,10,17,18,5,6,11,15,16,4,2,3,1/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,23.3,25.4,26.1/rA:58OO1ON4CCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s12;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2784244 0.1112497 0.0971937 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= 26106 NPrTT= 132006 LenC2= 22248 LenP2D= 67496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 8.67D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 328 328 328 328 328 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1210.65021925672 -1210.62260423331 0.027615023405 -1210.95344314241 -0.330838909098 -1210.99663036697 -0.043187224557 -1211.14461678295 -0.147986415985 -1211.14959398907 -0.004977206120 -1211.15026894390 -0.000674954825 -1211.15049138569 -0.000222441794 -1211.15051131878 -0.000019933083 -1211.15065618185 -0.000144863075 -1211.15066912676 -0.000012944909 -1211.15066449286 0.000004633900 -1211.15067002173 -0.000005528866 -1211.15067023297 -0.000000211245 -1211.15067023805 -0.000000005079 -1211.15067023846 -0.000000000409 -1211.15067023866 -0.000000000197 -1211.15067023873 -0.000000000074 -1211.15067024 18 1.204963575147e+03 -8.239033981059e+03 3.101279284568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652260 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 3.79D+02 5.78D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.10D+02 1.99D+00. 174 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 4.10D-01 5.97D-02. 174 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.42D-04 6.37D-04. 101 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 3.33D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 3.74D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.35D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 806 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.605 16.864 260.265 6.181 10.963 233.810 418.229 23.389 458.387 4.263 32.456 481.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17410.500S Sat Nov 4 22:11:08 2017 -18.92353 -18.87481 -18.84670 -14.26507 -10.13585 -10.11005 -10.10938 -10.09837 -10.09674 -10.09145 -10.07388 -10.05288 -10.05174 -10.04962 -10.04433 -10.03646 -9.99727 -9.99646 -9.98485 -9.98139 -9.98120 -9.98108 -9.98062 -9.98035 -9.97820 -9.97807 -9.97713 -9.97645 -1.12633 -1.07350 -1.05019 -1.01950 -0.91080 -0.86618 -0.86308 -0.85793 -0.84909 -0.83088 -0.80571 -0.79306 -0.75250 -0.74929 -0.74767 -0.74719 -0.73960 -0.72430 -0.70027 -0.68702 -0.65178 -0.64275 -0.62904 -0.62831 -0.62194 -0.61474 -0.60495 -0.59821 -0.58181 -0.57830 -0.57087 -0.55279 -0.54708 -0.53942 -0.53538 -0.52982 -0.52824 -0.52131 -0.51753 -0.51450 -0.50991 -0.50095 -0.49028 -0.48899 -0.48774 -0.47893 -0.47337 -0.47277 -0.46926 -0.46617 -0.45832 -0.45578 -0.45542 -0.45194 -0.44703 -0.44604 -0.44160 -0.43687 -0.43434 -0.41627 -0.40248 -0.39590 -0.39104 -0.38784 -0.37916 -0.37578 -0.36939 -0.36106 -0.34675 -0.31954 -0.30191 -0.30113 -0.29707 -0.29370 -0.16030 -0.12094 -0.12049 -0.11673 -0.11330 -0.10719 -0.09727 -0.09294 -0.08045 -0.07372 -0.06065 -0.05737 -0.04980 -0.04850 -0.03871 -0.03478 -0.02518 -0.02106 -0.02011 -0.01485 -0.00572 0.00715 0.01020 0.01575 0.01907 0.02054 0.02122 0.02389 0.02672 0.02867 0.04070 0.04355 0.04514 0.04756 0.05415 0.05600 0.06179 0.06718 0.06908 0.06985 0.07268 0.07604 0.07965 0.08337 0.08519 0.09223 0.09524 0.09675 0.09949 0.10270 0.11182 0.12246 0.12860 0.13427 0.13944 0.14423 0.14876 0.14933 0.15325 0.15997 0.16126 0.16682 0.17008 0.17196 0.17498 0.18097 0.18425 0.18931 0.19480 0.19590 0.19920 0.20302 0.20551 0.21034 0.21399 0.21743 0.23131 0.23574 0.24078 0.25125 0.25737 0.26242 0.26639 0.27225 0.27532 0.27752 0.27827 0.28407 0.28708 0.29044 0.29439 0.29560 0.30077 0.30569 0.30969 0.31339 0.31518 0.32202 0.32791 0.33138 0.33378 0.33555 0.33756 0.34776 0.35099 0.35431 0.35604 0.36381 0.36632 0.36855 0.37966 0.38652 0.39737 0.40249 0.41048 0.41599 0.42138 0.42750 0.43437 0.43922 0.44141 0.44968 0.46066 0.49145 0.50032 0.50460 0.51386 0.52529 0.54001 0.54354 0.54869 0.55143 0.56261 0.57731 0.58443 0.59847 0.60575 0.61753 0.63866 0.64509 0.64944 0.65996 0.67995 0.68405 0.71307 0.72241 0.72925 0.73576 0.75420 0.77164 0.77682 0.78480 0.79741 0.80988 0.81932 0.83079 0.83334 0.83721 0.84353 0.85385 0.86248 0.87024 0.87323 0.89137 0.89862 0.90735 0.91303 0.92004 0.92958 0.93387 0.94513 0.95071 0.95685 0.98109 0.98447 0.98988 0.99169 1.00786 1.01735 1.02429 1.02793 1.03798 1.04998 1.06876 1.07184 1.07972 1.09290 1.09828 1.10237 1.12173 1.12967 1.14994 1.16426 1.16882 1.17385 1.20657 1.22525 1.23791 1.28196 1.30260 1.31754 1.32698 1.34939 1.41476 1.42476 1.44467 1.46495 1.61224 1.73088 1.73328 22.20926 22.28677 22.31244 22.38215 22.38640 22.42004 22.43961 22.45130 22.45953 22.48299 22.48376 22.49083 22.49488 22.50631 22.52795 22.53541 22.54978 22.57587 22.59591 22.60913 22.62013 22.63268 22.70653 22.71091 31.32025 41.42686 41.45551 41.49500 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 53 54 55 56 57 58 O O O N 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 H H H H H H -0.274201 -0.213961 -0.446143 -0.106215 -0.079763 -0.068289 -0.519824 -0.513718 -0.550066 -0.570638 0.004691 -0.317077 -0.586262 -0.703261 0.172161 -0.082765 0.352620 0.392701 -0.370226 -0.380460 -0.382866 -0.391662 -0.221435 -0.246851 -0.232046 -0.231182 -0.233199 -0.243858 0.292745 0.292245 0.268584 0.283592 0.282609 0.261876 0.304806 0.270583 0.270913 0.270427 0.277118 0.263589 0.287179 0.271641 0.265279 0.283256 0.237938 0.245097 0.272073 0.369533 0.281141 0.257588 0.226210 0.282764 0.241406 0.235203 0.230114 0.236972 0.242157 0.239156 1.00000 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.274201 -0.213961 -0.076610 -0.106215 0.212982 0.223956 0.032352 0.030767 0.025323 -0.029298 0.281809 0.233690 0.233915 0.051847 0.172161 -0.082765 0.352620 0.392701 -0.089086 -0.122873 -0.156656 -0.108898 0.019971 -0.011647 -0.001933 0.005791 0.008958 -0.004701 1.00000 6.77153648e+00 -3.35703231e-01 -1.16406664e+00 2.74604631e+02 1.68638333e+01 2.60264672e+02 6.18108732e+00 1.09628922e+01 2.33810214e+02 -16.6045 -3.0222 -0.0008 -0.0006 0.0005 6.1520 10.0573 19.0484 25.3351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7545 18.3180 25.1801 27.3039 38.1671 51.8204 69.2960 76.5835 94.8629 117.3652 144.0149 150.9942 180.2967 192.6044 218.4204 221.8720 239.7348 252.4260 265.7929 278.6933 290.3765 311.3665 336.0289 350.1304 356.5969 359.9826 383.0179 389.8584 398.1850 402.8473 406.9447 429.0910 439.3352 464.1145 477.9766 508.0518 517.4127 542.9208 560.3712 597.7147 615.3566 615.9137 636.8108 666.0169 678.5598 695.9583 705.4975 707.8394 737.3262 750.1893 766.7594 780.3287 796.6849 803.2648 833.2355 854.8542 857.8029 863.4450 869.2871 881.0666 884.9917 895.2292 910.5784 921.5080 937.7571 941.1472 956.3691 965.2198 982.6751 986.9563 989.3929 989.8352 999.6754 1003.6648 1006.1402 1007.6597 1017.5913 1024.6730 1027.6497 1030.5710 1034.0259 1043.8100 1084.3243 1090.7472 1092.7049 1097.2181 1118.7781 1125.0103 1152.8288 1152.9811 1162.8266 1166.2652 1174.0177 1176.9217 1178.6555 1186.8013 1192.2248 1192.7193 1195.6056 1217.0004 1225.3170 1257.9232 1265.5930 1288.2865 1295.5030 1311.0723 1312.5551 1317.2482 1319.7575 1326.0751 1326.8587 1327.9739 1337.8807 1354.1260 1364.8247 1377.0008 1379.5771 1381.3821 1412.6167 1433.9176 1434.5517 1435.9078 1460.5299 1469.9729 1476.5722 1477.9377 1478.9861 1481.3552 1488.4583 1492.9312 1501.2628 1511.3579 1513.8677 1590.6641 1592.1017 1606.6833 1606.9319 1622.6792 3006.8076 3023.1102 3024.8512 3027.6650 3036.6964 3036.8411 3039.6333 3045.1240 3063.0732 3076.4244 3077.6437 3081.1389 3090.1006 3097.6868 3106.7924 3109.1942 3127.7149 3128.1583 3138.1804 3139.5052 3141.5801 3146.6868 3149.3176 3151.3404 3162.1534 3162.3969 3172.6103 3173.0620 3173.8881 3525.9464 4.0303 3.9079 3.9772 4.6512 3.9453 4.7788 4.9606 6.4028 2.3188 5.8695 2.2519 3.6131 2.2862 1.6428 4.6458 1.9470 3.9073 1.9258 2.4097 5.0129 2.6829 2.6016 4.1586 2.8112 5.3326 2.1381 2.6095 2.9321 2.9463 2.7984 2.5973 2.7046 2.9567 3.8257 2.1788 3.6927 3.7064 3.3925 4.9893 5.1260 6.4144 6.4279 3.4589 6.1373 3.9783 6.9318 1.9873 1.8954 3.5451 2.8162 1.7988 2.4753 1.2974 1.6052 2.2659 2.8027 1.2487 1.2419 2.5146 1.5457 3.0312 3.4439 3.3531 2.8553 1.5943 1.8303 2.9398 3.4488 1.4186 1.4441 4.4777 5.3665 2.7699 1.6627 1.3287 2.6160 1.8682 1.9473 2.2294 2.1972 1.8222 2.0734 1.6165 1.6663 1.7051 1.9379 2.4523 2.1930 2.4762 1.8106 1.3076 1.5779 1.0586 1.0636 1.4812 1.5269 1.3864 1.4672 1.6439 1.3443 1.1686 1.4359 1.5285 1.4753 1.4329 1.3967 1.2979 1.3178 1.3362 1.3666 1.3975 1.3829 1.4483 1.4295 1.3277 1.4196 8.4430 8.9874 1.2004 1.1520 2.1902 2.2123 1.0648 1.0471 1.0640 2.1670 2.2288 1.0547 1.0613 1.0683 1.0633 1.0679 1.0795 6.1720 6.2913 6.5502 6.1461 10.0373 1.0378 1.0682 1.0644 1.0782 1.0654 1.0618 1.0384 1.0648 1.0868 1.0897 1.1015 1.1014 1.1036 1.0979 1.0996 1.1041 1.0855 1.0852 1.0888 1.0878 1.0982 1.1032 1.0931 1.0935 1.0966 1.0960 1.1023 1.0983 1.1004 1.0653 0.0000 0.0008 0.0015 0.0020 0.0034 0.0076 0.0140 0.0221 0.0123 0.0476 0.0275 0.0485 0.0438 0.0359 0.1306 0.0565 0.1323 0.0723 0.1003 0.2294 0.1333 0.1486 0.2767 0.2030 0.3995 0.1632 0.2256 0.2626 0.2752 0.2676 0.2534 0.2934 0.3362 0.4855 0.2933 0.5616 0.5846 0.5892 0.9231 1.0790 1.4311 1.4367 0.8264 1.6040 1.0793 1.9782 0.5828 0.5595 1.1355 0.9338 0.6231 0.8880 0.4852 0.6102 0.9269 1.2067 0.5414 0.5455 1.1195 0.7070 1.3987 1.6262 1.6381 1.4285 0.8260 0.9552 1.5843 1.8931 0.8071 0.8288 2.5825 3.0979 1.6309 0.9868 0.7925 1.5650 1.1398 1.2047 1.3871 1.3749 1.1479 1.3310 1.1198 1.1680 1.1995 1.3746 1.8085 1.6353 1.9389 1.4181 1.0418 1.2645 0.8597 0.8680 1.2124 1.2671 1.1611 1.2297 1.3846 1.1731 1.0338 1.3387 1.4424 1.4426 1.4169 1.4145 1.3174 1.3472 1.3712 1.4158 1.4496 1.4369 1.5274 1.5444 1.4571 1.5859 9.4676 10.1044 1.4113 1.3955 2.6557 2.6875 1.3383 1.3331 1.3668 2.7888 2.8724 1.3636 1.3854 1.4028 1.4120 1.4372 1.4576 9.2010 9.3958 9.9625 9.3507 15.5716 5.5283 5.7516 5.7379 5.8231 5.7885 5.7694 5.6528 5.8171 6.0080 6.0766 6.1474 6.1607 6.2090 6.2071 6.2536 6.2886 6.2567 6.2568 6.3178 6.3174 6.3861 6.4360 6.3875 6.3981 6.4603 6.4576 6.5368 6.5152 6.5312 7.8030 1.1334 0.4445 0.2057 0.8267 0.6476 0.0750 1.2796 0.1381 0.1710 2.6863 0.8182 0.8020 2.3490 1.3604 0.5204 0.2414 13.4185 11.3486 15.3035 0.7469 0.3922 105.6505 2.6086 5.0185 2.1124 3.6016 3.3439 42.4768 17.3123 4.7472 25.5067 1.3761 1.2388 2.3421 1.0336 0.1411 6.4170 3.8241 1.2489 26.5143 0.0021 0.6172 5.4347 22.9341 2.9090 8.6217 44.0191 45.9980 11.5760 49.8661 50.7567 18.5225 12.7131 7.3150 3.8542 16.7873 0.5338 0.5651 16.2490 2.4442 1.8644 15.5221 10.3304 8.8494 0.2665 4.4130 46.7732 26.3524 0.4189 0.2577 0.6007 3.2040 94.8953 13.9407 0.1711 52.0686 0.2629 10.3952 10.7537 5.2886 14.1451 23.7964 5.0839 25.2776 13.7913 1.5995 139.1718 154.9913 16.1508 12.5676 0.4234 0.5871 0.0576 0.5275 3.6912 12.2058 2.2164 0.6110 1.6200 2.7168 5.3422 15.6156 1.4309 4.8826 12.0292 10.3217 3.2972 4.9212 1.0162 1.4766 40.0644 8.4256 4.9471 2.2717 2.7038 9.9247 0.3945 0.1376 23.0710 24.2595 11.3565 18.9407 2.7046 17.4431 48.1479 18.2545 24.8868 5.7092 4.9131 42.9300 12.4999 22.3684 7.3511 0.9987 0.2636 25.7943 16.4754 116.2793 4.3281 2.1607 3.5713 9.9360 8.7375 2.1426 4.3230 13.0231 13.3318 10.4356 0.9564 14.4746 0.8004 8.9591 7.7134 25.1013 3.7882 0.6264 7.0338 2.3955 9.0989 3.2015 21.3227 17.8402 11.9626 15.4283 3.2723 12.3026 11.9966 22.1904 8 8 8 7 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 1 1 1 1 1 1 0.00 0.06 -0.01 0.02 0.04 -0.02 -0.01 -0.01 0.00 0.05 -0.05 -0.01 0.01 0.02 -0.01 0.00 -0.04 0.01 -0.07 0.00 0.04 -0.07 -0.04 0.06 0.01 0.09 -0.04 0.01 0.03 -0.01 0.00 0.07 -0.01 0.13 -0.03 -0.06 0.06 -0.13 0.01 0.18 -0.08 -0.06 0.00 0.04 -0.01 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