Gaussian 09 GINC-KIMIK2065 CBGUSER 000193404 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:14,11,9,10,12,16,18,20,19,17,13,7,5,3,4,6,8,15,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.1/rA:50OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s11;s1s2s8;s12;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23497.inp" -scrdir="/scratch/" chk=000193404.chk nprocshared=4 mem=3GB #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 000193404 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 50 15 4 5 21 22 6 23 24 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 14 37 38 16 39 40 17 41 42 43 44 18 45 19 46 20 47 20 48 49 1.3762 1.0018 1.209 1.5331 1.5352 1.1109 1.1066 1.5346 1.1108 1.1078 1.5378 1.1081 1.1075 1.5346 1.1083 1.1103 1.4993 1.1106 1.1096 1.5004 1.1112 1.1138 1.5339 1.5353 1.1069 1.107 1.5365 1.1078 1.1072 1.527 1.1077 1.1077 1.4981 1.109 1.1115 1.3407 1.09 1.0959 1.0959 1.0958 1.3413 1.0919 1.4626 1.0952 1.4613 1.0919 1.3458 1.0919 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 13 13 29 6 6 6 15 15 31 10 10 10 11 11 33 9 9 9 12 12 35 9 9 9 14 14 37 10 10 10 16 16 39 7 7 17 11 11 11 42 42 43 1 1 2 12 12 18 13 13 19 16 16 20 17 17 20 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 50 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 17 41 41 42 43 44 43 44 44 2 8 8 18 45 45 19 46 46 20 47 47 20 48 48 19 49 49 113.1815 112.6382 109.6912 109.9574 109.1938 109.2196 105.915 113.6855 109.3854 109.8259 109.3375 108.8062 105.4738 113.7407 108.8434 109.7941 109.452 108.8629 105.8487 114.3889 109.8863 108.5155 108.4403 109.168 106.1195 112.273 109.2913 109.5641 109.1231 111.1049 105.2303 111.9506 110.1286 110.2191 108.8608 109.6987 105.7886 111.4126 110.0194 110.0088 109.7728 109.7419 105.7288 111.4073 110.0311 109.9506 109.532 109.9647 105.8022 111.7036 109.8542 109.8763 109.7104 109.7103 105.8162 111.4128 109.7032 109.955 111.3566 108.8522 105.3809 122.9974 114.9211 122.0802 111.6228 111.6305 111.1671 107.3821 107.4004 107.4078 119.8359 109.0266 131.1327 123.3497 115.01 121.6374 123.1688 121.2464 115.5826 122.5235 121.2958 116.1801 122.135 116.3751 121.4899 122.9589 116.281 120.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 11 11 11 33 33 33 34 34 34 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 7 7 41 41 12 12 45 45 13 13 46 46 16 16 47 47 17 17 48 48 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 15 15 15 15 15 15 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 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 8 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 13 29 30 13 29 30 13 29 30 15 31 32 15 31 32 15 31 32 17 41 17 41 17 41 1 2 1 2 1 2 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 16 39 40 16 39 40 16 39 40 42 43 44 42 43 44 42 43 44 18 45 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 19 49 19 49 18 49 18 49 3.9211 -176.7926 -173.3276 64.147 -51.1629 64.8301 -57.6954 -173.0052 -51.2615 -173.787 70.9032 -60.7513 176.9384 61.502 61.3723 -60.938 -176.3744 176.7669 54.4566 -60.9798 -53.0438 69.1872 -175.1862 69.5081 -168.2609 -52.6343 -175.7707 -53.5397 62.0869 -60.6417 178.131 63.3108 61.3322 -59.8952 -174.7153 176.5925 55.3651 -59.4551 -44.4913 -165.7513 77.9016 -167.5073 71.2327 -45.1145 77.2944 -43.9657 -160.3128 112.802 -66.7902 -125.8742 54.5337 -10.2885 170.1193 128.3295 -52.4925 -109.6816 69.4963 5.6405 -175.1816 179.9749 -58.3458 57.8026 57.9949 179.6742 -64.1773 -58.0916 63.5877 179.7361 179.9837 58.0011 -58.0185 -57.8938 -179.8764 64.104 57.8958 -64.0868 179.8937 179.9044 56.1292 -59.3224 57.936 -65.8393 178.7091 -57.9314 178.2934 62.8418 -60.0992 60.0919 -179.9963 61.9661 -177.8428 -57.931 177.8075 -62.0014 57.9104 -133.5922 47.0283 -10.7595 169.861 104.9906 -74.3889 179.6568 -0.9116 -0.7797 178.6519 -179.1089 1.174 0.2307 -179.4865 168.2361 -11.8155 -11.2251 168.7233 176.669 -3.2359 -3.6003 176.4947 -179.5271 0.3738 0.5272 -179.572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 300 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 12558 LenP2D= 38420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.64D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00281 0.00292 0.00307 0.00326 0.00345 0.00408 0.00457 0.00546 0.00744 0.00908 0.01223 0.01387 0.01608 0.01644 0.01910 0.02058 0.02083 0.02109 0.02209 0.02512 0.02860 0.02885 0.03096 0.03417 0.03428 0.03467 0.03489 0.03670 0.03720 0.03851 0.04056 0.04500 0.04587 0.04748 0.04776 0.04781 0.04811 0.04864 0.04935 0.05044 0.05422 0.05452 0.05487 0.05558 0.05775 0.07229 0.08310 0.08369 0.08411 0.08495 0.08564 0.08640 0.08764 0.09316 0.09432 0.09471 0.12156 0.12241 0.12273 0.12358 0.12403 0.12753 0.12820 0.12892 0.13060 0.14253 0.14975 0.15932 0.15991 0.15998 0.15999 0.16000 0.16003 0.16012 0.16044 0.16495 0.19374 0.21799 0.21902 0.21908 0.21953 0.21956 0.21983 0.22000 0.22013 0.22027 0.22069 0.22939 0.23635 0.23909 0.25430 0.26535 0.28379 0.28801 0.28900 0.28946 0.29026 0.29281 0.29644 0.29848 0.30797 0.32106 0.32273 0.32416 0.32438 0.32467 0.32506 0.32551 0.32594 0.32638 0.32712 0.32755 0.32789 0.32821 0.32834 0.32843 0.32851 0.32869 0.32890 0.32901 0.32921 0.32957 0.32984 0.33190 0.33977 0.34138 0.34151 0.34185 0.34358 0.34572 0.34599 0.34624 0.34739 0.35931 0.36816 0.40007 0.47709 0.48812 0.55976 0.56975 0.59673 0.92599 1.47946 RFO step: Lambda=-1.24806450D-07. 1 2 3 0.00233778 0.00000172 0.00000000 0.00000078 0.00000007 0.00000007 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 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 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 2.63698 1.89532 2.37153 2.92304 2.92804 2.09287 2.09767 2.92900 2.09015 2.09659 2.95146 2.09612 2.09628 2.93333 2.09439 2.09040 2.85482 2.09811 2.08972 2.87201 2.09427 2.08254 2.92030 2.92111 2.09840 2.09802 2.93802 2.09436 2.09686 2.91833 2.09591 2.09601 2.85260 2.09369 2.10075 2.59024 2.08411 2.09087 2.09097 2.08921 2.58984 2.08337 2.75077 2.08007 2.75361 2.08156 2.61119 2.08162 2.08139 1.93017 1.98441 1.91416 1.90790 1.89485 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0.00021 0.00020 0.00021 0.00021 0.00020 0.00020 0.00019 0.00027 0.00032 0.00025 0.00033 0.00038 0.00023 0.00030 0.00035 0.00027 0.00022 0.00024 0.00032 0.00027 0.00029 0.00028 0.00024 0.00026 0.00152 0.00129 0.00147 0.00125 0.00148 0.00126 0.00000 -0.00009 -0.00019 -0.00028 -0.00043 -0.00010 -0.00020 0.00013 0.00075 0.00062 0.00083 0.00070 0.00035 0.00006 0.00002 -0.00027 -0.00055 -0.00025 -0.00041 -0.00012 2.63714 1.89537 2.37134 2.92305 2.92795 2.09287 2.09766 2.92907 2.09019 2.09654 2.95141 2.09614 2.09625 2.93338 2.09438 2.09041 2.85470 2.09811 2.08976 2.87189 2.09424 2.08253 2.92032 2.92109 2.09839 2.09800 2.93805 2.09434 2.09684 2.91834 2.09590 2.09599 2.85254 2.09367 2.10075 2.59023 2.08407 2.09083 2.09093 2.08918 2.58983 2.08331 2.75071 2.08006 2.75356 2.08155 2.61120 2.08160 2.08135 1.93026 1.98434 1.91413 1.90800 1.89467 1.89748 1.86115 2.00251 1.91468 1.90482 1.88754 1.89297 1.85561 1.99861 1.90168 1.91354 1.89656 1.88872 1.85969 2.00153 1.91794 1.89445 1.87526 1.90098 1.86932 1.97447 1.87755 1.91936 1.91260 1.91505 1.86104 1.96781 1.90345 1.95093 1.88060 1.89101 1.86604 1.97630 1.90887 1.90748 1.90706 1.90598 1.85417 1.96602 1.91544 1.91032 1.90379 1.90743 1.85766 1.97029 1.90521 1.90590 1.91195 1.91236 1.85451 1.97390 1.90993 1.88292 1.91848 1.91349 1.86145 2.18024 2.03033 2.07195 1.93632 1.93743 1.94630 1.87817 1.88158 1.88129 2.13400 1.94467 2.20441 2.18293 2.03036 2.06980 2.17251 2.07600 2.03423 2.17332 2.07060 2.03926 2.16839 2.04264 2.07196 2.16958 2.04538 2.06816 0.12043 -3.00669 -3.10677 1.04791 -0.97869 1.05178 -1.07673 -3.10333 -0.98300 -3.11151 1.14508 -1.06492 3.09059 1.06151 1.07049 -1.05718 -3.08626 3.08866 0.96098 -1.06809 -0.94283 1.17141 -3.07281 1.20035 -2.96859 -0.92962 -3.07734 -0.96309 1.07587 -1.03478 3.13354 1.11324 1.09569 -1.01918 -3.03948 3.10847 0.99360 -1.02670 -0.90883 -2.99703 1.22656 -3.04633 1.14866 -0.91093 1.21759 -0.87060 -2.93020 2.02426 -1.07750 -2.16398 1.01745 -0.12614 3.05528 2.45278 -0.67362 -1.72905 1.42773 0.28407 -2.84234 -3.13926 -1.01449 1.01816 1.01269 3.13745 -1.11308 -1.01042 1.11434 -3.13619 3.12928 0.99851 -1.02211 -1.02166 3.13075 1.11014 0.99961 -1.13117 3.13141 -3.11672 1.02141 -0.99736 1.03512 -1.10995 -3.12872 -0.98931 -3.13437 1.13004 -1.04442 1.04304 3.14109 1.08256 -3.11316 -1.01511 3.11060 -1.08513 1.01292 -2.09644 1.02988 0.04388 -3.11300 2.08472 -1.07215 -3.09111 0.01699 0.00978 3.11787 3.13132 -0.01163 0.00532 -3.13762 3.07101 -0.04881 -0.03782 3.12555 3.12919 -0.02530 -0.01108 3.11762 -3.13281 0.02184 -0.01333 3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000016 0.009811 0.002337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.208658e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 50 15 4 5 21 22 6 23 24 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 14 37 38 16 39 40 17 41 42 43 44 18 45 19 46 20 47 20 48 49 1.3954 1.003 1.255 1.5468 1.5495 1.1075 1.11 1.55 1.1061 1.1095 1.5618 1.1092 1.1093 1.5522 1.1083 1.1062 1.5107 1.1103 1.1058 1.5198 1.1082 1.102 1.5454 1.5458 1.1104 1.1102 1.5547 1.1083 1.1096 1.5443 1.1091 1.1092 1.5095 1.1079 1.1117 1.3707 1.1029 1.1064 1.1065 1.1056 1.3705 1.1025 1.4556 1.1007 1.4572 1.1015 1.3818 1.1015 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 13 13 29 6 6 6 15 15 31 10 10 10 11 11 33 9 9 9 12 12 35 9 9 9 14 14 37 10 10 10 16 16 39 7 7 17 11 11 11 42 42 43 1 1 2 12 12 18 13 13 19 16 16 20 17 17 20 18 18 19 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 50 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 15 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 16 39 40 39 40 40 17 41 41 42 43 44 43 44 44 2 8 8 18 45 45 19 46 46 20 47 47 20 48 48 19 49 49 110.5903 113.6982 109.673 109.3145 108.5671 108.7104 106.6325 114.7214 109.7041 109.1431 108.149 108.4596 106.3265 114.5219 108.9538 109.6411 108.6579 108.2135 106.5521 114.674 109.8851 108.5445 107.4474 108.9204 107.1089 113.1302 107.5709 109.976 109.5813 109.7197 106.6363 112.7442 109.0619 111.7855 107.7442 108.3486 106.9159 113.2321 109.3712 109.2928 109.2636 109.2046 106.2374 112.6493 109.7479 109.4519 109.0781 109.2835 106.437 112.8894 109.1579 109.2009 109.5474 109.5701 106.2571 113.0909 109.4328 107.8872 109.9258 109.6298 106.6529 124.9189 116.3254 118.718 110.9437 111.0078 111.5126 107.6124 107.8064 107.7891 122.2782 111.4325 126.2837 125.0819 116.3249 118.5878 124.4784 118.9464 116.5494 124.5124 118.644 116.8436 124.2271 117.0393 118.7221 124.3111 117.1893 118.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 50 50 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 11 11 11 33 33 33 34 34 34 10 10 10 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 7 7 41 41 12 12 45 45 13 13 46 46 16 16 47 47 17 17 48 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 4 4 4 4 4 4 4 4 4 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 13 13 13 13 13 13 15 15 15 15 15 15 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 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 8 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 13 29 30 13 29 30 13 29 30 15 31 32 15 31 32 15 31 32 17 41 17 41 17 41 1 2 1 2 1 2 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 16 39 40 16 39 40 16 39 40 42 43 44 42 43 44 42 43 44 18 45 18 45 18 45 19 46 19 46 20 47 20 47 20 48 20 48 19 49 19 49 18 49 18 6.9092 -172.2752 -177.9874 60.066 -56.0628 60.2621 -61.6846 -177.8133 -56.3154 -178.262 65.6092 -61.0424 177.0563 60.7996 61.3203 -60.581 -176.8377 176.9504 55.049 -61.2077 -54.0431 67.0908 -176.0814 68.7448 -170.1212 -53.2935 -176.3386 -55.2046 61.6231 -59.2503 179.5824 63.8203 62.8125 -58.3548 -174.117 178.1312 56.9639 -58.7982 -52.0685 -171.7047 70.2852 -174.5309 65.833 -52.1772 69.7652 -49.8709 -167.8811 115.9613 -61.767 -124.0141 58.2576 -7.251 175.0207 140.5996 -38.545 -99.0054 81.8501 16.3349 -162.8097 -179.8884 -58.1462 58.3174 58.005 179.7473 -63.7892 -57.9145 63.8277 -179.7087 179.2844 57.2009 -58.5721 -58.5489 179.3675 63.5945 57.2613 -64.8223 179.4047 -178.5858 58.5069 -57.1629 59.2932 -63.6141 -179.2839 -56.6963 -179.6036 64.7266 -59.8565 59.7492 179.9572 62.0079 -178.3865 -58.1785 178.2077 -62.1867 58.0213 -120.2038 58.9335 2.4297 -178.433 119.3611 -61.5016 -177.1072 0.9786 0.5711 178.6569 179.4357 -0.6607 0.3163 -179.7801 175.9129 -2.8317 -2.2145 179.0408 179.2694 -1.453 -0.6359 178.6418 -179.4653 1.2659 -0.7402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:14,11,9,10,12,16,18,20,19,17,13,7,5,3,4,6,8,15,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.1/rA:50OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s11;s1s2s8;s12;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238572 0.000000 3.488584 4.003539 0.000000 3.680860 3.316840 1.533052 0.000000 4.573040 5.000491 1.535165 2.553184 0.000000 3.518500 3.083814 2.568115 1.534553 3.930335 0.000000 4.660043 4.737628 2.573391 3.093330 1.537776 4.554541 0.000000 2.343437 2.469688 3.052242 2.579666 4.528913 1.534600 5.049194 0.000000 8.499115 8.486175 11.553892 11.507226 12.024274 11.473342 11.172759 10.373280 0.000000 7.246556 7.058226 10.198508 10.079076 10.664220 10.084921 9.783837 9.063216 1.533937 0.000000 9.740883 9.468752 12.727225 12.559912 13.177590 12.517965 12.245780 11.487261 1.535296 2.535678 0.000000 6.023705 6.213107 9.052057 9.092548 9.543657 9.113934 8.776131 8.013077 2.536582 1.536486 3.902419 0.000000 3.886043 4.282845 3.067350 3.711871 2.521977 4.920664 1.499295 4.961796 9.831574 8.494118 10.961581 7.421600 0.000000 10.999720 10.871868 14.064817 13.960965 14.520793 13.891207 13.616259 12.797654 2.534352 3.896172 1.527033 5.070925 12.289155 0.000000 1.376240 1.208967 3.321186 2.926299 4.538362 2.515494 4.613711 1.500429 9.004459 7.654647 10.109332 6.625590 4.177395 11.447535 0.000000 4.822056 4.812012 7.705122 7.667673 8.195190 7.750170 7.403122 6.751054 3.867178 2.507130 5.042763 1.498075 6.111911 6.363177 5.307426 0.000000 3.330064 3.362309 3.617295 3.856403 3.526827 4.814807 2.496935 4.645710 8.678081 7.288727 9.759469 6.294114 1.340680 11.125840 3.536205 4.915891 0.000000 4.211479 4.485754 6.782905 6.924057 7.121587 7.215330 6.294419 6.308718 4.925314 3.651209 6.145671 2.500495 4.927028 7.422198 4.855816 1.341271 3.820125 0.000000 3.338708 3.712724 4.723936 5.047478 4.778891 5.751313 3.860700 5.219972 7.366341 6.046812 8.519817 4.966793 2.466201 9.831592 3.906907 3.687624 1.462577 2.467043 0.000000 3.373027 3.374747 5.514957 5.570324 5.821627 5.993507 4.950180 5.281968 6.244909 4.856865 7.358393 3.856536 3.679868 8.713657 3.815450 2.458041 2.458496 1.461297 1.345780 0.000000 2.532018 3.524644 1.110910 2.175335 2.170765 2.861517 2.831060 2.755470 10.619604 9.310509 11.844853 8.098236 2.736428 13.143887 2.717496 6.806166 3.101058 5.875112 3.951867 4.706681 0.000000 4.017713 4.767346 1.106640 2.175553 2.167922 2.759392 3.514790 3.250179 12.345613 11.031442 13.560966 9.829756 4.045659 14.865525 3.910897 8.534975 4.663581 7.639243 5.674023 6.446621 1.770026 0.000000 3.525485 2.706097 2.171295 1.110779 2.832660 2.171990 2.775116 2.908241 10.734463 9.270113 11.725715 8.372336 3.224727 13.157040 2.698323 6.907373 3.097597 6.181280 4.325359 4.772764 2.490177 3.089149 0.000000 4.788489 4.247098 2.174763 1.107833 2.736808 2.162919 3.338145 3.514839 12.472217 11.018125 13.477251 10.086659 4.312323 14.903167 3.982340 8.637591 4.603849 7.884774 5.912781 6.487900 3.091375 2.585904 1.765713 0.000000 4.892739 5.725162 2.164130 3.497331 1.108094 4.722306 2.174294 5.117342 12.257721 10.968774 13.481388 9.758992 2.784184 14.766561 5.135063 8.497861 3.964903 7.347458 5.018293 6.169280 2.496289 2.452200 3.837048 3.746560 0.000000 5.514663 5.712335 2.175978 2.816468 1.107524 4.204160 2.166246 5.100834 13.022360 11.633227 14.135180 10.560849 3.463845 15.504334 5.301918 9.181395 4.445292 8.135226 5.778220 6.791755 3.089753 2.508937 3.231358 2.545189 1.767709 0.000000 4.283403 4.144953 2.899153 2.177189 4.255023 1.108281 5.167136 2.158529 12.443796 11.086092 13.518738 10.070279 5.670742 14.867411 3.447060 8.743364 5.740113 8.194446 6.693238 7.004682 3.355972 2.656772 3.085311 2.456378 4.936965 4.356500 0.000000 4.147535 3.091353 3.505759 2.160986 4.711390 1.110335 5.121435 2.169508 11.537129 10.116741 12.475476 9.286439 5.529510 13.881999 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5.084398 1.102031 10.904868 9.719356 12.267369 8.340186 4.857827 13.470607 2.139805 7.205701 4.780065 6.442958 5.168060 5.589388 2.390059 2.983683 3.452587 3.931036 4.782274 5.097886 2.469514 3.101326 6.144167 5.196497 1.775779 0.000000 8.531046 9.163063 12.117711 12.066794 12.590793 11.911891 11.735251 10.702753 1.110426 2.181634 2.180613 2.806313 10.365511 2.807275 9.361698 4.206757 9.184215 5.355950 7.864189 6.686480 11.184229 12.916333 11.348484 13.067517 12.814982 13.586827 12.823626 11.995371 12.363720 11.724380 10.786500 10.853481 0.000000 8.631568 9.474261 11.947149 12.088910 12.241733 12.126464 11.328914 10.953259 1.110225 2.180467 2.179699 2.804284 9.890067 2.796133 9.596508 4.219313 8.828410 5.038820 7.434573 6.445891 10.990632 12.758713 11.372704 13.091383 12.346035 13.265078 13.038554 12.333265 11.838233 11.444844 11.197639 10.987181 1.776256 0.000000 7.540709 7.915144 10.494542 10.492732 10.649144 10.706586 9.548898 9.756908 2.184905 1.108289 2.817896 2.184467 8.210369 4.253261 8.282910 2.799106 7.056797 3.602970 5.811919 4.739870 9.665923 11.430115 9.641627 11.403365 10.891322 11.590422 11.713296 10.817628 10.005907 9.524892 10.125838 9.950452 3.099432 2.539807 0.000000 7.428403 7.543207 10.691584 10.470643 11.051914 10.466235 10.030922 9.477946 2.182071 1.109612 2.815124 2.188118 8.780443 4.257044 8.012868 2.782842 7.500404 4.037285 6.355285 5.065343 9.888660 11.609007 9.616502 11.379412 11.423305 11.960665 11.476818 10.434089 10.625658 9.862427 9.672228 9.805621 2.537093 3.097022 1.776371 0.000000 10.038910 10.393027 13.076037 13.061225 13.206350 13.237167 12.070431 12.254317 2.178263 2.801680 1.109108 4.250657 10.735997 2.182018 10.787242 5.259160 9.609918 6.154519 8.370352 7.322140 12.238448 14.006150 12.195254 13.962316 13.422018 14.141490 14.243554 13.303203 12.465180 12.037976 12.549684 12.451390 3.094105 2.537264 2.582540 3.128495 0.000000 9.962909 10.123795 13.244271 13.054221 13.543311 13.053574 12.466298 12.042223 2.178860 2.813119 1.109159 4.259584 11.188313 2.182349 10.590839 5.260531 9.951222 6.427641 8.766352 7.547659 12.423934 14.161403 12.186943 13.954048 13.866310 14.457118 14.059196 13.004097 12.979109 12.318880 12.195011 12.343684 2.530557 3.093830 3.146666 2.591356 1.774578 0.000000 6.104838 7.147553 9.411981 9.609670 9.775305 9.651962 8.973759 8.467344 2.812711 2.188810 4.255475 1.107935 7.526767 5.271350 7.143116 2.155498 6.486619 2.676387 5.066423 4.132745 8.434283 10.196068 8.959679 10.638731 9.878874 10.817764 10.537053 9.942777 9.569774 9.137621 8.781674 8.448843 3.136332 2.580611 2.537709 3.101654 4.444785 4.793204 0.000000 5.996704 6.763907 9.663286 9.617730 10.244011 9.416442 9.515347 8.175595 2.779090 2.171334 4.224457 1.111668 8.174270 5.241740 6.859483 2.154526 6.995901 3.261614 5.709470 4.529707 8.720400 10.428322 8.964339 10.645226 10.493267 11.245194 10.305315 9.555208 10.245332 9.519289 8.284556 8.308902 2.544674 3.101821 3.087522 2.527741 4.758480 4.420870 1.780237 0.000000 4.444532 5.195825 3.547885 4.519960 2.919972 5.623148 2.230757 5.461510 9.957830 8.674201 11.073775 7.647769 1.102865 12.367708 4.873435 6.460470 2.132570 5.133890 2.734598 4.111388 3.063485 4.355736 4.208076 5.194408 2.747117 3.909869 6.269984 6.359403 2.570843 3.121173 6.526596 5.174776 10.428261 9.806152 8.314306 9.042634 10.794537 11.374078 7.446673 8.280355 0.000000 11.215010 11.939262 14.524858 14.632309 14.769962 14.670109 13.785956 13.508496 2.841615 4.277969 2.197880 5.307244 12.361174 1.106442 12.136094 6.684979 11.297552 7.571929 9.931991 8.932989 13.582874 15.354411 13.874752 15.613906 14.872684 15.777584 15.598656 14.821472 14.231437 13.871201 13.709900 13.573967 3.172620 2.608980 4.469218 4.816731 2.546894 3.108229 5.189468 5.459738 12.273429 0.000000 11.146410 11.704480 14.677597 14.626333 15.074219 14.503750 14.136574 13.315075 2.841784 4.285898 2.198731 5.314242 12.758878 1.106494 11.960787 6.686261 11.591579 7.797100 10.270363 9.120309 13.751303 15.497066 13.867872 15.606892 15.277540 16.063290 15.429454 14.552167 14.687136 14.117904 13.383732 13.474336 2.621056 3.155174 4.820136 4.485114 3.108616 2.549413 5.492145 5.165642 12.789553 1.785893 0.000000 12.032230 12.445728 15.326530 15.279751 15.564159 15.310454 14.491122 14.228086 3.538751 4.779132 2.204398 6.097047 13.137494 1.105565 12.803633 7.332115 11.990556 8.360939 10.713289 9.610681 14.447320 16.213577 14.445939 16.211610 15.771566 16.520691 16.288068 15.341926 14.932224 14.452791 14.394714 14.419641 3.822261 3.814251 4.943088 4.945740 2.530393 2.529779 6.262431 6.233035 13.175576 1.787352 1.787197 0.000000 4.864211 4.895330 8.085964 7.815787 8.551446 7.799194 7.639922 6.846348 4.328014 2.892394 5.371523 2.229389 6.457457 6.771539 5.361335 1.102474 5.131149 2.130643 4.111685 2.733543 7.312812 8.998219 6.990076 8.741607 8.995106 9.448426 8.815433 7.799635 8.362276 7.441483 7.110490 7.215983 4.512043 4.850505 3.208229 2.672275 5.543145 5.263472 3.124837 2.590619 6.842747 7.146998 6.931429 7.555807 0.000000 3.570390 2.918210 3.883571 3.684824 3.885688 4.539739 2.781930 4.464540 8.934716 7.450036 9.929188 6.597487 2.133274 11.377746 3.365736 5.122477 1.100724 4.185332 2.182387 2.729724 3.570475 4.983265 2.726333 4.393072 4.565897 4.622153 5.555346 4.766253 3.572465 2.438614 5.363629 4.831402 9.318635 9.133983 7.210017 7.445969 9.747936 9.935958 6.861693 7.138650 3.106005 11.561243 11.721873 12.110846 5.003282 0.000000 4.446509 5.594274 7.205013 7.548993 7.422682 7.834262 6.604293 6.812039 5.034209 3.925604 6.300246 2.779149 5.130051 7.492472 5.507193 2.130462 4.192015 1.101516 2.738056 2.187735 6.256143 8.030280 6.916574 8.551612 7.495061 8.469967 8.720653 8.249900 7.174478 6.865234 7.371768 6.727736 5.468861 4.852167 3.793189 4.557720 6.218633 6.719379 2.434518 3.529369 5.013857 7.403934 7.831757 8.392976 3.103072 4.752589 0.000000 3.720239 4.813799 5.125178 5.722965 5.067800 6.378817 4.246276 5.686757 7.475208 6.241350 8.641032 5.182349 2.736895 9.902243 4.597904 4.110079 2.188645 2.742862 1.101545 2.141413 4.275882 5.986315 5.170121 6.640161 5.072021 6.114096 7.208479 6.960374 4.762220 4.708506 6.541588 5.501280 7.941241 7.312155 5.939709 6.701667 8.425960 8.987744 4.942419 5.862280 2.506739 9.809026 10.298760 10.744168 4.690019 3.139859 2.508290 0.000000 3.468131 3.165236 5.830225 5.575238 6.150556 5.874648 5.171075 5.218170 6.564262 5.071321 7.583157 4.249550 4.102833 9.025628 3.720628 2.741134 2.736291 2.191603 2.138849 1.101425 5.185687 6.832223 4.677525 6.448857 6.678681 7.001128 6.935178 5.963177 5.916254 4.933114 5.789400 5.616858 6.887552 6.877223 4.989079 5.006706 7.525024 7.549086 4.716161 4.762091 4.685558 9.283706 9.303943 9.781145 2.508676 2.494693 3.145141 3.110871 0.000000 1.002963 2.424411 4.492031 4.499542 5.306595 4.413605 4.966726 3.289594 7.645147 6.386423 8.956890 5.068923 3.923589 10.219381 1.984330 3.845521 3.003381 3.088718 2.533352 2.384793 3.587526 5.243991 4.041850 5.579232 5.684311 6.274072 5.293458 4.826382 5.944290 5.013223 3.844644 3.387607 7.719563 7.767035 6.567394 6.514193 9.086027 9.056270 5.251842 5.216297 4.268509 10.345800 10.319435 11.133616 3.948356 3.154626 3.553167 3.067716 2.564782 0.000000 0.7161583 0.0835381 0.0773891 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= 244 244 244 244 244 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 16290 NPrTT= 80710 LenC2= 12335 LenP2D= 37747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.76D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 242 242 242 242 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -852.631808941203 -852.756061248299 -0.124252307096 -853.074738953364 -0.318677705065 -852.166999613832 0.907739339533 -853.063280408071 -0.896280794239 -853.167350769439 -0.104070361368 -853.167883894220 -0.000533124781 -853.168121567452 -0.000237673232 -853.168150509869 -0.000028942417 -853.168155790924 -0.000005281055 -853.168567722931 -0.000411932007 -853.168569944000 -0.000002221069 -853.168568527095 0.000001416905 -853.168570214952 -0.000001687857 -853.168570250809 -0.000000035858 -853.168570252383 -0.000000001573 -853.168570252492 -0.000000000110 -853.168570252533 -0.000000000040 -853.168570253 18 8.494552672183e+02 -4.960289481182e+03 1.770001487514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 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. -1.38425004e-01 3.38385348e-02 4.34405428e-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 8 8 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 0.006955543 0.007051589 0.027785599 0.022815000 0.004075803 -0.068502540 0.002574673 -0.000375780 0.005437480 0.000911368 0.002422610 -0.004970160 -0.009321374 0.002618816 0.006370343 -0.006813898 -0.007181552 -0.013119303 -0.003243295 0.006575518 -0.008419900 -0.008980465 -0.011153318 0.009154002 0.000282138 -0.000211554 -0.005432854 0.001793287 0.000054408 0.003264221 0.000843795 0.000011120 -0.000122710 0.000005249 -0.001415210 0.002257223 -0.021999623 0.011083165 -0.004136440 0.005404849 -0.000459963 -0.003005625 -0.013947787 -0.008572456 0.052693664 0.020092921 -0.009119756 0.004465870 0.027180014 -0.006180584 -0.000310245 -0.026200271 0.010657464 -0.005296564 -0.029522412 0.012515906 -0.001347826 0.030150201 -0.014066895 -0.002221649 -0.002723341 0.000933297 -0.001254661 -0.002490295 -0.000816535 0.000168470 -0.001510828 -0.002358215 0.001407792 -0.001513137 0.000114104 0.000204211 0.000539152 0.001255956 0.000833742 -0.001334036 -0.000362238 -0.000901936 0.000532993 0.000113563 0.000719681 -0.000187944 0.000651493 0.001323903 -0.001637887 -0.000121479 0.001448384 0.002199751 -0.000133245 0.002449194 -0.000086314 0.002484899 -0.001806538 0.005325384 0.001623930 -0.006985685 -0.000314744 -0.002274797 0.000268068 0.000128832 0.002123152 0.000030738 0.000164915 0.001076755 0.000600446 -0.000121564 -0.001954149 0.000078576 -0.000720301 0.001154760 0.000205728 -0.000957226 -0.001093572 0.000257055 -0.001753154 0.000493741 -0.001247681 0.002911714 -0.001976666 -0.001194238 0.004513129 0.002126525 0.006747934 0.000548964 0.005658461 0.003846677 -0.000362724 -0.005724860 0.003766705 0.005584806 -0.000442200 -0.004202955 -0.004748597 -0.002582150 -0.004568359 -0.002684024 -0.000933643 -0.001900253 0.003459818 0.002014806 0.004681111 0.002691415 0.001302115 0.005564598 -0.002802650 -0.000192357 -0.000922038 -0.001632020 -0.000490782 -0.004161253 0.068502540 0.010185027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.183984222609 -853.184023891101 -0.000039668493 -853.184298269939 -0.000274378837 -853.184285264463 0.000013005476 -853.184301456251 -0.000016191788 -853.184301222888 0.000000233363 -853.184301590280 -0.000000367392 -853.184301600284 -0.000000010004 -853.184301601160 -0.000000000877 -853.184301601252 -0.000000000091 -853.184301601251 0.000000000000 -853.184301601 11 8.485716309928e+02 -4.902723965573e+03 1.741686609016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224570 IEndB= 224570 NGot= 402653184 MDV= 402513115 LenX= 402513115 LenY= 402445074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.793776 -18.754051 -10.026217 -9.908142 -9.907323 -9.905941 -9.903843 -9.903265 -9.903180 -9.899808 -9.896886 -9.896140 -9.895815 -9.893069 -9.890654 -9.888235 -9.887442 -9.884444 -9.884253 -9.879169 -1.000838 -0.920786 -0.747132 -0.736673 -0.728170 -0.715972 -0.700091 -0.680554 -0.659758 -0.637789 -0.612449 -0.594541 -0.561835 -0.545262 -0.526822 -0.512817 -0.509119 -0.499394 -0.493136 -0.483677 -0.438933 -0.430227 -0.422241 -0.415902 -0.414519 -0.404105 -0.398288 -0.391035 -0.380345 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2.727757 2.729597 2.734429 2.789389 2.764986 2.735295 2.752656 2.829671 2.797409 2.754551 2.830939 2.801003 2.802575 2.789696 4.944362 5.222631 57.403042 57.406606 57.405307 57.412791 57.414356 57.404980 57.411073 57.408032 57.401780 57.395851 57.393808 57.385146 57.379176 57.371208 57.371702 57.392457 57.395461 57.389579 105.849753 105.841738 8.485716309928D+02 PT7922.800S 2017-10-22T14:36:50.000+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 49 50 O O 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 -0.432804 -0.229592 -0.376665 -0.392401 -0.411768 -0.412067 -0.488770 -0.486161 -0.347512 -0.372203 -0.359540 -0.473836 -0.214653 -0.707921 0.202557 -0.172417 -0.181593 -0.281720 -0.321374 -0.246342 0.248380 0.192916 0.225333 0.194947 0.200525 0.199832 0.207630 0.216626 0.201387 0.218161 0.229153 0.251084 0.189118 0.192074 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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 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 -18.79378 -18.75405 -10.02622 -9.90814 -9.90732 -9.90594 -9.90384 -9.90327 -9.90318 -9.89981 -9.89689 -9.89614 -9.89581 -9.89307 -9.89065 -9.88824 -9.88744 -9.88444 -9.88425 -9.87917 -1.00084 -0.92079 -0.74713 -0.73667 -0.72817 -0.71597 -0.70009 -0.68055 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0.25592 0.51432 0.25554 0.51182 0.22503 0.46229 0.14065 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 O O 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 -0.425865 -0.261119 -0.371378 -0.386276 -0.402055 -0.392543 -0.485401 -0.488987 -0.338882 -0.367514 -0.357694 -0.465243 -0.190179 -0.693739 0.209473 -0.177123 -0.187635 -0.257363 -0.271574 -0.272431 0.227862 0.189878 0.228973 0.190648 0.199297 0.198749 0.199540 0.220924 0.202319 0.217284 0.235029 0.249134 0.185937 0.188465 0.208494 0.194332 0.196758 0.195661 0.206379 0.201438 0.221610 0.209745 0.209863 0.216366 0.228394 0.241036 0.229073 0.230133 0.263149 0.397060 0.00000 -6.35764152e-02 2.18709737e-01 5.08744850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1616 0.5559 1.2931 1.4168 -107.0679 -123.2807 -127.3820 -2.5040 -1.8755 1.5291 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-0.000002938 0.000010996 0.000000597 -0.000003213 0.000002312 0.000009364 -0.000001173 -0.000002025 0.000019393 -0.000007131 -0.000007360 0.000008577 0.000001876 0.000000716 -0.000006499 -0.000003247 -0.000014248 0.000005723 0.000002939 0.000002207 0.000006160 0.000028031 0.000016074 0.000011249 248.19139999999987 AuxInfo=1/0/N:14,11,9,10,12,16,18,20,19,17,13,7,5,3,4,6,8,15,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.1/rA:50OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s11;s1s2s8;s12;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000193404 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:14,11,9,10,12,16,18,20,19,17,13,7,5,3,4,6,8,15,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.1/rA:50OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s11;s1s2s8;s12;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5175.inp" -scrdir="/scratch/" chk=000193404-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 000193404 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 16 16 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 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 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 (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| 0.000167 0.000033 0.040003 0.014239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.2814294329 260 600 260 77 77 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 50 50 50 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 0 0 248.19139999999987 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5.130699 4.856760 5.762211 3.912001 5.147196 7.433217 6.071457 8.553579 5.066805 2.501341 9.902280 3.916555 3.772385 1.455643 2.510485 0.000000 3.352627 3.743023 5.764149 5.802053 6.007107 6.176079 5.061790 5.404615 6.306569 4.886652 7.420055 3.914086 3.769634 8.803330 3.971238 2.502888 2.508171 1.457150 1.381784 0.000000 3.047574 3.741983 1.107500 2.184628 2.172596 2.864789 2.862454 2.782478 10.996341 9.703657 12.268119 8.442346 2.787041 13.554662 2.969339 7.179530 3.255076 6.098119 4.053547 4.989009 0.000000 4.562806 4.920217 1.110040 2.181887 2.176341 2.829889 3.553869 3.389404 12.756865 11.460174 14.030425 10.194414 4.106201 15.319918 4.185914 8.923941 4.816053 7.869582 5.780419 6.727743 1.778346 0.000000 3.734290 2.662251 2.183955 1.106059 2.843776 2.166505 2.822888 2.912656 11.144812 9.700501 12.243773 8.670656 3.284313 13.658710 2.780937 7.220291 3.246044 6.379276 4.432217 5.011137 2.529341 3.097120 0.000000 5.071044 4.177748 2.179238 1.109468 2.805206 2.173083 3.471268 3.543802 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5.084398 1.102030 10.904867 9.719355 12.267368 8.340185 4.857827 13.470606 2.139804 7.205700 4.780065 6.442957 5.168059 5.589387 2.390059 2.983683 3.452587 3.931035 4.782274 5.097886 2.469514 3.101325 6.144167 5.196497 1.775779 0.000000 8.531045 9.163063 12.117711 12.066793 12.590793 11.911890 11.735251 10.702754 1.110426 2.181634 2.180613 2.806313 10.365511 2.807275 9.361697 4.206757 9.184215 5.355949 7.864189 6.686480 11.184228 12.916332 11.348484 13.067517 12.814982 13.586827 12.823625 11.995370 12.363720 11.724380 10.786500 10.853481 0.000000 8.631567 9.474261 11.947148 12.088909 12.241732 12.126463 11.328914 10.953259 1.110224 2.180467 2.179699 2.804284 9.890067 2.796133 9.596507 4.219313 8.828410 5.038820 7.434573 6.445891 10.990632 12.758712 11.372704 13.091382 12.346034 13.265077 13.038553 12.333264 11.838232 11.444843 11.197638 10.987180 1.776255 0.000000 7.540709 7.915145 10.494542 10.492731 10.649144 10.706586 9.548898 9.756908 2.184905 1.108289 2.817896 2.184468 8.210369 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1.109159 4.259584 11.188313 2.182350 10.590839 5.260532 9.951223 6.427641 8.766352 7.547659 12.423933 14.161402 12.186943 13.954047 13.866310 14.457118 14.059195 13.004096 12.979108 12.318880 12.195011 12.343683 2.530558 3.093830 3.146667 2.591355 1.774579 0.000000 6.104838 7.147554 9.411980 9.609669 9.775304 9.651961 8.973759 8.467345 2.812711 2.188810 4.255475 1.107935 7.526767 5.271350 7.143116 2.155498 6.486619 2.676387 5.066423 4.132745 8.434283 10.196067 8.959680 10.638731 9.878873 10.817764 10.537053 9.942776 9.569774 9.137620 8.781674 8.448842 3.136332 2.580610 2.537709 3.101654 4.444785 4.793205 0.000000 5.996704 6.763907 9.663286 9.617730 10.244011 9.416441 9.515347 8.175596 2.779090 2.171334 4.224457 1.111667 8.174270 5.241740 6.859483 2.154526 6.995902 3.261614 5.709470 4.529707 8.720400 10.428322 8.964340 10.645225 10.493267 11.245194 10.305315 9.555208 10.245331 9.519289 8.284556 8.308901 2.544674 3.101820 3.087522 2.527741 4.758480 4.420870 1.780237 0.000000 4.444532 5.195825 3.547884 4.519959 2.919972 5.623148 2.230757 5.461510 9.957830 8.674201 11.073775 7.647769 1.102865 12.367708 4.873435 6.460470 2.132569 5.133890 2.734598 4.111388 3.063485 4.355735 4.208076 5.194407 2.747117 3.909869 6.269983 6.359402 2.570842 3.121173 6.526595 5.174775 10.428261 9.806152 8.314306 9.042635 10.794537 11.374078 7.446673 8.280355 0.000000 11.215010 11.939263 14.524858 14.632309 14.769962 14.670109 13.785957 13.508496 2.841616 4.277969 2.197881 5.307245 12.361174 1.106442 12.136094 6.684979 11.297553 7.571929 9.931992 8.932989 13.582874 15.354410 13.874752 15.613906 14.872684 15.777584 15.598656 14.821471 14.231437 13.871201 13.709900 13.573967 3.172620 2.608981 4.469218 4.816731 2.546895 3.108230 5.189468 5.459738 12.273430 0.000000 11.146410 11.704480 14.677596 14.626332 15.074218 14.503749 14.136574 13.315076 2.841784 4.285898 2.198731 5.314242 12.758878 1.106493 11.960787 6.686261 11.591579 7.797100 10.270363 9.120309 13.751303 15.497066 13.867872 15.606892 15.277540 16.063289 15.429454 14.552166 14.687136 14.117903 13.383732 13.474335 2.621056 3.155174 4.820136 4.485114 3.108616 2.549414 5.492145 5.165642 12.789552 1.785892 0.000000 12.032230 12.445729 15.326530 15.279751 15.564160 15.310454 14.491122 14.228087 3.538752 4.779133 2.204398 6.097048 13.137494 1.105566 12.803633 7.332116 11.990557 8.360940 10.713289 9.610682 14.447320 16.213577 14.445940 16.211610 15.771567 16.520691 16.288068 15.341926 14.932224 14.452791 14.394714 14.419641 3.822262 3.814251 4.943088 4.945740 2.530393 2.529780 6.262432 6.233035 13.175576 1.787352 1.787198 0.000000 4.864211 4.895330 8.085964 7.815787 8.551447 7.799194 7.639923 6.846349 4.328014 2.892393 5.371522 2.229389 6.457458 6.771539 5.361335 1.102475 5.131150 2.130643 4.111685 2.733544 7.312813 8.998219 6.990077 8.741607 8.995107 9.448427 8.815434 7.799635 8.362276 7.441483 7.110491 7.215983 4.512042 4.850504 3.208228 2.672275 5.543145 5.263471 3.124837 2.590619 6.842747 7.146998 6.931428 7.555807 0.000000 3.570390 2.918210 3.883571 3.684823 3.885687 4.539738 2.781930 4.464539 8.934716 7.450036 9.929188 6.597487 2.133274 11.377746 3.365736 5.122477 1.100724 4.185332 2.182387 2.729724 3.570474 4.983264 2.726333 4.393071 4.565897 4.622153 5.555345 4.766252 3.572464 2.438614 5.363629 4.831401 9.318635 9.133982 7.210017 7.445970 9.747937 9.935958 6.861693 7.138650 3.106005 11.561243 11.721873 12.110846 5.003282 0.000000 4.446509 5.594274 7.205012 7.548992 7.422681 7.834261 6.604293 6.812039 5.034209 3.925604 6.300247 2.779149 5.130050 7.492473 5.507193 2.130462 4.192015 1.101516 2.738055 2.187736 6.256143 8.030279 6.916574 8.551611 7.495061 8.469967 8.720652 8.249899 7.174477 6.865233 7.371768 6.727735 5.468862 4.852167 3.793189 4.557721 6.218633 6.719379 2.434518 3.529369 5.013856 7.403935 7.831758 8.392977 3.103072 4.752589 0.000000 3.720239 4.813799 5.125178 5.722965 5.067800 6.378817 4.246275 5.686757 7.475209 6.241350 8.641032 5.182349 2.736895 9.902244 4.597904 4.110079 2.188645 2.742862 1.101545 2.141414 4.275882 5.986315 5.170121 6.640161 5.072021 6.114096 7.208478 6.960373 4.762220 4.708506 6.541588 5.501279 7.941241 7.312155 5.939709 6.701668 8.425961 8.987744 4.942419 5.862280 2.506739 9.809027 10.298760 10.744168 4.690020 3.139859 2.508290 0.000000 3.468131 3.165237 5.830225 5.575238 6.150556 5.874648 5.171076 5.218170 6.564262 5.071320 7.583156 4.249550 4.102833 9.025628 3.720628 2.741134 2.736292 2.191602 2.138850 1.101425 5.185688 6.832223 4.677526 6.448857 6.678682 7.001128 6.935178 5.963177 5.916254 4.933114 5.789401 5.616858 6.887551 6.877222 4.989079 5.006706 7.525024 7.549086 4.716160 4.762091 4.685558 9.283706 9.303943 9.781145 2.508676 2.494693 3.145141 3.110872 0.000000 1.002962 2.424411 4.492031 4.499542 5.306595 4.413605 4.966726 3.289594 7.645147 6.386423 8.956889 5.068922 3.923589 10.219381 1.984330 3.845521 3.003382 3.088717 2.533353 2.384793 3.587526 5.243991 4.041850 5.579231 5.684311 6.274072 5.293458 4.826382 5.944289 5.013223 3.844644 3.387607 7.719563 7.767035 6.567394 6.514193 9.086027 9.056270 5.251841 5.216297 4.268509 10.345801 10.319435 11.133616 3.948356 3.154626 3.553166 3.067716 2.564782 0.000000 C18H30O2 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 0 248.19139999999987 AuxInfo=1/0/N:14,11,9,10,12,16,18,20,19,17,13,7,5,3,4,6,8,15,1,2/CRV:6.3,7.3,8.3,9.3,10.3,11.3,18.3,20.1/rA:50OO1CCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s11;s1s2s8;s12;s13;s16;s17;s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7161582 0.0835381 0.0773891 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= 16290 NPrTT= 80710 LenC2= 12335 LenP2D= 37747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.76D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -852.668411160606 -852.746752543213 -0.078341382607 -853.031666168457 -0.284913625244 -851.479286074127 1.552380094330 -852.998207075171 -1.518921001044 -853.181631359572 -0.183424284402 -853.182871167031 -0.001239807459 -853.183642304891 -0.000771137860 -853.183813370140 -0.000171065249 -853.183833387554 -0.000020017414 -853.184323719268 -0.000490331714 -853.184322905258 0.000000814010 -853.184324135591 -0.000001230332 -853.184324126249 0.000000009342 -853.184324172889 -0.000000046640 -853.184324175391 -0.000000002502 -853.184324175609 -0.000000000218 -853.184324175599 0.000000000010 -853.184324175584 0.000000000015 -853.184324176 19 8.485715708064e+02 -4.902723945468e+03 1.741686621053e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754085. IVT= 225010 IEndB= 225010 NGot= 939524096 MDV= 363659672 LenX= 363659672 LenY= 363591631 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543720. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 9.93D+02 2.90D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.78D+02 3.52D+00. 150 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.84D-01 6.60D-02. 150 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 9.72D-05 8.41D-04. 63 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.87D-09 6.33D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.14D-13 4.45D-08. 1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.15D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 667 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.822 51.437 186.853 -3.296 -7.968 159.809 618.414 165.579 341.991 -35.503 -38.342 307.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3923.400S 2017-10-22T14:53:21.000+02:00 -18.79377 -18.75405 -10.02622 -9.90814 -9.90732 -9.90594 -9.90384 -9.90327 -9.90318 -9.89981 -9.89689 -9.89614 -9.89581 -9.89307 -9.89066 -9.88824 -9.88744 -9.88444 -9.88425 -9.87917 -1.00084 -0.92079 -0.74713 -0.73667 -0.72817 -0.71597 -0.70009 -0.68056 -0.65976 -0.63779 -0.61245 -0.59454 -0.56183 -0.54526 -0.52682 -0.51282 -0.50912 -0.49939 -0.49314 -0.48368 -0.43893 -0.43023 -0.42224 -0.41590 -0.41452 -0.40410 -0.39829 -0.39104 -0.38035 -0.37716 -0.36707 -0.36341 -0.36304 -0.35337 -0.34864 -0.33458 -0.33122 -0.32791 -0.32416 -0.31841 -0.31097 -0.30831 -0.30491 -0.30284 -0.29574 -0.29405 -0.28815 -0.28270 -0.27734 -0.27455 -0.27412 -0.27262 -0.26649 -0.26038 -0.24157 -0.21985 -0.17789 -0.07428 -0.04153 0.00372 0.03350 0.07017 0.08717 0.08821 0.08936 0.09169 0.09862 0.10371 0.10747 0.11494 0.11952 0.12091 0.12693 0.13625 0.13841 0.14579 0.14634 0.15039 0.15390 0.15681 0.16023 0.16314 0.16342 0.16589 0.16745 0.17250 0.17668 0.17994 0.18111 0.18497 0.18609 0.19212 0.19395 0.19543 0.20372 0.21321 0.21783 0.22000 0.22865 0.23545 0.23642 0.24282 0.24694 0.24995 0.25675 0.26148 0.27031 0.27786 0.28095 0.28521 0.28891 0.29143 0.29373 0.30635 0.31028 0.31576 0.31865 0.32340 0.32618 0.33288 0.33485 0.33734 0.34908 0.35044 0.35704 0.36349 0.36620 0.37687 0.37818 0.39086 0.39589 0.40579 0.41209 0.41727 0.42475 0.42748 0.43432 0.43872 0.44119 0.44446 0.45525 0.46236 0.46569 0.47471 0.48465 0.48994 0.49300 0.50115 0.51117 0.51925 0.52720 0.53128 0.53867 0.55590 0.57491 0.58506 0.58914 0.62008 0.62789 0.64129 0.65249 0.66450 0.68310 0.70976 0.71093 0.72778 0.76410 0.77776 0.80495 0.81749 0.84058 0.85212 0.86379 0.87993 0.89636 0.90238 0.91404 0.93315 0.94379 0.95048 0.96079 0.97376 0.98923 0.99947 1.00267 1.00782 1.01094 1.02388 1.03660 1.03799 1.08251 1.08437 1.08853 1.12120 1.12600 1.13369 1.13776 1.14039 1.14856 1.15751 1.16058 1.18170 1.18782 1.21237 1.21837 1.23417 1.27174 1.28215 1.30465 1.32246 1.33327 1.35673 1.37858 1.39241 1.40063 1.41257 1.47214 1.47804 1.68827 1.72647 22.37622 22.39634 22.45694 22.50145 22.51621 22.54183 22.58128 22.59348 22.63148 22.63872 22.65324 22.66727 22.67063 22.67865 22.68782 22.71173 22.75507 22.77045 41.50188 41.56113 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 O O 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 -0.425899 -0.261141 -0.371301 -0.386287 -0.402128 -0.392511 -0.485370 -0.489022 -0.338884 -0.367538 -0.357735 -0.465280 -0.190180 -0.693740 0.209554 -0.177124 -0.187731 -0.257348 -0.271593 -0.272418 0.227850 0.189864 0.228966 0.190642 0.199308 0.198764 0.199528 0.220918 0.202309 0.217283 0.235033 0.249131 0.185944 0.188472 0.208502 0.194342 0.196772 0.195676 0.206394 0.201449 0.221614 0.209750 0.209866 0.216367 0.228396 0.241098 0.229067 0.230154 0.263155 0.397061 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 O O C C C C C C C C C C C C C C C C C C -0.028838 -0.261141 0.046412 0.033322 -0.004056 0.027935 -0.065778 -0.004858 0.035532 0.035306 0.034713 -0.057436 0.031433 -0.057757 0.209554 0.051272 0.053367 -0.028281 -0.041440 -0.009262 0.00000 7.28581908e-02 2.10724638e-01 -5.10889168e-01 3.74822108e+02 5.14370825e+01 1.86852559e+02 -3.29647393e+00 -7.96768944e+00 1.59808677e+02 -0.0010 -0.0007 0.0019 2.2719 4.0952 14.9718 17.3586 25.5479 32.1920 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2935 25.4853 32.0193 41.8359 50.0992 57.4812 61.7710 77.4615 92.1303 103.6811 115.7698 122.7724 143.5737 154.4186 169.6692 173.1539 193.6089 200.9894 228.1508 233.8124 243.9288 272.6744 284.0910 298.4291 349.0776 359.0741 370.7372 394.8433 420.5495 467.3281 474.9925 510.8921 535.3233 542.9596 565.5808 615.1944 689.6488 719.7060 724.0185 749.8754 767.4314 789.7148 812.4933 832.0743 834.1355 846.7872 868.5169 889.6387 900.3114 918.0250 923.5160 930.9690 948.1206 969.1275 972.6256 996.8405 1016.1839 1019.2050 1024.5792 1048.2817 1055.8767 1074.4274 1076.3515 1081.9165 1102.6729 1108.1884 1114.6913 1119.5647 1147.4582 1149.7109 1168.0496 1184.4491 1191.5681 1201.4678 1221.6995 1228.0430 1236.6491 1250.7379 1269.7475 1271.8488 1277.0098 1278.1057 1282.3334 1287.8794 1289.5708 1294.1411 1296.8311 1303.3304 1313.4359 1327.2595 1335.5914 1341.8405 1347.7510 1351.6724 1360.6585 1364.7125 1370.6479 1388.8653 1449.4271 1457.0214 1459.1438 1462.2693 1463.7889 1469.0187 1469.9832 1473.3285 1476.9067 1479.4149 1481.7943 1487.4263 1592.2583 1638.3615 1646.7337 1657.7496 2946.2082 2952.8237 2956.9719 2963.1944 2965.1339 2971.6172 2972.3719 2973.5034 2975.3433 2985.1731 2992.2668 3002.4612 3008.1685 3011.3970 3021.9685 3022.6312 3039.8360 3041.7182 3043.2082 3054.3548 3069.0699 3069.4876 3070.2776 3071.6190 3075.4071 3078.3880 3082.9131 3088.9095 3095.3120 3368.3759 4.5519 4.3871 4.5541 1.6202 5.6250 4.8393 3.8119 4.4944 3.1100 2.6805 3.2846 2.4358 2.1364 3.0120 2.7764 2.4903 3.1531 3.7224 1.1559 2.3752 2.3765 2.2334 2.4172 2.2176 2.5144 3.3907 2.8164 2.8528 2.8272 3.2783 2.8714 2.7368 2.9557 2.9230 2.9921 2.2138 1.3639 1.3523 1.0689 1.1406 1.6320 1.6544 1.5379 2.6764 1.6584 1.6160 2.0886 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