Gaussian 09 GINC-KIMIK2021 CBGUSER 000202274 EM64L-G09RevD.01 7-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 306.2521999999998 0 1 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,6,5,17,18,16,15,4,9,10,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32454.inp" -scrdir="/scratch/" chk=000202274.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 000202274 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 3 15 16 17 18 5 7 8 6 9 10 26 6 27 28 29 30 9 11 10 12 13 14 19 31 20 32 21 33 22 34 16 35 36 37 38 23 39 40 24 41 42 21 43 22 44 45 46 25 47 48 25 49 50 51 52 1.4267 1.4528 1.4971 1.501 1.5006 1.5598 1.5279 1.5268 1.5583 1.5195 1.5195 1.1068 1.5445 1.1041 1.1024 1.1038 1.1042 1.4213 1.3857 1.4201 1.386 1.3879 1.3878 1.4065 1.0887 1.4061 1.0902 1.4063 1.0868 1.4065 1.0865 1.5379 1.1028 1.1012 1.1113 1.1112 1.5377 1.1114 1.1116 1.5381 1.1119 1.111 1.3937 1.0879 1.3942 1.088 1.0886 1.0885 1.5337 1.1047 1.1087 1.5336 1.1088 1.1047 1.1055 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 16 16 17 1 1 1 5 5 7 6 6 6 9 9 10 3 3 3 6 6 27 4 4 4 5 5 29 3 3 9 3 3 10 4 4 7 4 4 8 7 7 19 8 8 20 9 9 21 10 10 22 1 1 1 16 16 35 2 2 2 15 15 37 2 2 2 23 23 39 2 2 2 24 24 41 11 11 21 12 12 22 13 13 19 14 14 20 17 17 17 25 25 47 18 18 18 25 25 49 23 23 23 24 24 51 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 17 18 18 5 7 8 7 8 8 9 10 26 10 26 26 6 27 28 27 28 28 5 29 30 29 30 30 9 11 11 10 12 12 7 13 13 8 14 14 19 31 31 20 32 32 21 33 33 22 34 34 16 35 36 35 36 36 15 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 21 43 43 22 44 44 19 45 45 20 46 46 25 47 48 47 48 48 25 49 50 49 50 50 24 51 52 51 52 52 117.1476 110.7997 111.0102 111.1194 113.5656 114.7415 106.7143 107.4787 107.3261 106.5546 106.855 106.5844 111.1139 106.4483 112.7206 112.7099 109.5473 109.0348 110.3098 110.9596 110.3137 106.6341 110.3618 109.484 109.4319 110.3974 110.3591 106.7326 112.1065 127.5193 120.3637 112.3714 126.7986 120.8294 113.7604 125.8045 120.4329 113.5646 126.2464 120.1876 119.0804 120.5628 120.3503 118.778 120.1087 121.1132 118.9331 120.9952 120.0702 118.8983 121.01 120.0914 103.1883 107.3247 111.2321 112.1619 112.743 109.9031 107.0323 114.3637 111.1878 109.8219 108.9391 105.4268 109.7855 112.6871 107.8395 109.8603 109.538 107.0393 109.7543 107.7208 112.7396 109.3884 109.9045 107.2364 120.5369 119.4419 120.0203 120.5284 119.4221 120.0494 120.6329 119.3588 120.0068 120.7783 119.2943 119.9273 111.0263 109.6974 109.3212 110.596 109.5798 106.509 111.1607 109.2579 109.6449 109.565 110.5877 106.5064 109.871 110.1811 110.1943 110.1697 110.1973 106.1695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 9 9 9 10 10 10 26 26 26 6 6 10 10 26 26 6 6 9 9 26 26 3 3 3 27 27 27 28 28 28 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 35 35 35 36 36 36 2 2 2 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 11 11 43 43 12 12 44 44 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 3 3 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 5 7 8 16 35 36 15 37 38 15 37 38 23 39 40 23 39 40 24 41 42 24 41 42 6 27 28 6 27 28 6 27 28 9 11 9 11 9 11 10 12 10 12 10 12 5 29 30 5 29 30 5 29 30 7 13 7 13 7 13 8 14 8 14 8 14 4 29 30 4 29 30 4 29 30 4 13 4 13 19 31 19 31 4 14 4 14 20 32 20 32 21 33 21 33 22 34 22 34 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 2 37 38 2 37 38 2 37 38 25 47 48 25 47 48 25 47 48 25 49 50 25 49 50 25 49 50 13 45 13 45 14 46 14 46 24 51 52 24 51 52 24 51 52 23 51 52 23 51 52 23 51 52 49.2416 -74.9387 167.2898 152.9571 -88.4259 31.8239 91.472 -30.4021 -149.6588 -144.5569 93.5689 -25.6878 -176.1874 61.0128 -56.9035 59.904 -62.8957 179.188 176.4689 57.453 -60.6605 -59.7425 -178.7584 63.1281 174.3539 52.7505 -64.0304 -57.6176 -179.2211 63.998 56.6598 -64.9436 178.2754 -174.2752 4.5417 58.379 -122.8042 -56.4132 122.4036 178.8974 -1.4085 -59.0326 120.6614 55.8629 -124.443 56.1761 -65.536 177.8064 -57.3352 -179.0473 64.2951 179.5161 57.804 -58.8535 -59.1559 121.3959 54.4479 -125.0002 178.5056 -0.9425 58.7389 -120.8245 -55.0502 125.3865 -179.1145 1.3222 0.7474 121.9176 -120.3321 121.186 -117.6439 0.1064 -120.8659 0.3043 118.0546 1.0494 -179.4697 -177.863 1.6179 179.7777 -1.1466 -1.4928 177.583 0.0469 179.6395 -179.6678 -0.0752 -179.6865 0.4197 -0.016 -179.9098 178.7815 -0.7807 -0.6327 179.8051 179.659 -0.5371 0.1221 179.9259 0.4287 -179.9041 -178.6491 1.0181 0.0579 -179.8524 179.9506 0.0403 -0.4338 -179.9803 179.1325 -0.414 -0.0808 179.8276 -179.8865 0.0219 -172.9967 -48.3129 66.6878 71.8084 -163.5077 -48.507 -52.8944 71.7894 -173.2098 -57.5206 179.9382 63.4918 66.9342 -55.6069 -172.0534 -175.7577 61.7011 -54.7453 57.3109 -63.7273 179.8955 175.2958 54.2577 -62.1195 -67.2193 171.7426 55.3654 0.5458 -179.9106 -179.1195 0.4241 -0.0098 -179.9177 179.9 -0.0079 55.2191 176.7833 -66.3882 177.2383 -61.1974 55.6311 -65.641 55.9233 172.7517 -55.1553 -176.7264 66.4502 65.7024 -55.8687 -172.6921 -177.194 61.2349 -55.5885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 105717 LenC2= 17832 LenP2D= 55314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.83D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00346 0.00418 0.00475 0.00515 0.00641 0.00841 0.01111 0.01175 0.01343 0.01411 0.01474 0.01565 0.01840 0.02000 0.02053 0.02059 0.02088 0.02089 0.02092 0.02094 0.02114 0.02131 0.02134 0.02157 0.02160 0.02174 0.02188 0.02821 0.02889 0.03553 0.03941 0.04219 0.04400 0.04544 0.04701 0.04840 0.04859 0.04974 0.05066 0.05346 0.05448 0.05571 0.05692 0.05789 0.05837 0.05962 0.06114 0.06614 0.07315 0.07740 0.07793 0.07880 0.07940 0.07977 0.08133 0.08473 0.08793 0.08899 0.09088 0.09116 0.09307 0.09465 0.09693 0.10817 0.11701 0.11918 0.12079 0.12320 0.12801 0.13352 0.15279 0.15552 0.15994 0.15998 0.15998 0.16000 0.16000 0.16011 0.16064 0.16314 0.17646 0.18622 0.20078 0.20916 0.21933 0.21998 0.22115 0.22643 0.22683 0.23014 0.24325 0.24789 0.24964 0.25276 0.26158 0.27368 0.27460 0.27650 0.28321 0.28382 0.28550 0.28744 0.29001 0.29675 0.30022 0.30753 0.31663 0.32090 0.32410 0.32467 0.32472 0.32493 0.32682 0.32736 0.32769 0.32950 0.32961 0.33084 0.33148 0.33175 0.33195 0.33237 0.33262 0.33352 0.33391 0.33576 0.33819 0.34839 0.34980 0.34993 0.35021 0.35045 0.35082 0.35203 0.35417 0.35824 0.38546 0.38863 0.41636 0.41653 0.42441 0.43453 0.44595 0.45485 0.45644 0.46724 0.46792 0.47640 0.48658 RFO step: Lambda=-1.74241259D-08. 1 2 3 0.00257013 0.00000251 0.00000000 0.00000103 0.00000002 0.00000002 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 A105 A106 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 2.75965 2.78523 2.79955 2.80858 2.80740 2.98659 2.90495 2.89232 2.97709 2.88322 2.88608 2.08507 2.95562 2.08748 2.08593 2.08748 2.08710 2.68753 2.65904 2.68505 2.65681 2.66046 2.66049 2.67785 2.06900 2.67834 2.06620 2.67851 2.07217 2.67897 2.07219 2.90390 2.09197 2.09569 2.11310 2.08923 2.91432 2.12359 2.08873 2.91500 2.08979 2.12256 2.67254 2.07110 2.67328 2.07120 2.07097 2.07122 2.92110 2.09223 2.09223 2.92175 2.09243 2.09226 2.09079 2.09761 2.03739 1.96992 1.96944 1.94036 1.98825 1.98996 1.89870 1.86441 1.84776 1.86585 1.86282 1.85182 1.93689 1.87800 1.96410 1.96368 1.91910 1.88447 1.90750 1.93976 1.92458 1.88756 1.91280 1.90458 1.90235 1.93103 1.92985 1.88266 1.97407 2.20623 2.10253 1.97706 2.19589 2.11006 1.97937 2.20715 2.09644 1.97888 2.20988 2.09417 2.08300 2.09406 2.10559 2.07685 2.08518 2.12115 2.08653 2.09784 2.09872 2.08474 2.09849 2.09994 1.84830 1.93423 1.93193 1.90652 1.94787 1.89504 1.94487 1.96802 1.89911 1.90732 1.87668 1.86386 1.93942 1.93134 1.90115 1.90323 1.91769 1.86973 1.93682 1.89024 1.94126 1.91985 1.90138 1.87324 2.09988 2.09174 2.09152 2.10161 2.09115 2.09042 2.09765 2.09286 2.09256 2.09891 2.09196 2.09232 1.93101 1.90932 1.89788 1.93182 1.91255 1.88025 1.93380 1.89612 1.90940 1.91103 1.93213 1.88023 1.92063 1.93011 1.90726 1.92961 1.90782 1.86747 0.75024 -1.39603 2.80675 2.92764 -1.28997 0.81370 1.40160 -0.75081 -2.81528 -2.66351 1.46727 -0.59721 -3.01487 1.15122 -0.89985 1.03493 -1.08217 -3.13323 3.01673 0.90776 -1.14671 -1.03281 3.14140 1.08693 3.08239 0.96340 -1.08595 -0.98745 -3.10644 1.12740 0.99680 -1.12219 3.11165 -3.05922 0.05336 1.01163 -2.15897 -0.96030 2.15229 3.10367 -0.05826 -1.03599 2.08527 0.94727 -2.21466 0.99711 -1.11991 3.11129 -1.00210 -3.11912 1.11208 -3.14028 1.02588 -1.02610 -1.04971 2.11467 0.93172 -2.18708 3.10476 -0.01404 1.04259 -2.07431 -0.94621 2.22007 -3.11951 0.04678 0.00166 2.10265 -2.09583 2.08724 -2.09495 -0.01025 -2.10291 -0.00192 2.08278 0.02122 -3.14156 -3.09329 0.02712 -3.13367 -0.02690 -0.02303 3.08373 0.00046 3.11917 -3.12191 -0.00320 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0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00003 0.00059 0.00060 0.00059 -0.00113 -0.00091 -0.00098 0.00064 0.00092 0.00090 0.00065 0.00092 0.00090 -0.00007 -0.00006 -0.00004 -0.00008 -0.00007 -0.00005 0.00018 0.00015 0.00016 0.00008 0.00005 0.00006 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00008 -0.00007 -0.00005 -0.00004 -0.00006 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00004 -0.00006 -0.00006 -0.00004 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00007 0.00007 0.00004 0.00005 0.00005 0.00007 0.00008 0.00008 0.00008 0.00007 0.00006 0.00006 -0.00006 -0.00003 -0.00004 -0.00002 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00007 -0.00003 -0.00007 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00223 0.00200 0.00210 0.00213 0.00189 0.00200 0.00225 0.00202 0.00212 0.00006 0.00009 0.00010 0.00005 0.00008 0.00009 0.00003 0.00006 0.00007 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00007 -0.00004 -0.00006 -0.00010 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00001 2.75964 2.78526 2.79963 2.80857 2.80741 2.98662 2.90493 2.89231 2.97709 2.88322 2.88611 2.08507 2.95562 2.08748 2.08593 2.08749 2.08710 2.68753 2.65906 2.68505 2.65683 2.66049 2.66050 2.67784 2.06900 2.67833 2.06620 2.67851 2.07217 2.67897 2.07219 2.90386 2.09196 2.09569 2.11307 2.08923 2.91432 2.12359 2.08875 2.91500 2.08980 2.12256 2.67256 2.07110 2.67330 2.07120 2.07097 2.07123 2.92111 2.09224 2.09223 2.92173 2.09242 2.09226 2.09080 2.09761 2.03737 1.96978 1.96951 1.94041 1.98824 1.98991 1.89873 1.86444 1.84775 1.86586 1.86283 1.85179 1.93689 1.87801 1.96409 1.96369 1.91909 1.88445 1.90749 1.93977 1.92460 1.88756 1.91280 1.90458 1.90234 1.93103 1.92986 1.88265 1.97406 2.20626 2.10251 1.97706 2.19589 2.11006 1.97938 2.20713 2.09646 1.97888 2.20988 2.09416 2.08301 2.09408 2.10557 2.07685 2.08516 2.12116 2.08652 2.09783 2.09874 2.08474 2.09848 2.09996 1.84843 1.93419 1.93198 1.90665 1.94765 1.89498 1.94472 1.96797 1.89916 1.90723 1.87693 1.86387 1.93944 1.93133 1.90116 1.90322 1.91770 1.86972 1.93683 1.89025 1.94127 1.91987 1.90134 1.87323 2.09989 2.09174 2.09151 2.10161 2.09117 2.09040 2.09764 2.09288 2.09255 2.09891 2.09197 2.09230 1.93100 1.90932 1.89792 1.93179 1.91257 1.88022 1.93380 1.89612 1.90942 1.91102 1.93212 1.88022 1.92066 1.93009 1.90727 1.92960 1.90784 1.86745 0.75083 -1.39543 2.80734 2.92651 -1.29088 0.81272 1.40224 -0.74990 -2.81439 -2.66286 1.46819 -0.59630 -3.01494 1.15116 -0.89989 1.03485 -1.08224 -3.13329 3.01692 0.90791 -1.14655 -1.03273 3.14145 1.08699 3.08240 0.96341 -1.08592 -0.98748 -3.10648 1.12738 0.99679 -1.12221 3.11165 -3.05931 0.05329 1.01157 -2.15901 -0.96036 2.15224 3.10364 -0.05827 -1.03602 2.08525 0.94726 -2.21464 0.99706 -1.11996 3.11125 -1.00215 -3.11918 1.11203 -3.14034 1.02583 -1.02615 -1.04975 2.11464 0.93166 -2.18714 3.10472 -0.01408 1.04259 -2.07430 -0.94622 2.22007 -3.11951 0.04678 0.00172 2.10272 -2.09576 2.08728 -2.09490 -0.01020 -2.10285 -0.00185 2.08286 0.02130 -3.14149 -3.09322 0.02718 -3.13373 -0.02694 -0.02307 3.08372 0.00050 3.11920 -3.12190 -0.00319 -3.12326 0.02187 -0.00342 -3.14147 3.10689 -0.01973 -0.01052 -3.13714 3.12289 -0.02357 0.00747 -3.13899 0.00270 3.13416 -3.10386 0.02760 0.00571 -3.13327 -3.13950 0.00471 -0.00975 -3.13491 3.11686 -0.00830 -0.00519 3.13301 3.14127 -0.00371 3.06828 -1.02854 0.98844 0.98428 -3.11253 -1.09555 -1.11127 1.07510 3.09207 -0.98904 -3.12167 1.11230 1.14444 -0.98820 -3.03741 -3.09436 1.05619 -0.99302 0.98818 -1.11181 3.12313 3.07961 0.97962 -1.06863 -1.15479 3.02841 0.98016 0.01376 3.13892 -3.11769 0.00747 -0.00143 -3.13964 3.13754 -0.00066 0.93922 3.07611 -1.15583 3.05864 -1.08766 0.96359 -1.15335 0.98354 3.03479 -0.94025 -3.07742 1.15446 1.15085 -0.98632 -3.03763 -3.06191 1.08410 -0.96720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.010379 0.002571 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.734279e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 3 15 16 17 18 5 7 8 6 9 10 26 6 27 28 29 30 9 11 10 12 13 14 19 31 20 32 21 33 22 34 16 35 36 37 38 23 39 40 24 41 42 21 43 22 44 45 46 25 47 48 25 49 50 51 52 1.4603 1.4739 1.4815 1.4862 1.4856 1.5804 1.5372 1.5306 1.5754 1.5257 1.5272 1.1034 1.564 1.1046 1.1038 1.1046 1.1044 1.4222 1.4071 1.4209 1.4059 1.4079 1.4079 1.4171 1.0949 1.4173 1.0934 1.4174 1.0965 1.4177 1.0966 1.5367 1.107 1.109 1.1182 1.1056 1.5422 1.1238 1.1053 1.5426 1.1059 1.1232 1.4142 1.096 1.4146 1.096 1.0959 1.096 1.5458 1.1072 1.1072 1.5461 1.1073 1.1072 1.1064 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 16 16 17 1 1 1 5 5 7 6 6 6 9 9 10 3 3 3 6 6 27 4 4 4 5 5 29 3 3 9 3 3 10 4 4 7 4 4 8 7 7 19 8 8 20 9 9 21 10 10 22 1 1 1 16 16 35 2 2 2 15 15 37 2 2 2 23 23 39 2 2 2 24 24 41 11 11 21 12 12 22 13 13 19 14 14 20 17 17 17 25 25 47 18 18 18 25 25 49 23 23 23 24 24 51 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 15 17 18 18 5 7 8 7 8 8 9 10 26 10 26 26 6 27 28 27 28 28 5 29 30 29 30 30 9 11 11 10 12 12 7 13 13 8 14 14 19 31 31 20 32 32 21 33 33 22 34 34 16 35 36 35 36 36 15 37 38 37 38 38 23 39 40 39 40 40 24 41 42 41 42 42 21 43 43 22 44 44 19 45 45 20 46 46 25 47 48 47 48 48 25 49 50 49 50 50 24 51 52 51 52 52 116.7338 112.8682 112.8408 111.1744 113.9185 114.0162 108.7872 106.8229 105.8691 106.9052 106.7316 106.1014 110.9753 107.6015 112.5346 112.5106 109.9562 107.9719 109.2916 111.1398 110.2703 108.1491 109.5956 109.1241 108.9969 110.6399 110.5724 107.8683 113.1056 126.4074 120.4663 113.2774 125.815 120.8974 113.4095 126.4605 120.1173 113.3816 126.6166 119.9869 119.347 119.981 120.6415 118.9949 119.4721 121.5327 119.5491 120.1976 120.2477 119.447 120.2345 120.3179 105.8998 110.823 110.6917 109.2356 111.6046 108.5779 111.4327 112.7592 108.8108 109.2813 107.5256 106.7915 111.1208 110.6578 108.928 109.0471 109.8754 107.1276 110.9716 108.3027 111.2261 109.9995 108.9408 107.3289 120.3145 119.8477 119.8353 120.4137 119.814 119.7722 120.1863 119.9123 119.8947 120.2584 119.8603 119.881 110.6389 109.3957 108.7408 110.6849 109.5811 107.7303 110.7988 108.6394 109.4007 109.4938 110.7027 107.7292 110.0439 110.5874 109.2778 110.5586 109.31 106.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 3 3 3 17 17 17 18 18 18 16 16 16 18 18 18 16 16 16 17 17 17 1 1 1 7 7 7 8 8 8 1 1 5 5 8 8 1 1 5 5 7 7 9 9 9 10 10 10 26 26 26 6 6 10 10 26 26 6 6 9 9 26 26 3 3 3 27 27 27 28 28 28 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 7 7 4 4 8 8 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 1 1 1 35 35 35 36 36 36 2 2 2 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 11 11 43 43 12 12 44 44 17 17 17 47 47 47 48 48 48 18 18 18 49 49 49 50 50 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 3 3 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 5 7 8 16 35 36 15 37 38 15 37 38 23 39 40 23 39 40 24 41 42 24 41 42 6 27 28 6 27 28 6 27 28 9 11 9 11 9 11 10 12 10 12 10 12 5 29 30 5 29 30 5 29 30 7 13 7 13 7 13 8 14 8 14 8 14 4 29 30 4 29 30 4 29 30 4 13 4 13 19 31 19 31 4 14 4 14 20 32 20 32 21 33 21 33 22 34 22 34 21 43 21 43 22 44 22 44 19 45 19 45 20 46 20 46 2 37 38 2 37 38 2 37 38 25 47 48 25 47 48 25 47 48 25 49 50 25 49 50 25 49 50 13 45 13 45 14 46 14 46 24 51 52 24 51 52 24 51 52 23 51 52 23 51 52 23 51 42.9855 -79.9865 160.815 167.7416 -73.9099 46.6215 80.3058 -43.0184 -161.3039 -152.6076 84.0681 -34.2173 -172.7395 65.96 -51.5575 59.297 -62.0035 -179.521 172.8461 52.0107 -65.7016 -59.1755 179.989 62.2767 176.6078 55.1986 -62.2203 -56.5769 -177.9861 64.595 57.1125 -64.2967 178.2844 -175.2807 3.0573 57.9621 -123.6999 -55.0211 123.3169 177.8275 -3.3378 -59.3577 119.477 54.2748 -126.8905 57.1302 -64.166 178.2639 -57.4162 -178.7125 63.7174 -179.925 58.7787 -58.7914 -60.144 121.1617 53.3837 -125.3106 177.8897 -0.8046 59.7358 -118.8493 -54.2141 127.2009 -178.7345 2.6804 0.095 120.473 -120.0823 119.59 -120.032 -0.5874 -120.4881 -0.1102 119.3345 1.2159 -179.9981 -177.2322 1.5538 -179.546 -1.5414 -1.3196 176.685 0.0264 178.7152 -178.8723 -0.1836 -178.9481 1.2543 -0.1955 -179.9932 178.0135 -1.1265 -0.6013 -179.7413 178.9287 -1.3498 0.4282 -179.8503 0.1549 179.5736 -177.8363 1.5825 0.3277 -179.5233 -179.879 0.2701 -0.5578 -179.6175 178.5817 -0.4779 -0.297 179.5088 179.9819 -0.2123 175.6712 -59.0452 56.5129 56.2733 -178.4432 -62.885 -63.8005 61.4831 177.0412 -56.6709 -178.8637 63.7244 65.5688 -56.6241 -174.036 -177.2954 60.5117 -56.9001 56.6215 -63.6997 178.9448 176.4498 56.1286 -61.2269 -66.1619 173.5169 56.1613 0.7867 179.8465 -178.6322 0.4276 -0.0833 -179.889 179.7677 -0.038 53.8129 176.2485 -66.2212 175.2477 -62.3167 55.2136 -66.0795 56.356 173.8864 -53.871 -176.3236 66.1436 65.9401 -56.5124 -174.0453 -175.432 62.1154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,6,5,17,18,16,15,4,9,10,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081493 0.1206091 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0.00218 -0.00002 0.00039 0.00272 -0.00115 -0.00079 0.00023 -0.00044 0.00052 0.00021 0.00009 -0.00041 0.00058 -0.00029 -0.00010 0.00116 0.00009 0.00033 0.00010 0.00075 -0.00003 -0.00001 -0.00009 -0.00006 -0.00002 0.00012 0.00015 0.00011 0.00014 -0.00003 0.00001 0.00011 0.00004 0.00001 0.00003 0.00002 0.00343 -0.00057 -0.00018 -0.00219 -0.00846 -0.00069 -0.00017 -0.00080 -0.00023 -0.00112 -0.00066 0.00158 -0.00018 0.00218 0.00703 -0.00837 0.01778 -0.01584 -0.00326 -0.01065 0.00894 0.00175 -0.00703 0.00066 0.05316 -0.01322 -0.01202 -0.01601 0.02111 -0.00885 -0.00571 -0.00182 0.00355 -0.01207 -0.01742 0.02703 0.01636 -0.02011 -0.03408 0.00326 0.02738 -0.02802 0.02288 -0.02823 0.00400 0.00661 -0.00171 -0.04299 0.00714 -0.00461 0.01581 0.02817 0.01828 -0.00093 0.00248 0.02316 -0.01561 -0.22412 0.00008 -0.00726 -0.00121 -0.00432 0.00247 0.00031 0.00035 -0.00351 -0.00216 0.01470 -0.00306 0.00021 -0.00228 -0.00129 0.08146 0.04395 0.18185 -0.30530 -0.10288 -0.13481 -0.06504 -0.27801 -0.01885 -0.33275 0.02375 -0.17886 -0.36598 -0.09246 0.25613 0.17296 -0.10621 0.03420 0.32571 -0.32920 0.00432 -0.37919 -0.41131 0.81725 -0.40299 0.44875 0.21204 0.60442 0.56813 0.18088 -0.16204 -0.41057 0.38775 -0.13728 0.10160 0.28396 -0.11642 0.27319 -0.75652 0.26506 0.40951 -0.08054 -0.67061 0.57965 1.48069 -0.28190 -0.21720 -0.18773 -0.24658 -0.13820 -0.05151 0.17374 -0.06843 0.09491 -0.10338 0.01122 0.04500 -0.06500 -0.01422 -0.02261 -0.19740 0.21056 -0.06466 0.14157 0.40415 0.27034 -0.55796 -0.13758 -0.36366 0.12119 0.11333 0.15181 -0.14600 0.31631 0.12649 -0.00978 -0.08605 -0.05085 -0.36776 -0.33448 -0.35186 -0.03648 -0.65653 -0.05633 0.05188 0.01768 0.53827 0.79873 0.01709 -0.37765 0.58641 -0.47050 0.10500 -0.20497 -0.20997 -0.36606 -0.13062 0.12776 0.64334 -0.07567 -0.26137 -0.13816 -0.01452 0.46736 0.86523 -0.09580 0.27830 0.36444 -0.62653 0.12540 -0.29696 -0.01113 -0.02599 -0.01532 0.03962 -0.05579 0.07926 0.04367 -0.07977 0.06568 -0.12635 -0.04952 -0.10485 -0.11394 -0.02546 -0.18866 -0.27850 0.11372 1.10719 -0.77246 -0.34754 0.39192 0.27207 0.47566 0.10723 -0.23074 0.27241 -0.03647 0.14974 -0.44829 0.20086 -0.09835 -0.77514 0.20826 -0.35956 -0.45391 0.93680 -0.30740 0.19563 -0.07860 -0.00084 -0.00015 -0.12832 1.98460 -0.24472 -0.76393 -0.03158 -0.02307 -0.08976 0.07691 1.39499 1.10799 -0.56704 0.03601 0.00867 0.21275 0.19243 -0.07971 0.29287 -0.18352 -0.07445 0.12756 -0.04124 -0.08372 -0.03722 -0.34532 0.01771 0.09509 0.21130 0.19385 -0.01881 -0.03895 -0.46094 -0.15235 0.08883 -0.00796 -0.00171 -0.07873 -0.00253 0.00543 0.00052 -0.00200 -0.03224 -0.02332 -0.06428 -0.02857 -0.05511 0.00026 0.04051 0.08767 -0.00067 0.00227 -0.00033 0.00082 -0.00382 -0.00368 -0.00561 0.00152 -0.06287 0.00379 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.9562 0.8033 0.7143 1.4387 -134.8152 -143.2266 -148.2824 3.0803 7.0855 1.3637 7.2929 -1.1185 -6.1744 3.0803 7.0855 1.3637 79.5183 5.9235 1.4139 27.9968 3.5759 -9.0872 17.6656 -3.9253 -26.0215 13.6978 -10303.9744 -2648.5919 -979.3414 -45.3318 -74.3396 -16.7389 -27.5888 -83.3527 -9.6070 -2183.7420 -1994.7311 -609.1069 74.0182 -73.2005 -45.2299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,6,5,17,18,16,15,4,9,10,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887965 0.1137748 0.0975287 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= 293 293 293 294 294 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 17633 LenP2D= 54421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.09D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.81089093169 -1020.94875302404 -0.137862092346 -1021.20487185010 -0.256118826062 -1021.20652374207 -0.001651891971 -1021.21178266093 -0.005258918856 -1021.21225611938 -0.000473458448 -1021.21230592307 -0.000049803693 -1021.21231488424 -0.000008961174 -1021.21248330668 -0.000168422440 -1021.21249618743 -0.000012880748 -1021.21249476202 0.000001425409 -1021.21249651379 -0.000001751766 -1021.21249652111 -0.000000007317 -1021.21249652187 -0.000000000759 -1021.21249652197 -0.000000000103 -1021.21249652201 -0.000000000039 -1021.21249652 16 1.016614924495e+03 -6.727877221387e+03 2.513128345074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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. -3.76196408e-01 3.16027757e-01 2.81026208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 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 0.001572744 -0.005392724 -0.009085279 -0.001860671 -0.006477349 -0.019838409 0.005911368 -0.004739799 -0.005347932 0.003432440 0.002105193 -0.002252170 -0.002340651 -0.003303326 0.006024341 0.004626535 0.002327218 0.011646805 0.011811854 -0.005640762 0.009657908 0.004251113 0.015693394 0.011267961 0.000437953 -0.007553948 0.005839538 -0.007159527 0.003846368 0.003975081 -0.009869710 -0.000059712 -0.004199455 -0.008440970 -0.008186112 -0.004160466 0.002283416 0.006242924 -0.001073646 0.006826237 -0.001311590 -0.000832095 0.001498992 -0.008991320 -0.008969082 -0.006256418 0.001518551 0.016710142 0.003060677 -0.000894001 0.014096974 0.001560128 0.000077407 0.013145556 -0.009450238 0.000516227 -0.005623948 -0.004112786 -0.008007379 -0.004832036 0.005708676 0.011208707 -0.000935630 0.012606922 -0.001170814 -0.001402925 0.001096996 0.006763270 0.001711708 -0.003048980 -0.006185430 0.001271643 -0.005613779 0.001947068 0.001165105 -0.001938494 -0.000941197 -0.000977791 0.000473636 -0.001576629 -0.002042354 -0.001586329 0.001556989 -0.001359817 0.000341552 0.001586663 -0.000199421 0.001211097 -0.000409711 -0.000493695 -0.003018631 -0.001963764 -0.001771612 -0.002144713 -0.000358218 0.000038200 0.005625659 0.002206222 0.001875052 0.005265640 0.003472813 0.001954129 -0.007711600 0.001331120 0.002841566 -0.004060051 0.002937842 0.000239246 -0.001071722 0.003711944 -0.000318849 -0.002184465 0.003381553 0.003045630 -0.000610013 -0.002684891 -0.005355539 -0.001692585 -0.001572015 -0.001417467 0.000097535 0.003115841 -0.001650647 0.000256206 0.001675530 -0.005506793 -0.003422709 0.003002079 -0.003180101 0.000716318 -0.004486965 -0.003043494 0.000308985 0.004876593 -0.001915707 0.004440958 -0.002399631 -0.001922689 0.000119372 0.001720667 -0.001685715 0.000993915 -0.001541444 -0.000860921 0.001856657 0.000668979 -0.000913296 -0.001082332 -0.001538507 -0.001445437 -0.000879802 0.000352484 0.000602759 0.001163595 -0.000456408 -0.002494924 0.019838409 0.005139094 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.22186509141 -1021.22199864775 -0.000133556339 -1021.22199688699 0.000001760762 -1021.22205825496 -0.000061367965 -1021.22206571898 -0.000007464021 -1021.22206326801 0.000002450968 -1021.22206627487 -0.000003006860 -1021.22206629331 -0.000000018437 -1021.22206629431 -0.000000001000 -1021.22206629445 -0.000000000145 -1021.22206629448 -0.000000000026 -1021.22206629 11 1.015841907617e+03 -6.660667229957e+03 2.479945273645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299550 IEndB= 299550 NGot= 939524096 MDV= 939333907 LenX= 939333907 LenY= 939241050 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761007 -13.984673 -9.965633 -9.936211 -9.914828 -9.914493 -9.913595 -9.913180 -9.907594 -9.905043 -9.904947 -9.902266 -9.902006 -9.901569 -9.901294 -9.901012 -9.900084 -9.900033 -9.898411 -9.897799 -9.896546 -9.893366 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13226 0.85940 0.92938 0.94526 0.96424 1.23543 1.25202 0.15431 0.40176 0.43394 1.15951 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13233 0.85936 0.93357 0.95358 0.93866 1.25582 1.22821 0.16264 0.42410 0.42773 1.15939 0.83090 0.82859 0.75854 0.89336 0.90533 1.21258 0.05845 0.02847 0.40158 1.17442 0.81362 0.73000 0.62571 0.78033 0.87359 0.86926 -0.02652 0.08329 0.07935 1.17426 0.81391 0.71392 0.72408 0.90720 0.87625 0.86029 0.25018 0.16667 0.08949 1.17431 0.81417 0.72367 0.63734 0.88767 0.92664 0.83714 0.15133 0.23337 0.09569 1.17433 0.81417 0.72390 0.63878 0.85136 0.91910 0.87040 0.09691 0.20305 0.14887 1.17437 0.81373 0.75256 0.39697 0.88803 0.87725 0.83089 -0.02098 -0.04183 0.05053 1.17436 0.81372 0.75261 0.40918 0.89454 0.88523 0.81987 -0.14453 -0.01236 0.11270 1.17437 0.81379 0.75358 0.39354 0.87534 0.90161 0.81516 -0.09784 -0.08289 0.06313 1.17437 0.81380 0.75275 0.39491 0.92462 0.86277 0.80535 -0.18254 -0.02485 0.10370 1.17436 0.81401 0.75000 0.56069 0.90008 0.89882 0.82304 0.23263 0.05463 0.18434 1.17437 0.81401 0.75076 0.56478 0.94458 0.87609 0.79834 0.16157 0.13902 0.21339 1.17437 0.81403 0.75026 0.56190 0.89774 0.89909 0.82230 0.22426 0.11794 0.21171 1.17437 0.81403 0.74976 0.56009 0.92891 0.88088 0.80955 0.18240 0.14014 0.23049 1.17441 0.81406 0.74492 0.62991 0.73281 0.94257 0.90730 0.02468 0.17669 0.14109 1.17432 0.81412 0.73220 0.64019 0.80095 0.94226 0.89209 0.03017 0.19222 0.16710 1.17435 0.81420 0.73170 0.62889 0.90221 0.81026 0.91272 0.10190 0.08527 0.19444 1.17436 0.81421 0.73255 0.62507 0.85330 0.86812 0.90049 0.07748 0.14178 0.17965 1.17441 0.81414 0.75262 0.54089 0.88176 0.89629 0.82679 0.08359 0.07452 0.21088 1.17441 0.81415 0.75346 0.53180 0.90826 0.88950 0.80566 -0.04523 0.17764 0.22453 1.17441 0.81416 0.75428 0.52978 0.87548 0.91133 0.81677 0.04151 0.16054 0.15727 1.17442 0.81416 0.75426 0.52933 0.92871 0.87449 0.79983 0.09150 0.08683 0.18166 1.17429 0.81423 0.72397 0.62411 0.85770 0.89745 0.90407 0.05752 0.15828 0.18319 1.17429 0.81423 0.72408 0.62202 0.87263 0.87734 0.90860 0.08924 0.12372 0.18158 1.17431 0.81428 0.72423 0.61325 0.88805 0.85505 0.90989 0.16705 0.06030 0.19251 0.51654 0.24366 0.51358 0.24548 0.51720 0.24456 0.51520 0.25689 0.51508 0.25204 0.51601 0.23097 0.51310 0.20981 0.51659 0.24184 0.51671 0.24287 0.51564 0.26441 0.51838 0.28087 0.51087 0.29491 0.51367 0.27056 0.50993 0.31782 0.51903 0.27564 0.51766 0.26926 0.51059 0.32214 0.51631 0.25950 0.51628 0.26086 0.51628 0.25994 0.51640 0.26143 0.51384 0.29440 0.51211 0.28305 0.51209 0.28417 0.51383 0.29416 0.51561 0.27028 0.51302 0.29769 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N 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 -0.316002 -0.077196 -0.003054 -0.576238 -0.481324 -0.440867 0.278476 0.294686 0.390211 0.375127 -0.392598 -0.436907 -0.473600 -0.470628 -0.288450 -0.385618 -0.355931 -0.367006 -0.255879 -0.234188 -0.235537 -0.235173 -0.394821 -0.387721 -0.398928 0.239805 0.240940 0.238232 0.227911 0.232878 0.253018 0.277086 0.241567 0.240418 0.219944 0.200750 0.194215 0.215768 0.172244 0.205329 0.213085 0.167270 0.224182 0.222855 0.223774 0.222167 0.191754 0.204835 0.203736 0.192013 0.214108 0.189284 0.00000 -3.79787969e-01 3.15380331e-01 3.89494018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9653 0.8016 0.9900 1.5983 -134.4698 -143.0986 -148.8702 2.1283 7.5404 1.3758 7.6764 -0.9524 -6.7240 2.1283 7.5404 1.3758 67.7021 -3.0345 5.7949 30.1848 -2.1356 4.1381 11.7535 -0.9666 -28.4583 11.5556 -10926.8603 -2833.6362 -985.5018 -241.8638 15.2332 -197.0863 -8.3395 -35.9225 8.1763 -2297.1644 -2116.7613 -639.1582 81.0116 -63.4908 -96.2183 0 -1021.2220663 7.812E-9 5.62E-6 5.7072105,-0.7080744,-4.999136,1.5823164,5.6061053,1.0228689 C01 [X(C23H27N1O1)] -0.379788 0.3153803 0.389494 @ 0.000000885 0.000017328 -0.000004488 -0.000018897 0.000007623 0.000002169 0.000011440 -0.000001324 0.000005411 0.000003738 0.000002618 0.000004821 -0.000001638 -0.000004705 0.000005815 -0.000001113 -0.000004060 -0.000005176 -0.000007862 -0.000012495 0.000000839 -0.000002828 -0.000000481 0.000007021 0.000000882 -0.000008042 0.000004529 -0.000004639 -0.000004663 0.000004321 0.000000495 0.000004341 0.000000177 0.000004966 -0.000007705 -0.000000854 0.000006878 0.000008371 0.000001131 0.000006576 -0.000005985 0.000004121 -0.000002513 -0.000011361 -0.000004428 0.000012024 0.000007060 -0.000008097 0.000010623 -0.000006568 -0.000010832 0.000002094 -0.000001114 -0.000001209 -0.000003405 -0.000004127 0.000001472 -0.000007257 -0.000004211 0.000000440 0.000007133 -0.000000979 0.000008559 0.000003548 0.000001089 0.000005387 -0.000004308 0.000000268 -0.000000753 -0.000012900 0.000018238 -0.000006576 0.000016842 -0.000004606 -0.000013382 -0.000002068 -0.000003128 0.000006340 -0.000003100 -0.000000786 0.000002541 -0.000002630 -0.000001699 0.000000915 -0.000001793 -0.000003793 0.000005811 -0.000001562 -0.000002724 0.000004522 0.000003017 -0.000000180 0.000002512 -0.000001623 0.000002018 0.000000299 0.000000671 -0.000004116 0.000008402 -0.000002405 -0.000003230 0.000005234 -0.000002624 0.000001281 -0.000003969 -0.000007505 0.000003056 -0.000000424 0.000001889 0.000000209 0.000004085 -0.000004374 -0.000000514 -0.000003931 0.000004754 0.000005811 -0.000001494 0.000005353 0.000006324 0.000000090 -0.000000739 -0.000002392 -0.000007340 -0.000000678 -0.000000406 -0.000003510 0.000005863 0.000002362 0.000003126 0.000001629 -0.000001768 0.000001858 0.000003070 -0.000000303 0.000003959 -0.000001398 -0.000005348 0.000003012 -0.000001588 0.000005906 -0.000002968 -0.000001650 0.000004195 -0.000005375 -0.000003650 0.000002474 -0.000007155 -0.000004363 0.000003727 -0.000006479 -0.000001784 0.000004003 -0.000005902 -0.000001473 0.000004510 -0.000004578 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,6,5,17,18,16,15,4,9,10,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000202274 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,6,5,17,18,16,15,4,9,10,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11026.inp" -scrdir="/scratch/" chk=000202274-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 000202274 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 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000051 0.076362 0.024020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2143.6580378765 304 708 304 90 90 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 C23H27NO 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 0 306.2521999999998 AuxInfo=1/0/N:25,21,22,19,20,23,24,13,14,11,12,6,5,17,18,16,15,4,9,10,7,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,19.3,20.3,21.3,22.3/rA:52ONCCCCC3C3C3C3C3C3C3C3CCCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s4s5;s3;s3;s4s7;s4s8;s7;s8;s9;s10;s1;s2s15;s2;s2;s11;s12;s13s19;s14s20;s17;s18;s23s24;s4;s5;s5;s6;s6;s11;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887965 0.1137748 0.0975287 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= 20910 NPrTT= 105717 LenC2= 17633 LenP2D= 54421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.09D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 290 290 290 291 291 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1020.84127979707 -1020.97047466415 -0.129194867083 -1021.21395298709 -0.243478322935 -1021.21562099656 -0.001668009470 -1021.22163573337 -0.006014736808 -1021.22232756081 -0.000691827439 -1021.22237843492 -0.000050874118 -1021.22238741368 -0.000008978755 -1021.22205700341 0.000330410274 -1021.22206757289 -0.000010569488 -1021.22206643235 0.000001140546 -1021.22206782577 -0.000001393424 -1021.22206783116 -0.000000005386 -1021.22206783213 -0.000000000970 -1021.22206783226 -0.000000000136 -1021.22206783224 0.000000000027 -1021.22206783 16 1.015841773965e+03 -6.660666858253e+03 2.479944978580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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= 939523268 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= 720000000 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= 1.93D-14 1.00D-09 XBig12= 3.93D+02 7.58D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.28D+02 2.22D+00. 156 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 4.52D-01 5.84D-02. 156 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.03D-04 9.57D-04. 87 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.64D-08 1.53D-05. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.86D-12 8.55D-08. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 2.28D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 718 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.700 -6.898 263.071 11.549 3.974 184.344 477.663 4.665 463.408 46.596 13.889 336.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9389.300S Wed Nov 8 00:32:22 2017 -18.76100 -13.98467 -9.96564 -9.93621 -9.91482 -9.91450 -9.91359 -9.91317 -9.90762 -9.90504 -9.90497 -9.90227 -9.90200 -9.90158 -9.90131 -9.90103 -9.90009 -9.90005 -9.89841 -9.89780 -9.89655 -9.89336 -9.88869 -9.88798 -9.88728 -0.93335 -0.83726 -0.80760 -0.76687 -0.73820 -0.72064 -0.70131 -0.67541 -0.67022 -0.66924 -0.66349 -0.65816 -0.63486 -0.58471 -0.57307 -0.55685 -0.54609 -0.53620 -0.53281 -0.52936 -0.51751 -0.48753 -0.47502 -0.46613 -0.45926 -0.43380 -0.42602 -0.42128 -0.40949 -0.40572 -0.40176 -0.39786 -0.39494 -0.38818 -0.38482 -0.37949 -0.37443 -0.37176 -0.36250 -0.36005 -0.34909 -0.34663 -0.33995 -0.33600 -0.33045 -0.32007 -0.31562 -0.31049 -0.30796 -0.30441 -0.29885 -0.29845 -0.29584 -0.28388 -0.27845 -0.27319 -0.26877 -0.26638 -0.25324 -0.21840 -0.21805 -0.21458 -0.20701 -0.19991 -0.16117 -0.03811 -0.03590 -0.02109 -0.01811 0.05023 0.07242 0.08615 0.09395 0.09581 0.09766 0.10292 0.10322 0.10537 0.11372 0.11512 0.11783 0.11917 0.12484 0.12784 0.13231 0.13415 0.13457 0.14024 0.14246 0.14354 0.15134 0.15584 0.15952 0.16355 0.16707 0.17382 0.17686 0.18548 0.18739 0.19081 0.19274 0.19814 0.19956 0.20275 0.20415 0.20656 0.21014 0.21763 0.21928 0.22395 0.22841 0.23353 0.23599 0.24368 0.24586 0.25083 0.25633 0.26088 0.26489 0.26844 0.27408 0.28056 0.28324 0.28724 0.29761 0.30024 0.30218 0.30845 0.31162 0.31570 0.32236 0.33029 0.33606 0.33731 0.34170 0.34608 0.35172 0.35421 0.35629 0.36015 0.36057 0.37096 0.37404 0.37558 0.37845 0.38217 0.38578 0.39193 0.39753 0.40571 0.41304 0.41983 0.42228 0.42545 0.42836 0.43306 0.43759 0.44563 0.44885 0.45958 0.46802 0.47079 0.47353 0.47742 0.48296 0.48739 0.49324 0.49699 0.50541 0.51353 0.52547 0.53365 0.53878 0.54769 0.55499 0.55998 0.56480 0.58123 0.59475 0.59681 0.61250 0.62590 0.63402 0.64624 0.64898 0.65663 0.67384 0.68101 0.69190 0.70975 0.71964 0.72462 0.73802 0.76279 0.77591 0.78374 0.82733 0.84544 0.84887 0.86545 0.88957 0.90660 0.90935 0.91964 0.93324 0.93825 0.94396 0.94666 0.95319 0.95831 0.96479 0.97987 0.99970 1.00256 1.00898 1.01884 1.02806 1.03664 1.05558 1.06826 1.07360 1.08572 1.10328 1.10719 1.11330 1.12121 1.13229 1.13791 1.14677 1.15569 1.16617 1.16820 1.18523 1.19498 1.20253 1.21620 1.23031 1.25059 1.27061 1.27215 1.27880 1.29331 1.30566 1.34511 1.35718 1.38056 1.39680 1.41989 1.46672 1.49827 1.50380 1.58429 1.63687 1.89953 22.29252 22.41568 22.48407 22.51866 22.54951 22.58479 22.58570 22.58929 22.59062 22.60161 22.60750 22.65544 22.66056 22.67248 22.67682 22.67974 22.70497 22.71325 22.71596 22.71928 22.77132 22.81423 22.82386 31.55111 41.62912 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N 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 -0.315974 -0.077334 -0.002942 -0.576403 -0.481397 -0.440755 0.278121 0.294641 0.390080 0.375153 -0.392545 -0.436800 -0.473510 -0.470493 -0.288356 -0.385498 -0.355846 -0.366660 -0.255833 -0.234227 -0.235526 -0.235190 -0.394907 -0.387921 -0.398831 0.239825 0.240949 0.238256 0.227904 0.232871 0.253080 0.277054 0.241577 0.240388 0.219906 0.200728 0.194193 0.215726 0.172204 0.205315 0.213042 0.167184 0.224189 0.222864 0.223783 0.222169 0.191762 0.204838 0.203738 0.192018 0.214126 0.189262 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 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 -0.315974 -0.077334 -0.002942 -0.336578 -0.002193 0.020020 0.278121 0.294641 0.390080 0.375153 -0.139464 -0.159747 -0.231933 -0.230105 0.132277 0.024422 0.021674 0.013566 -0.031645 -0.011363 -0.011743 -0.013020 0.001693 0.007836 0.004556 0.00000 -3.54341763e-01 3.32794325e-01 3.99164908e-01 2.92700413e+02 -6.89822568e+00 2.63071018e+02 1.15486190e+01 3.97388676e+00 1.84343910e+02 -5.9662 -0.5970 -0.0007 0.0003 0.0006 8.3991 12.1386 22.8041 38.2279 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 11.9776 21.4820 38.0658 65.2536 72.4144 97.7099 123.3529 145.7959 154.7870 160.1041 171.9062 210.1839 217.8624 231.6850 237.1971 282.5483 318.7610 332.3323 346.4728 360.4114 382.6476 404.8426 418.6749 429.0848 448.6814 452.4580 460.1596 474.8078 514.8054 534.9536 564.0807 577.3666 604.7949 610.1138 628.8605 677.6695 718.8561 751.1329 759.4803 763.4103 767.9394 772.0433 801.8294 807.3325 814.8304 826.8126 846.4570 855.0037 855.9654 877.9848 880.2639 888.4673 894.9467 906.0496 947.1079 951.8130 957.1490 959.4975 984.7716 987.7926 993.4234 1003.8450 1021.4340 1024.1716 1031.4337 1037.1246 1041.1078 1050.6830 1060.0337 1084.1662 1098.3691 1103.1986 1115.6751 1123.2592 1128.4602 1142.9343 1150.0051 1159.8134 1161.0315 1169.4087 1171.0756 1175.6238 1180.9782 1192.9488 1197.6272 1214.9723 1242.7581 1245.0660 1258.4561 1259.6567 1266.4444 1279.1530 1282.8374 1293.3033 1301.1594 1310.5132 1319.2578 1325.1131 1331.9438 1340.6850 1347.6489 1354.8863 1370.8434 1390.6836 1393.6672 1398.3560 1443.1432 1445.8912 1450.9209 1455.5186 1460.6575 1461.4293 1462.3610 1464.8321 1467.9496 1472.6549 1480.2414 1484.2346 1495.3598 1590.0186 1598.7035 1612.0018 1620.3505 2816.3894 2828.1424 2880.7905 2962.4012 2967.7307 2985.4441 2986.0609 3000.4809 3014.2830 3022.2204 3025.3027 3029.4070 3036.1532 3046.0977 3047.3303 3052.0829 3055.2538 3057.9270 3081.6130 3118.6573 3119.0093 3130.1988 3131.7283 3146.1098 3152.2962 3161.0301 3172.1211 3.1577 4.1834 3.9583 4.7401 3.6577 3.8768 2.8554 3.9913 3.7818 2.5899 3.2517 1.8573 3.2674 4.6324 1.9669 3.5940 2.2465 3.4732 3.9568 3.5937 1.9724 4.6488 3.4185 4.3933 2.9380 3.4027 3.7950 4.8940 4.0996 2.4489 3.3748 3.8188 3.8657 4.2422 5.2762 5.8043 5.5865 3.5170 1.4592 3.1479 1.3461 1.9281 1.4373 3.3041 1.2089 3.0181 3.9039 1.4288 2.9538 2.4126 1.3457 1.7574 1.8832 2.2548 1.4185 1.4222 1.9147 2.4980 1.3176 1.3738 2.5548 3.7813 2.2959 2.7244 2.4143 3.3036 2.5156 2.1394 2.9197 2.7018 1.7375 1.7174 1.9648 2.1152 1.7621 1.3603 1.3135 2.2071 1.3802 1.1198 1.1888 1.2326 1.9138 2.6777 1.3851 1.9091 1.5367 1.3385 1.3622 1.8713 1.1851 1.4536 1.1962 1.3941 1.5081 1.5930 1.3729 1.4504 1.3140 1.4221 1.4888 1.4180 1.4035 6.0492 8.0715 1.4664 2.3443 2.5476 1.0915 2.3881 1.0872 1.0912 1.0843 1.0901 1.6668 1.0888 1.0944 1.4890 1.0865 6.5839 7.2937 7.0763 7.1928 1.0715 1.0699 1.0699 1.0575 1.0622 1.0618 1.0608 1.0582 1.0632 1.0945 1.0872 1.0912 1.0934 1.1031 1.0966 1.0874 1.1037 1.1049 1.1057 1.0861 1.0859 1.0892 1.0904 1.0936 1.0965 1.0998 1.0962 0.0003 0.0011 0.0034 0.0119 0.0113 0.0218 0.0256 0.0500 0.0534 0.0391 0.0566 0.0483 0.0914 0.1465 0.0652 0.1690 0.1345 0.2260 0.2799 0.2750 0.1702 0.4489 0.3531 0.4766 0.3485 0.4104 0.4734 0.6501 0.6401 0.4129 0.6327 0.7500 0.8331 0.9304 1.2294 1.5705 1.7009 1.1691 0.4959 1.0809 0.4677 0.6771 0.5445 1.2688 0.4729 1.2156 1.6480 0.6154 1.2751 1.0957 0.6144 0.8174 0.8887 1.0906 0.7497 0.7591 1.0335 1.3549 0.7528 0.7898 1.4855 2.2450 1.4113 1.6837 1.5133 2.0937 1.6065 1.3915 1.9330 1.8711 1.2350 1.2315 1.4409 1.5724 1.3221 1.0469 1.0235 1.7492 1.0962 0.9023 0.9606 1.0037 1.5727 2.2452 1.1705 1.6604 1.3984 1.2225 1.2711 1.7494 1.1199 1.4013 1.1599 1.3739 1.5043 1.6120 1.4078 1.5006 1.3735 1.5060 1.5931 1.5337 1.5539 6.8930 9.2368 1.6894 2.8766 3.1380 1.3538 2.9808 1.3667 1.3731 1.3662 1.3781 2.1162 1.3913 1.4129 1.9327 1.4315 9.8071 10.9833 10.8340 11.1267 5.0076 5.0422 5.2315 5.4676 5.5121 5.5759 5.5731 5.6128 5.6916 5.8900 5.8627 5.9002 5.9387 6.0306 5.9999 5.9681 6.0699 6.0873 6.1866 6.2236 6.2241 6.2877 6.3009 6.3776 6.4194 6.4746 6.4989 0.1905 0.1821 0.3106 0.7402 0.1225 0.0378 0.7441 0.7184 2.6579 1.4924 0.5444 0.0057 2.1134 3.6012 0.2331 4.8610 1.8928 0.7492 1.1867 1.0851 2.4745 2.2443 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