Gaussian 09 GINC-KIMIK2028 CBGUSER 000259267 EM64L-G09RevD.01 21-Feb-2018 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 320.25889999999976 0 1 AuxInfo=1/0/N:26,24,22,20,18,6,8,7,9,23,19,17,10,11,25,4,5,21,16,15,14,13,12,3,2,1/E:(6,7,8,9)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s2s4;s2s5;s2;s12;s12;s13;s14s15;s13;s14;s15;s16;s3s17;s18;s19s21;s20s22;s1s3;s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;s22;s23;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16156.inp" -scrdir="/scratch/" chk=000259267.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 000259267 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 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 26 25 10 11 12 21 25 49 6 7 10 27 8 9 11 28 8 29 30 9 31 32 33 34 35 36 37 38 39 40 13 14 41 15 17 16 18 16 19 20 21 42 22 43 23 44 24 45 23 24 46 47 48 26 50 51 52 1.2142 1.497 1.4991 1.4901 1.4322 1.4141 1.022 1.5403 1.5403 1.5484 1.1186 1.5425 1.5395 1.5466 1.121 1.5348 1.1048 1.1067 1.5383 1.1079 1.1043 1.1069 1.1058 1.1059 1.1057 1.1116 1.1141 1.1139 1.1173 1.5331 1.5274 1.1247 1.4272 1.3799 1.4285 1.3827 1.4683 1.3875 1.387 1.4138 1.0982 1.4085 1.0889 1.4028 1.0884 1.4074 1.0861 1.4079 1.3942 1.0884 1.0865 1.0886 1.504 1.098 1.104 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 21 21 25 6 6 6 7 7 10 8 8 8 9 9 11 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 2 2 2 4 4 37 2 2 2 5 5 39 2 2 2 13 13 14 12 12 15 12 12 16 13 13 16 14 14 15 13 13 21 14 14 22 15 15 23 16 16 24 3 3 17 18 18 24 19 19 21 20 20 22 1 1 3 25 25 25 50 50 51 2 2 2 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 12 12 25 49 49 7 10 27 10 27 27 9 11 28 11 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 4 37 38 37 38 38 5 39 40 39 40 40 13 14 41 14 41 41 15 17 17 16 18 18 16 19 19 15 20 20 21 42 42 22 43 43 23 44 44 24 45 45 17 23 23 24 46 46 21 47 47 22 48 48 3 26 26 50 51 52 51 52 52 114.0288 111.5571 110.2235 126.2394 115.4174 118.3409 110.0947 111.3361 107.9123 112.542 108.0528 106.6847 111.196 111.7876 107.3059 112.6504 107.6853 105.8372 112.0408 110.1581 108.8277 110.0468 109.6673 105.9064 112.3672 109.0153 109.5697 109.5145 109.7466 106.4496 112.8183 109.5486 109.1908 109.9241 109.4295 105.6778 112.943 109.2972 108.8294 109.3933 109.6591 106.5135 112.588 112.31 106.899 109.6967 108.4702 106.59 114.1019 106.2115 112.4322 108.2143 108.7529 106.7672 117.7384 111.6696 107.9922 101.9249 108.6896 108.4391 110.3422 128.3811 121.2727 110.5007 128.6497 120.8381 108.5984 120.2681 131.1304 108.5196 120.4907 130.9876 118.0947 120.8307 121.0707 118.4083 120.6506 120.9376 119.1 120.8786 120.0213 118.4215 121.1322 120.4462 121.7207 117.2607 121.0183 120.8688 119.2236 119.9076 120.2418 118.9807 120.7773 120.9687 119.199 119.8321 122.7473 123.6561 113.5966 112.636 109.627 112.6481 106.7134 108.1583 106.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 25 25 49 49 21 21 49 49 7 7 7 10 10 10 27 27 27 6 6 6 10 10 10 27 27 27 6 6 6 7 7 7 27 27 27 9 9 9 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 8 9 9 9 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 14 14 41 41 2 2 13 13 41 41 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 19 19 13 13 16 16 14 14 15 15 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 3 3 17 17 18 18 46 46 1 1 1 3 3 3 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 25 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 4 37 38 4 37 38 5 39 40 5 39 40 13 14 41 13 14 41 17 23 17 23 1 26 1 26 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 2 37 38 2 37 38 2 37 38 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 2 39 40 2 39 40 2 39 40 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 15 17 15 17 15 17 16 18 16 18 16 18 16 19 16 19 21 42 21 42 15 20 15 20 22 43 22 43 14 20 14 20 23 44 23 44 24 45 24 45 3 23 3 23 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48 50 51 52 50 51 52 -63.5931 60.829 177.3941 170.7396 -64.8383 51.7267 52.8673 171.9894 -71.584 179.2349 -61.6431 54.7835 51.4756 -65.9216 174.942 -76.2676 166.3352 47.1988 -3.2268 176.9465 177.3328 -2.4939 -0.0576 179.9904 179.3681 -0.5839 61.7952 -175.3463 -59.6486 -63.7362 59.1223 174.82 179.5081 -57.6334 58.0643 -45.0156 -166.6088 77.2625 79.8268 -41.7664 -157.8951 -162.6415 75.7653 -40.3634 96.9278 -28.9201 -144.98 -27.2315 -153.0795 90.8606 -145.5702 88.5818 -27.4781 -40.9848 -163.7853 80.9238 85.8733 -36.9272 -152.2181 -158.5081 78.6914 -36.5995 57.6795 179.702 -64.348 -68.7044 53.3181 169.2682 174.9721 -63.0054 52.9447 -83.4062 158.6121 42.9891 42.6596 -75.3221 169.055 160.0816 42.0999 -73.523 -16.9832 105.6075 -138.7571 -139.9047 -17.314 98.3214 103.9766 -133.4327 -17.7973 -12.9884 -134.9569 108.5718 108.3196 -13.6489 -130.1203 -135.1663 102.8652 -13.6061 -125.6712 55.0594 -3.1605 177.57 111.2146 -68.0549 129.8783 -51.3613 3.3094 -177.9302 -111.2506 67.5098 1.9551 -178.6197 -178.7149 0.7103 178.8678 -1.8511 -0.3308 178.9504 -2.3421 178.1291 178.7854 -0.7434 -178.1093 2.5603 0.5384 -178.792 0.2332 179.6952 -179.1077 0.3543 -0.4559 179.6563 178.8209 -1.067 0.385 -179.7075 -179.023 0.8845 179.9 -0.2798 0.6207 -179.5591 -0.0036 -179.9668 179.3248 -0.6384 -0.1466 -179.9692 179.7422 -0.0804 0.1479 -179.9842 -179.7603 0.1076 -179.646 0.1734 0.526 -179.6546 -0.3465 179.7864 179.6164 -0.2507 118.9246 0.271 -118.4015 -61.1239 -179.7775 61.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 21736 NPrTT= 110370 LenC2= 18996 LenP2D= 59013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.75D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00135 0.00527 0.00634 0.00708 0.00779 0.00909 0.01086 0.01119 0.01339 0.01379 0.01475 0.01505 0.01577 0.01700 0.01725 0.01756 0.01833 0.02000 0.02016 0.02029 0.02040 0.02080 0.02084 0.02137 0.02146 0.02163 0.02178 0.02192 0.02221 0.02682 0.03284 0.03443 0.03687 0.03740 0.04223 0.04385 0.04515 0.04566 0.04668 0.04763 0.04805 0.05040 0.05211 0.05318 0.05397 0.05570 0.06151 0.06515 0.07139 0.07181 0.07483 0.07648 0.08219 0.08274 0.08294 0.08351 0.08418 0.09146 0.09260 0.09403 0.09608 0.10134 0.10604 0.12617 0.13753 0.14644 0.15734 0.15972 0.15990 0.16000 0.16001 0.16002 0.16004 0.16012 0.16019 0.16285 0.16310 0.17052 0.17614 0.19034 0.20488 0.21890 0.22040 0.22394 0.22726 0.22992 0.23476 0.23959 0.24585 0.24912 0.24983 0.25089 0.25444 0.25886 0.26399 0.26982 0.27346 0.27683 0.28566 0.28751 0.29508 0.29857 0.31229 0.31455 0.31759 0.32000 0.32033 0.32166 0.32203 0.32282 0.32446 0.32711 0.32846 0.32939 0.33009 0.33041 0.33060 0.33118 0.33211 0.33239 0.33551 0.33925 0.33970 0.34149 0.34936 0.34945 0.34988 0.35003 0.35157 0.35244 0.35537 0.35935 0.36530 0.37648 0.39242 0.41325 0.41605 0.41741 0.43186 0.44010 0.44124 0.44911 0.45500 0.46721 0.46957 0.48083 0.48435 0.55158 0.85434 RFO step: Lambda=-4.19297303D-06. 1 2 3 0.00173578 0.00000154 0.00000000 0.00054261 0.00054260 0.00054260 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 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 2.39316 2.79375 2.79602 2.80015 2.69479 2.64120 1.93345 2.93525 2.93218 2.94045 2.09841 2.92922 2.93008 2.94792 2.09795 2.95039 2.09287 2.09321 2.96108 2.09035 2.09463 2.09224 2.09342 2.08920 2.09421 2.11428 2.09124 2.09386 2.11399 2.92628 2.89996 2.10023 2.69582 2.65120 2.69333 2.65146 2.78956 2.66682 2.66918 2.69228 2.06011 2.68074 2.07049 2.66400 2.07023 2.67473 2.07132 2.69079 2.67947 2.07093 2.07526 2.07135 2.89193 2.08986 2.07729 2.09017 2.01211 1.99929 2.00950 2.25319 2.00758 2.02234 1.93093 1.97953 1.86333 1.95320 1.88868 1.84149 1.92711 1.97310 1.86675 1.95176 1.89159 1.84806 1.97090 1.89942 1.89088 1.93242 1.91306 1.85298 1.96832 1.90274 1.88878 1.91858 1.91802 1.86424 1.96439 1.90620 1.88556 1.93267 1.91624 1.85499 1.96425 1.90141 1.89151 1.91788 1.91819 1.86789 1.98021 1.95540 1.86199 1.89507 1.90174 1.86518 1.97561 1.86145 1.97336 1.89898 1.88598 1.86405 2.06926 1.98321 1.84914 1.77296 1.88733 1.89618 1.92228 2.24031 2.12057 1.93504 2.23816 2.10989 1.90028 2.09345 2.28945 1.89289 2.10116 2.28908 2.06646 2.13828 2.07844 2.07384 2.09599 2.11328 2.07810 2.11510 2.08998 2.07200 2.11347 2.09771 2.14206 2.04326 2.09787 2.10221 2.09318 2.08780 2.10977 2.08778 2.08563 2.10718 2.08971 2.08628 2.16035 2.13950 1.98332 1.94729 1.89340 1.94084 1.89828 1.88720 1.89583 -1.00598 1.14759 -3.10018 2.88477 -1.24485 0.79057 1.06858 -3.12692 -1.08340 -2.82659 -0.73890 1.30462 0.93192 -1.14829 3.05440 -1.46165 2.74132 0.66083 -0.03183 3.11220 3.12454 -0.01463 0.01272 -3.12375 3.13944 0.00297 0.86406 3.01729 -1.25838 -1.34726 0.80596 2.81348 2.91534 -1.21462 0.79290 -0.95166 -3.08781 1.17392 1.27419 -0.86196 -2.88342 -2.98731 1.15971 -0.86174 1.53458 -0.65169 -2.67715 -0.66497 -2.85124 1.40650 -2.71515 1.38177 -0.64369 -0.97779 -3.13180 1.14079 1.22349 -0.93052 -2.94111 -3.03248 1.09670 -0.91389 0.88816 3.01974 -1.23689 -1.32505 0.80654 2.83309 2.92750 -1.22409 0.80246 -1.61078 2.60636 0.58862 0.57727 -1.48877 2.77667 2.63412 0.56808 -1.44966 0.09081 2.22999 -2.01020 -2.04404 0.09514 2.13814 2.20068 -1.94332 0.09967 0.06843 -2.05382 2.17826 2.19567 0.07342 -1.97769 -2.04054 2.12040 0.06929 -2.22693 0.92325 -0.04059 3.10959 1.95322 -1.17978 2.29125 -0.86574 0.04871 -3.10827 -1.93850 1.18770 0.01949 -3.12687 -3.13000 0.00683 3.14084 -0.00050 0.00871 -3.13263 -0.04007 3.11192 3.11561 -0.01559 -3.11415 0.04036 0.01068 -3.11800 0.01252 -3.14098 -3.12358 0.00610 -0.01420 3.12976 3.12140 -0.01783 0.00821 -3.13720 -3.12028 0.01749 3.12735 -0.01674 -0.01448 3.12461 0.00117 -3.14052 3.12972 -0.01197 0.00614 -3.13408 -3.13778 0.00518 0.00358 3.14011 -3.13423 0.00231 -3.13443 0.00579 0.00953 -3.13343 -0.00838 3.13826 3.13331 -0.00323 2.14568 0.05491 -2.02892 -1.00096 -3.09173 1.10762 -0.00006 0.00019 -0.00004 -0.00007 -0.00002 -0.00001 0.00000 0.00011 -0.00017 0.00032 -0.00004 0.00020 0.00029 0.00016 0.00000 -0.00045 -0.00010 0.00009 -0.00008 -0.00007 -0.00004 0.00002 0.00009 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00000 0.00002 0.00005 0.00002 -0.00006 -0.00002 -0.00003 -0.00002 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0.00082 0.00103 0.00123 0.00138 0.00159 0.00097 0.00112 0.00133 -0.00114 -0.00091 -0.00093 -0.00103 -0.00080 -0.00082 -0.00108 -0.00085 -0.00087 -0.00150 -0.00161 -0.00153 -0.00190 -0.00200 -0.00192 -0.00200 -0.00210 -0.00203 -0.00100 -0.00123 -0.00057 -0.00081 -0.00111 -0.00135 0.00097 0.00068 0.00061 0.00032 0.00096 0.00066 0.00035 -0.00006 0.00057 0.00015 0.00020 -0.00007 -0.00006 -0.00033 -0.00044 -0.00038 -0.00017 -0.00012 0.00034 0.00039 0.00003 0.00007 0.00005 -0.00001 0.00053 0.00046 -0.00011 0.00002 -0.00063 -0.00050 0.00011 0.00011 0.00018 0.00018 -0.00009 -0.00008 0.00017 0.00019 0.00007 0.00007 0.00003 0.00003 -0.00002 0.00011 -0.00015 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00013 0.00001 0.00012 -0.00001 -0.00008 -0.00007 -0.00008 -0.00007 0.00271 0.00255 0.00272 0.00258 0.00242 0.00259 2.39310 2.79365 2.79593 2.79995 2.69484 2.64130 1.93344 2.93512 2.93218 2.94047 2.09844 2.92910 2.92997 2.94773 2.09798 2.95055 2.09291 2.09320 2.96110 2.09039 2.09462 2.09223 2.09344 2.08924 2.09423 2.11430 2.09125 2.09392 2.11400 2.92636 2.90007 2.10025 2.69587 2.65125 2.69335 2.65146 2.78956 2.66684 2.66920 2.69228 2.06008 2.68081 2.07051 2.66405 2.07025 2.67479 2.07135 2.69078 2.67948 2.07095 2.07527 2.07137 2.89192 2.08988 2.07732 2.09020 2.01230 1.99922 2.00957 2.25313 2.00756 2.02240 1.93134 1.97953 1.86311 1.95292 1.88870 1.84152 1.92730 1.97351 1.86650 1.95174 1.89156 1.84770 1.97073 1.89925 1.89094 1.93272 1.91320 1.85280 1.96816 1.90248 1.88912 1.91865 1.91826 1.86400 1.96433 1.90623 1.88539 1.93299 1.91631 1.85478 1.96422 1.90142 1.89139 1.91803 1.91838 1.86766 1.98021 1.95553 1.86198 1.89508 1.90172 1.86506 1.97558 1.86142 1.97363 1.89884 1.88602 1.86392 2.06944 1.98347 1.84922 1.77293 1.88717 1.89576 1.92226 2.24034 2.12055 1.93502 2.23817 2.10988 1.90030 2.09341 2.28945 1.89290 2.10117 2.28906 2.06649 2.13820 2.07849 2.07384 2.09600 2.11327 2.07813 2.11513 2.08992 2.07200 2.11348 2.09770 2.14205 2.04328 2.09785 2.10221 2.09314 2.08784 2.10976 2.08772 2.08570 2.10716 2.08969 2.08633 2.16033 2.13963 1.98322 1.94749 1.89348 1.94074 1.89826 1.88715 1.89570 -1.00620 1.14748 -3.10036 2.88431 -1.24520 0.79014 1.06764 -3.12806 -1.08457 -2.82734 -0.73986 1.30363 0.93084 -1.14970 3.05330 -1.46304 2.73961 0.65942 -0.03281 3.11120 3.12398 -0.01520 0.01319 -3.12314 3.13948 0.00314 0.86472 3.01810 -1.25783 -1.34657 0.80681 2.81407 2.91612 -1.21368 0.79357 -0.95085 -3.08680 1.17516 1.27511 -0.86084 -2.88206 -2.98649 1.16074 -0.86048 1.53523 -0.65121 -2.67652 -0.66464 -2.85108 1.40679 -2.71473 1.38202 -0.64330 -0.97725 -3.13165 1.14126 1.22447 -0.92992 -2.94020 -3.03186 1.09693 -0.91335 0.88909 3.02086 -1.23610 -1.32479 0.80698 2.83320 2.92823 -1.22319 0.80304 -1.61011 2.60718 0.58965 0.57850 -1.48739 2.77826 2.63510 0.56920 -1.44833 0.08966 2.22908 -2.01113 -2.04507 0.09435 2.13732 2.19960 -1.94417 0.09880 0.06693 -2.05542 2.17673 2.19378 0.07142 -1.97961 -2.04253 2.11830 0.06726 -2.22793 0.92202 -0.04116 3.10879 1.95211 -1.18113 2.29222 -0.86506 0.04932 -3.10796 -1.93755 1.18836 0.01984 -3.12693 -3.12943 0.00698 3.14105 -0.00057 0.00865 -3.13296 -0.04051 3.11153 3.11543 -0.01571 -3.11381 0.04074 0.01071 -3.11793 0.01258 -3.14099 -3.12305 0.00656 -0.01431 3.12978 3.12077 -0.01833 0.00832 -3.13709 -3.12010 0.01767 3.12726 -0.01682 -0.01431 3.12480 0.00125 -3.14045 3.12975 -0.01194 0.00612 -3.13398 -3.13793 0.00515 0.00357 3.14009 -3.13424 0.00229 -3.13430 0.00580 0.00964 -3.13344 -0.00846 3.13819 3.13324 -0.00330 2.14839 0.05746 -2.02620 -0.99839 -3.08931 1.11021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000446 0.000071 0.008940 0.001736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275485e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 24 25 26 26 26 25 10 11 12 21 25 49 6 7 10 27 8 9 11 28 8 29 30 9 31 32 33 34 35 36 37 38 39 40 13 14 41 15 17 16 18 16 19 20 21 42 22 43 23 44 24 45 23 24 46 47 48 26 50 51 52 1.2664 1.4784 1.4796 1.4818 1.426 1.3977 1.0231 1.5533 1.5516 1.556 1.1104 1.5501 1.5505 1.56 1.1102 1.5613 1.1075 1.1077 1.5669 1.1062 1.1084 1.1072 1.1078 1.1056 1.1082 1.1188 1.1066 1.108 1.1187 1.5485 1.5346 1.1114 1.4266 1.403 1.4252 1.4031 1.4762 1.4112 1.4125 1.4247 1.0902 1.4186 1.0957 1.4097 1.0955 1.4154 1.0961 1.4239 1.4179 1.0959 1.0982 1.0961 1.5303 1.1059 1.0993 1.1061 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = 0.0001|-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 = 0.0001|-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 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 10 10 11 21 21 25 6 6 6 7 7 10 8 8 8 9 9 11 4 4 4 8 8 29 4 4 4 9 9 31 5 5 5 6 6 33 5 5 5 7 7 35 2 2 2 4 4 37 2 2 2 5 5 39 2 2 2 13 13 14 12 12 15 12 12 16 13 13 16 14 14 15 13 13 21 14 14 22 15 15 23 16 16 24 3 3 17 18 18 24 19 19 21 20 20 22 1 1 3 25 25 25 50 50 51 2 2 2 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 11 12 12 25 49 49 7 10 27 10 27 27 9 11 28 11 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 4 37 38 37 38 38 5 39 40 39 40 40 13 14 41 14 41 41 15 17 17 16 18 18 16 19 19 15 20 20 21 42 42 22 43 43 23 44 44 24 45 45 17 23 23 24 46 46 21 47 47 22 48 48 3 26 26 50 51 52 51 52 52 115.2856 114.551 115.1361 129.0982 115.0256 115.8713 110.634 113.4186 106.7608 111.9101 108.2134 105.5095 110.4153 113.0505 106.9567 111.8276 108.3799 105.8861 112.924 108.8287 108.3397 110.7195 109.6103 106.1679 112.7767 109.019 108.2192 109.9267 109.8945 106.813 112.5511 109.2171 108.0348 110.7339 109.7924 106.2829 112.543 108.943 108.3754 109.8866 109.9043 107.0221 113.4578 112.0361 106.6843 108.5795 108.9616 106.8668 113.1942 106.653 113.065 108.8035 108.0589 106.8024 118.5597 113.6298 105.9476 101.5831 108.1359 108.643 110.1386 128.3601 121.4994 110.8695 128.237 120.8877 108.878 119.9457 131.1756 108.4547 120.3874 131.1545 118.3995 122.5144 119.0861 118.8221 120.0914 121.0823 119.0664 121.1865 119.747 118.7167 121.0929 120.19 122.7309 117.0701 120.1989 120.4475 119.9303 119.6222 120.8809 119.6213 119.4978 120.7327 119.7315 119.5352 123.7791 122.5844 113.6358 111.5715 108.4838 111.2017 108.7632 108.1284 108.6231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 25 25 49 49 21 21 49 49 7 7 7 10 10 10 27 27 27 6 6 6 10 10 10 27 27 27 6 6 6 7 7 7 27 27 27 9 9 9 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 8 9 9 9 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 2 2 14 14 41 41 2 2 13 13 41 41 12 12 17 17 12 12 15 15 12 12 18 18 12 12 16 16 13 13 19 19 13 13 16 16 14 14 15 15 13 13 42 42 14 14 43 43 15 15 44 44 16 16 45 45 3 3 17 17 18 18 46 46 1 1 1 3 3 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 25 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 21 21 21 25 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 4 37 38 4 37 38 5 39 40 5 39 40 13 14 41 13 14 41 17 23 17 23 1 26 1 26 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 2 37 38 2 37 38 2 37 38 6 33 34 6 33 34 6 33 34 7 35 36 7 35 36 7 35 36 2 39 40 2 39 40 2 39 40 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 15 17 15 17 15 17 16 18 16 18 16 18 16 19 16 19 21 42 21 42 15 20 15 20 22 43 22 43 14 20 14 20 23 44 23 44 24 45 24 45 3 23 3 23 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48 50 51 52 50 51 -57.6384 65.7518 -177.6274 165.2853 -71.3244 45.2964 61.2249 -179.1591 -62.074 -161.9519 -42.3358 74.7492 53.3952 -65.7922 175.0042 -83.7464 157.0662 37.8625 -1.8236 178.3157 179.0228 -0.838 0.7287 -178.9777 179.8764 0.17 49.5069 172.8777 -72.0999 -77.1925 46.1783 161.2006 167.0365 -69.5927 45.4296 -54.526 -176.9187 67.2605 73.0059 -49.3868 -165.2076 -171.1605 66.4467 -49.3741 87.9248 -37.3391 -153.3891 -38.0999 -163.3638 80.5862 -155.5666 79.1695 -36.8805 -56.0232 -179.4387 65.3625 70.1009 -53.3146 -168.5134 -173.7481 62.8365 -52.3623 50.8876 173.0186 -70.8686 -75.9199 46.2111 162.324 167.7336 -70.1354 45.9774 -92.2911 149.3335 33.7254 33.075 -85.3005 159.0915 150.9241 32.5487 -83.0594 5.2028 127.7689 -115.176 -117.115 5.4512 122.5063 126.0896 -111.3443 5.7108 3.9209 -117.675 124.805 125.8027 4.2068 -113.3132 -116.9142 121.4899 3.97 -127.5939 52.8983 -2.3255 178.1666 111.9113 -67.5965 131.2789 -49.6031 2.791 -178.091 -111.068 68.05 1.117 -179.1562 -179.3357 0.3912 179.9572 -0.0285 0.4991 -179.4865 -2.296 178.2996 178.5113 -0.8931 -178.4277 2.3122 0.612 -178.6481 0.7174 -179.965 -178.9681 0.3495 -0.8137 179.3218 178.8429 -1.0216 0.4706 -179.7484 -178.779 1.002 179.1841 -0.9594 -0.8298 179.0268 0.0673 -179.9386 179.3198 -0.6861 0.3517 -179.5698 -179.7818 0.2967 0.2051 179.9152 -179.5779 0.1322 -179.5897 0.3319 0.5458 -179.5326 -0.4802 179.8092 179.5257 -0.185 122.9385 3.1463 -116.2488 -57.3511 -177.1433 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 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0.00029 0.00006 0.00002 -0.00005 -0.00001 0.00120 -0.00001 0.00016 0.00019 0.00375 0.00005 0.00022 -0.00003 0.00002 0.00028 0.00006 0.00011 0.00015 0.00005 0.00011 0.00006 -0.00003 0.00007 0.00003 0.00000 0.00003 -0.00001 0.00000 -0.01477 -0.00252 -0.00085 -0.00115 -0.00061 -0.00040 -0.00065 0.00381 0.00032 0.00697 0.00094 -0.00006 -0.01015 0.00022 0.00477 0.01089 0.01118 -0.00455 -0.02088 0.00048 -0.00445 -0.01651 0.01448 0.01966 -0.00038 -0.00477 -0.05165 -0.01044 0.03102 -0.09066 -0.01543 0.00884 0.00680 0.00903 -0.01892 -0.01177 0.00285 -0.01891 0.00168 0.04106 -0.08720 -0.07098 -0.04229 0.02100 0.00721 -0.01403 -0.04393 0.05476 0.05513 0.00042 0.00029 0.00358 0.00806 -0.00754 -0.02127 -0.02086 -0.00731 -0.00249 0.00230 0.00264 0.00111 -0.00320 -0.00583 -0.00090 0.05054 0.01241 0.00105 -0.09740 0.02572 0.19160 0.14440 0.16891 0.18027 0.03982 0.17383 0.07003 -0.78057 -0.47497 -0.14595 -0.06190 -0.09855 0.10613 -0.20932 0.23914 -0.50722 0.07465 0.31171 -0.84492 0.26079 0.44547 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0.11910 -0.41403 -0.49517 0.49420 -0.26247 -0.53612 -0.28929 -0.06917 0.32519 -0.59570 0.09878 -0.35228 -0.10009 -0.36937 -0.45149 0.25962 -1.75562 -0.44439 0.72568 0.08906 -0.80646 -0.19078 -0.09589 0.09489 0.00855 -0.21584 0.19575 -0.20199 -0.34100 -0.04716 0.03844 -0.26366 0.09773 -0.04011 -0.33462 0.22416 -0.01481 0.12652 -0.00908 0.05032 0.35155 0.02697 -0.20918 0.23981 0.17777 -0.00431 0.07345 -0.06490 -0.06477 -0.00265 -0.00578 -0.05906 0.15968 -0.03247 -0.11041 -0.00824 -0.00441 0.01589 -0.00589 0.02523 -0.11139 0.00346 -0.05267 0.00163 -0.00485 -0.00359 -0.00188 -0.00042 -0.00293 -0.00019 0.00323 0.00276 0.00274 -0.00318 -0.00073 0.00304 0.00434 0.00025 -0.00626 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 2.6300 -2.5641 -1.5498 3.9867 -131.4648 -142.8429 -154.9103 -12.8467 -5.2603 6.1241 11.6079 0.2297 -11.8376 -12.8467 -5.2603 6.1241 83.1576 -68.8899 21.0273 19.6688 -95.7337 -21.6270 -2.6734 -6.0897 -24.7927 -0.5975 -5628.7123 -5333.6427 -805.0679 -162.7058 -105.5323 87.7113 112.5955 -6.1090 4.4175 -1885.9366 -1287.5623 -1061.9307 59.6594 16.3275 14.7470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:26,24,22,20,18,6,8,7,9,23,19,17,10,11,25,4,5,21,16,15,14,13,12,3,2,1/E:(6,7,8,9)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s2s4;s2s5;s2;s12;s12;s13;s14s15;s13;s14;s15;s16;s3s17;s18;s19s21;s20s22;s1s3;s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;s22;s23;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294360 0.1741055 0.1078378 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= 301 301 302 302 302 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 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= 21736 NPrTT= 110370 LenC2= 18806 LenP2D= 58284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 300 301 301 301 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.84640001813 -1074.87415577318 -0.027755755049 -1075.19056302829 -0.316407255116 -1075.01437002316 0.176193005138 -1075.31711893876 -0.302748915602 -1075.33240663731 -0.015287698549 -1075.33369418361 -0.001287546300 -1075.33385674043 -0.000162556827 -1075.33386809339 -0.000011352959 -1075.33387120992 -0.000003116530 -1075.33384316565 0.000028044275 -1075.33386316081 -0.000019995166 -1075.33386185762 0.000001303190 -1075.33386334649 -0.000001488871 -1075.33386338840 -0.000000041910 -1075.33386338930 -0.000000000899 -1075.33386338962 -0.000000000314 -1075.33386338960 0.000000000012 -1075.33386338970 -0.000000000097 -1075.33386339 19 1.070618112016e+03 -7.180824279516e+03 2.695173042240e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03471570e+00 -1.00881050e+00 -6.09749503e-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 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 -0.024225987 0.062590367 0.029894146 0.011829159 -0.000296296 -0.000910775 -0.003409667 0.004439844 0.002267475 -0.002698105 -0.000491958 -0.011783368 0.007791866 0.001315625 0.009128398 -0.002688212 0.004083152 -0.010206547 -0.012074715 -0.004096287 -0.002670036 0.009969930 0.003545856 0.001742499 -0.000308635 0.004152559 0.008661110 -0.009279478 -0.003495639 0.003479749 -0.005523853 0.000819648 0.006318276 -0.007933441 -0.000186776 0.005413710 -0.014553856 -0.005637379 0.000222438 0.014175379 -0.007701500 -0.000426706 -0.009079303 0.012848958 0.006644539 0.010278480 0.011046979 0.006064890 0.009583554 0.011516722 0.006615330 -0.005703910 0.006301370 0.003626226 0.003266256 -0.009910000 -0.005244982 -0.006735594 -0.007618395 -0.003812862 0.020061123 0.001676345 -0.000845127 -0.009344847 0.009065075 0.004435607 -0.003469032 -0.003191931 -0.001364310 -0.002690757 -0.012180068 -0.006046336 0.014163168 -0.062097941 -0.029504275 0.018022793 0.005191991 0.001658128 0.003350717 0.000195102 0.004229001 -0.002622412 -0.004481370 -0.004300701 -0.000258428 -0.001123142 -0.001718751 -0.001743612 0.000859857 -0.000841346 0.001472908 0.000154233 -0.001717415 0.000024888 0.001526312 -0.002565446 0.000300585 -0.000065445 0.002247599 0.000549696 0.001197341 0.000130949 0.000617606 0.000762814 0.001159144 0.002005443 0.001452880 0.000573999 0.002530419 -0.000393142 -0.000650611 0.003768809 0.001640197 0.003907245 0.000150743 -0.001655608 -0.002359688 -0.003363935 0.005791885 -0.000162473 0.000096899 0.003516460 -0.007798874 0.000835949 -0.011219787 -0.003232637 -0.000489795 0.003726814 0.001959438 -0.001357868 -0.004383773 -0.002136589 0.000624745 -0.005971705 -0.003224356 -0.005220159 0.000752658 0.000441119 0.005844797 -0.004202373 -0.002525521 -0.004349584 -0.002681513 -0.001375706 0.002066055 0.001072795 0.000313278 -0.000303817 -0.005537993 0.001596974 -0.003308487 -0.000276662 0.000007872 -0.000644477 -0.002347155 -0.005313704 0.062590367 0.009842302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.33096138052 -1075.34794482897 -0.016983448448 -1075.34792637188 0.000018457086 -1075.34796744432 -0.000041072436 -1075.34796646549 0.000000978828 -1075.34815120360 -0.000184738113 -1075.34816429461 -0.000013091008 -1075.34816082325 0.000003471362 -1075.34816458047 -0.000003757223 -1075.34816473498 -0.000000154507 -1075.34816473588 -0.000000000902 -1075.34816473604 -0.000000000157 -1075.34816473602 0.000000000015 -1075.34816473608 -0.000000000062 -1075.34816474 14 1.069771757457e+03 -7.110176840393e+03 2.660283974267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 939524096 MDV= 939323963 LenX= 939323963 LenY= 939226178 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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-9.899415 -9.898738 -9.898456 -9.886518 -9.886256 -9.875955 -9.875626 -9.874071 -9.873889 -0.954632 -0.867158 -0.837157 -0.795339 -0.764576 -0.737312 -0.718504 -0.692986 -0.687897 -0.678036 -0.671834 -0.648069 -0.642055 -0.624018 -0.592958 -0.587604 -0.570063 -0.544447 -0.538169 -0.533599 -0.517161 -0.510132 -0.485325 -0.468828 -0.461220 -0.450017 -0.439379 -0.433720 -0.418477 -0.411940 -0.411778 -0.408129 -0.394589 -0.393237 -0.387780 -0.386663 -0.381120 -0.375188 -0.365067 -0.363618 -0.358688 -0.351483 -0.349343 -0.345779 -0.339083 -0.333752 -0.328472 -0.325078 -0.312294 -0.310647 -0.308950 -0.305037 -0.294334 -0.293525 -0.284897 -0.276384 -0.275185 -0.268772 -0.245647 -0.244023 -0.237400 -0.230976 -0.225063 -0.217766 -0.207427 -0.182054 -0.151788 -0.064756 -0.047359 -0.029341 -0.025274 0.013580 0.041511 0.072631 0.079905 0.085195 0.092578 0.099118 0.105497 0.111379 0.111988 0.116663 0.121427 0.123511 0.124835 0.128902 0.130864 0.134683 0.136083 0.141190 0.143744 0.144207 0.149992 0.155299 0.164717 0.168481 0.173075 0.174924 0.177001 0.179950 0.187343 0.190825 0.194185 0.199162 0.208412 0.209822 0.216394 0.219485 0.222003 0.225050 0.229915 0.234616 0.239854 0.244963 0.246807 0.248102 0.250955 0.260891 0.263561 0.271481 0.273754 0.275185 0.281306 0.286191 0.289780 0.293691 0.301325 0.304645 0.306283 0.312833 0.319264 0.320495 0.323135 0.326458 0.330501 0.335133 0.340316 0.343159 0.349545 0.353809 0.358959 0.363294 0.368349 0.369828 0.372548 0.376240 0.380925 0.385336 0.390764 0.397376 0.404287 0.407393 0.413124 0.416563 0.423286 0.426066 0.430486 0.434353 0.438089 0.443587 0.447509 0.453575 0.456389 0.465391 0.479189 0.483724 0.492696 0.497894 0.499881 0.501498 0.503828 0.513865 0.516525 0.524004 0.526890 0.537170 0.549021 0.554266 0.558209 0.573362 0.582610 0.588123 0.599445 0.603910 0.609950 0.617561 0.627681 0.631054 0.644441 0.658177 0.659477 0.685713 0.694729 0.711741 0.721559 0.733072 0.742447 0.763949 0.774666 0.784558 0.793920 0.826092 0.840942 0.846022 0.867901 0.897223 0.898311 0.915228 0.918067 0.923989 0.932041 0.944297 0.953183 0.960095 0.970986 0.977563 0.982522 0.994941 1.002413 1.020577 1.025179 1.038313 1.041087 1.046985 1.057621 1.063773 1.074849 1.081821 1.085715 1.104469 1.117808 1.136982 1.144726 1.152347 1.155339 1.174975 1.194941 1.202369 1.211818 1.219134 1.229953 1.233690 1.238289 1.257012 1.260445 1.273348 1.282821 1.294553 1.324916 1.361487 1.409097 1.425701 1.428891 1.461930 1.493515 1.515393 1.547084 1.585335 1.684073 1.707351 22.301722 22.407075 22.457053 22.483207 22.547705 22.588398 22.596284 22.604778 22.606747 22.610726 22.641493 22.645223 22.678672 22.685973 22.696152 22.698220 22.703624 22.740338 22.743385 22.753116 22.761947 22.811979 22.836087 31.489490 31.567268 41.540952 29.117521 22.044761 22.048489 15.958922 15.956494 15.957009 15.954646 15.954326 15.954950 15.952770 15.951326 15.951768 15.957780 15.955694 15.954873 15.951972 15.956152 15.957437 15.954191 15.952257 15.958218 15.958516 15.958281 15.957894 15.958607 15.958053 2.457392 2.106543 1.645623 1.533501 1.529612 1.370667 1.555126 1.564026 1.414273 1.562615 1.623839 1.383192 1.671954 1.564386 1.435403 1.520683 1.558461 1.529245 1.561737 1.349210 1.457470 1.520262 1.389567 1.346055 1.156263 1.299407 1.170894 1.526598 1.297726 1.081491 1.177092 1.176927 1.112145 1.114923 1.281643 1.219770 1.246318 1.296501 1.341143 1.343047 1.205246 1.225887 2.031266 1.122743 1.149911 1.114670 1.279558 1.389280 1.210754 1.365791 1.222803 1.304008 1.417873 1.416666 1.321458 1.458473 1.468705 1.169475 1.323257 1.313861 1.326023 1.389416 1.198144 1.196365 2.381364 1.451330 1.745916 1.612849 1.358228 1.805527 1.564576 1.676858 1.229571 1.465734 1.135464 1.307152 1.216246 1.212324 1.223447 1.186999 1.179058 1.093411 1.212071 1.263012 1.280243 1.153933 1.251527 1.306439 1.214368 1.488012 1.340047 1.172178 1.279907 1.290254 1.236817 1.414512 1.289178 1.238754 1.523324 1.489791 1.419407 1.487352 1.282668 1.524339 1.354833 1.534367 1.552621 1.500229 1.167132 1.591004 1.496286 1.278308 1.501030 1.353114 1.187869 1.740471 1.604235 1.739329 1.438109 1.500428 1.344724 1.445588 1.447859 1.388722 1.617130 1.437369 1.395255 1.286463 1.566507 1.426325 1.558456 1.680232 1.540737 1.514027 1.491543 1.581344 1.442071 1.635218 1.634732 1.651861 1.610218 1.847219 2.067316 2.029278 1.971043 1.937158 1.613502 2.081741 1.750134 2.348099 1.919234 1.917749 1.820374 1.886325 1.956913 2.128708 1.750392 2.139080 2.094392 2.240035 2.146071 2.276789 2.588320 1.939362 2.196349 2.174280 1.921907 2.280036 2.305873 1.966180 2.383141 2.181666 1.884434 1.757030 2.101979 2.056819 1.857270 1.990356 2.052548 2.197662 1.882075 2.232924 2.057364 2.212143 2.447056 2.516137 2.410123 2.098642 2.164837 3.140774 2.205144 2.318723 2.246799 2.330582 2.624414 2.433647 2.163812 2.540575 2.307126 2.069724 2.749807 2.833149 2.403100 2.539182 2.360146 2.089907 2.672432 2.937198 2.794366 2.730411 2.910200 2.807689 2.935266 2.935876 2.893688 2.705376 2.845092 2.873058 2.949716 2.984946 2.926420 2.827026 2.799192 2.683848 2.891102 2.833309 2.989225 2.834033 2.885063 2.766214 2.925023 2.760923 2.817754 2.782742 2.687800 2.625998 2.675443 2.704692 2.784294 2.656909 2.821831 2.782419 2.922396 2.883973 2.800916 2.920605 3.019585 3.028231 2.930914 2.908432 3.272523 2.927133 3.353309 3.069036 2.933899 3.230386 3.447525 3.752008 3.832882 4.262437 57.409838 57.405466 57.407486 57.421870 57.412595 57.405709 57.405414 57.394157 57.396403 57.398864 57.409968 57.411452 57.405893 57.387538 57.388791 57.399948 57.397763 57.395927 57.391688 57.385873 57.399849 57.385788 57.386161 80.072620 80.071364 105.846295 1.069771757457D+03 PT19372.200S 2018-02-21T07:55:07.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13241 0.85927 0.96954 0.83979 1.29716 1.09359 1.03035 0.39392 0.26435 0.34755 1.15949 0.83072 0.83640 0.78105 1.12819 0.92530 0.93029 0.32010 0.11866 0.04922 1.15917 0.83111 0.82249 0.75937 0.96517 1.01268 1.13307 0.15020 0.20573 0.43587 1.17433 0.81404 0.72231 0.58446 0.87125 0.84887 0.89427 0.03488 0.02782 0.11025 1.17432 0.81403 0.71999 0.59848 0.87685 0.85732 0.88132 0.02216 0.04926 0.10324 1.17429 0.81419 0.72354 0.61890 0.87130 0.90807 0.88416 0.09652 0.22818 0.16518 1.17428 0.81418 0.72363 0.62540 0.89048 0.90118 0.87057 0.18958 0.15839 0.09940 1.17428 0.81419 0.72307 0.61957 0.88935 0.92045 0.85586 0.18134 0.22284 0.05635 1.17428 0.81421 0.72341 0.62450 0.86746 0.90124 0.89549 0.07722 0.19459 0.15186 1.17432 0.81409 0.72633 0.67974 0.94516 0.90691 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0.88608 0.90432 0.85605 0.17068 0.15137 0.10025 1.17431 0.81421 0.72324 0.62622 0.89828 0.90172 0.84997 0.18830 0.22014 0.07845 1.17432 0.81420 0.72357 0.63200 0.86264 0.91033 0.87294 0.09041 0.18264 0.16087 1.17433 0.81412 0.72796 0.66965 0.94231 0.90575 0.78510 0.17921 0.12175 0.06064 1.17434 0.81413 0.73063 0.65809 0.87604 0.85728 0.89382 0.17028 0.04858 0.16000 1.17432 0.81386 0.72331 0.66400 0.86942 0.81886 0.92257 0.16724 0.03098 0.20590 1.17439 0.81359 0.75072 0.46984 0.92708 0.87659 0.77832 -0.11937 -0.07961 0.11218 1.17438 0.81367 0.75209 0.43516 0.91719 0.88739 0.78342 -0.04069 -0.11637 0.11611 1.17432 0.81372 0.75134 0.45977 0.90823 0.90248 0.80715 -0.03959 -0.12505 0.15106 1.17434 0.81371 0.75250 0.46238 0.91329 0.90121 0.79705 -0.07943 -0.03943 0.14571 1.17429 0.81385 0.74269 0.61809 0.92865 0.91221 0.80242 0.12940 0.21276 0.23454 1.17436 0.81397 0.75033 0.57007 0.91861 0.91823 0.78372 0.04808 0.21956 0.24232 1.17435 0.81401 0.74779 0.55495 0.91584 0.91133 0.79426 0.10547 0.15787 0.22326 1.17435 0.81402 0.74830 0.55599 0.91427 0.91074 0.79487 0.05226 0.19941 0.24205 1.17439 0.81401 0.76284 0.32237 0.80335 0.92982 0.83525 -0.10307 -0.17827 0.11872 1.17441 0.81415 0.75431 0.52627 0.93336 0.88652 0.78167 0.13871 0.02289 0.21139 1.17433 0.81408 0.74373 0.57396 0.92344 0.88705 0.81677 0.17957 0.14634 0.24345 1.17442 0.81413 0.75486 0.53141 0.92503 0.89423 0.78104 0.07828 0.06894 0.21331 1.17457 0.81420 0.79311 0.24892 0.89762 0.82096 0.75029 0.06818 0.07803 0.14636 1.17419 0.81429 0.72473 0.72606 0.86922 0.94167 0.92754 0.15885 0.24995 0.21395 0.51759 0.28619 0.51789 0.28194 0.51607 0.27236 0.51626 0.28184 0.51566 0.27804 0.51648 0.28984 0.51587 0.26787 0.51638 0.27952 0.51535 0.27840 0.51660 0.28843 0.51322 0.29914 0.51731 0.26047 0.51866 0.28278 0.51438 0.29428 0.50875 0.25159 0.50638 0.17557 0.51434 0.22584 0.51625 0.24231 0.51658 0.24611 0.51611 0.25859 0.51571 0.26684 0.51621 0.26034 0.49830 0.19197 0.50550 0.26018 0.50497 0.22606 0.50493 0.25664 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 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 -0.262733 -0.080939 -0.449403 -0.087271 -0.088887 -0.466399 -0.417685 -0.474844 -0.423924 -0.380808 -0.383206 -0.390458 0.296265 0.277654 0.196574 0.158670 -0.568907 -0.439248 -0.399132 -0.406279 0.520590 -0.243695 -0.502712 -0.235654 0.207773 -0.800459 0.196229 0.200175 0.211569 0.201901 0.206293 0.193676 0.216263 0.204102 0.206247 0.194968 0.187640 0.222219 0.198560 0.191339 0.239654 0.318044 0.259827 0.241447 0.237308 0.225294 0.217457 0.223457 0.309725 0.234322 0.268972 0.238433 0.00000 6.90193870e-01 -1.12094519e+00 -6.31916147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7543 -2.8492 -1.6062 3.7115 -134.8431 -139.4634 -155.5237 -15.5803 -6.3280 6.3470 8.4336 3.8134 -12.2470 -15.5803 -6.3280 6.3470 49.7012 -75.8628 17.1953 22.7786 -111.6306 -29.5672 -5.5995 0.2273 -24.6422 2.5144 -5955.1847 -5685.6773 -777.1165 -21.8888 -114.5201 265.1290 140.4065 34.0954 26.0396 -1940.4687 -1340.7580 -1130.8351 75.9334 21.6103 89.2463 0 -1075.3481647 4.13E-9 1.31E-4 6.2701782,2.8351336,-9.1053118,-11.5835795,-4.7046793,4.7188346 C01 [X(C23H26N2O1)] 0.6901939 -1.1209452 -0.6319161 @ 0.000013255 -0.000038342 -0.000052791 0.000420862 -0.000328006 0.000138389 -0.000029221 -0.000036150 0.000025147 -0.000400541 0.000135283 -0.000660336 0.000390746 0.000094913 0.000806301 0.000111116 0.000051626 0.000446197 -0.000122850 0.000057347 -0.000094684 -0.000145626 -0.000088234 -0.000431821 -0.000260658 -0.000058184 -0.000161984 -0.000056840 -0.000040698 0.000092850 -0.000106828 -0.000060709 -0.000022874 0.000054698 0.000153746 -0.000082472 0.000011750 -0.000020479 0.000005054 -0.000018932 -0.000003089 0.000006265 -0.000010249 0.000014845 -0.000009616 -0.000000987 -0.000002553 -0.000000322 -0.000009539 -0.000018730 -0.000001117 0.000006720 -0.000017339 -0.000016352 0.000005368 -0.000004951 -0.000000705 -0.000001596 0.000005982 -0.000003512 0.000008660 0.000006046 0.000009418 -0.000006312 -0.000004175 -0.000003712 -0.000014692 -0.000006088 0.000000634 -0.000004746 0.000018915 -0.000002839 -0.000008234 0.000047158 0.000024809 0.000000394 -0.000031474 0.000050153 -0.000073083 -0.000024895 0.000072483 -0.000064867 -0.000018212 0.000033609 0.000040002 0.000054995 0.000214666 0.000043641 0.000166904 0.000062584 0.000123280 -0.000024521 0.000046177 0.000220466 0.000064105 0.000044045 0.000024856 -0.000106773 -0.000197334 -0.000054399 0.000088830 -0.000067456 -0.000057177 -0.000036613 -0.000087388 0.000062388 0.000030746 -0.000200090 0.000001077 -0.000053093 0.000036987 -0.000018325 0.000034959 0.000029075 -0.000021209 -0.000003824 -0.000032864 -0.000043631 0.000005658 -0.000046777 0.000004198 -0.000014000 0.000018469 0.000001563 0.000008145 0.000019453 0.000008329 -0.000017842 0.000008380 -0.000003217 0.000000716 -0.000001335 -0.000005392 0.000007264 -0.000003626 0.000000694 0.000009921 -0.000007957 -0.000006119 -0.000000976 0.000002374 -0.000001105 0.000007283 -0.000009051 0.000004595 -0.000001155 0.000004145 -0.000006099 -0.000017487 -0.000022889 0.000004084 -0.000017676 0.000020827 -0.000010267 0.000030880 0.000003415 320.25889999999976 AuxInfo=1/0/N:26,24,22,20,18,6,8,7,9,23,19,17,10,11,25,4,5,21,16,15,14,13,12,3,2,1/E:(6,7,8,9)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s2s4;s2s5;s2;s12;s12;s13;s14s15;s13;s14;s15;s16;s3s17;s18;s19s21;s20s22;s1s3;s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;s22;s23;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259267 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:26,24,22,20,18,6,8,7,9,23,19,17,10,11,25,4,5,21,16,15,14,13,12,3,2,1/E:(6,7,8,9)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s2s4;s2s5;s2;s12;s12;s13;s14s15;s13;s14;s15;s16;s3s17;s18;s19s21;s20s22;s1s3;s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;s22;s23;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22371.inp" -scrdir="/scratch/" chk=000259267-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 000259267 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 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000687 0.000141 0.108212 0.024060 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.448471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2304.7729374593 312 728 312 93 93 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 C23H26N2O 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 0 320.25889999999976 AuxInfo=1/0/N:26,24,22,20,18,6,8,7,9,23,19,17,10,11,25,4,5,21,16,15,14,13,12,3,2,1/E:(6,7,8,9)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:52O1NNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s2s4;s2s5;s2;s12;s12;s13;s14s15;s13;s14;s15;s16;s3s17;s18;s19s21;s20s22;s1s3;s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s17;s18;s19;s20;s22;s23;s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2294360 0.1741055 0.1078377 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= 21736 NPrTT= 110370 LenC2= 18806 LenP2D= 58284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 300 300 301 301 301 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1074.87241362560 -1074.84311926833 0.029294357273 -1075.17147185033 -0.328352582006 -1075.02559394865 0.145877901682 -1075.31658200192 -0.290988053271 -1075.34565825203 -0.029076250114 -1075.34762972803 -0.001971475996 -1075.34785288779 -0.000223159760 -1075.34787419409 -0.000021306304 -1075.34788318325 -0.000008989159 -1075.34818592427 -0.000302741017 -1075.34820574360 -0.000019819332 -1075.34820315225 0.000002591352 -1075.34820617320 -0.000003020952 -1075.34820624565 -0.000000072443 -1075.34820624868 -0.000000003035 -1075.34820624924 -0.000000000563 -1075.34820624926 -0.000000000013 -1075.34820624929 -0.000000000030 -1075.34820625 19 1.069771501381e+03 -7.110176473738e+03 2.660283828649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 939524096 MDV= 939323443 LenX= 939323443 LenY= 939225658 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= 939523260 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= 750000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 7.72D+02 2.03D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.60D+02 2.36D+00. 156 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 6.64D-01 6.72D-02. 156 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.97D-04 1.50D-03. 91 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 4.83D-08 2.16D-05. 8 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.33D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.57D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 725 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.984 -40.913 297.428 16.608 26.426 167.362 632.877 -73.475 544.903 49.324 91.455 304.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11154.100S 2018-02-21T08:41:47.000+01:00 -18.74192 -14.04745 -13.97918 -10.01250 -9.95677 -9.93227 -9.91275 -9.90991 -9.90962 -9.90786 -9.90769 -9.90569 -9.90428 -9.90300 -9.90243 -9.90221 -9.90133 -9.89941 -9.89874 -9.89846 -9.88652 -9.88626 -9.87596 -9.87562 -9.87408 -9.87389 -0.95464 -0.86716 -0.83716 -0.79534 -0.76457 -0.73731 -0.71851 -0.69299 -0.68789 -0.67804 -0.67183 -0.64806 -0.64206 -0.62402 -0.59296 -0.58761 -0.57006 -0.54445 -0.53817 -0.53360 -0.51716 -0.51013 -0.48532 -0.46883 -0.46122 -0.45002 -0.43938 -0.43373 -0.41848 -0.41194 -0.41178 -0.40813 -0.39459 -0.39324 -0.38778 -0.38666 -0.38112 -0.37519 -0.36507 -0.36362 -0.35869 -0.35148 -0.34935 -0.34577 -0.33908 -0.33375 -0.32847 -0.32508 -0.31230 -0.31065 -0.30895 -0.30503 -0.29434 -0.29353 -0.28490 -0.27638 -0.27519 -0.26877 -0.24564 -0.24402 -0.23740 -0.23098 -0.22506 -0.21777 -0.20744 -0.18206 -0.15178 -0.06476 -0.04736 -0.02934 -0.02528 0.01358 0.04151 0.07264 0.07990 0.08519 0.09257 0.09912 0.10549 0.11138 0.11199 0.11667 0.12142 0.12351 0.12483 0.12890 0.13086 0.13467 0.13608 0.14119 0.14375 0.14421 0.14999 0.15530 0.16472 0.16847 0.17308 0.17492 0.17698 0.17995 0.18735 0.19083 0.19419 0.19916 0.20841 0.20983 0.21640 0.21946 0.22202 0.22505 0.22991 0.23463 0.23986 0.24496 0.24680 0.24811 0.25095 0.26089 0.26357 0.27147 0.27371 0.27517 0.28127 0.28616 0.28974 0.29369 0.30132 0.30465 0.30626 0.31283 0.31926 0.32049 0.32314 0.32647 0.33050 0.33515 0.34035 0.34316 0.34955 0.35381 0.35897 0.36329 0.36836 0.36982 0.37255 0.37624 0.38094 0.38535 0.39076 0.39737 0.40426 0.40740 0.41309 0.41655 0.42329 0.42606 0.43048 0.43434 0.43806 0.44357 0.44750 0.45358 0.45639 0.46539 0.47918 0.48371 0.49269 0.49789 0.49987 0.50147 0.50379 0.51386 0.51652 0.52400 0.52688 0.53717 0.54901 0.55425 0.55821 0.57337 0.58263 0.58813 0.59945 0.60390 0.60996 0.61756 0.62769 0.63105 0.64444 0.65817 0.65948 0.68570 0.69473 0.71177 0.72157 0.73307 0.74245 0.76396 0.77465 0.78457 0.79392 0.82609 0.84094 0.84602 0.86791 0.89722 0.89829 0.91523 0.91805 0.92399 0.93203 0.94428 0.95318 0.96009 0.97098 0.97756 0.98254 0.99493 1.00241 1.02059 1.02518 1.03830 1.04107 1.04698 1.05761 1.06377 1.07485 1.08182 1.08572 1.10448 1.11781 1.13700 1.14470 1.15232 1.15533 1.17499 1.19496 1.20238 1.21179 1.21911 1.22995 1.23367 1.23828 1.25701 1.26041 1.27334 1.28287 1.29455 1.32491 1.36148 1.40906 1.42567 1.42888 1.46193 1.49352 1.51540 1.54706 1.58533 1.68408 1.70735 22.30172 22.40707 22.45705 22.48321 22.54770 22.58840 22.59628 22.60478 22.60675 22.61073 22.64149 22.64523 22.67867 22.68597 22.69616 22.69822 22.70362 22.74034 22.74338 22.75312 22.76194 22.81198 22.83608 31.48949 31.56727 41.54094 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 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 -0.262674 -0.081196 -0.449383 -0.087476 -0.089095 -0.466518 -0.417788 -0.474552 -0.423710 -0.380462 -0.383063 -0.389941 0.296222 0.277533 0.196446 0.158570 -0.568916 -0.439207 -0.399150 -0.406226 0.520582 -0.243677 -0.502839 -0.235694 0.207693 -0.800445 0.196233 0.200177 0.211596 0.201945 0.206316 0.193725 0.216197 0.204046 0.206200 0.194954 0.187614 0.222143 0.198508 0.191331 0.239578 0.318155 0.259866 0.241473 0.237264 0.225293 0.217449 0.223469 0.309722 0.234321 0.268969 0.238425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.262674 -0.081196 -0.139661 0.108756 0.111082 -0.052977 -0.017747 -0.054309 -0.022556 0.029295 0.006775 -0.150363 0.296222 0.277533 0.196446 0.158570 -0.250762 -0.179341 -0.157676 -0.168962 0.520582 -0.018384 -0.285390 -0.012224 0.207693 -0.058731 0.00000 1.11678598e+00 6.93827795e-01 6.35844514e-01 3.54983688e+02 -4.09131542e+01 2.97427650e+02 1.66083712e+01 2.64258690e+01 1.67361901e+02 -78.1413 -10.2609 -4.5257 -0.0006 -0.0005 -0.0001 4.5620 24.1402 28.1617 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 -78.1401 21.3526 27.3995 37.6900 48.9657 60.8495 62.9197 88.3822 105.8758 130.6125 153.9395 171.0750 203.5877 216.9195 238.0650 247.1644 273.8819 292.6892 316.8262 347.3574 356.8218 363.4291 377.7131 404.9082 425.1623 430.8257 447.5614 486.1260 514.5435 521.3128 542.3733 549.3946 570.1029 591.0295 619.4979 643.0308 643.7213 663.0781 691.6823 730.6884 739.6387 746.2381 753.3144 765.3764 769.1679 779.8717 801.2655 825.8506 830.6789 836.8139 857.4236 869.0982 884.3614 887.0849 921.3155 922.6475 930.7583 942.8033 945.6915 951.4858 964.6576 968.9865 972.1282 985.6298 989.3823 1000.2208 1007.1527 1024.1518 1029.5768 1072.8068 1081.4049 1096.0464 1097.8687 1107.4591 1114.7695 1137.2669 1144.9064 1160.6346 1163.1407 1169.1252 1173.1863 1191.9664 1205.3185 1209.8466 1218.7027 1231.5486 1232.5012 1242.0106 1254.4481 1268.9198 1280.6425 1294.9974 1304.5408 1308.4304 1312.1480 1317.0001 1324.6594 1331.1770 1344.8717 1352.9408 1363.2563 1366.8568 1368.4126 1376.2519 1381.6733 1385.5199 1437.0376 1445.1780 1450.0217 1455.8211 1456.8612 1463.0378 1468.8709 1469.6591 1475.0159 1476.2168 1485.8548 1488.7296 1510.7994 1592.6221 1595.3207 1618.7387 1621.9467 1629.4344 2862.4916 2869.0212 2955.6972 2956.7559 2962.1710 2967.5011 2978.6833 2985.1014 2986.6351 2993.9871 3003.0186 3012.6626 3017.1395 3022.3890 3041.1648 3051.2729 3071.5366 3107.8325 3119.7811 3129.7701 3135.9205 3141.1007 3142.5488 3158.9796 3197.5020 3519.9389 1.0503 2.4757 4.0922 4.3640 3.1916 3.5997 4.7555 4.3753 4.0301 4.0005 3.8001 5.1266 2.3188 2.6897 4.3687 3.8219 3.9066 2.4274 3.1666 4.3967 4.2312 2.8767 2.0905 3.1897 3.0885 4.6204 3.1258 4.3773 3.5500 4.9110 5.0412 5.1379 3.1441 3.3740 4.4873 1.3140 4.2181 5.4058 3.5815 4.7604 3.0984 2.9052 1.9554 1.6349 2.2282 2.3831 2.5089 1.5987 2.3454 3.6049 2.6495 2.3588 1.7618 2.3633 2.1743 3.2031 3.8588 1.3991 1.5677 1.4795 2.1981 2.2946 2.1634 1.3380 2.8987 2.5531 2.2195 2.0412 1.6551 2.6070 1.6678 1.8554 1.9505 2.1008 1.9268 1.7772 1.4438 1.2951 1.1107 1.7533 1.2487 1.9524 1.2500 1.5783 1.7693 1.2562 2.0564 1.3628 1.1743 1.9230 1.4692 1.4693 2.0397 1.7187 1.5862 1.4789 1.5394 1.4582 1.4660 1.4470 1.3750 3.1455 1.5898 1.2641 1.4081 4.4547 2.9088 2.0749 1.7491 1.0926 2.0767 1.0798 1.0475 1.0923 1.0817 1.0990 3.8306 1.0883 2.0455 7.1382 6.1399 7.2586 7.1448 4.9494 1.0705 1.0692 1.0806 1.0726 1.0781 1.0601 1.0727 1.0626 1.0384 1.0768 1.0823 1.0992 1.0905 1.0990 1.1025 1.1019 1.0984 1.0882 1.0851 1.0892 1.0978 1.0950 1.0952 1.1002 1.0928 1.0763 0.0038 0.0007 0.0018 0.0037 0.0045 0.0079 0.0111 0.0201 0.0266 0.0402 0.0531 0.0884 0.0566 0.0746 0.1459 0.1376 0.1727 0.1225 0.1873 0.3126 0.3174 0.2239 0.1757 0.3081 0.3289 0.5053 0.3689 0.6095 0.5538 0.7864 0.8737 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0.8001 6.0539 6.2530 0.5558 10.1909 0.2127 0.1919 1.1323 3.9374 3.3763 2.5318 6.9565 47.4824 13.6976 2.9773 2.1804 1.0102 21.4201 15.3706 13.6263 1.9009 51.9725 13.6054 3.5142 43.9072 8.1280 6.0576 1.8199 1.1151 1.2777 0.2049 1.1490 3.8572 15.2788 2.8468 15.7139 6.0390 0.5587 5.3641 11.1374 0.6360 22.3843 4.0284 2.7789 9.5105 7.3630 15.8681 1.6313 2.8673 3.1682 2.2725 7.4054 27.9745 18.1328 5.8038 0.2213 4.1788 3.6869 9.8222 8.6954 5.5181 16.8400 8.2399 67.7914 1.8196 3.8246 21.6299 8.3545 8.3901 29.6342 4.3468 4.1223 1.3293 3.7025 0.5089 2.0674 0.2345 1.3379 54.0104 18.1936 67.7833 3.8758 49.2435 69.3320 117.8423 25.0737 3.2109 16.0153 2.1880 19.0706 22.6927 5.9672 27.0370 186.6334 9.7219 175.6289 17.5983 59.3178 2.5093 23.9532 120.0297 35.1027 88.8254 11.8985 0.7976 3.3170 0.9107 123.9238 91.0868 11.2010 105.9059 72.9523 6.1361 11.8298 3.7530 55.2133 108.8263 15.5674 25.7745 2.0066 2.8908 6.7907 2.1446 49.6672 43.8445 3.5754 11.9179 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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