Gaussian 09 GINC-KIMIK2026 CBGUSER 000280552 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,5,6,7,8,9,10,11,12,13,14,21,22,18,19,23,20,16,15,17,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:54O1OO1OCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s15;s2s3s14;s16;s16;;s18s20;s19s20;s4s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25797.inp" -scrdir="/scratch/" chk=000280552.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280552 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 20 20 20 21 22 23 23 24 24 24 15 17 24 17 23 54 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 17 43 44 16 18 19 21 45 22 46 21 22 23 47 48 49 50 51 52 53 1.2134 1.3812 1.4514 1.2071 1.4335 0.9805 1.5347 1.5345 1.107 1.1072 1.5346 1.1072 1.1074 1.5348 1.1075 1.1075 1.5343 1.107 1.1077 1.5328 1.1071 1.1071 1.5339 1.1082 1.1073 1.5334 1.1087 1.1096 1.5333 1.108 1.1107 1.5132 1.1098 1.1093 1.5032 1.1122 1.1116 1.4994 1.4017 1.4048 1.3957 1.09 1.3957 1.095 1.402 1.4017 1.5076 1.0923 1.0888 1.1062 1.1116 1.0946 1.0939 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 23 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 17 17 43 1 1 13 15 15 18 2 2 3 16 16 21 16 16 22 21 21 22 18 18 20 19 19 20 4 4 4 20 20 49 2 2 2 51 51 52 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 54 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 13 16 16 18 19 19 3 14 14 21 45 45 22 46 46 22 23 23 20 47 47 20 48 48 20 49 50 49 50 50 51 52 53 52 53 53 117.0675 110.1868 111.3649 109.8854 109.837 109.8901 109.8911 105.8235 111.4093 109.8876 109.8465 109.9236 109.8643 105.7551 111.4414 109.9043 109.8953 109.8761 109.8721 105.6924 111.3306 109.8543 109.8159 110.0059 109.8398 105.8483 111.1516 109.7908 109.7896 110.0398 110.0615 105.8725 111.2675 109.8404 109.9948 109.8913 110.0505 105.6452 111.572 110.4619 110.5209 109.5937 109.5039 104.9793 112.0703 109.9985 110.0503 109.0206 109.6023 105.9065 111.7196 109.8983 110.0491 109.3506 109.799 105.8534 110.9416 110.7858 110.245 110.5548 108.3372 105.8251 122.3453 120.5161 117.1344 122.8676 117.6693 119.4592 121.6737 108.2958 130.0273 120.1554 120.6543 119.188 120.5086 119.0683 120.4226 119.9153 120.0567 120.0195 120.187 120.5527 119.2589 119.7686 119.7256 120.5051 112.0629 108.8909 102.6297 112.5693 111.0228 109.1783 102.91 108.6864 110.3452 111.945 111.9626 110.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 24 24 17 17 17 54 54 54 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 41 41 42 42 12 12 43 43 44 44 1 1 13 13 15 15 19 19 15 15 18 18 16 16 45 45 16 16 46 46 22 22 23 23 21 21 23 23 21 21 21 22 22 22 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 17 17 24 24 24 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 3 14 51 52 53 20 49 50 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 17 43 44 17 43 44 17 43 44 1 16 1 16 1 16 2 3 2 3 2 3 18 19 18 19 21 45 21 45 22 46 22 46 20 47 20 47 20 48 20 48 18 47 18 47 19 48 19 48 4 49 50 4 49 50 0.9167 -178.487 -165.6082 75.5582 -45.9896 61.5822 -63.6153 -179.2415 -179.8094 -57.7315 58.2161 -57.8053 64.2727 -179.7798 58.2183 -179.7037 -63.7562 -179.733 58.2162 -57.6934 58.2656 -63.7853 -179.6948 -57.7921 -179.843 64.2475 -179.6868 58.2068 -57.8167 58.2561 -63.8504 -179.8739 -57.7226 -179.829 64.1475 -179.7489 -57.7627 58.2383 -57.6818 64.3044 -179.6946 58.198 -179.8158 -63.8148 -179.5401 58.5501 -57.3229 -57.5214 -179.4312 64.6958 58.6037 -63.3061 -179.179 -179.5746 -57.4061 58.3302 58.5841 -179.2474 -63.5111 -57.7199 64.4486 -179.8151 -179.6224 58.9241 -57.3903 -57.7422 -179.1956 64.4899 58.1926 -63.2608 -179.5753 -178.0855 -56.5182 59.6723 59.2476 -179.1851 -62.9946 -55.4063 66.161 -177.6485 72.9527 -50.2342 -167.035 -165.0337 71.7795 -45.0213 -49.5344 -172.7212 70.478 6.0974 -173.1603 -115.7858 64.9565 128.4829 -50.7747 -126.5224 54.1403 -3.2027 177.4601 112.335 -67.0023 163.1621 -16.1148 -17.5659 163.1572 -179.7378 -0.293 -0.4733 178.9715 -179.8648 0.377 0.8327 -178.9254 -0.2193 179.3499 -179.6721 -0.1029 -0.4944 179.7962 179.2605 -0.4489 0.5611 -179.0137 179.498 -0.0768 -0.2041 179.503 -179.1414 0.5657 27.1875 150.3338 -86.9241 -153.8767 -30.7304 92.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 324 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 54 54 54 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= 104790 LenC2= 13235 LenP2D= 40487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.85D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00160 0.00181 0.00306 0.00308 0.00310 0.00312 0.00316 0.00331 0.00341 0.00347 0.00383 0.00566 0.00740 0.01237 0.01494 0.01682 0.01978 0.02035 0.02071 0.02089 0.02102 0.02115 0.02120 0.02160 0.03144 0.03411 0.03414 0.03425 0.03435 0.03458 0.03470 0.03520 0.03615 0.03942 0.04093 0.04366 0.04770 0.04774 0.04776 0.04778 0.04790 0.04793 0.04820 0.04847 0.05235 0.05369 0.05920 0.07315 0.08325 0.08328 0.08369 0.08413 0.08415 0.08426 0.08431 0.08436 0.09516 0.09669 0.10140 0.10550 0.11977 0.12193 0.12211 0.12238 0.12268 0.12278 0.12282 0.12304 0.12343 0.12972 0.13244 0.14219 0.15454 0.15828 0.15999 0.16006 0.16025 0.16050 0.16224 0.16359 0.21076 0.21783 0.21892 0.21910 0.21914 0.21920 0.21940 0.21968 0.22010 0.22245 0.22503 0.22986 0.23134 0.23630 0.24179 0.24751 0.24973 0.25135 0.25432 0.27587 0.28329 0.28967 0.28992 0.29005 0.29019 0.29034 0.29097 0.29137 0.29317 0.30537 0.31235 0.31730 0.31987 0.32214 0.32369 0.32450 0.32474 0.32518 0.32622 0.32659 0.32718 0.32793 0.32831 0.32853 0.32871 0.32873 0.32880 0.32896 0.32902 0.32905 0.32909 0.32915 0.32918 0.33002 0.33018 0.33146 0.34238 0.34253 0.34306 0.34462 0.34565 0.34960 0.35041 0.37358 0.40992 0.41587 0.41874 0.45206 0.45469 0.45568 0.46910 0.47588 0.51392 0.84187 0.99863 RFO step: Lambda=-1.63008764D-08. 1 2 0.00085156 0.00000043 0.00000038 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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2.68019 2.68197 2.87832 2.06964 2.07334 2.09904 2.08786 2.07677 2.08464 2.08443 2.01841 1.89929 1.97751 1.90666 1.90642 1.90714 1.90768 1.85440 1.97793 1.90658 1.90728 1.90746 1.90611 1.85441 1.97844 1.90732 1.90778 1.90609 1.90638 1.85368 1.97627 1.90692 1.90692 1.90902 1.90495 1.85590 1.97079 1.90457 1.90463 1.91191 1.91370 1.85459 1.96835 1.90582 1.90696 1.90530 1.91018 1.86434 1.96297 1.91981 1.91987 1.90670 1.90634 1.84433 1.98032 1.90920 1.90615 1.89357 1.90199 1.86938 1.98444 1.92191 1.92225 1.89219 1.89708 1.84008 1.97303 1.94918 1.92444 1.89456 1.86420 1.85259 2.11126 2.09867 2.07324 2.14321 2.06844 2.07154 2.13931 1.92869 2.21496 2.10553 2.09875 2.07890 2.10526 2.05857 2.11933 2.07587 2.10229 2.10500 2.10308 2.10626 2.07383 2.10504 2.09008 2.08806 1.97939 1.94119 1.80805 1.91970 1.93140 1.87905 1.82906 1.92601 1.92474 1.94039 1.93992 1.90313 0.01882 -3.10141 3.13349 1.04314 -1.06055 1.02502 -1.14956 3.11973 -3.13924 -1.00803 1.01398 -1.00869 1.12252 -3.13866 1.01288 -3.13910 -1.11709 -3.14109 1.01177 -1.01006 1.01182 -1.11851 -3.14034 -1.01071 -3.14104 1.12031 3.13753 1.00523 -1.01856 1.00682 -1.12549 3.13391 -1.01503 3.13585 1.11206 -3.12940 -0.99880 1.02085 -0.99839 1.13221 -3.13133 1.02197 -3.13061 -1.11096 3.13784 1.01643 -1.01688 -1.01420 -3.13562 1.11426 1.00965 -1.11176 3.13811 -3.13262 -1.00311 1.02147 1.02408 -3.12959 -1.10501 -1.00478 1.12473 -3.13388 3.11813 1.00124 -1.03957 -1.04334 3.12296 1.08214 0.99149 -1.12540 3.11697 -3.11445 -0.98719 1.03485 1.03181 -3.12411 -1.10207 -0.97770 1.14956 -3.11158 1.20421 -0.93842 -2.99370 -2.95335 1.18720 -0.86807 -0.92359 -3.06623 1.16169 0.01378 -3.13228 -2.12989 1.00724 2.16149 -0.98456 -2.77838 0.38572 -0.60566 2.55844 1.38518 -1.73391 -3.12607 0.01233 0.01995 -3.12484 3.14080 -0.00247 0.00241 -3.14086 -3.13818 -0.00396 0.00035 3.13458 0.00188 3.13874 -3.13805 -0.00119 -0.00742 3.13348 -3.14139 -0.00049 -0.00880 3.13743 3.12434 -0.01261 0.01157 -3.12933 -3.12156 0.02072 0.56520 2.75136 -1.45784 -2.58498 -0.39882 1.67516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000005 0.004979 0.000852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.154977e-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 R53 R54 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 18 18 19 19 20 20 20 21 22 23 23 24 24 24 15 17 24 17 23 54 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 17 43 44 16 18 19 21 45 22 46 21 22 23 47 48 49 50 51 52 53 1.2669 1.4009 1.4834 1.2522 1.4699 0.9911 1.5453 1.5452 1.1104 1.1103 1.5453 1.1103 1.1099 1.5454 1.11 1.1099 1.5449 1.1106 1.1099 1.5445 1.1107 1.1107 1.5453 1.108 1.1105 1.5397 1.1068 1.1067 1.5434 1.1081 1.1069 1.5319 1.1107 1.1104 1.5216 1.1052 1.1091 1.5058 1.4213 1.4212 1.4095 1.0949 1.407 1.0951 1.4183 1.4192 1.5232 1.0952 1.0972 1.1108 1.1049 1.099 1.1031 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 17 23 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 17 17 43 1 1 13 15 15 18 2 2 3 16 16 21 16 16 22 21 21 22 18 18 20 19 19 20 4 4 4 20 20 49 2 2 2 51 51 52 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 54 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 17 43 44 43 44 44 13 16 16 18 19 19 3 14 14 21 45 45 22 46 46 22 23 23 20 47 47 20 48 48 20 49 50 49 50 50 51 52 53 52 53 53 115.6428 108.8224 113.3007 109.2438 109.2314 109.271 109.3026 106.2488 113.3299 109.2379 109.2792 109.2881 109.2116 106.2499 113.3586 109.28 109.3075 109.2105 109.2275 106.2079 113.2291 109.2589 109.2599 109.3781 109.1472 106.3352 112.9181 109.124 109.1282 109.5434 109.6475 106.2596 112.7807 109.1952 109.2594 109.1651 109.4439 106.8194 112.4704 109.9957 110.0014 109.2463 109.225 105.6714 113.4597 109.3896 109.2139 108.4979 108.9754 107.1083 113.7006 110.1177 110.1374 108.4118 108.6965 105.4281 113.0464 111.6814 110.2668 108.5506 106.809 106.1408 120.9677 120.2461 118.7857 122.7979 118.5121 118.6898 122.5749 110.5099 126.9022 120.6385 120.25 119.1115 120.6231 117.9479 121.4276 118.938 120.4539 120.6063 120.4979 120.679 118.8225 120.6099 119.7529 119.6372 113.4136 111.2226 103.5958 109.9899 110.6584 107.6596 104.7909 110.3503 110.2732 111.1854 111.1518 109.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 24 24 17 17 17 54 54 54 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 41 41 42 42 12 12 43 43 44 44 1 1 13 13 15 15 19 19 15 15 18 18 16 16 45 45 16 16 46 46 22 22 23 23 21 21 23 23 21 21 21 22 22 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 17 17 24 24 24 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 3 14 51 52 53 20 49 50 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 17 43 44 17 43 44 17 43 44 1 16 1 16 1 16 2 3 2 3 2 3 18 19 18 19 21 45 21 45 22 46 22 46 20 47 20 47 20 48 20 48 18 47 18 47 19 48 19 48 4 49 50 4 49 1.0818 -177.6906 179.4238 59.6491 -60.881 58.7353 -65.8605 178.7524 -179.8677 -57.7598 58.0927 -57.7973 64.3106 -179.837 58.0304 -179.8617 -64.0093 -179.9884 57.9532 -57.8881 57.9564 -64.1019 -179.9433 -57.9261 -179.9845 64.1741 179.7503 57.5803 -58.3752 57.6704 -64.4997 179.5448 -58.1723 179.6576 63.7022 -179.3092 -57.2358 58.4811 -57.2122 64.8613 -179.4218 58.5459 -179.3806 -63.6637 179.7869 58.2374 -58.2624 -58.1095 -179.6591 63.8411 57.8495 -63.7001 179.8001 -179.4939 -57.4816 58.517 58.6686 -179.3192 -63.3205 -57.576 64.4362 -179.5651 178.6496 57.3581 -59.5733 -59.7838 178.9247 61.9933 56.8031 -64.4885 178.5802 -178.4296 -56.5492 59.3048 59.1343 -178.9853 -63.1313 -56.0014 65.8791 -178.267 69.0122 -53.7531 -171.5094 -169.1976 68.0371 -49.7192 -52.8978 -175.6631 66.5806 0.799 -179.4566 -122.0228 57.7216 123.8569 -56.3987 -159.2068 22.0869 -34.717 146.5766 79.3432 -99.3632 -179.119 0.7013 1.1348 -179.045 179.9561 -0.1428 0.1362 -179.9628 -179.8042 -0.2288 0.0236 179.5989 0.1067 179.8332 -179.7955 -0.069 -0.4278 179.5333 -179.9882 -0.027 -0.5023 179.7662 179.0113 -0.7203 0.6627 -179.2985 -178.8501 1.1886 32.3379 157.5974 -83.5768 -148.1567 -22.8972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,5,6,7,8,9,10,11,12,13,14,21,22,18,19,23,20,16,15,17,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:54O1OO1OCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s15;s2s3s14;s16;s16;;s18s20;s19s20;s4s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8064868 0.0339904 0.0334204 -9.98268 -9.95499 -9.94245 -9.92405 -9.91738 -9.91562 -9.91365 -9.91215 -9.91172 -9.90522 -9.90023 -9.89381 -9.88553 -9.88551 -9.88471 -9.88283 -9.88150 -9.88140 -9.88128 -1.02439 -0.97820 -0.94858 -0.94211 -0.79883 -0.74086 -0.73363 -0.72102 -0.70996 -0.69156 -0.68606 -0.66284 -0.64234 -0.62801 -0.59686 -0.56508 -0.56333 -0.54435 -0.52544 -0.51441 -0.51274 -0.49579 -0.49392 -0.47271 -0.45445 -0.44642 -0.43402 -0.43342 -0.43100 -0.41978 -0.41131 -0.40774 -0.40512 -0.39940 -0.39634 -0.39221 -0.38510 -0.38051 -0.37754 -0.36792 -0.36341 -0.36002 -0.34775 -0.34386 -0.33842 -0.33225 -0.32700 -0.32000 -0.31695 -0.31051 -0.30478 -0.29694 -0.29424 -0.29336 -0.28756 -0.28349 -0.28037 -0.27972 -0.27342 -0.27203 -0.25458 -0.24960 -0.24158 -0.24123 -0.22761 -0.22414 -0.20145 -0.08631 -0.04795 -0.03068 -0.00723 0.04236 0.05804 0.07893 0.08204 0.08685 0.09014 0.09427 0.09687 0.10126 0.10736 0.11003 0.11200 0.12553 0.12694 0.13067 0.13353 0.13986 0.14428 0.14521 0.15350 0.15571 0.16163 0.16316 0.16400 0.16507 0.17040 0.17518 0.17712 0.17956 0.18281 0.18802 0.19112 0.19322 0.19589 0.19957 0.20053 0.20409 0.21449 0.21931 0.22043 0.22433 0.22742 0.23142 0.23620 0.24083 0.24207 0.24818 0.25213 0.25354 0.25917 0.26219 0.26382 0.27115 0.27807 0.28157 0.28683 0.29549 0.30142 0.30714 0.30804 0.30950 0.31487 0.32111 0.32717 0.33065 0.33696 0.33882 0.34168 0.34262 0.35008 0.35830 0.36453 0.37017 0.37889 0.38258 0.38328 0.38628 0.39057 0.40142 0.40869 0.41159 0.41577 0.42390 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-0.00004 -0.00055 0.00897 0.00005 -0.00747 0.00034 0.00274 -0.00937 0.00810 0.00429 -0.00444 0.00794 -0.02491 -0.03107 -0.02000 -0.02908 -0.01815 0.03310 0.01199 0.00302 0.00028 0.02255 -0.01962 0.09844 -0.00113 0.04520 -0.02750 -0.00705 -0.02455 0.00175 -0.00590 -0.01563 -0.06210 -0.00387 -0.03896 -0.03320 0.00613 -0.00436 0.01461 0.00461 0.01017 0.01170 -0.00151 0.01985 0.00410 -0.02242 0.01274 0.00238 0.01532 -0.02797 0.00920 -0.00118 -0.00924 -0.00231 -0.00024 0.00151 -0.05013 -0.10150 0.00606 -0.00160 0.00063 0.00854 -0.00518 -0.03703 0.00009 0.02287 -0.00108 0.04834 0.04223 0.00012 0.13299 1.07168 0.00028 -0.14759 0.11419 -0.06690 0.12891 -0.39585 0.21629 0.00728 -0.02822 -0.06133 -0.07706 -0.33141 -0.91013 0.20275 -0.03169 0.20118 0.10558 -0.05251 0.00286 0.09525 -0.19513 -0.20600 0.17061 0.25433 0.05373 -0.03019 0.03240 0.06930 0.03409 0.00115 0.07692 -0.05778 0.02260 -0.08974 -0.00871 -0.04464 0.06411 -0.04133 0.02459 -0.01055 -0.12021 0.07233 0.05773 0.06082 0.03145 -0.13771 0.09855 -0.30392 -0.17572 -0.23339 -0.05890 -0.14626 -0.24834 0.04447 0.12816 0.02431 -0.07609 0.11981 -0.08566 -0.07142 -0.17110 -0.00008 -0.30479 0.10763 -0.10914 -0.09745 0.06580 -0.08487 -0.06573 -0.13243 0.11239 0.08753 0.18661 -0.04950 0.11427 -0.32588 -0.10405 -0.07987 0.07614 0.08027 -0.09663 -0.00007 0.02959 -0.16133 0.09959 0.03372 -0.14565 0.11171 0.12513 0.08443 -0.13903 0.00867 -0.17592 -0.12797 0.06741 -0.07165 -0.02875 0.04709 -0.06048 -0.01339 0.00752 0.03061 -0.04433 -0.00268 -0.02708 -0.02873 0.04871 0.02981 -0.03782 0.04955 0.02329 0.07530 0.03086 -0.00816 0.06283 0.05599 0.09133 0.12898 0.14760 -0.07822 0.00605 0.14260 -0.86162 1.61772 0.28561 -0.02785 -0.23781 0.02937 -0.35357 0.55604 -0.10812 -0.23986 -0.08804 -0.08842 -0.19560 -0.00171 -0.00615 -0.05111 -0.44670 0.31947 -0.27664 0.31150 0.00384 0.00551 0.08765 -0.09936 0.16055 -0.06014 -0.19177 0.36536 -0.16732 -0.45436 -0.13526 0.02221 -0.05747 0.07879 0.02357 0.02055 -0.02719 -0.03194 0.18042 -0.01817 0.04020 0.14889 -0.00389 0.04220 -0.20380 0.12944 -0.02794 0.19513 -0.10345 0.16817 0.03598 0.07697 0.05078 -0.03369 -0.29253 0.00066 0.02884 0.00139 -0.01076 -0.00129 -0.01704 0.00133 0.00207 -0.00923 -0.00762 0.00834 0.00721 -0.01488 0.02852 -0.01023 0.00321 0.00172 0.00041 -0.00146 -0.00194 -0.00114 -0.00949 0.00173 -0.02739 0.00008 0.00093 -0.00013 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 0.2721 0.2978 0.4220 0.5838 -142.9924 -145.9039 -149.0440 1.2804 21.3564 -8.5464 2.9877 0.0762 -3.0639 1.2804 21.3564 -8.5464 11.1531 -41.0351 24.9736 -64.0441 -248.3133 -38.5194 74.5460 -3.4298 18.1957 24.4348 -37088.8285 -1286.3792 -635.3726 -870.8889 1023.8333 -76.9202 -71.7478 369.4144 -26.3153 -6271.4146 -6561.8079 -324.9059 -537.1198 -0.0682 76.0342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,5,6,7,8,9,10,11,12,13,14,21,22,18,19,23,20,16,15,17,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:54O1OO1OCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s15;s2s3s14;s16;s16;;s18s20;s19s20;s4s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8968622 0.0320829 0.0315494 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= 261 262 263 267 267 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 104790 LenC2= 12997 LenP2D= 39761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.38D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 257 261 261 261 261 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.03678253934 -1079.08729492980 -0.050512390461 -1079.44407133500 -0.356776405198 -1079.14964616428 0.294425170722 -1079.57037965053 -0.420733486254 -1079.59653913260 -0.026159482067 -1079.59781805002 -0.001278917425 -1079.59805558963 -0.000237539608 -1079.59806704439 -0.000011454757 -1079.59797174997 0.000095294419 -1079.59797353641 -0.000001786438 -1079.59797328623 0.000000250175 -1079.59797462326 -0.000001337029 -1079.59797473441 -0.000000111149 -1079.59797474191 -0.000000007500 -1079.59797474204 -0.000000000130 -1079.59797474203 0.000000000012 -1079.59797474204 -0.000000000016 -1079.59797474 18 1.075228509907e+03 -6.069871878504e+03 2.138797028152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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. 1.07044789e-01 1.17149552e-01 1.66037824e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015194266 -0.068453583 -0.030121560 0.000386080 -0.005933851 -0.019186593 0.003262541 0.019349526 0.066936962 0.007417083 0.023453004 0.007098791 -0.000882636 -0.006256688 -0.001767074 0.000785583 0.005735424 0.001897442 0.001082680 0.005559449 0.001720853 -0.001361543 -0.005699070 -0.000859396 0.000567460 -0.005589558 -0.001357231 -0.000905553 0.003464744 0.002030967 0.001906863 0.000491675 -0.001891415 0.000305709 0.007134158 0.000416323 -0.008520053 0.001579536 0.000963112 -0.005142427 0.011448131 -0.009501948 0.019004443 0.061148289 0.027492949 -0.007588457 -0.005774192 -0.003219926 -0.004610720 -0.011367016 -0.058689137 -0.004428793 0.007914942 0.001664998 0.002295465 -0.012017713 -0.002484860 0.011490471 -0.002561707 0.000153172 0.000557190 0.010569118 0.001568312 -0.000929087 -0.005970071 -0.000716644 0.007957556 -0.000528494 -0.007293873 0.000232418 -0.006379789 -0.001734184 0.000018165 0.000655893 -0.002006104 -0.000080873 -0.000551459 0.001880178 0.000079436 0.000625566 -0.001891765 0.000001678 -0.000292026 0.001809987 0.000206895 0.000768141 -0.001616233 0.000082598 -0.000251788 0.001821108 -0.000119377 0.000647438 -0.002044918 -0.000186509 -0.000637470 0.001433810 -0.000106703 0.000968447 -0.002047223 -0.000359022 -0.000169878 0.002188586 0.000535553 0.000006708 0.001495917 -0.000096486 0.000758149 -0.001780518 0.000036705 0.001377850 0.000470470 -0.000078848 0.001638410 0.001420177 0.001080692 -0.000911552 -0.001029022 -0.000516671 -0.001612391 -0.001275665 0.000223163 0.000158751 -0.000131935 0.001416185 0.000217417 -0.000611755 0.000581988 0.000113695 0.007019254 0.001409145 -0.000887521 0.002854945 -0.002582728 0.002098813 0.000002911 -0.001919985 0.000402161 -0.000154796 0.001248309 0.001261148 0.000286649 0.004282724 -0.003167679 0.000949524 -0.000509127 -0.007164906 -0.004495510 -0.001320313 -0.005811154 0.001894778 -0.002429622 -0.006004196 0.002847646 -0.005560200 -0.002547474 0.005002233 0.001068772 -0.002152066 0.005361514 -0.004093549 -0.000853292 0.007225717 0.068453583 0.011672968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.61521060350 -1079.61521955716 -0.000008953662 -1079.61521944750 0.000000109657 -1079.61521959690 -0.000000149396 -1079.61521960950 -0.000000012605 -1079.61521961278 -0.000000003283 -1079.61521961304 -0.000000000258 -1079.61521961304 0.000000000001 -1079.61521961 8 1.074116528978e+03 -6.010043155990e+03 2.109633096218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292258 IEndB= 292258 NGot= 939524096 MDV= 939338779 LenX= 939338779 LenY= 939248338 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 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 -18.804794 -18.770610 -18.758516 -18.752141 -10.025303 -9.987930 -9.959287 -9.948883 -9.931845 -9.924633 -9.923726 -9.920225 -9.917924 -9.917538 -9.911390 -9.905386 -9.893355 -9.887439 -9.887238 -9.884067 -9.883470 -9.883144 -9.883097 -9.882371 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0.191227 0.193288 0.194630 0.197658 0.200524 0.210425 0.211271 0.213503 0.219383 0.225100 0.229160 0.230090 0.238069 0.240086 0.241756 0.248403 0.251582 0.254490 0.257193 0.262843 0.266742 0.275991 0.277753 0.281692 0.284719 0.293996 0.300945 0.308093 0.310412 0.312912 0.316200 0.321606 0.323792 0.327821 0.333967 0.335650 0.338224 0.347496 0.353904 0.365039 0.367558 0.373584 0.378143 0.378814 0.384254 0.387077 0.394122 0.394732 0.402410 0.409149 0.411227 0.420835 0.422879 0.429334 0.432990 0.442408 0.446096 0.459184 0.466153 0.469707 0.477792 0.488801 0.493362 0.497417 0.501867 0.507122 0.514518 0.519025 0.528979 0.535033 0.544601 0.546201 0.559745 0.570983 0.601409 0.609885 0.618965 0.627531 0.647572 0.657266 0.666699 0.687511 0.690316 0.721422 0.737145 0.742659 0.758714 0.768396 0.802021 0.807220 0.821875 0.835608 0.836650 0.846855 0.851480 0.862579 0.881192 0.882543 0.908266 0.917332 0.920183 0.930251 0.944037 0.954102 0.962548 0.967487 0.979418 0.986028 0.992112 1.001884 1.004117 1.016258 1.030027 1.035672 1.036623 1.038607 1.048813 1.054058 1.073948 1.078291 1.097185 1.099430 1.104387 1.128572 1.135484 1.142105 1.149668 1.158794 1.170330 1.175383 1.179206 1.188236 1.206549 1.214730 1.249816 1.252994 1.296779 1.320908 1.325308 1.348600 1.385249 1.425667 1.448807 1.499472 1.568112 1.602420 1.659469 1.667556 1.723908 22.314248 22.395511 22.496552 22.504983 22.512985 22.546796 22.558511 22.564232 22.583879 22.607632 22.619678 22.639491 22.661913 22.676471 22.684476 22.693030 22.695513 22.697808 22.720368 22.776809 41.464168 41.504087 41.544778 41.549000 29.116080 29.119086 29.117064 29.117093 15.957700 15.955822 15.958813 15.958577 15.955189 15.953294 15.954347 15.954538 15.954189 15.954271 15.955985 15.955510 15.958184 15.957920 15.957804 15.958039 15.958159 15.958091 15.958018 15.957932 2.490770 2.617182 2.537689 2.825034 1.524313 1.356624 1.426745 1.550978 1.441484 1.600681 1.481370 1.534274 1.559680 1.556451 1.529332 1.590266 1.458600 1.549164 1.430350 1.230998 1.212503 1.375850 1.676614 1.572596 1.253848 1.382497 0.864748 1.220763 1.416331 0.919822 1.745904 1.486064 1.246908 1.134558 1.152980 1.309526 1.196071 1.321728 1.473548 1.467733 1.226521 1.403187 1.318606 1.168892 1.626836 1.443634 1.191586 1.315152 1.479948 1.459910 1.912457 1.519913 1.439762 1.232841 2.034551 1.232729 1.104142 1.176314 1.061356 1.012969 1.861430 2.011462 1.656376 1.235638 1.864271 2.410192 2.333303 1.744856 1.373749 2.249382 1.749460 1.509347 1.971717 1.172087 1.018967 1.144194 1.665364 1.007685 1.112112 1.119132 1.533276 1.112351 1.127196 1.445812 1.084212 1.163744 1.292270 1.234377 1.309524 1.587178 1.311783 1.277600 1.332559 1.264149 1.245686 1.418390 1.076102 1.155633 1.221852 1.236869 1.244203 1.431685 1.360862 1.120033 1.229074 1.267681 1.095361 1.261526 1.450895 1.726306 1.346981 1.425011 1.353120 1.538695 1.637643 1.561756 1.476926 1.606815 1.521087 1.499472 1.410760 1.339670 1.468151 1.578574 1.589016 1.219529 1.303587 1.698065 1.643299 1.145887 1.562041 1.126404 1.326459 1.979021 1.751442 1.497051 1.882458 1.557735 1.489445 1.712118 1.760039 1.425687 1.976984 1.565425 1.853551 1.797451 1.628468 1.584616 1.879766 1.951963 1.933815 1.801343 2.099786 1.973736 1.864783 1.671462 1.764904 1.796272 2.049508 2.228494 2.336179 1.909606 1.914446 2.368701 1.732856 2.074139 1.981765 2.213272 2.616074 2.708817 2.393254 2.730759 2.160230 1.383921 2.257617 1.189720 2.124728 2.223705 2.974423 2.705486 2.508126 2.511186 2.268610 2.346925 2.216514 2.432266 2.250133 2.366811 2.414879 2.440147 2.365355 2.613470 2.631071 2.458066 3.152085 2.811575 3.008528 2.844717 2.426625 2.733627 2.911539 2.881092 2.829435 2.837325 2.951830 2.996811 3.064096 3.106859 3.017700 2.399111 3.053472 2.924834 3.067347 2.787964 2.977291 2.912071 2.733614 2.637370 2.983216 2.583753 2.813636 2.770907 2.705835 2.675665 2.606007 2.678076 2.599519 2.644271 2.664302 2.998715 2.600800 2.626699 2.594443 2.554358 2.593180 2.719668 2.669723 2.757866 2.694715 2.766634 2.785113 2.844806 2.760483 2.807289 2.844875 2.901673 2.866063 2.886996 4.689394 5.048652 5.147194 5.347711 57.411426 57.405026 57.416445 57.392483 57.414935 57.408920 57.412399 57.407855 57.414107 57.408166 57.396485 57.402525 57.391818 57.385892 57.382313 57.374539 57.375361 57.375013 57.398379 57.381224 105.852604 105.849635 105.844678 105.841056 1.074116528978D+03 PT8841.800S 2018-03-24T18:22:23.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13244 0.85922 0.97298 0.84617 1.34435 1.08261 0.97881 0.42718 0.22089 0.31465 1.13238 0.85929 0.95311 0.86964 1.22673 1.01468 1.19424 0.44557 0.16689 0.39777 1.13244 0.85923 0.97403 0.82767 1.05010 1.27688 1.08764 0.37716 0.43469 0.19225 1.13230 0.85954 0.94506 0.89132 1.29239 1.11703 1.04999 0.49221 0.38922 0.26199 1.17429 0.81420 0.72370 0.61260 0.86793 0.88198 0.91179 0.05325 0.14653 0.20960 1.17429 0.81420 0.72372 0.61336 0.86710 0.88203 0.91258 0.05376 0.14416 0.21144 1.17429 0.81419 0.72372 0.61384 0.86548 0.88292 0.91345 0.04974 0.14297 0.21260 1.17429 0.81420 0.72363 0.61515 0.86620 0.88253 0.91384 0.04486 0.14372 0.20219 1.17428 0.81419 0.72301 0.61464 0.86977 0.88235 0.91079 0.05320 0.14284 0.19518 1.17428 0.81421 0.72436 0.61260 0.86689 0.88269 0.91434 0.04500 0.14023 0.20334 1.17427 0.81420 0.72139 0.62650 0.84958 0.89086 0.92573 0.04337 0.12211 0.22690 1.17428 0.81423 0.72305 0.62781 0.84462 0.88831 0.92952 0.04238 0.15305 0.21279 1.17423 0.81410 0.72348 0.64934 0.88153 0.90088 0.91312 0.10029 0.16042 0.22736 1.17422 0.81416 0.72474 0.66058 0.89688 0.90691 0.89019 0.12855 0.15221 0.15681 1.17455 0.81370 0.79139 0.32349 0.94277 0.84971 0.70353 0.05643 0.09319 0.14779 1.17434 0.81381 0.75475 0.45257 0.90933 0.92290 0.79076 -0.06531 -0.26411 0.20942 1.17460 0.81391 0.80911 0.22385 0.73806 0.82472 0.90290 0.15359 0.05925 0.06812 1.17435 0.81394 0.75230 0.55726 0.93788 0.93440 0.75590 0.08238 0.09957 0.23198 1.17438 0.81396 0.75407 0.55298 0.91793 0.95626 0.74354 0.05653 0.18549 0.20956 1.17440 0.81394 0.76127 0.38629 0.90448 0.92892 0.76218 -0.11228 -0.19556 0.19856 1.17434 0.81397 0.74753 0.55846 0.91683 0.94855 0.76773 0.04201 0.19908 0.23997 1.17435 0.81400 0.74876 0.55881 0.93050 0.92755 0.77564 0.15475 0.10061 0.23897 1.17434 0.81417 0.74133 0.64872 0.92274 0.80586 0.88931 0.12829 0.13147 0.18970 1.17432 0.81433 0.75296 0.66156 0.95688 0.81195 0.88382 0.18609 0.13310 0.13633 0.51554 0.28683 0.51540 0.28569 0.51530 0.28576 0.51507 0.28469 0.51496 0.28367 0.51495 0.28446 0.51518 0.29046 0.51460 0.28529 0.51547 0.29296 0.51566 0.29044 0.51530 0.27290 0.51476 0.28810 0.51236 0.27096 0.51083 0.26696 0.51463 0.27401 0.51037 0.26146 0.50812 0.26082 0.50843 0.24878 0.50606 0.25528 0.50627 0.26253 0.52020 0.23343 0.51129 0.21537 0.51294 0.20848 0.51878 0.23745 0.51654 0.27944 0.50985 0.25232 0.51561 0.25252 0.51512 0.24974 0.51198 0.24639 0.49306 0.16636 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.179316 -0.260311 -0.212108 -0.431044 -0.395857 -0.396638 -0.393194 -0.380609 -0.380272 -0.377944 -0.394900 -0.410045 -0.544739 -0.505244 0.103451 0.301555 0.231893 -0.339969 -0.364703 0.377813 -0.408464 -0.423929 -0.445920 -0.511350 0.197630 0.198911 0.198936 0.200237 0.201371 0.200593 0.194360 0.200110 0.191568 0.193898 0.211807 0.197146 0.216681 0.222219 0.211359 0.228173 0.231059 0.242792 0.238657 0.231201 0.246365 0.273336 0.278587 0.243774 0.204019 0.237832 0.231873 0.235139 0.241633 0.340578 0.00000 -9.98793 -9.95929 -9.94888 -9.93184 -9.92463 -9.92373 -9.92023 -9.91792 -9.91754 -9.91139 -9.90539 -9.89335 -9.88744 -9.88724 -9.88407 -9.88347 -9.88314 -9.88310 -9.88237 -1.00466 -0.94680 -0.93737 -0.92703 -0.79370 -0.73416 -0.72885 -0.71786 -0.70604 -0.68960 -0.68235 -0.66003 -0.64141 -0.62724 -0.59697 -0.56547 -0.56281 -0.54498 -0.52470 -0.51020 -0.50880 -0.49452 -0.49222 -0.47049 -0.44894 -0.44298 -0.42952 -0.42911 -0.42801 -0.41598 -0.40866 -0.40827 -0.40139 -0.39754 -0.39384 -0.39094 -0.38505 -0.37763 -0.37334 -0.36433 -0.36068 -0.35441 -0.34670 -0.34275 -0.33460 -0.33157 -0.32524 -0.31718 -0.31184 -0.30913 -0.30308 -0.29944 -0.29471 -0.29407 -0.28554 -0.28246 -0.28024 -0.27469 -0.27207 -0.26907 -0.25692 -0.25409 -0.24254 -0.24195 -0.22580 -0.22540 -0.20128 -0.09668 -0.05226 -0.04291 -0.01456 0.03929 0.04389 0.07858 0.08154 0.08312 0.08928 0.09071 0.09430 0.09943 0.10252 0.10723 0.11469 0.12338 0.12678 0.13371 0.13802 0.13931 0.14446 0.14603 0.15234 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0.000000780 0.000000204 -0.000001564 -0.000000545 0.000003473 0.000000067 0.000000764 -0.000002013 0.000000496 0.000000297 0.000000057 0.000003004 -0.000001344 -0.000003034 0.000001639 -0.000001451 -0.000000967 -0.000004517 0.000000532 0.000005419 -0.000002343 -0.000001007 -0.000000775 -0.000004283 -0.000001546 0.000002400 -0.000002705 -0.000000086 -0.000000168 0.000000248 0.000001859 0.000002778 -0.000000836 0.000000248 -0.000002593 -0.000002666 -0.000002283 -0.000003423 0.000002972 0.000001651 -0.000001149 -0.000001996 -0.000000501 -0.000002656 0.000002866 0.000000367 0.000000900 -0.000003240 -0.000001694 0.000004045 0.000001246 -0.000004990 -0.000003383 0.000009510 -0.000005262 0.000002622 0.000006453 -0.000002137 0.000004219 0.000012708 -0.000002786 0.000001206 -0.000004519 304.2115999999998 AuxInfo=1/0/N:24,5,6,7,8,9,10,11,12,13,14,21,22,18,19,23,20,16,15,17,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:54O1OO1OCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s15;s2s3s14;s16;s16;;s18s20;s19s20;s4s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000280552 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,5,6,7,8,9,10,11,12,13,14,21,22,18,19,23,20,16,15,17,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:54O1OO1OCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s15;s2s3s14;s16;s16;;s18s20;s19s20;s4s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26888.inp" -scrdir="/scratch/" chk=000280552-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000280552 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000372 0.000080 0.071254 0.023372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.306359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.6782738982 300 696 300 91 91 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 54 54 54 1.00e+00 60 F C20H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,5,6,7,8,9,10,11,12,13,14,21,22,18,19,23,20,16,15,17,4,1,3,2/E:(12,13)(14,15)/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:54O1OO1OCCCCCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s15;s2s3s14;s16;s16;;s18s20;s19s20;s4s20;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;s19;s21;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8968622 0.0320829 0.0315494 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= 104790 LenC2= 12997 LenP2D= 39761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.38D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 257 258 260 261 261 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.06319027626 -1079.02870105183 0.034489224427 -1079.41227248609 -0.383571434256 -1079.00194756188 0.410324924201 -1079.56690288111 -0.564955319225 -1079.61248114237 -0.045578261262 -1079.61471383924 -0.002232696869 -1079.61494129885 -0.000227459611 -1079.61497578505 -0.000034486202 -1079.61498656642 -0.000010781371 -1079.61509390253 -0.000107336107 -1079.61509580690 -0.000001904365 -1079.61509501463 0.000000792270 -1079.61509611670 -0.000001102076 -1079.61509613703 -0.000000020333 -1079.61509613826 -0.000000001222 -1079.61509613833 -0.000000000073 -1079.61509613833 0.000000000003 -1079.61509614 18 1.074116763290e+03 -6.010043579445e+03 2.109633446119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292762 IEndB= 292762 NGot= 939524096 MDV= 939338275 LenX= 939338275 LenY= 939247834 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523252 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= 510000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.21D+02 1.11D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.65D+02 2.35D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.05D-01 6.71D-02. 161 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 8.28D-05 8.10D-04. 82 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.44D-08 1.49D-05. 6 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.11D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 9.70D-16 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 737 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.902 20.619 213.328 -6.807 -5.507 159.807 448.604 48.192 419.997 -23.564 -27.265 288.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4775.100S 2018-03-24T18:42:40.000+01:00 -18.80480 -18.77061 -18.75850 -18.75214 -10.02529 -9.98793 -9.95929 -9.94888 -9.93183 -9.92463 -9.92372 -9.92022 -9.91792 -9.91754 -9.91138 -9.90538 -9.89335 -9.88744 -9.88724 -9.88407 -9.88347 -9.88315 -9.88310 -9.88237 -1.00465 -0.94679 -0.93737 -0.92703 -0.79370 -0.73416 -0.72884 -0.71786 -0.70604 -0.68959 -0.68235 -0.66003 -0.64141 -0.62724 -0.59696 -0.56547 -0.56281 -0.54498 -0.52470 -0.51020 -0.50880 -0.49452 -0.49222 -0.47049 -0.44893 -0.44298 -0.42952 -0.42911 -0.42800 -0.41598 -0.40866 -0.40827 -0.40139 -0.39754 -0.39384 -0.39094 -0.38505 -0.37763 -0.37334 -0.36433 -0.36068 -0.35441 -0.34670 -0.34274 -0.33459 -0.33157 -0.32523 -0.31718 -0.31184 -0.30913 -0.30308 -0.29943 -0.29471 -0.29407 -0.28554 -0.28246 -0.28024 -0.27469 -0.27207 -0.26908 -0.25691 -0.25409 -0.24253 -0.24195 -0.22580 -0.22539 -0.20128 -0.09668 -0.05225 -0.04291 -0.01456 0.03929 0.04389 0.07859 0.08155 0.08313 0.08929 0.09072 0.09431 0.09944 0.10254 0.10724 0.11470 0.12339 0.12679 0.13372 0.13804 0.13931 0.14446 0.14604 0.15236 0.15377 0.15527 0.15774 0.16249 0.16463 0.16678 0.17105 0.17182 0.17505 0.17775 0.18104 0.18794 0.19123 0.19329 0.19464 0.19765 0.20052 0.21043 0.21127 0.21351 0.21939 0.22510 0.22917 0.23010 0.23808 0.24009 0.24176 0.24842 0.25159 0.25450 0.25722 0.26286 0.26675 0.27600 0.27778 0.28172 0.28472 0.29400 0.30095 0.30809 0.31040 0.31291 0.31620 0.32162 0.32378 0.32783 0.33397 0.33566 0.33823 0.34751 0.35393 0.36504 0.36758 0.37362 0.37815 0.37881 0.38428 0.38707 0.39412 0.39472 0.40243 0.40918 0.41125 0.42084 0.42289 0.42934 0.43302 0.44243 0.44610 0.45920 0.46616 0.46973 0.47780 0.48881 0.49336 0.49742 0.50187 0.50713 0.51453 0.51905 0.52898 0.53503 0.54461 0.54621 0.55974 0.57098 0.60142 0.60988 0.61898 0.62754 0.64757 0.65718 0.66667 0.68751 0.69031 0.72141 0.73714 0.74266 0.75873 0.76841 0.80206 0.80723 0.82187 0.83561 0.83665 0.84686 0.85148 0.86259 0.88120 0.88255 0.90827 0.91733 0.92020 0.93028 0.94404 0.95411 0.96255 0.96749 0.97942 0.98603 0.99213 1.00189 1.00412 1.01625 1.03002 1.03567 1.03662 1.03856 1.04882 1.05406 1.07395 1.07831 1.09719 1.09943 1.10439 1.12857 1.13548 1.14211 1.14973 1.15879 1.17033 1.17538 1.17921 1.18823 1.20654 1.21473 1.24983 1.25301 1.29677 1.32091 1.32530 1.34861 1.38526 1.42568 1.44881 1.49948 1.56813 1.60243 1.65948 1.66755 1.72391 22.31425 22.39552 22.49655 22.50498 22.51298 22.54679 22.55851 22.56424 22.58387 22.60763 22.61968 22.63949 22.66191 22.67647 22.68448 22.69302 22.69551 22.69780 22.72037 22.77682 41.46417 41.50409 41.54478 41.54901 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.218551 -0.268682 -0.245706 -0.437373 -0.385351 -0.386031 -0.385272 -0.374606 -0.371267 -0.384068 -0.388561 -0.376636 -0.534397 -0.516654 0.108644 0.294058 0.253715 -0.336306 -0.347439 0.360635 -0.388685 -0.411054 -0.437369 -0.507331 0.191208 0.193698 0.191864 0.197225 0.195415 0.196904 0.186352 0.197420 0.187463 0.187818 0.224292 0.185525 0.216846 0.219201 0.202401 0.221011 0.236216 0.234369 0.240965 0.245150 0.247932 0.278436 0.271193 0.236549 0.202726 0.241492 0.232955 0.240243 0.241169 0.340246 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.218551 -0.268682 -0.245706 -0.097127 -0.000445 0.003059 0.007047 0.009166 0.004014 0.025749 0.047486 0.046777 -0.063812 -0.030538 0.108644 0.294058 0.253715 -0.088374 -0.069003 0.360635 -0.117491 -0.174505 0.006849 0.207036 0.00000 1.86043260e-01 -3.52345077e-01 -8.03352024e-02 3.28901802e+02 2.06194448e+01 2.13328214e+02 -6.80671223e+00 -5.50659796e+00 1.59806800e+02 -20.5506 -10.2470 -3.5793 -3.2369 -0.0011 -0.0007 0.0014 5.7968 13.2385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2869 5.3504 12.3387 21.0329 24.8142 39.0086 41.6458 49.8864 55.9507 74.1120 83.9643 92.7927 103.7639 106.3545 113.3285 125.7103 131.9565 142.2934 151.8678 176.4009 180.9024 203.3267 219.7553 251.7931 261.4978 280.1480 309.1474 348.6886 358.2770 363.6399 403.9922 422.5111 435.3370 462.8708 482.4831 490.0366 522.2302 552.5534 567.8447 620.1872 627.4250 631.3450 715.9774 719.5386 724.5050 733.8194 754.0527 758.8030 790.3873 806.4405 821.4494 841.3535 857.0456 859.7050 885.3285 927.0083 947.0883 954.2333 965.2569 975.6030 987.9368 988.7780 998.1753 1003.1462 1007.4192 1014.3642 1028.9813 1052.4517 1065.6388 1080.1053 1081.2762 1082.2464 1095.7050 1099.7291 1104.5714 1112.9413 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