Gaussian 09 GINC-KIMIK2022 CBGUSER 000147258 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.20909999999975 0 1 AuxInfo=1/0/N:26,20,24,25,13,17,22,23,14,12,16,15,18,19,21,10,27,11,9,7,8,4,5,6,1,2,3/E:(3,4)/CRV:7.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1,24.1/rA:48OOOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s1s8s10;s7s10;s8s12;s11;s8;s14s15;s2s14;s4s15;s5s16;s1;s3s19;s18s21;s3;s23;s23s24;s22;s2s6s9;s10;s12;s7;s13;s13;s14;s17;s17;s20;s20;s20;s23;s24;s24;s25;s25;s26;s26;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3414.inp" -scrdir="/scratch/" chk=000147258.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000147258 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 22 23 23 23 24 24 24 25 25 26 26 26 11 20 17 27 21 23 18 19 27 10 12 30 11 13 15 27 47 48 11 12 28 14 13 29 31 32 16 17 33 16 18 19 34 35 22 21 36 37 38 22 26 24 25 39 25 40 41 42 43 44 45 46 1.4287 1.4185 1.416 1.3712 1.3805 1.4141 1.2263 1.2261 1.2265 1.4605 1.4525 1.0184 1.4795 1.4577 1.3745 1.3729 1.0145 1.0145 1.498 1.4972 1.0779 1.5618 1.5026 1.0773 1.0943 1.0949 1.5156 1.5251 1.0944 1.3332 1.4667 1.4629 1.0944 1.097 1.5029 1.4934 1.0914 1.0938 1.0949 1.3502 1.5049 1.5101 1.5101 1.0867 1.5006 1.0829 1.0831 1.0795 1.0839 1.0944 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 17 21 10 12 11 11 13 27 27 47 7 7 11 11 12 1 1 1 8 8 10 7 7 10 10 13 8 8 8 12 12 31 11 11 11 16 16 17 8 8 16 14 14 15 2 2 2 14 14 34 4 4 15 5 5 16 1 1 1 36 36 37 3 3 19 18 18 21 3 3 3 24 25 23 23 25 25 40 23 23 24 24 42 22 22 22 44 44 45 2 2 6 1 2 3 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 27 27 27 20 27 23 30 30 13 15 15 47 48 48 11 28 12 28 28 8 10 14 10 14 14 13 29 13 29 29 12 31 32 31 32 32 16 17 33 17 33 33 16 18 18 15 19 19 14 34 35 34 35 35 15 22 22 16 21 21 36 37 38 37 38 38 19 22 22 21 26 26 24 25 39 39 39 40 41 40 41 41 42 43 42 43 43 44 45 46 45 46 46 6 9 9 111.2603 116.3171 110.7569 111.4379 109.9056 112.8343 110.409 128.5099 121.3492 121.4061 117.2447 122.8834 115.7964 107.1768 118.3187 118.2987 109.406 109.1913 109.3402 104.2118 104.0284 120.079 119.2358 118.1265 109.584 120.9487 116.7973 103.5876 109.8659 112.5512 110.6574 110.7594 109.3223 101.795 115.9737 111.9276 112.195 106.3513 108.1451 111.6451 125.4981 122.8565 111.4062 126.9181 121.6726 108.5827 110.8831 108.2558 112.3886 109.5388 107.1026 121.6084 121.9681 116.4209 121.581 121.6134 116.8055 115.4012 110.5658 107.1042 110.0073 107.1312 106.1194 114.0547 124.2141 121.7308 120.4432 114.0087 125.548 116.8502 116.7623 118.0829 115.2816 117.1294 117.7723 118.0763 117.748 117.8986 114.5759 122.3989 117.3125 114.904 117.7014 113.7807 112.0602 110.4264 110.5162 107.648 107.3168 108.7408 124.7057 111.0001 124.2942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 11 27 27 27 17 17 23 23 21 21 21 30 30 30 30 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 47 47 48 48 7 7 7 12 12 12 28 28 28 11 11 28 28 1 1 1 8 8 8 10 10 10 7 7 7 10 10 10 29 29 29 11 11 17 17 33 33 11 11 11 16 16 16 33 33 33 8 8 18 18 8 8 16 16 14 14 15 15 4 4 15 15 5 5 16 16 3 3 19 19 18 18 18 21 21 21 3 3 39 39 3 3 39 39 40 40 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 11 11 11 20 20 20 17 17 17 27 27 21 21 23 23 23 10 10 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 27 27 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 8 10 14 36 37 38 14 34 35 6 9 19 22 24 25 39 11 28 13 29 1 10 14 1 10 14 12 31 32 12 31 32 16 18 16 18 2 6 2 6 1 8 14 1 8 14 1 8 14 13 29 13 29 16 17 33 16 17 33 16 17 33 8 31 32 8 31 32 8 31 32 15 19 15 19 15 19 2 34 35 2 34 35 2 34 35 14 19 14 19 4 22 4 22 5 21 5 21 21 26 21 26 3 22 3 22 18 26 18 26 44 45 46 44 45 46 40 41 40 41 42 43 42 43 42 43 42 43 173.3287 -73.204 59.9994 33.1965 -92.4444 152.3597 179.9937 -56.0639 61.1487 0.0088 -179.9967 -90.2198 90.0012 153.8133 86.1582 -61.8302 -10.6887 149.3452 7.7218 -144.5314 99.5292 -17.1339 -143.7313 -109.127 134.2099 7.6125 13.691 -104.5533 133.3745 -131.253 110.5027 -11.5695 -3.7543 176.455 141.856 -37.9347 -0.0457 179.9489 -179.9864 0.0082 -167.2748 -50.4625 65.3644 -103.7397 13.0726 128.8995 33.1655 149.9778 -94.1953 -5.4391 135.0307 -142.3544 -1.8846 108.7102 -129.2171 -4.4989 -8.0752 113.9976 -121.2843 -123.9972 -1.9245 122.7937 60.4207 178.1147 -60.4806 -4.6666 113.0274 -125.5679 -146.9654 -29.2714 92.1332 6.5447 -174.1008 -118.0944 61.2601 123.8567 -56.7888 63.143 -59.8968 -178.8229 179.5235 56.4837 -62.4424 -63.4969 173.4633 54.5372 -2.1108 178.4956 177.6864 -1.7073 -1.5659 179.0184 178.6657 -0.75 3.593 -176.4917 -177.1131 2.8021 -177.332 2.7191 2.0814 -177.8675 -1.3012 178.4839 178.7836 -1.4313 178.8053 -1.252 -0.9574 178.9852 -178.3634 61.6374 -58.7224 1.6907 -118.3085 121.3318 145.5103 1.0567 0.1625 -144.2912 4.687 -145.22 152.9852 3.0782 -137.6996 0.536 6.4225 144.6581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 288 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 48 48 48 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= 107583 LenC2= 17891 LenP2D= 55484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.26D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00221 0.00230 0.00413 0.00452 0.00654 0.00756 0.00894 0.00968 0.01155 0.01186 0.01319 0.01406 0.01524 0.01564 0.01954 0.02035 0.02050 0.02077 0.02103 0.02180 0.02250 0.02509 0.02880 0.03039 0.03186 0.03315 0.03365 0.03510 0.04081 0.04174 0.04213 0.04318 0.04717 0.05371 0.05468 0.05667 0.05767 0.06011 0.06662 0.06775 0.07076 0.07095 0.07167 0.07952 0.08260 0.09323 0.09629 0.10110 0.10373 0.10514 0.10697 0.10917 0.11054 0.11318 0.12633 0.13333 0.13546 0.14341 0.15454 0.15817 0.15960 0.15978 0.15978 0.16062 0.16222 0.16368 0.16591 0.17727 0.18119 0.18495 0.20064 0.21482 0.22007 0.22803 0.23021 0.24092 0.24585 0.24754 0.24855 0.24959 0.25008 0.25071 0.25147 0.25349 0.25825 0.26271 0.26979 0.27704 0.28944 0.29381 0.30206 0.30382 0.30954 0.31649 0.31891 0.32028 0.32281 0.33178 0.33471 0.33994 0.34137 0.34214 0.34273 0.34294 0.34324 0.34355 0.34432 0.34524 0.34602 0.34928 0.35132 0.35266 0.35517 0.35644 0.35655 0.35711 0.36195 0.36303 0.36380 0.36528 0.40324 0.41343 0.42402 0.43747 0.44576 0.45233 0.45271 0.45723 0.47510 0.49911 0.50518 0.51051 0.54749 0.85102 0.91843 0.92362 1.01428 RFO step: Lambda=-1.85028038D-08. 1 2 0.00076695 0.00000037 0.00000027 0.00000004 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 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 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 2.79474 2.78254 2.81313 2.67128 2.61410 2.76553 2.42012 2.42992 2.36835 2.86757 2.86223 1.96605 2.81647 2.79406 2.59496 2.60549 1.92104 1.91989 2.90700 2.88375 2.06018 2.98329 2.90806 2.06353 2.08843 2.08231 2.88566 2.89924 2.09077 2.62704 2.83458 2.71561 2.08549 2.08368 2.77334 2.88698 2.09296 2.09202 2.08093 2.63303 2.85516 2.86314 2.88174 2.05897 2.92499 2.06581 2.06683 2.06714 2.06548 2.08854 2.08098 2.08897 2.01115 1.99738 2.16408 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2.61403 2.76550 2.42019 2.43000 2.36836 2.86746 2.86219 1.96603 2.81649 2.79407 2.59494 2.60549 1.92104 1.91989 2.90704 2.88378 2.06018 2.98337 2.90804 2.06353 2.08843 2.08231 2.88559 2.89924 2.09077 2.62707 2.83459 2.71557 2.08550 2.08369 2.77325 2.88691 2.09295 2.09201 2.08092 2.63310 2.85514 2.86320 2.88169 2.05898 2.92491 2.06584 2.06681 2.06714 2.06548 2.08856 2.08098 2.08894 2.01119 1.99738 2.16416 1.96939 1.94983 1.96125 1.93446 2.30483 2.11175 2.06597 2.10517 2.08485 2.00499 1.86896 2.07307 2.15867 1.83399 1.91885 1.94013 1.78546 1.82620 2.12683 2.04780 2.02208 1.89315 2.14682 2.07555 1.78409 1.92941 1.92159 1.92628 2.00393 1.89649 1.78936 2.03284 1.87613 1.96437 1.91786 1.87964 1.95200 2.18483 2.14635 1.91979 2.23388 2.12951 1.85504 1.90022 1.90917 1.97569 1.91975 1.90272 2.10142 2.15361 2.02811 2.14894 2.12294 2.01095 1.94710 1.95105 1.83371 1.90663 1.90494 1.91896 2.12454 2.00534 2.15207 2.09621 2.06787 2.11896 1.97609 2.04734 1.98737 2.12630 2.08775 2.05845 2.04203 2.08309 2.03653 2.00825 2.04888 2.05154 2.03765 2.09027 2.00714 1.94022 1.91540 1.93811 1.90583 1.85936 1.90375 2.16994 1.90927 2.20397 -3.01555 -1.10586 1.30178 1.34067 -0.80002 -2.88070 -3.11922 -0.98559 1.09202 0.01542 -3.12770 0.22287 -2.97055 2.76691 1.57325 -0.98865 -0.16389 2.46469 0.14460 -2.45250 1.50722 -0.49732 -2.73082 -2.00603 2.27262 0.03911 0.46184 -1.58863 2.59898 -2.20498 2.02773 -0.06784 0.00657 -3.13975 2.67881 -0.46751 0.02661 -3.11655 -3.14051 -0.00048 -2.75013 -0.80854 1.21776 -1.62692 0.31468 2.34098 0.92433 2.86593 -1.39096 -0.05474 2.48607 -2.56982 -0.02901 1.90667 -2.22399 -0.11453 -0.06411 2.08841 -2.08531 -2.06996 0.08256 2.19202 0.90304 2.95574 -1.17702 -0.23091 1.82179 -2.31097 -2.80015 -0.74745 1.40298 0.07151 -3.06619 -2.12623 1.01925 2.06235 -1.07535 1.16934 -0.91570 -3.04887 -3.05481 1.14333 -0.98984 -0.93825 -3.02329 1.12672 -0.05222 3.08576 3.09398 -0.05123 0.05606 -3.07629 -3.09077 0.06007 -0.04445 3.12498 3.10146 -0.01229 -3.13496 -0.01150 -0.00292 3.12054 0.04122 -3.04412 -3.12776 0.07009 3.13292 0.01001 -0.06142 3.09885 2.12247 0.01231 -2.09387 -1.03751 3.13552 1.02934 2.46207 -0.05020 -0.01068 -2.52295 -0.05982 -2.56987 2.46768 -0.04238 -2.53982 0.01626 0.00405 2.56013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.003839 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.030685e-08 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 19 20 20 20 21 22 23 23 23 24 24 24 25 25 26 26 26 11 20 17 27 21 23 18 19 27 10 12 30 11 13 15 27 47 48 11 12 28 14 13 29 31 32 16 17 33 16 18 19 34 35 22 21 36 37 38 22 26 24 25 39 25 40 41 42 43 44 45 46 1.4789 1.4725 1.4886 1.4136 1.3833 1.4635 1.2807 1.2859 1.2533 1.5175 1.5146 1.0404 1.4904 1.4786 1.3732 1.3788 1.0166 1.016 1.5383 1.526 1.0902 1.5787 1.5389 1.092 1.1051 1.1019 1.527 1.5342 1.1064 1.3902 1.5 1.437 1.1036 1.1026 1.4676 1.5277 1.1075 1.107 1.1012 1.3933 1.5109 1.5151 1.525 1.0896 1.5478 1.0932 1.0937 1.0939 1.093 1.1052 1.1012 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 17 21 10 12 11 11 13 27 27 47 7 7 11 11 12 1 1 1 8 8 10 7 7 10 10 13 8 8 8 12 12 31 11 11 11 16 16 17 8 8 16 14 14 15 2 2 2 14 14 34 4 4 15 5 5 16 1 1 1 36 36 37 3 3 19 18 18 21 3 3 3 24 25 23 23 25 25 40 23 23 24 24 42 22 22 22 44 44 45 2 2 6 1 2 3 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 24 24 24 24 24 25 25 25 25 25 26 26 26 26 26 26 27 27 27 20 27 23 30 30 13 15 15 47 48 48 11 28 12 28 28 8 10 14 10 14 14 13 29 13 29 29 12 31 32 31 32 32 16 17 33 17 33 33 16 18 18 15 19 19 14 34 35 34 35 35 15 22 22 16 21 21 36 37 38 37 38 38 19 22 22 21 26 26 24 25 39 39 39 40 41 40 41 41 42 43 42 43 43 44 45 46 45 46 46 6 9 9 115.2302 114.4416 123.9925 112.8296 111.7139 112.3728 110.8365 132.0582 120.9928 118.3729 120.6176 119.4527 114.8742 107.0842 118.7799 123.6828 105.0782 109.9388 111.1588 102.301 104.6343 121.8625 117.3322 115.8566 108.4695 123.0036 118.9187 102.2212 110.5469 110.0996 110.3661 114.8165 108.6618 102.5229 116.4732 107.4944 112.5516 109.8834 107.6952 111.8406 125.1827 122.9762 109.995 127.9899 122.0148 106.2841 108.875 109.3861 113.2018 109.9918 109.0189 120.4054 123.3919 116.2003 123.1258 121.6382 115.2161 111.5607 111.787 105.0638 109.2421 109.1443 109.9484 121.7268 114.8974 123.3041 120.1057 118.4777 121.4082 113.2251 117.3063 113.8688 121.8271 119.6122 117.9545 116.9842 119.3672 116.6631 115.0687 117.3929 117.5464 116.7362 119.7721 115.0032 111.1658 109.7437 111.0458 109.2032 106.5333 109.0706 124.3284 109.392 126.2795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 11 27 27 27 17 17 23 23 21 21 21 30 30 30 30 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 47 47 48 48 7 7 7 12 12 12 28 28 28 11 11 28 28 1 1 1 8 8 8 10 10 10 7 7 7 10 10 10 29 29 29 11 11 17 17 33 33 11 11 11 16 16 16 33 33 33 8 8 18 18 8 8 16 16 14 14 15 15 4 4 15 15 5 5 16 16 3 3 19 19 18 18 18 21 21 21 3 3 39 39 3 3 39 39 40 40 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 11 11 11 20 20 20 17 17 17 27 27 21 21 23 23 23 10 10 12 12 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 27 27 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 8 10 14 36 37 38 14 34 35 6 9 19 22 24 25 39 11 28 13 29 1 10 14 1 10 14 12 31 32 12 31 32 16 18 16 18 2 6 2 6 1 8 14 1 8 14 1 8 14 13 29 13 29 16 17 33 16 17 33 16 17 33 8 31 32 8 31 32 8 31 32 15 19 15 19 15 19 2 34 35 2 34 35 2 34 35 14 19 14 19 4 22 4 22 5 21 5 21 21 26 21 26 3 22 3 22 18 26 18 26 44 45 46 44 45 46 40 41 40 41 42 43 42 43 42 43 42 -172.7775 -63.3601 74.5882 76.822 -45.8312 -165.0451 -178.6529 -56.4017 62.6373 0.8802 -179.2067 12.8235 -170.1605 158.536 90.14 -56.6374 -9.3884 141.2155 8.2759 -140.526 86.3637 -28.4848 -156.4614 -114.9248 130.2266 2.25 26.4537 -91.0278 148.9032 -126.3514 116.1671 -3.9019 0.3707 -179.8956 153.4864 -26.7799 1.5308 -178.5582 -179.9444 -0.0333 -157.5766 -46.3333 69.77 -93.2208 18.0224 134.1258 52.9588 164.202 -79.6946 -3.1332 142.441 -147.2412 -1.667 109.233 -127.4347 -6.5714 -3.6818 119.6505 -119.4862 -118.6144 4.7179 125.5812 51.7461 169.3568 -67.4337 -13.2279 104.3829 -132.4077 -160.4316 -42.8208 80.3886 4.1031 -175.6818 -121.8192 58.3959 118.1693 -61.6156 67.0011 -52.464 -174.6881 -175.0237 65.5112 -56.7129 -53.7554 -173.2205 64.5554 -2.9922 176.8079 177.2673 -2.9326 3.2084 -176.2593 -177.0863 3.446 -2.5586 179.0425 177.6798 -0.7191 -179.6145 -0.6572 -0.1643 178.7929 2.3737 -174.3875 -179.2012 4.0376 179.5018 0.5758 -3.5351 177.5389 121.681 0.7698 -119.8976 -59.3759 179.7129 59.0454 141.0516 -2.8971 -0.6317 -144.5803 -3.4075 -147.231 141.4014 -2.422 -145.5045 0.9455 0.2462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.20909999999975 AuxInfo=1/0/N:26,20,24,25,13,17,22,23,14,12,16,15,18,19,21,10,27,11,9,7,8,4,5,6,1,2,3/E:(3,4)/CRV:7.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1,24.1/rA:48OOOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s1s8s10;s7s10;s8s12;s11;s8;s14s15;s2s14;s4s15;s5s16;s1;s3s19;s18s21;s3;s23;s23s24;s22;s2s6s9;s10;s12;s7;s13;s13;s14;s17;s17;s20;s20;s20;s23;s24;s24;s25;s25;s26;s26;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.734915 0.000000 6.855338 6.859952 0.000000 5.026332 6.813591 4.797683 0.000000 5.128125 4.453930 2.707559 5.348255 0.000000 5.957889 2.302163 7.454274 8.086629 5.253750 0.000000 3.764883 3.428346 7.331431 5.144832 5.910537 4.449904 0.000000 2.373758 4.267414 5.581647 2.908670 4.587903 5.955108 2.892466 0.000000 5.520538 2.261530 8.929351 8.964531 6.449132 2.299319 4.763961 6.335145 0.000000 2.385836 2.970112 7.253962 5.128535 5.576406 4.684515 1.460509 2.349709 4.513577 0.000000 1.428696 3.024428 6.114768 4.345239 4.450822 5.006034 2.598607 1.479501 5.031992 1.497994 0.000000 3.254324 4.352137 7.577477 4.546791 6.374709 5.765297 1.452502 2.326346 5.818686 1.497196 2.410450 0.000000 3.251178 5.039063 6.667103 3.101662 5.902298 6.529996 2.549379 1.457743 6.853851 2.451001 2.447009 1.502565 0.000000 2.440935 2.388973 5.071303 4.703006 3.020852 4.208914 3.375859 2.397544 4.638966 2.651071 1.561760 3.703308 3.641148 0.000000 3.245731 4.554568 4.217948 2.353807 3.551565 6.007145 3.751621 1.374471 6.770536 3.433638 2.344430 3.531560 2.551332 2.355688 0.000000 3.286201 3.746190 3.736430 3.564800 2.349905 5.150040 4.008749 2.240162 6.002623 3.592864 2.388256 4.166926 3.571340 1.515586 1.333177 0.000000 3.652311 1.415999 5.508357 5.692293 3.274251 2.709952 3.242459 3.498575 3.565466 2.981732 2.617467 4.122386 4.434529 1.525057 3.439873 2.523702 0.000000 4.550145 5.943757 3.778867 1.226269 4.122979 7.180430 4.829361 2.526215 8.152422 4.736582 3.764712 4.499038 3.224805 3.765233 1.466739 2.459768 4.730701 0.000000 4.604366 4.568238 2.411756 4.123015 1.226052 5.571448 5.277977 3.628447 6.736529 4.997114 3.824378 5.567771 4.900975 2.664735 2.442471 1.462936 3.255324 2.897335 0.000000 1.418513 3.298574 7.557229 6.364716 5.436489 5.596017 4.350239 3.645111 4.718314 2.932544 2.350124 4.154650 4.499500 2.832669 4.382385 4.058551 3.686247 5.766019 5.218842 0.000000 5.624580 5.957985 1.380469 3.591813 2.377601 6.810767 6.098754 4.213269 8.130149 5.983302 4.842217 6.241419 5.295759 3.968865 2.843967 2.518114 4.592597 2.477540 1.493397 6.448875 0.000000 5.617932 6.506904 2.413493 2.390386 3.592650 7.483506 5.929923 3.831631 8.720538 5.893782 4.832376 5.834900 4.667642 4.375153 2.524232 2.867733 5.162851 1.502901 2.484821 6.675990 1.350226 0.000000 7.670138 7.094346 1.414051 5.439038 3.273860 7.252635 7.499945 6.222850 9.011026 7.670523 6.731625 7.950029 7.162263 5.636522 4.900801 4.399975 5.724017 4.471947 3.134278 8.331773 2.299754 3.157394 0.000000 8.822597 7.864667 2.491748 6.940340 3.959566 7.754129 8.694235 7.575707 9.597721 8.855578 7.924774 9.264145 8.572128 6.674223 6.274552 5.596731 6.583812 5.951199 4.227636 9.326239 3.645111 4.623687 1.510090 0.000000 7.756636 6.464311 2.490566 6.377030 2.996495 6.269851 7.372204 6.553330 8.153726 7.579898 6.762859 8.064304 7.536420 5.473639 5.351802 4.555742 5.198836 5.302413 3.314750 8.196906 3.150295 4.224512 1.510081 1.500637 0.000000 6.948938 7.974576 3.002603 2.785162 4.915175 8.837531 7.106428 5.044837 10.168587 7.187131 6.202014 6.916794 5.630938 5.864181 3.858087 4.364991 6.619149 2.522646 3.909709 8.083507 2.539754 1.504860 3.545085 4.921032 4.903569 0.000000 5.061000 1.371249 7.654572 7.899486 5.267892 1.226545 4.059320 5.464069 1.372903 3.962356 4.303319 5.225154 6.077190 3.667913 5.711065 4.884068 2.367916 7.027616 5.527891 4.532493 6.879137 7.495906 7.674215 8.287430 6.828344 8.923633 0.000000 2.592820 2.978915 8.153081 6.141558 6.264447 4.759419 2.159871 3.308008 4.066633 1.077874 2.222094 2.221148 3.367734 3.272611 4.415914 4.448686 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8.084368 11.373533 9.880705 8.663871 10.214404 9.234366 7.599179 6.732419 6.284739 8.074825 6.084419 4.966112 10.263467 3.947796 4.649565 2.235078 1.093718 2.260836 4.380728 10.173907 10.715227 11.266358 8.968562 9.767262 9.014376 7.682159 8.358279 7.448605 11.192093 9.950860 10.562929 3.156695 1.845115 0.000000 7.540236 8.050853 2.720409 6.409089 3.882632 9.111839 9.018801 6.866004 10.064332 8.647947 7.239066 9.154553 8.168647 6.187612 5.665947 5.079330 6.939035 5.400111 3.928219 8.392898 3.400695 4.283659 2.248788 2.261823 1.093886 4.619026 9.028239 9.384851 10.207848 8.271297 8.536852 8.222290 5.973102 7.500538 6.402197 9.413837 8.101674 8.516349 3.141044 3.167379 2.530763 0.000000 8.007087 7.722100 3.471179 7.637016 3.587529 8.492659 9.381226 7.586700 9.484200 8.986315 7.643105 9.741771 8.995917 6.323710 6.432260 5.491688 6.739007 6.478723 4.217924 8.609725 4.194269 5.407647 2.249844 2.295777 1.093004 5.972007 8.495055 9.581470 10.822590 8.659025 9.472973 9.155966 6.001034 7.386978 5.971364 9.627476 8.091811 8.783132 2.569225 2.626723 3.173159 1.844437 0.000000 7.795344 8.487504 2.747887 3.679309 5.184182 9.146467 7.316462 5.793998 10.651841 7.739247 6.890814 7.513729 6.428970 6.432526 4.564758 4.929349 7.028623 3.306586 4.304158 9.100519 2.859459 2.170280 4.116815 4.637053 5.090298 1.105206 9.364716 8.770259 8.421738 6.351486 7.037671 5.818059 7.029570 6.857061 6.893891 9.764129 9.099462 9.617220 4.704763 5.478441 4.158258 4.953501 6.116608 0.000000 7.120938 8.575667 3.846169 2.414287 5.853742 9.589699 6.919616 5.080911 10.807556 7.239051 6.402104 6.763752 5.465541 6.332321 4.086046 4.895232 7.216947 2.595123 4.720668 8.537765 3.429346 2.149313 5.291127 5.910261 6.002873 1.101208 9.614527 8.314288 7.570720 6.083916 5.867884 4.787923 6.923539 7.063735 7.330138 9.149302 8.751907 8.969978 5.935511 6.879760 5.411373 5.579549 7.008128 1.798546 0.000000 7.450926 8.711063 2.750189 3.666573 5.234448 9.746477 7.843404 5.748978 10.958776 7.948466 6.853190 7.776202 6.498380 6.440151 4.544790 4.933300 7.341660 3.294703 4.323299 8.769863 2.855571 2.168948 4.027062 4.378888 4.483444 1.105433 9.764447 8.964170 8.693768 6.983026 6.876393 6.047285 6.808603 7.406015 7.228855 9.547960 8.846314 9.095313 4.886421 5.396543 3.791037 3.989536 5.536659 1.771667 1.797251 0.000000 5.107303 2.416321 9.418508 9.184416 6.661577 3.245031 5.500305 6.382881 1.016570 4.655718 4.925275 6.120260 7.060245 4.653504 6.913249 6.134409 3.899728 8.388685 6.936460 4.111597 8.418565 9.019496 9.408275 10.837390 9.874906 10.521903 2.092336 3.866785 6.567237 5.945307 7.527578 7.938700 4.490312 4.359332 4.351424 3.953062 3.270579 4.826667 8.762227 11.239420 11.604730 10.105891 9.604761 10.898465 10.918247 11.058034 0.000000 6.570955 3.223976 9.958168 10.065820 7.198950 2.605754 6.094799 7.443211 1.015964 5.645787 6.090514 7.031590 8.083223 5.642468 7.834785 6.983711 4.484004 9.233090 7.613098 5.752149 9.070582 9.746898 9.864974 11.278227 10.490804 11.210026 2.065064 4.920705 7.461027 6.452890 8.707459 8.827545 5.666303 4.678835 4.721641 5.558177 4.901507 6.544340 9.073645 11.548391 12.097221 10.879922 10.198179 11.426869 11.658151 11.816633 1.765678 0.000000 0.2601147 0.1327263 0.1008802 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= 301 302 303 303 303 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 107583 LenC2= 17546 LenP2D= 54051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.40D-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= 299 299 300 300 300 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1311.80330756633 -1311.88013828364 -0.076830717305 -1311.27719308405 0.602945199584 -1311.88444129211 -0.607248208059 -1312.20174671817 -0.317305426063 -1312.26407482580 -0.062328107623 -1312.30957334027 -0.045498514476 -1312.31443819325 -0.004864852982 -1312.31552960664 -0.001091413383 -1312.31569241562 -0.000162808984 -1312.31571436184 -0.000021946219 -1312.31571925233 -0.000004890492 -1312.31623276173 -0.000513509400 -1312.31623755070 -0.000004788964 -1312.31621684893 0.000020701766 -1312.31623894373 -0.000022094796 -1312.31624018960 -0.000001245877 -1312.31624019509 -0.000000005487 -1312.31624019574 -0.000000000651 -1312.31624019587 -0.000000000130 -1312.31624019583 0.000000000039 -1312.31624020 21 1.308563589181e+03 -8.395134885517e+03 3.110532769309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. -1.16610275e+00 -2.36387793e-01 -1.24575153e-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 8 8 8 8 8 8 7 7 7 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 0.002979303 -0.027674753 0.000890668 -0.028290070 -0.013227343 0.020322047 0.016774695 -0.016954496 0.012392023 0.003190191 -0.059060964 -0.022207198 -0.001950455 0.066399683 0.027853871 0.025860367 0.021385685 -0.029465174 -0.000211022 0.024620616 -0.029267909 -0.001445051 -0.003805406 0.001370608 -0.013041083 -0.004276513 0.009621238 -0.020821743 -0.007380150 0.015959109 0.020143307 0.017822502 -0.002908058 -0.012537067 -0.033476301 0.002910015 0.002799768 -0.012921422 0.000031092 0.012682705 0.003777891 -0.003289330 -0.006358032 -0.026370296 -0.013242421 0.013212546 0.047505430 0.012104178 0.031072291 0.001320113 -0.001287396 0.007353875 0.047655981 0.019267410 -0.019823682 -0.053603430 -0.014592348 -0.020205879 0.003607242 0.029248761 -0.011164277 0.003964593 0.007337141 0.004853134 -0.025612052 -0.010779627 0.005545265 0.022369797 -0.007076269 0.019583275 0.002272801 0.001730287 -0.012863671 0.017958618 -0.014620926 0.004449966 0.008747722 0.003649898 -0.027452670 0.004307646 0.006880126 -0.007285471 0.006625899 0.003032023 -0.008180897 -0.004873952 -0.006887952 0.012577881 0.009790162 -0.008724178 -0.001021625 -0.007791384 -0.001437316 0.008209668 -0.002644216 -0.001876720 -0.006839864 0.000675877 0.005363222 0.000206123 -0.001112437 -0.007171998 0.006862868 0.002200676 0.000058438 -0.000314260 0.006035047 -0.006945490 0.002630546 0.009454673 0.003755115 -0.003496082 -0.005208897 0.003435388 -0.001626406 -0.010440109 -0.003015127 0.008020552 -0.000165964 -0.003656173 0.000533424 0.000740765 0.006737838 -0.008720641 -0.007168273 0.006689704 -0.002753513 0.002559416 -0.007216531 0.002989936 0.005044270 0.002154923 -0.001010527 -0.005350104 -0.005330930 -0.001085580 -0.006772462 0.000007639 0.000817608 -0.003072324 0.002364855 0.005150269 0.002120141 -0.004168545 0.066399683 0.015873429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1312.37113807001 -1312.37116140339 -0.000023333374 -1312.37116011172 0.000001291665 -1312.37116131818 -0.000001206454 -1312.37116168992 -0.000000371743 -1312.37116172005 -0.000000030135 -1312.37116172880 -0.000000008744 -1312.37116172961 -0.000000000810 -1312.37116172962 -0.000000000015 -1312.37116172964 -0.000000000019 -1312.37116173 10 1.306412988130e+03 -8.255943677422e+03 3.042620443078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 -18.817948 -18.804850 -18.779292 -18.764909 -18.756600 -18.748664 -14.060739 -14.033526 -14.016018 -10.053067 -10.016533 -10.002109 -9.997179 -9.991860 -9.978677 -9.966060 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0.104558 0.108845 0.110769 0.114135 0.117465 0.124382 0.128139 0.131135 0.139681 0.147456 0.149304 0.156368 0.157881 0.164735 0.166687 0.170909 0.176495 0.183943 0.188703 0.192000 0.193143 0.202564 0.208131 0.210554 0.216420 0.220213 0.222086 0.231565 0.237913 0.241022 0.243975 0.251223 0.254814 0.260766 0.263524 0.266607 0.272576 0.273776 0.275435 0.281149 0.290654 0.292300 0.292578 0.301915 0.306071 0.309045 0.311193 0.318003 0.318436 0.329523 0.335430 0.341663 0.346626 0.349165 0.351434 0.353511 0.362237 0.367983 0.372806 0.380690 0.384595 0.386262 0.392658 0.403854 0.409417 0.420378 0.423445 0.431319 0.437454 0.441893 0.451975 0.453795 0.456697 0.464769 0.474749 0.477628 0.483019 0.491067 0.494488 0.500943 0.510130 0.514206 0.526228 0.528008 0.539504 0.551544 0.570993 0.575631 0.580283 0.583314 0.592075 0.605913 0.613089 0.632452 0.648180 0.664097 0.680883 0.690748 0.710868 0.724315 0.744419 0.757271 0.763284 0.774551 0.775100 0.798417 0.808246 0.816848 0.831469 0.850419 0.851822 0.864114 0.875141 0.886002 0.892238 0.894691 0.905615 0.916822 0.921198 0.923926 0.928363 0.937824 0.948769 0.968866 0.979825 0.983380 0.989590 1.002094 1.019528 1.030546 1.033519 1.049951 1.064899 1.072411 1.087114 1.092106 1.106577 1.108405 1.110816 1.122485 1.131246 1.144257 1.164304 1.174516 1.196244 1.198872 1.216647 1.223671 1.236652 1.237305 1.244077 1.263562 1.269860 1.286059 1.298424 1.311165 1.367531 1.376593 1.390024 1.451562 1.463541 1.585306 1.649060 1.668860 1.724371 1.759038 1.802132 1.810795 22.301637 22.352767 22.416043 22.448167 22.516665 22.537340 22.556780 22.571764 22.584171 22.592213 22.601488 22.611804 22.635151 22.641252 22.645076 22.700496 22.740326 22.787084 31.434638 31.468880 31.546589 41.515058 41.525486 41.526597 41.541654 41.568767 41.580014 29.115380 29.116202 29.116963 29.117223 29.117112 29.117678 22.044131 22.046181 22.048373 15.960269 15.960001 15.954750 15.954512 15.954731 15.951886 15.959101 15.957928 15.957360 15.956967 15.955374 15.958325 15.955436 15.953372 15.950858 15.957660 15.956638 15.955723 2.423920 2.528689 2.066372 2.571791 2.640514 2.774281 2.092378 1.889818 2.075667 1.564238 1.643085 1.632105 1.717465 1.622947 1.694956 1.783975 1.679790 1.647401 1.721731 1.682262 1.559647 1.741601 1.368040 1.457362 1.555439 1.527720 1.534893 1.339635 1.495306 1.387108 1.702729 1.498357 1.308045 1.310759 1.337594 1.493961 1.262592 1.529008 1.241238 1.600485 1.469144 1.625431 1.638709 1.635248 1.849813 2.022540 1.502130 1.544944 1.533242 1.321211 1.672196 1.430943 1.255304 1.273192 1.601191 1.617564 2.061443 1.975762 1.623962 1.594207 2.075683 1.403449 1.602426 2.242377 1.970408 2.192795 2.282355 2.389506 1.977579 1.955064 2.378603 1.733029 2.101816 1.696943 2.100647 2.405528 1.900755 1.781264 2.207981 1.658843 1.855355 1.944502 1.707354 1.714963 1.325426 1.510504 1.617983 1.402574 1.187061 1.485666 1.677701 1.446916 1.399305 1.563589 1.264747 1.600430 2.018947 1.739496 1.842190 1.444603 1.640743 1.574061 1.545369 1.737881 1.454588 1.680444 1.502335 1.536088 1.770682 1.124081 1.584603 1.556663 1.794456 1.368638 1.563911 1.542628 1.542488 1.731510 1.337875 1.570198 1.634348 1.430530 1.579074 1.831017 1.331167 1.690163 1.403533 1.562195 2.104937 1.622119 1.486004 1.981930 1.783205 1.759599 1.952274 1.568958 1.874282 1.779004 1.767626 1.519881 2.078409 2.071655 2.011787 2.182767 2.224882 1.725077 1.817694 2.412338 1.919229 1.752488 2.177873 2.207747 1.784464 2.540698 1.896296 1.826678 2.568209 2.134441 2.401407 2.099200 2.482409 2.213815 2.321069 2.006701 2.046090 2.090511 2.446853 2.329181 2.099403 2.207267 2.734116 2.135491 2.304244 1.957513 2.425485 2.112093 2.577480 2.055092 2.825092 2.190545 2.129318 2.196103 2.099817 2.095973 2.059623 2.163391 2.192550 2.268243 2.231318 2.338409 2.572006 2.435660 2.626552 2.589013 2.533456 2.516087 2.785780 2.491700 2.536523 2.752303 2.604710 2.704222 2.728827 2.785764 2.941609 2.934019 2.836737 2.778234 2.939347 2.978598 2.953783 2.709505 2.855303 2.860927 2.804910 2.851458 2.866105 2.881499 2.819237 2.811669 2.828532 2.785132 2.824097 2.862073 2.745434 2.642215 2.836669 2.663072 2.879450 2.721852 2.903209 2.959892 2.863685 2.789476 2.855467 2.856343 2.828879 2.815755 2.896722 3.027068 3.026477 2.990524 2.971238 2.963562 3.051371 3.148470 3.097036 3.116212 3.330206 3.600885 3.645723 4.105287 5.062834 5.166433 5.215449 5.230076 5.318847 5.362843 57.415305 57.395324 57.425574 57.418399 57.395605 57.406095 57.405153 57.398239 57.393330 57.396707 57.397728 57.379471 57.390465 57.392446 57.387004 57.400412 57.399418 57.389577 80.074272 80.072001 80.072128 105.848000 105.844393 105.845095 105.844313 105.841254 105.839119 1.306412988130D+03 PT44260.600S 2017-07-20T08:52:21.000+02:00 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 O O O O O O N N N 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 -0.210134 -0.266479 -0.217054 -0.146165 -0.163419 -0.254896 -0.274894 -0.188193 -0.623098 -0.342043 0.273703 -0.258123 -0.423312 -0.234870 0.079413 0.142876 -0.333154 -0.029310 -0.128454 -0.575202 0.021075 0.309951 -0.086054 -0.534241 -0.501318 -0.802345 0.298233 0.266598 0.273235 0.263715 0.258582 0.240395 0.279367 0.218144 0.287398 0.228690 0.219901 0.244149 0.245926 0.236663 0.260536 0.298586 0.233782 0.250345 0.240343 0.256327 0.322232 0.342593 0.00000 -18.74866 -14.06074 -14.03353 -14.01602 -10.05307 -10.01653 -10.00211 -9.99718 -9.99186 -9.97868 -9.96606 -9.95850 -9.95544 -9.95459 -9.95224 -9.94720 -9.93704 -9.92642 -9.92219 -9.90974 -9.90904 -9.88723 -1.00950 -0.99625 -0.96918 -0.95381 -0.94278 -0.92958 -0.91795 -0.88131 -0.84427 -0.79806 -0.77725 -0.74804 -0.71607 -0.68723 -0.66940 -0.63794 -0.63288 -0.62356 -0.59625 -0.59316 -0.55929 -0.55325 -0.55037 -0.54029 -0.52662 -0.51657 -0.51192 -0.49289 -0.48142 -0.47579 -0.46620 -0.46200 -0.44510 -0.44083 -0.43564 -0.42524 -0.41316 -0.41036 -0.40089 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13243 0.85927 0.94791 0.92295 1.15015 1.24072 1.00986 0.32359 0.40911 0.25745 1.13236 0.85936 0.94464 0.90154 1.04951 1.18629 1.18883 0.26836 0.37989 0.40671 1.13229 0.85939 0.94444 0.89589 1.13606 1.06191 1.24268 0.29938 0.22534 0.43825 1.13255 0.85913 0.97622 0.87537 1.32624 1.04286 0.98597 0.43294 0.21916 0.36249 1.13254 0.85914 0.97288 0.88175 1.32985 1.03617 0.99390 0.43996 0.22050 0.37339 1.13253 0.85919 0.97544 0.84907 1.22052 1.12531 1.03666 0.41202 0.39429 0.26179 1.15988 0.83030 0.88425 0.86252 1.07006 0.91638 0.91488 0.24445 0.20317 0.23212 1.15922 0.83090 0.82149 0.75321 0.96616 0.97511 1.12593 0.11044 0.10645 0.34827 1.15906 0.83139 0.82254 0.71086 1.00076 1.12614 1.03104 0.25080 0.42153 0.26667 1.17430 0.81405 0.74233 0.58972 0.94318 0.88562 0.78784 0.23559 0.03087 0.10063 1.17458 0.81371 0.75265 0.52887 0.85170 0.85170 0.75915 -0.01400 0.02481 -0.03460 1.17434 0.81414 0.74604 0.55494 0.91584 0.84621 0.83662 0.15987 0.07671 0.09873 1.17431 0.81417 0.73826 0.64031 0.87852 0.82387 0.94163 0.09061 0.07896 0.22670 1.17427 0.81390 0.71953 0.64215 0.85232 0.86880 0.92469 0.03532 0.03753 0.15777 1.17441 0.81366 0.76651 0.40006 0.86041 0.93645 0.77277 0.05739 -0.00988 0.13456 1.17422 0.81382 0.73575 0.45432 0.88549 0.89401 0.86235 -0.06861 -0.16563 0.26230 1.17442 0.81405 0.74550 0.65212 0.72689 0.94118 0.91506 0.04160 0.18085 0.12005 1.17453 0.81370 0.78355 0.35417 0.91132 0.85820 0.73085 0.19186 0.07984 0.18863 1.17451 0.81367 0.77754 0.39278 0.90962 0.86066 0.73907 0.16771 0.08493 0.19639 1.17434 0.81431 0.74645 0.69076 0.80967 0.90172 0.92514 0.11825 0.16615 0.19872 1.17450 0.81367 0.77262 0.41379 0.79978 0.91277 0.79079 0.10331 -0.08290 0.18694 1.17432 0.81387 0.74480 0.45838 0.89710 0.89105 0.81555 -0.10893 -0.17607 0.22530 1.17434 0.81426 0.75599 0.47942 0.93710 0.72277 0.91657 0.04774 0.06268 0.11523 1.17422 0.81438 0.73238 0.61248 0.85340 0.95554 0.87634 0.10833 0.24051 0.15303 1.17425 0.81443 0.73782 0.58316 0.88451 0.95341 0.83754 0.16711 0.24979 0.08176 1.17416 0.81431 0.72161 0.72714 0.87551 0.94139 0.92292 0.16514 0.23730 0.21964 1.17456 0.81438 0.80316 0.12654 0.83092 0.78862 0.83652 0.08093 0.13932 0.09430 0.51547 0.21522 0.51446 0.22571 0.50186 0.22833 0.50956 0.23861 0.50501 0.22377 0.50705 0.21218 0.51253 0.25457 0.50869 0.20151 0.51464 0.27216 0.51103 0.25316 0.51314 0.24752 0.50981 0.20585 0.51201 0.24896 0.50922 0.24431 0.50978 0.24578 0.51126 0.23771 0.50601 0.25595 0.50591 0.23053 0.50636 0.26056 0.48877 0.18133 0.48745 0.16947 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 O O O O O O N N N 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 -0.253430 -0.317491 -0.235628 -0.212946 -0.240074 -0.266815 -0.318019 -0.197166 -0.620798 -0.304126 0.291421 -0.223446 -0.407327 -0.226300 0.093670 0.151971 -0.311711 -0.086665 -0.116873 -0.545514 0.114714 0.264641 -0.026101 -0.520597 -0.483787 -0.799136 0.310744 0.269307 0.259827 0.269808 0.251825 0.271214 0.280772 0.232900 0.289804 0.213204 0.235807 0.239335 0.284344 0.239025 0.246470 0.244444 0.251030 0.238040 0.263560 0.233079 0.329904 0.343088 0.00000 -1.02143426e+00 2.49547655e-01 1.39092943e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5962 0.6343 3.5354 4.4319 -124.1789 -162.0847 -165.2392 3.5518 -14.9533 8.3255 26.3220 -11.5838 -14.7382 3.5518 -14.9533 8.3255 -94.4518 -4.0148 112.9196 -35.0662 88.7592 94.7034 31.2715 -14.6222 48.8888 -24.8998 -7630.9364 -4045.0794 -1138.9961 -588.4611 -201.5018 9.5811 45.6754 -101.4006 45.2384 -1774.3449 -1759.9423 -957.6444 10.6738 -41.7718 -29.5474 0 -1312.3711617 4.349E-9 1.368E-5 19.5697798,-8.6122644,-10.9575154,2.6406557,-11.1174309,6.1897867 C01 [X(C18H21N3O6)] -1.0214343 0.2495477 1.3909294 @ 0.000006130 0.000009158 -0.000019885 0.000000787 0.000000947 -0.000019533 -0.000011451 -0.000008815 0.000007486 -0.000004761 -0.000034994 -0.000002949 0.000000664 0.000040337 0.000006348 0.000002088 0.000002341 -0.000007866 0.000014576 0.000001122 0.000040608 0.000004027 0.000007682 -0.000011473 0.000001826 0.000002487 0.000000923 -0.000007475 0.000004054 -0.000034593 -0.000008391 -0.000022449 0.000028820 0.000000571 -0.000007011 -0.000005041 -0.000005287 0.000003961 0.000006142 0.000014330 0.000006829 -0.000000904 -0.000003595 -0.000015472 0.000004084 -0.000011060 0.000027755 0.000001356 -0.000011149 0.000005969 0.000008648 0.000015082 0.000049280 0.000001343 0.000002439 -0.000060022 -0.000003170 -0.000002009 -0.000000687 -0.000000541 0.000003637 0.000029677 -0.000004387 -0.000006098 -0.000035104 0.000001724 -0.000008244 0.000033259 0.000011089 0.000002268 -0.000051034 0.000023713 0.000007759 -0.000012478 -0.000031660 0.000001028 0.000004480 0.000012396 0.000009825 -0.000008850 0.000017283 0.000000518 0.000001676 0.000004118 -0.000000161 0.000002035 -0.000000939 -0.000007759 -0.000002824 -0.000008502 0.000001396 -0.000001187 0.000000311 -0.000000738 -0.000000726 0.000000920 -0.000001300 0.000000279 -0.000000346 0.000001146 -0.000001942 -0.000000402 0.000000464 0.000001668 -0.000003935 0.000001516 0.000001446 -0.000000642 0.000000293 0.000001238 -0.000000454 -0.000000035 0.000001249 -0.000000477 0.000000883 -0.000005308 -0.000005860 -0.000010818 0.000008688 0.000001289 0.000014846 0.000017864 -0.000011410 -0.000008268 0.000004545 0.000009645 0.000003576 0.000003611 -0.000002180 -0.000000217 -0.000004369 -0.000003061 -0.000000069 -0.000001170 -0.000002469 -0.000002937 0.000000910 -0.000001021 -0.000000950 0.000000755 -0.000001491 0.000001096 -0.000000860 -0.000003056 354.20909999999975 AuxInfo=1/0/N:26,20,24,25,13,17,22,23,14,12,16,15,18,19,21,10,27,11,9,7,8,4,5,6,1,2,3/E:(3,4)/CRV:7.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1,24.1/rA:48OOOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s1s8s10;s7s10;s8s12;s11;s8;s14s15;s2s14;s4s15;s5s16;s1;s3s19;s18s21;s3;s23;s23s24;s22;s2s6s9;s10;s12;s7;s13;s13;s14;s17;s17;s20;s20;s20;s23;s24;s24;s25;s25;s26;s26;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000147258 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H21N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.20909999999975 0 1 AuxInfo=1/0/N:26,20,24,25,13,17,22,23,14,12,16,15,18,19,21,10,27,11,9,7,8,4,5,6,1,2,3/E:(3,4)/CRV:7.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1,24.1/rA:48OOOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s1s8s10;s7s10;s8s12;s11;s8;s14s15;s2s14;s4s15;s5s16;s1;s3s19;s18s21;s3;s23;s23s24;s22;s2s6s9;s10;s12;s7;s13;s13;s14;s17;s17;s20;s20;s20;s23;s24;s24;s25;s25;s26;s26;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21628.inp" -scrdir="/scratch/" chk=000147258-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000147258 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 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000034 0.058688 0.013107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.111554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2594.5391010227 312 732 312 99 99 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:26,20,24,25,13,17,22,23,14,12,16,15,18,19,21,10,27,11,9,7,8,4,5,6,1,2,3/E:(3,4)/CRV:7.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1,24.1/rA:48OOOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s1s8s10;s7s10;s8s12;s11;s8;s14s15;s2s14;s4s15;s5s16;s1;s3s19;s18s21;s3;s23;s23s24;s22;s2s6s9;s10;s12;s7;s13;s13;s14;s17;s17;s20;s20;s20;s23;s24;s24;s25;s25;s26;s26;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774301 0.000000 6.967971 7.085910 0.000000 5.092290 6.991709 4.761471 0.000000 5.323850 4.461546 2.931192 5.532174 0.000000 6.023435 2.359460 7.786515 8.286393 5.246883 0.000000 3.853874 3.887929 7.266365 4.870438 5.925570 4.818251 0.000000 2.356964 4.398356 5.581717 2.940098 4.683012 6.104944 2.824833 0.000000 5.571552 2.278912 9.188114 9.178057 6.434633 2.348756 5.375128 6.506620 0.000000 2.470880 3.182558 7.315884 5.083779 5.660486 4.793083 1.517454 2.358952 4.784947 0.000000 1.478913 3.084140 6.179959 4.397645 4.537748 5.054347 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4.601009 2.543658 4.248297 1.285856 5.645690 5.212642 3.647136 6.776776 5.012763 3.836982 5.634748 5.013235 2.664258 2.473011 1.437038 3.257003 2.969374 0.000000 1.472457 3.461717 8.014677 6.545451 5.965003 5.779137 4.519816 3.724226 4.777895 3.010152 2.492343 4.090912 4.363062 3.172144 4.605592 4.403884 3.982075 6.009736 5.607927 0.000000 5.669439 6.052546 1.383320 3.663122 2.459323 6.984739 5.978728 4.198778 8.245911 5.979402 4.842885 6.270735 5.371262 3.981539 2.832240 2.503927 4.655402 2.479235 1.527725 6.781693 0.000000 5.661469 6.649394 2.340483 2.421315 3.727843 7.695168 5.746409 3.818617 8.892908 5.873256 4.846860 5.821873 4.711171 4.420994 2.519460 2.909465 5.265633 1.467590 2.571565 6.958349 1.393342 0.000000 7.552979 7.209576 1.463457 6.119632 2.756999 7.762158 8.090521 6.514983 9.151422 8.023707 6.840929 8.566346 7.797757 5.605067 5.202760 4.439919 5.931992 4.981889 3.019187 8.403940 2.513749 3.723577 0.000000 8.913176 8.687802 2.487170 7.160002 4.227424 9.190606 9.559315 7.879703 10.586026 9.499749 8.281382 9.986349 9.126201 7.079205 6.548517 5.889527 7.437270 6.135532 4.493722 9.774793 3.776202 4.761039 1.515108 0.000000 7.838628 7.824925 2.552404 6.830543 3.476605 8.631966 9.020533 7.135403 9.739854 8.731188 7.395187 9.334094 8.479493 6.179373 5.896246 5.126665 6.697321 5.727858 3.811505 8.612230 3.432444 4.543618 1.524953 1.547840 0.000000 7.026280 8.143473 2.763332 2.904427 4.990090 9.078723 6.962572 5.101635 10.374176 7.218647 6.265228 6.969937 5.756406 5.928833 3.908105 4.420256 6.739995 2.559521 3.962418 8.373699 2.533444 1.510887 4.201420 4.826520 4.958228 0.000000 5.129402 1.413580 7.946678 8.114820 5.271457 1.253276 4.559044 5.633118 1.378763 4.164197 4.383232 5.581306 6.427921 3.725964 5.865969 4.972470 2.440425 7.226792 5.592358 4.685095 7.026016 7.691285 7.957047 9.412467 8.666442 9.148619 0.000000 2.799565 2.942155 8.181782 6.164049 6.253061 4.551449 2.209731 3.373293 4.094718 1.090198 2.273717 2.315721 3.469180 3.262270 4.422030 4.442528 3.345245 5.780495 5.774454 2.774672 6.875586 6.880901 8.770651 10.261708 9.428945 8.260595 3.756233 0.000000 3.944051 5.433682 8.691638 5.220961 7.599591 6.744525 2.220164 3.356864 6.721280 2.310074 3.428509 1.091975 2.277224 4.844290 4.586458 5.347534 5.286475 5.427837 6.725980 4.610913 7.330193 6.807617 9.650423 11.062450 10.412674 7.875666 6.233739 2.725565 0.000000 4.107347 4.004865 6.356513 4.222770 5.226767 4.786842 1.040390 2.579452 5.725338 2.147128 2.710786 2.131316 2.641925 3.198417 2.994257 3.355540 3.196079 3.878780 4.456922 4.956983 5.108004 4.876572 7.224672 8.674569 8.237325 6.069104 4.706545 3.006525 3.001748 0.000000 3.094826 5.976070 7.368655 3.473046 6.789644 7.737320 3.533102 2.134119 7.797671 3.115566 2.990750 2.184774 1.105149 4.391199 3.287016 4.400611 5.482123 3.845089 5.707362 4.339976 6.017189 5.294095 8.432593 9.703714 8.963530 6.248761 7.155087 3.930220 2.558185 3.712986 0.000000 4.131925 6.065374 6.549347 2.446647 6.330261 7.397502 3.008430 2.126053 7.981807 3.349949 3.360221 2.237360 1.101912 4.404907 2.778030 4.032967 5.241257 2.951637 5.170921 5.435250 5.249019 4.377778 7.743101 9.008737 8.530138 5.214286 7.099721 4.369402 2.827115 2.783649 1.793013 0.000000 2.470349 2.570299 5.472592 5.489869 3.161338 4.626112 4.434437 3.150423 4.685154 3.441128 2.183226 4.621421 4.495355 1.106387 3.119365 2.169124 2.147040 4.500089 3.002817 2.815338 4.379976 4.964691 5.689456 7.097160 6.006024 6.457844 3.921834 3.767424 5.581317 4.270984 4.943226 5.246913 0.000000 4.221479 2.120597 5.887771 5.632038 3.805839 2.659213 2.788992 3.601279 3.950055 2.898270 2.902202 3.951713 4.445535 2.214910 3.573342 2.891012 1.103593 4.768104 3.633762 4.607446 4.829234 5.268652 6.280290 7.789870 7.233856 6.668428 2.677104 3.263289 4.862785 2.427459 5.383268 4.859320 3.094767 0.000000 4.571688 2.126399 5.236558 6.265264 2.567731 2.760913 4.452043 4.372214 3.978794 4.166595 3.581145 5.370984 5.574487 2.174014 3.991161 2.773561 1.102638 5.154701 2.966743 4.798138 4.408182 5.273026 5.241462 6.716246 6.018205 6.705079 2.731095 4.437351 6.348354 4.039709 6.387002 6.044402 2.509455 1.796339 0.000000 2.143219 3.709766 8.855738 7.012340 6.804568 5.854847 4.327467 4.138109 4.656639 2.851359 2.919224 3.850391 4.448900 3.848209 5.205003 5.132069 4.418635 6.602007 6.417566 1.107545 7.579069 7.665781 9.305270 10.713061 9.608401 9.065962 4.739987 2.305975 4.138865 4.973121 4.399996 5.538612 3.704837 4.855487 5.347546 0.000000 2.145628 2.626652 7.748959 6.919443 5.403784 4.950765 4.670932 4.091492 3.911319 3.260425 2.692384 4.592701 4.947390 2.817443 4.740174 4.216033 3.341751 6.206431 5.269466 1.107048 6.597019 6.984016 7.974668 9.361863 8.197453 8.457812 3.822702 2.945092 5.220050 5.013483 5.121516 5.960699 2.296854 4.119973 4.035841 1.805647 0.000000 2.055122 4.400793 8.460995 7.041783 6.506028 6.735876 5.543983 4.408877 5.592176 4.033677 3.372945 4.957523 5.037736 3.973257 5.231087 5.058110 4.911883 6.542081 6.169123 1.101178 7.277398 7.449919 8.803103 10.092992 8.829348 8.813687 5.609029 3.827847 5.411569 5.955209 4.813566 6.106850 3.407022 5.621205 5.621902 1.799774 1.808305 0.000000 7.494410 6.615893 2.149251 6.506866 2.288358 6.926447 7.792145 6.542229 8.424558 7.763495 6.682916 8.435062 7.850737 5.316564 5.293356 4.336266 5.375207 5.304083 2.915751 8.222839 2.867327 4.190067 1.089562 2.285569 2.270384 4.871555 7.217362 8.431724 9.522621 6.941613 8.572879 7.852893 5.427772 5.710550 4.558742 9.079079 7.678562 8.705324 0.000000 9.737977 9.166208 3.397838 8.141614 4.773108 9.448144 10.259413 8.757711 10.926561 10.235571 9.065226 10.795159 10.022711 7.771523 7.436075 6.675007 7.959423 7.092893 5.245112 10.515803 4.677783 5.724672 2.245758 1.093181 2.291385 5.792582 9.761714 10.949159 11.877850 9.368475 10.648135 9.913869 7.772621 8.304151 7.135223 11.445357 10.017513 10.857139 2.602474 0.000000 9.286204 9.384165 2.615465 6.968265 4.950405 9.962493 9.880873 8.084369 11.373532 9.880705 8.663870 10.214404 9.234367 7.599179 6.732420 6.284738 8.074824 6.084419 4.966112 10.263467 3.947796 4.649565 2.235078 1.093717 2.260836 4.380728 10.173907 10.715227 11.266358 8.968563 9.767262 9.014376 7.682158 8.358279 7.448605 11.192093 9.950860 10.562928 3.156694 1.845116 0.000000 7.540236 8.050853 2.720408 6.409088 3.882632 9.111838 9.018801 6.866004 10.064332 8.647947 7.239065 9.154553 8.168647 6.187612 5.665947 5.079330 6.939034 5.400111 3.928219 8.392898 3.400694 4.283659 2.248787 2.261822 1.093885 4.619026 9.028239 9.384850 10.207848 8.271297 8.536852 8.222290 5.973102 7.500538 6.402196 9.413837 8.101674 8.516349 3.141043 3.167379 2.530762 0.000000 8.007087 7.722100 3.471179 7.637016 3.587529 8.492658 9.381226 7.586700 9.484199 8.986315 7.643105 9.741771 8.995917 6.323710 6.432260 5.491688 6.739006 6.478723 4.217924 8.609725 4.194269 5.407647 2.249844 2.295777 1.093004 5.972007 8.495055 9.581470 10.822589 8.659025 9.472973 9.155966 6.001033 7.386978 5.971363 9.627477 8.091811 8.783132 2.569224 2.626722 3.173159 1.844437 0.000000 7.795344 8.487504 2.747887 3.679308 5.184182 9.146467 7.316462 5.793999 10.651841 7.739247 6.890814 7.513729 6.428970 6.432526 4.564758 4.929349 7.028622 3.306586 4.304158 9.100519 2.859459 2.170279 4.116816 4.637052 5.090298 1.105206 9.364716 8.770259 8.421737 6.351486 7.037670 5.818059 7.029570 6.857061 6.893891 9.764129 9.099462 9.617219 4.704763 5.478441 4.158258 4.953500 6.116608 0.000000 7.120939 8.575668 3.846168 2.414288 5.853741 9.589699 6.919616 5.080912 10.807556 7.239051 6.402104 6.763753 5.465542 6.332322 4.086046 4.895232 7.216947 2.595123 4.720668 8.537766 3.429346 2.149313 5.291126 5.910260 6.002873 1.101207 9.614527 8.314288 7.570720 6.083917 5.867885 4.787923 6.923539 7.063735 7.330138 9.149303 8.751907 8.969979 5.935510 6.879760 5.411373 5.579548 7.008128 1.798545 0.000000 7.450926 8.711063 2.750188 3.666573 5.234448 9.746476 7.843404 5.748978 10.958776 7.948466 6.853189 7.776202 6.498380 6.440152 4.544790 4.933300 7.341659 3.294703 4.323299 8.769863 2.855571 2.168947 4.027062 4.378887 4.483444 1.105433 9.764447 8.964170 8.693768 6.983027 6.876393 6.047285 6.808603 7.406015 7.228855 9.547960 8.846314 9.095313 4.886420 5.396543 3.791037 3.989535 5.536659 1.771667 1.797251 0.000000 5.107303 2.416321 9.418507 9.184416 6.661576 3.245031 5.500306 6.382880 1.016570 4.655718 4.925275 6.120260 7.060246 4.653503 6.913249 6.134409 3.899728 8.388685 6.936460 4.111597 8.418565 9.019496 9.408274 10.837389 9.874906 10.521903 2.092335 3.866786 6.567237 5.945307 7.527578 7.938700 4.490312 4.359332 4.351424 3.953062 3.270578 4.826667 8.762228 11.239419 11.604730 10.105891 9.604760 10.898465 10.918248 11.058034 0.000000 6.570955 3.223976 9.958168 10.065820 7.198949 2.605754 6.094799 7.443211 1.015964 5.645787 6.090514 7.031589 8.083223 5.642467 7.834785 6.983711 4.484004 9.233089 7.613098 5.752149 9.070582 9.746898 9.864974 11.278227 10.490804 11.210026 2.065064 4.920705 7.461026 6.452890 8.707458 8.827545 5.666303 4.678835 4.721641 5.558177 4.901506 6.544339 9.073645 11.548391 12.097221 10.879921 10.198178 11.426869 11.658151 11.816632 1.765677 0.000000 C18H21N3O6 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 0 354.20909999999975 AuxInfo=1/0/N:26,20,24,25,13,17,22,23,14,12,16,15,18,19,21,10,27,11,9,7,8,4,5,6,1,2,3/E:(3,4)/CRV:7.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1,24.1/rA:48OOOO1O1O1NNNCCCCCC3C3CC3C3CC3C3CCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s1s8s10;s7s10;s8s12;s11;s8;s14s15;s2s14;s4s15;s5s16;s1;s3s19;s18s21;s3;s23;s23s24;s22;s2s6s9;s10;s12;s7;s13;s13;s14;s17;s17;s20;s20;s20;s23;s24;s24;s25;s25;s26;s26;s26;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601147 0.1327263 0.1008802 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= 107583 LenC2= 17546 LenP2D= 54051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.40D-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= 299 299 300 300 300 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1311.84413425306 -1311.96942197808 -0.125287725020 -1312.08004002466 -0.110618046582 -1310.22127188459 1.858768140076 -1311.62587311992 -1.404601235331 -1312.14748507586 -0.521611955939 -1312.24395533322 -0.096470257356 -1312.31117240469 -0.067217071478 -1312.36497455364 -0.053802148943 -1312.36886976833 -0.003895214697 -1312.37094551524 -0.002075746908 -1312.37127471843 -0.000329203191 -1312.37132361469 -0.000048896255 -1312.37132763854 -0.000004023848 -1312.37115108677 0.000176551761 -1312.37115667325 -0.000005586473 -1312.37115352251 0.000003150742 -1312.37115673539 -0.000003212889 -1312.37115688503 -0.000000149637 -1312.37115689106 -0.000000006032 -1312.37115689185 -0.000000000789 -1312.37115689198 -0.000000000129 -1312.37115689202 -0.000000000035 -1312.37115689205 -0.000000000037 -1312.37115689 24 1.306413032584e+03 -8.255943750917e+03 3.042620460419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 402653184 MDV= 402452543 LenX= 402452543 LenY= 402354758 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652388 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= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.12D+03 1.97D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 4.71D+02 3.61D+00. 144 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.70D+00 9.85D-02. 144 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.19D-03 3.15D-03. 112 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.34D-07 2.55D-05. 11 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.35D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 4.83D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 702 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.783 33.986 277.164 15.150 -9.184 166.777 478.170 171.651 823.516 38.429 -20.511 305.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11125.800S 2017-07-20T09:40:46.000+02:00 -18.81794 -18.80486 -18.77930 -18.76491 -18.75659 -18.74867 -14.06074 -14.03352 -14.01602 -10.05307 -10.01653 -10.00211 -9.99718 -9.99186 -9.97868 -9.96606 -9.95850 -9.95544 -9.95460 -9.95224 -9.94720 -9.93704 -9.92642 -9.92219 -9.90975 -9.90904 -9.88723 -1.00950 -0.99625 -0.96918 -0.95381 -0.94277 -0.92958 -0.91795 -0.88131 -0.84427 -0.79806 -0.77725 -0.74804 -0.71606 -0.68723 -0.66939 -0.63794 -0.63288 -0.62356 -0.59624 -0.59316 -0.55929 -0.55325 -0.55037 -0.54029 -0.52661 -0.51657 -0.51192 -0.49288 -0.48141 -0.47579 -0.46620 -0.46200 -0.44510 -0.44083 -0.43564 -0.42524 -0.41316 -0.41037 -0.40089 -0.39570 -0.39403 -0.39097 -0.38444 -0.37963 -0.37360 -0.37123 -0.36702 -0.36519 -0.36011 -0.35488 -0.34589 -0.34143 -0.33371 -0.32977 -0.32639 -0.32179 -0.31523 -0.31167 -0.29896 -0.29330 -0.28381 -0.27124 -0.26806 -0.25423 -0.24184 -0.23326 -0.23034 -0.21926 -0.21809 -0.21220 -0.20762 -0.19405 -0.14438 -0.03751 -0.02285 -0.01012 0.02458 0.02832 0.04153 0.04927 0.05046 0.06193 0.06824 0.07554 0.07658 0.08073 0.08805 0.09289 0.09642 0.10103 0.10456 0.10884 0.11076 0.11414 0.11746 0.12438 0.12814 0.13113 0.13969 0.14746 0.14930 0.15637 0.15787 0.16473 0.16669 0.17091 0.17649 0.18394 0.18871 0.19201 0.19314 0.20256 0.20813 0.21055 0.21642 0.22021 0.22209 0.23157 0.23793 0.24103 0.24397 0.25121 0.25482 0.26077 0.26352 0.26660 0.27258 0.27379 0.27544 0.28115 0.29065 0.29231 0.29257 0.30192 0.30607 0.30904 0.31120 0.31800 0.31843 0.32953 0.33544 0.34166 0.34664 0.34917 0.35144 0.35352 0.36226 0.36798 0.37281 0.38068 0.38458 0.38628 0.39267 0.40385 0.40940 0.42039 0.42344 0.43132 0.43745 0.44189 0.45198 0.45379 0.45670 0.46476 0.47474 0.47763 0.48302 0.49106 0.49448 0.50094 0.51013 0.51420 0.52623 0.52799 0.53951 0.55155 0.57100 0.57563 0.58028 0.58331 0.59208 0.60591 0.61309 0.63244 0.64816 0.66408 0.68088 0.69076 0.71086 0.72431 0.74442 0.75727 0.76328 0.77455 0.77511 0.79842 0.80825 0.81686 0.83147 0.85042 0.85183 0.86412 0.87514 0.88601 0.89225 0.89469 0.90561 0.91682 0.92120 0.92393 0.92837 0.93782 0.94877 0.96887 0.97983 0.98338 0.98958 1.00209 1.01953 1.03055 1.03352 1.04994 1.06490 1.07241 1.08711 1.09211 1.10658 1.10841 1.11082 1.12248 1.13125 1.14425 1.16430 1.17452 1.19624 1.19887 1.21664 1.22367 1.23664 1.23731 1.24408 1.26357 1.26986 1.28606 1.29843 1.31117 1.36753 1.37659 1.39003 1.45156 1.46354 1.58529 1.64906 1.66886 1.72437 1.75903 1.80212 1.81079 22.30164 22.35277 22.41604 22.44817 22.51666 22.53734 22.55678 22.57177 22.58417 22.59221 22.60149 22.61180 22.63515 22.64126 22.64508 22.70050 22.74033 22.78708 31.43464 31.46888 31.54659 41.51505 41.52549 41.52659 41.54166 41.56876 41.58002 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 O O O O O O N N N 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 -0.253400 -0.317498 -0.235632 -0.212964 -0.240098 -0.266808 -0.318027 -0.197136 -0.620807 -0.304221 0.291411 -0.223485 -0.407373 -0.226233 0.093614 0.151959 -0.311609 -0.086602 -0.116935 -0.545548 0.114874 0.264571 -0.026156 -0.520630 -0.483785 -0.799075 0.310754 0.269354 0.259841 0.269817 0.251832 0.271224 0.280795 0.232862 0.289774 0.213217 0.235819 0.239341 0.284339 0.239034 0.246480 0.244455 0.251031 0.238028 0.263545 0.233074 0.329898 0.343078 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.253400 -0.317498 -0.235632 -0.212964 -0.240098 -0.266808 -0.048209 -0.197136 0.052170 -0.034867 0.291411 0.036355 0.115683 0.054562 0.093614 0.151959 0.211027 -0.086602 -0.116935 0.142829 0.114874 0.264571 0.258182 -0.035115 0.011701 -0.064428 0.310754 0.00000 1.02963661e+00 -2.87534258e-01 1.37744799e+00 3.02782602e+02 3.39860997e+01 2.77163734e+02 1.51502450e+01 -9.18433265e+00 1.66777319e+02 -5.6517 -0.0008 -0.0006 -0.0004 3.5232 5.6246 18.7089 27.0881 33.3783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6697 27.0740 33.3280 35.1047 43.5123 49.6157 71.5366 85.5039 98.1700 108.0630 119.7433 122.5293 131.8157 150.5247 156.8593 169.1654 182.2660 198.8005 220.0604 227.0633 240.7211 267.7373 282.9481 301.0505 313.2201 320.3267 336.8816 363.2391 397.6578 398.2656 410.3968 436.1042 450.3981 472.7224 487.7178 489.1800 500.3127 505.2038 515.1432 553.3674 570.7223 616.3409 634.8962 668.6660 703.5508 710.8615 724.9054 730.4940 731.5457 752.7760 777.4023 791.8123 797.8749 811.3264 814.8492 840.8204 876.3487 892.3510 911.1837 936.2282 946.8034 952.0897 959.8452 971.8936 988.9916 1003.0994 1011.1281 1034.4340 1038.4582 1040.9757 1052.0656 1056.6566 1057.8102 1072.0850 1080.0075 1085.6322 1108.4271 1116.8966 1119.7727 1120.2261 1128.6528 1150.6076 1156.4561 1175.3005 1188.2821 1198.2662 1204.6469 1212.2372 1220.2919 1236.2919 1247.1925 1286.0171 1292.6983 1297.8498 1311.3606 1321.6806 1334.3527 1339.6829 1371.1407 1377.5831 1393.8256 1429.0282 1435.8345 1456.0646 1458.8925 1462.6789 1467.7846 1469.4971 1474.9972 1480.4629 1484.7084 1511.7207 1542.4017 1549.0563 1590.0409 1596.4647 1693.6651 2958.6784 2987.9064 3012.8770 3015.6806 3031.4064 3045.2582 3063.2934 3094.1670 3100.7478 3104.2132 3107.8924 3110.1476 3111.4099 3167.7735 3189.1609 3192.8214 3205.9762 3223.9360 3322.3680 3559.4801 3716.4112 5.9953 5.2768 3.5334 5.4848 4.9186 4.9787 4.4830 5.9180 2.8712 1.3247 3.2293 3.3012 4.4310 3.7509 2.1483 5.7759 3.7324 1.7979 5.0416 3.2882 4.7294 3.8804 3.4931 4.3131 5.5081 3.9357 3.0822 5.2261 5.0763 5.6607 3.7730 4.4338 3.7400 8.6792 1.2366 4.6691 4.1207 1.0860 5.2244 5.1880 6.1510 3.6465 5.3670 4.6116 10.8290 4.5324 4.0095 3.7791 3.7954 1.9574 3.5893 3.2706 6.0394 2.5055 1.5101 4.9908 3.5143 3.4510 2.5166 2.9649 1.5073 3.7862 3.0543 2.8986 5.6443 3.7856 3.5271 2.2625 1.2093 1.4570 1.2383 2.5257 2.4343 1.9871 1.7656 1.4243 2.1001 1.6881 1.4175 1.8327 1.5456 1.6942 1.3486 1.7635 2.4108 1.3730 1.8958 1.4706 1.6409 1.5388 4.0673 1.9056 2.1143 1.6452 1.4554 2.5413 1.9927 2.1035 1.8159 6.2227 1.2638 1.0890 1.1262 1.5113 1.8388 1.0590 1.2966 1.0512 1.4007 1.0816 1.0523 10.2118 10.6014 8.6599 1.2112 9.5886 7.5939 1.0320 1.0370 1.0821 1.0634 1.0582 1.1030 1.0969 1.1010 1.1084 1.0513 1.1004 1.0993 1.0617 1.0916 1.0948 1.0941 1.1176 1.1132 1.0757 1.0445 1.1058 0.0012 0.0023 0.0023 0.0040 0.0055 0.0072 0.0135 0.0255 0.0163 0.0091 0.0273 0.0292 0.0454 0.0501 0.0311 0.0974 0.0731 0.0419 0.1438 0.0999 0.1615 0.1639 0.1648 0.2303 0.3184 0.2379 0.2061 0.4063 0.4729 0.5290 0.3744 0.4968 0.4470 1.1427 0.1733 0.6583 0.6077 0.1633 0.8169 0.9360 1.1805 0.8161 1.2746 1.2148 3.1581 1.3494 1.2414 1.1881 1.1967 0.6535 1.2781 1.2081 2.2652 0.9717 0.5908 2.0788 1.5902 1.6191 1.2310 1.5312 0.7961 2.0221 1.6579 1.6131 3.2527 2.2442 2.1246 1.4264 0.7683 0.9303 0.8075 1.6615 1.6049 1.3456 1.2133 0.9890 1.5202 1.2407 1.0472 1.3551 1.1600 1.3215 1.0627 1.4352 2.0056 1.1615 1.6209 1.2733 1.4396 1.3857 3.7275 1.8568 2.0817 1.6328 1.4746 2.6155 2.0904 2.2243 2.0114 6.9576 1.4466 1.3103 1.3680 1.8878 2.3059 1.3348 1.6458 1.3374 1.7954 1.3967 1.3667 13.7498 14.8596 12.2433 1.8042 14.3987 12.8342 5.3228 5.4548 5.7875 5.6980 5.7296 6.0269 6.0644 6.2106 6.2786 5.9687 6.2624 6.2649 6.0556 6.4537 6.5606 6.5713 6.7681 6.8169 6.9959 7.7972 8.9983 1.2968 0.8226 1.8554 2.2556 3.6237 0.4858 0.6137 2.6499 1.8826 0.3158 2.0812 2.2019 0.3852 3.7512 8.2190 10.4274 0.5868 3.9750 1.6792 4.6172 4.5256 1.6121 1.1608 2.1449 2.7355 1.2518 6.9269 14.6907 6.1587 16.9496 6.4023 4.3924 6.1796 1.4014 248.1238 9.6073 6.1760 32.9965 7.5657 6.9118 15.2181 3.2238 5.7847 14.4783 24.5340 26.5149 29.7213 25.7010 3.3175 8.8658 18.1244 15.2346 1.3742 13.4746 14.4259 43.9235 15.8081 31.8804 1.5850 14.4742 3.1505 11.7057 0.5123 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