Gaussian 09 GINC-KIMIK2063 CBGUSER 000188653 EM64L-G09RevD.01 25-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:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4528.inp" -scrdir="/scratch/" chk=000188653.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 000188653 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.4787 1.4728 1.4355 1.4541 1.5595 1.555 1.5305 1.5763 1.5519 1.5013 1.551 1.1031 1.0982 1.0989 1.5474 1.0978 1.1009 1.0988 1.104 1.5317 1.5317 1.1219 1.0984 1.0987 1.098 1.0962 1.0948 1.0958 1.0946 1.094 1.1008 1.5048 1.105 1.1056 1.411 1.402 1.4044 1.4939 1.3968 1.0893 1.3962 1.0882 1.0962 1.1066 1.0979 1.3979 1.0874 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 98.0254 114.1271 100.6998 101.4344 108.1466 108.8778 116.1849 118.8157 99.1898 102.2416 109.4867 109.0364 116.3297 117.9341 106.1238 112.3697 110.2969 102.5226 112.3219 112.8099 102.3789 111.4436 112.3024 111.7476 111.5331 107.4851 102.6347 112.3578 110.9344 112.435 111.3176 107.2216 102.6542 111.4291 111.0563 111.8384 112.4482 107.461 110.5336 111.0884 107.235 111.3396 108.8144 107.6725 111.505 111.314 111.0359 106.4878 108.2204 108.0846 110.8245 111.7663 111.7293 107.4609 107.1299 107.7009 112.206 111.3483 110.2038 107.7184 107.2726 107.9001 105.3444 108.5492 108.8463 112.7567 111.781 109.3831 121.3429 118.942 119.7129 119.2259 121.0095 119.7645 120.5839 119.9077 119.5081 120.6036 119.7205 119.6756 112.7799 110.5895 111.1797 107.1448 107.5169 107.3807 119.7681 120.0465 120.1849 120.0991 119.8927 120.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 46 -57.2108 54.7616 -179.5214 57.9353 -53.9777 -179.7988 -165.9096 82.8032 -44.0086 178.9157 57.9067 -61.0687 32.6969 -86.8908 152.4447 -73.434 166.9784 46.3138 149.1918 29.6042 -91.0604 -34.3141 -155.318 84.675 71.3116 -49.6923 -169.6993 -152.6036 86.3925 -33.6145 179.1943 -56.6864 60.7197 66.9294 -168.9513 -51.5452 -66.0718 58.0474 175.4536 -154.4168 -36.3808 84.9839 -47.9752 70.0608 -168.5745 88.3829 -153.5811 -32.2163 31.92 -87.9269 152.304 -72.4236 167.7295 47.9604 152.0133 32.1664 -87.6027 -53.8542 64.9079 -174.6243 57.5 176.2621 -63.2701 -170.0989 -51.3369 69.1309 115.6962 -124.9291 -4.5875 2.178 121.5528 -118.1056 -118.8518 0.523 120.8646 1.5464 121.1087 -117.8718 122.4974 -117.9404 3.0791 -117.174 2.3883 123.4077 -179.0634 -59.2258 61.5424 56.9617 176.7993 -62.4325 -61.5557 58.2818 179.05 -70.3362 168.834 49.133 53.3239 -67.5058 172.7932 172.5244 51.6946 -68.0064 64.4634 -116.0748 -177.3185 2.1433 -53.5951 125.8667 178.5882 -1.2886 -0.8695 179.2537 -178.5219 1.6809 0.9489 -178.8484 0.3 -179.8727 -179.8217 0.0056 -162.835 -42.8811 76.3135 17.2889 137.2428 -103.5626 -0.4443 179.8257 179.3538 -0.3763 0.2038 -179.9873 -179.6235 0.1853 -0.135 -179.9436 179.5947 -0.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13275 LenP2D= 42051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.88D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00260 0.00333 0.00348 0.00397 0.00488 0.00688 0.00753 0.01073 0.01237 0.01486 0.01721 0.02048 0.02079 0.02094 0.02116 0.02125 0.02132 0.02146 0.02275 0.02605 0.03480 0.03506 0.03592 0.03752 0.04106 0.04414 0.04808 0.04946 0.05120 0.05245 0.05399 0.05434 0.05508 0.05592 0.05606 0.05663 0.05769 0.05801 0.05919 0.06609 0.06638 0.06692 0.06732 0.06963 0.07170 0.07203 0.07447 0.08051 0.08465 0.08850 0.09759 0.11174 0.11375 0.11814 0.12303 0.14044 0.14386 0.15428 0.15895 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16026 0.16059 0.16139 0.16181 0.17078 0.17297 0.18485 0.21993 0.22507 0.22623 0.23276 0.24490 0.24877 0.24942 0.25164 0.25291 0.25405 0.26760 0.27699 0.27923 0.29252 0.29404 0.29520 0.29845 0.31158 0.31424 0.32169 0.32504 0.32966 0.33092 0.33218 0.33293 0.33417 0.33515 0.33606 0.33677 0.33829 0.33831 0.33862 0.33886 0.33907 0.33922 0.34011 0.34036 0.34121 0.34132 0.34267 0.34284 0.34349 0.34638 0.34910 0.34995 0.35066 0.35166 0.36930 0.40469 0.41520 0.43337 0.45330 0.45721 0.46332 0.47549 RFO step: Lambda=-6.02960666D-08. 1 2 0.00126787 0.00000071 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.85696 2.83224 2.77326 2.80058 2.95031 2.95161 2.90685 2.95620 2.94014 2.86936 2.96336 2.09969 2.08719 2.08830 2.96166 2.08684 2.08411 2.08515 2.08193 2.92658 2.92271 2.09866 2.08766 2.08625 2.08711 2.08873 2.08925 2.09066 2.09066 2.08966 2.08450 2.85904 2.09939 2.10157 2.69903 2.67492 2.67705 2.87019 2.66971 2.07311 2.67200 2.07262 2.08477 2.08765 2.09441 2.66844 2.07019 2.07108 1.68643 1.96392 1.75853 1.77843 1.90891 1.89230 2.01812 2.06665 1.75185 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1.89014 1.89343 1.89446 1.92421 1.95417 1.93735 1.88114 1.87782 1.88649 1.94704 1.92297 1.93051 1.87469 1.88982 1.89713 1.90080 1.90510 1.90325 1.92937 1.93899 1.88592 2.11091 2.08405 2.08823 2.06919 2.11512 2.09887 2.11603 2.07781 2.08933 2.12020 2.07656 2.08643 1.93994 1.93222 1.94571 1.89686 1.87662 1.86989 2.08232 2.09886 2.10201 2.09040 2.09391 2.09888 -0.99580 0.95271 -3.12944 0.99946 -0.95816 3.13810 -2.92336 1.35299 -0.83555 -3.12288 1.05238 -1.00434 0.59668 -1.48056 2.67978 -1.26260 2.94335 0.82051 2.65192 0.57468 -1.54816 -0.58516 -2.69145 1.48655 1.26042 -0.84587 -2.95106 -2.67875 1.49815 -0.60704 3.11475 -0.97882 1.07030 1.14520 -2.94837 -0.89926 -1.14365 1.04597 3.09508 -2.76283 -0.62255 1.43294 -0.89486 1.24542 -2.98228 1.44418 -2.69871 -0.64323 0.59528 -1.46858 2.71221 -1.24879 2.97054 0.86814 2.70755 0.64369 -1.45871 -0.98629 1.11233 -3.07822 0.98859 3.08720 -1.10335 -3.02121 -0.92260 1.17004 2.08414 -2.14060 -0.01717 0.01219 2.07063 -2.08912 -2.02459 0.03386 2.15729 -0.00181 2.03914 -2.09755 2.09777 -2.14446 0.00203 -2.06955 -0.02860 2.11789 -3.09025 -0.99612 1.11386 0.98856 3.08269 -1.09051 -1.06816 1.02597 3.13595 -1.20847 2.99416 0.89619 0.97899 -1.10156 3.08365 3.04149 0.96094 -1.13703 1.26993 -1.87233 -2.92031 0.22062 -0.82667 2.31426 -3.13835 0.00241 0.00391 -3.13852 -3.14088 0.00844 0.00005 -3.13381 -0.00554 3.13726 3.13688 -0.00351 -3.03353 -0.92356 1.15621 0.10722 2.21719 -1.98622 -0.00251 -3.14117 3.13130 -0.00737 0.00314 -3.14002 -3.13967 0.00036 0.00094 -3.13909 3.13960 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.006540 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313787e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 3 4 5 13 6 7 9 5 8 10 6 21 22 23 8 24 25 26 27 11 12 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 18 19 40 20 41 42 43 44 20 45 46 1.5118 1.4988 1.4675 1.482 1.5612 1.5619 1.5382 1.5644 1.5559 1.5184 1.5681 1.1111 1.1045 1.1051 1.5672 1.1043 1.1029 1.1034 1.1017 1.5487 1.5466 1.1106 1.1047 1.104 1.1044 1.1053 1.1056 1.1063 1.1063 1.1058 1.1031 1.5129 1.111 1.1121 1.4283 1.4155 1.4166 1.5188 1.4128 1.097 1.414 1.0968 1.1032 1.1047 1.1083 1.4121 1.0955 1.096 -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 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 3 5 1 1 1 6 6 7 1 1 1 5 5 8 2 2 2 4 4 6 3 3 3 5 5 22 3 3 3 8 8 24 4 4 4 7 7 26 3 3 3 11 11 12 4 4 4 29 29 30 9 9 9 32 32 33 9 9 9 35 35 36 2 2 2 14 14 38 13 13 15 14 14 17 14 14 19 15 15 20 15 15 15 42 42 43 16 16 20 17 17 19 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 4 13 6 7 9 7 9 9 5 8 10 8 10 10 4 6 21 6 21 21 5 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 18 18 19 40 40 20 41 41 42 43 44 43 44 44 20 45 45 19 46 46 96.6254 112.5245 100.7565 101.8966 109.3724 108.4207 115.6295 118.4103 100.3737 102.3677 110.5895 108.8913 115.593 116.9451 109.3304 115.0212 109.2859 102.7698 109.3233 110.8426 102.364 110.2242 112.5931 111.7568 111.0878 108.7513 102.623 111.8298 110.8145 112.3879 111.1333 108.0436 102.6112 109.428 111.3582 111.2864 113.1138 108.9054 110.9703 112.7173 106.0092 111.1967 108.1001 107.5461 110.8322 110.7733 109.8461 108.292 108.4847 108.5425 110.2535 111.9672 111.0016 107.7785 107.5896 108.0862 111.5598 110.1821 110.6117 107.4103 108.2749 108.6945 108.8989 109.156 109.0414 110.55 111.0984 108.0612 120.9432 119.4074 119.6494 118.555 121.1842 120.2608 121.2383 119.0483 119.7119 121.4781 118.9781 119.5437 111.1523 110.7052 111.4949 108.6733 107.5247 107.1299 119.3069 120.2578 120.4351 119.7716 119.9722 120.2561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 4 4 4 3 3 3 13 13 13 5 5 5 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 4 4 4 21 21 21 3 3 3 24 24 24 25 25 25 3 3 3 12 12 12 28 28 28 3 3 3 11 11 11 28 28 28 2 2 38 38 39 39 13 13 16 16 13 13 15 15 14 14 18 18 14 14 14 17 17 17 14 14 40 40 15 15 41 41 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 7 9 5 8 10 4 6 21 14 38 39 5 22 23 5 22 23 5 22 23 8 24 25 8 24 25 8 24 25 11 12 28 11 12 28 11 12 28 2 6 21 2 6 21 2 6 21 7 26 27 7 26 27 7 26 27 29 30 31 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 15 16 17 18 17 18 19 40 19 40 20 41 20 41 42 43 44 42 43 44 20 45 20 45 19 46 19 46 17 46 17 -57.0594 54.5776 -179.3022 57.2583 -54.8967 179.7983 -167.4629 77.5614 -47.8417 -178.9326 60.2902 -57.5558 34.2017 -84.8211 153.5538 -72.3235 168.6537 47.0287 151.9524 32.9297 -88.6954 -33.5157 -154.1907 85.1958 72.2199 -48.4551 -169.0686 -153.4736 85.8515 -34.762 178.4989 -56.0333 61.3627 65.6617 -168.8705 -51.4745 -65.4841 59.9837 177.3797 -158.2709 -35.6489 82.131 -51.2461 71.3758 -170.8442 82.7765 -154.6015 -36.8216 34.1091 -84.1446 155.4024 -71.5478 170.1984 49.7454 155.1286 36.8748 -83.5782 -56.5509 63.681 -176.4178 56.6036 176.8355 -63.2633 -173.142 -52.9101 66.9911 119.3856 -122.6755 -1.0167 0.6774 118.6163 -119.7249 -116.0235 1.9154 123.5742 -0.112 116.8223 -120.1959 120.1778 -122.8879 0.0939 -118.5994 -1.6651 121.3167 -177.0506 -57.0655 63.8264 56.6344 176.6195 -62.4886 -61.2014 58.7837 179.6756 -69.2582 171.5325 51.3278 56.0868 -63.1225 176.6728 174.2576 55.0483 -65.1564 72.8089 -107.2217 -167.2737 12.6958 -47.3044 132.665 -179.8149 0.1261 0.2157 -179.8433 -179.9646 0.4734 0.0052 -179.5568 -0.3091 179.7604 179.7493 -0.1812 -173.824 -52.9434 66.2173 6.116 126.9966 -113.8427 -0.1402 -179.9715 179.4189 -0.4124 0.1774 -179.9114 -179.8925 0.0187 0.0502 -179.8608 179.8812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.537906 0.000000 1.478668 3.427637 0.000000 1.472760 2.408739 2.227904 0.000000 2.322738 1.435498 2.423752 1.576260 0.000000 2.339790 2.482132 1.559459 2.439345 1.551008 0.000000 2.348653 3.429991 1.555006 2.419735 2.987524 2.533605 0.000000 2.355148 2.738810 2.421820 1.551917 2.547313 2.963116 1.547420 0.000000 2.436955 4.877446 1.530545 3.626816 3.787739 2.623155 2.656107 3.820605 0.000000 2.428594 3.252890 3.611631 1.501296 2.614895 3.794790 3.782267 2.616339 4.848165 0.000000 3.801968 5.441096 2.516608 4.741834 4.612393 3.168265 3.204014 4.633999 1.531714 6.113687 0.000000 2.876419 5.916523 2.525032 4.185956 4.828514 3.949488 3.139004 4.208775 1.531723 5.160989 2.529791 0.000000 4.730888 1.454113 4.501870 3.747199 2.425197 3.194794 4.688292 4.176628 5.800943 4.449947 6.172657 7.020437 0.000000 5.886187 2.353097 5.608902 4.726534 3.684189 4.451350 5.434358 4.789881 6.972259 5.321889 7.221359 8.122135 1.504837 0.000000 6.303484 2.974001 5.780338 5.202484 4.334634 4.795233 5.304122 4.843890 7.097240 5.999588 7.122822 8.200866 2.542493 1.410974 0.000000 6.877072 3.402794 6.801420 5.621189 4.660653 5.642257 6.656644 5.817084 8.195964 5.900142 8.546864 9.309839 2.504387 1.401969 2.432552 0.000000 7.585336 4.265375 7.090166 6.411474 5.669060 6.181872 6.458224 5.919408 8.415138 7.083598 8.389420 9.457178 3.820252 2.428592 1.404365 2.791625 0.000000 5.735493 2.992803 4.925019 4.876336 4.090543 4.102890 4.345357 4.280724 6.104298 5.972356 5.925527 7.199751 2.963492 2.528709 1.493887 3.808971 2.507379 0.000000 8.064314 4.574519 7.939172 6.753441 5.920119 6.855180 7.602800 6.735815 9.353724 6.999493 9.620116 10.426594 3.796997 2.430943 2.812202 1.396844 2.420975 4.305979 0.000000 8.374504 4.921172 8.062575 7.095606 6.343358 7.082046 7.514705 6.778746 9.448471 7.527901 9.548062 10.490799 4.308558 2.804238 2.432700 2.417497 1.396193 3.795232 1.397913 0.000000 2.805405 2.091882 3.193511 2.241010 1.103069 2.224615 4.009178 3.519250 4.350452 2.758606 5.264558 5.398978 2.583949 3.976015 4.900639 4.719012 6.212283 4.881294 6.069349 6.707073 0.000000 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6.091676 7.583356 2.992649 2.567747 1.518841 3.859473 2.546037 0.000000 8.240547 4.633931 8.105908 6.926688 6.002298 6.951976 7.845561 7.016591 9.492903 7.116636 9.733787 10.660037 3.839060 2.464480 2.854902 1.412750 2.444598 4.373627 0.000000 8.644440 5.035419 8.304481 7.361338 6.474805 7.220483 7.855180 7.173040 9.653380 7.751412 9.708599 10.814152 4.350747 2.838103 2.469417 2.437783 1.413960 3.855858 1.412076 0.000000 2.774512 2.113143 3.173847 2.198200 1.111109 2.221152 3.988118 3.499553 4.348342 2.715373 5.268993 5.425451 2.611031 4.034114 5.016156 4.745621 6.326773 5.046268 6.124734 6.803495 0.000000 2.820256 3.323334 2.202176 3.205758 2.227772 1.104494 3.495544 3.999735 2.718190 4.391092 3.240734 4.163289 3.633109 5.056363 5.582657 6.154842 6.999289 4.994424 7.467382 7.830009 2.373161 0.000000 3.332301 2.603733 2.232562 3.208409 2.219749 1.105083 2.706097 3.322099 3.150974 4.625054 3.182319 4.556501 3.028020 4.124400 4.256524 5.436706 5.640578 3.392121 6.580188 6.662996 2.983338 1.796061 0.000000 3.344783 3.538335 2.223034 3.213098 3.332146 2.703983 1.104310 2.234757 3.161439 4.642335 3.201754 3.907267 4.593395 5.293046 5.060485 6.574794 6.210712 4.010218 7.498140 7.337257 4.405603 3.692451 2.406770 0.000000 2.850999 4.594104 2.209104 3.189016 3.994341 3.499137 1.102865 2.217865 2.795444 4.391464 3.335194 2.790073 5.865692 6.704938 6.650766 7.868799 7.783886 5.737764 8.849159 8.808431 4.942802 4.347230 3.702045 1.786136 0.000000 2.819617 3.804011 3.182220 2.186381 3.494379 3.989857 2.220217 1.103412 4.400669 2.734664 5.325269 4.470670 5.282566 5.958667 6.167594 6.811306 7.169522 5.766940 7.736883 7.895381 4.334377 4.947872 4.392752 2.990700 2.365632 0.000000 3.334270 2.399175 3.222412 2.209749 2.711103 3.339052 2.241794 1.101708 4.681585 3.093701 5.287029 5.278423 3.805397 4.280609 4.380597 5.227455 5.388871 4.041748 6.105489 6.172768 3.708952 4.412194 3.398610 2.420348 2.985933 1.794165 0.000000 2.686657 5.214920 2.131154 3.960299 3.912858 2.756568 3.557091 4.517469 1.110565 5.080135 2.168049 2.158949 5.898790 7.271174 7.648692 8.400202 9.043739 6.827026 9.688746 9.973319 4.162782 2.414032 3.453556 4.071934 3.817125 5.108918 5.341319 0.000000 2.717194 3.715674 4.025677 2.172347 2.854079 4.026986 4.549514 3.560669 5.133018 1.104740 6.471168 5.558824 4.690118 5.804761 6.784707 6.212714 7.928672 6.919821 7.456380 8.232340 2.524217 4.330704 4.956662 5.380336 5.138483 3.758632 4.066447 5.033594 0.000000 2.772877 4.211910 4.055300 2.171043 3.556715 4.567791 4.035165 2.846128 5.190271 1.103997 6.522699 5.244444 5.517573 6.418861 7.133612 6.919773 8.181336 7.126362 8.005564 8.581121 3.756249 5.169820 5.377725 4.969233 4.338403 2.521013 3.469223 5.422971 1.790208 0.000000 3.437370 3.032454 4.407096 2.159632 2.889867 4.320051 4.348936 2.937348 5.804437 1.104449 6.940427 6.279588 4.179348 4.905904 5.766976 5.225587 6.734178 6.063641 6.290872 6.972948 2.998047 4.966803 4.956138 4.999523 5.002751 3.070757 3.018076 5.990179 1.792748 1.792795 0.000000 4.673967 6.587446 3.503259 5.745439 5.627216 4.150694 4.238284 5.693696 2.192089 7.094663 1.105311 2.777154 7.182422 8.325979 8.292249 9.639863 9.592966 7.100456 10.776820 10.752976 6.160186 4.025852 4.206528 4.260687 4.192328 6.268718 6.361454 2.513301 7.285398 7.361390 7.901997 0.000000 4.191309 5.157260 2.797676 4.899288 4.392392 2.832458 3.557774 4.892836 2.213978 6.349288 1.105583 3.527075 5.568367 6.660760 6.612304 7.994049 7.924601 5.446566 9.108108 9.074703 4.970225 2.766751 2.608153 3.324110 3.959833 5.714432 5.336863 2.523339 6.571430 6.842754 6.987992 1.786135 0.000000 4.226477 5.650042 2.837182 4.962640 4.958442 3.607133 2.933237 4.491486 2.202378 6.411437 1.106328 2.835869 6.408119 7.355354 7.137791 8.709988 8.356140 5.871148 9.731672 9.571397 5.759163 3.960752 3.422151 2.713088 2.863518 5.065100 5.023916 3.099454 6.854902 6.653181 7.078023 1.784586 1.790452 0.000000 3.457585 6.278816 2.919968 4.550961 5.289570 4.415243 2.985715 4.172559 2.207619 5.625793 2.793126 1.106332 7.407256 8.477937 8.520649 9.669554 9.751001 7.510765 10.769358 10.803473 5.981456 4.810337 4.812476 3.598580 2.249424 4.219274 5.104042 3.095630 6.058070 5.454459 6.506248 3.082921 3.834344 2.624718 0.000000 3.914850 7.036607 3.516420 5.307567 5.819811 4.785359 4.250776 5.392060 2.189738 6.297683 2.828017 1.105800 7.979389 9.230568 9.423755 10.402874 10.746879 8.440094 11.614431 11.768278 6.251832 4.770162 5.328219 4.855129 3.817017 5.568467 6.366224 2.461742 6.432141 6.219004 7.294852 2.599173 3.825063 3.236445 1.782937 0.000000 2.544952 6.033587 2.764824 3.927613 4.787665 4.188704 3.423201 4.138983 2.193167 4.696011 3.514522 1.103068 7.156498 8.396618 8.735870 9.442955 10.036785 7.963500 10.659703 10.926661 5.200345 4.379758 4.949981 4.339722 3.041160 4.153286 5.210865 2.533841 4.871837 4.491561 5.727135 3.807973 4.377905 3.826908 1.790553 1.794848 0.000000 4.997408 2.123928 5.011661 4.054467 2.707555 3.660761 5.448121 4.862033 6.239713 4.436978 6.751964 7.497111 1.110952 2.168690 3.467587 2.617109 4.608049 4.074138 4.025077 4.838955 2.389576 3.843475 3.736620 5.440837 6.530300 5.785748 4.505169 6.134173 4.401148 5.529221 4.118536 7.698788 6.151112 7.114554 7.921861 8.330788 7.430896 0.000000 4.880240 2.123325 4.350616 4.179613 2.684666 2.867427 4.726466 4.619168 5.430498 5.101201 5.566004 6.834705 1.112101 2.176486 2.804195 3.336837 4.160519 2.793954 4.546426 4.873290 2.886466 3.114455 2.461183 4.424008 5.821390 5.689775 4.249788 5.454928 5.258181 6.115515 4.991724 6.512514 4.815836 5.855029 7.169525 7.614498 7.030434 1.799185 0.000000 6.905545 3.593685 7.023671 5.672941 4.662935 5.804773 7.110736 6.214899 8.383064 5.682537 8.868643 9.550401 2.714900 2.171438 3.448019 1.097043 3.902700 4.736675 2.176165 3.432293 4.459521 6.143904 5.734689 7.015526 8.159068 6.969353 5.552424 8.386771 5.768796 6.676302 4.942335 9.871096 8.278143 9.076500 9.848442 10.463687 9.421198 2.341506 3.602335 0.000000 8.493828 5.180778 7.821616 7.378126 6.545346 6.886417 7.169572 6.838220 9.028082 8.121947 8.790151 10.165254 4.726927 3.438375 2.171469 3.902476 1.096783 2.736189 3.435959 2.175220 7.153297 7.592362 6.083180 6.407217 8.022966 7.592410 5.830508 9.512937 8.754340 8.869307 7.528733 9.797916 8.166281 8.472359 10.000550 11.075202 10.467502 5.581260 4.901438 4.999475 0.000000 6.930000 4.230653 5.974666 6.100420 5.287277 5.176641 5.324188 5.427143 7.000871 7.192742 6.574604 8.142513 4.079611 3.479692 2.175598 4.632521 2.640737 1.103210 4.872473 4.052656 6.091750 5.916801 4.218239 4.404563 6.133247 6.285717 4.604213 7.569737 7.854992 7.895027 6.898419 7.548071 5.972484 6.196205 7.941544 8.983725 8.593815 5.155740 3.881937 5.601395 2.366914 0.000000 5.155095 2.606009 4.297956 4.315947 3.543749 3.519597 3.727193 3.746241 5.473126 5.463801 5.329294 6.609725 2.862844 2.838341 2.171131 4.185275 3.311907 1.104737 4.881649 4.528183 4.431679 4.377297 2.695882 2.967681 4.658642 4.695637 3.014675 6.022102 6.118355 6.180021 5.278208 6.386763 4.827363 5.067318 6.501796 7.514132 6.953920 3.969213 2.763323 4.929974 3.564001 1.793862 0.000000 6.207743 3.568598 5.219577 5.549484 4.393410 4.094696 5.045951 5.288889 6.144272 6.714037 5.729553 7.490341 3.053006 2.939335 2.183771 4.256331 3.247189 1.108313 4.892039 4.482503 5.022754 4.593299 3.105974 4.242005 5.999022 6.317207 4.684239 6.497065 7.163782 7.559310 6.559174 6.662988 4.931664 5.637264 7.519664 8.248630 7.952238 4.053250 2.460691 5.033771 3.447392 1.783755 1.780468 0.000000 9.028367 5.496479 9.012878 7.683614 6.811188 7.862131 8.785126 7.857708 10.418342 7.697785 10.731916 11.562304 4.709259 3.454621 3.950388 2.180755 3.441101 5.469125 1.095498 2.182041 6.820572 8.334887 7.566543 8.501101 9.781038 8.515647 6.965304 10.568823 7.970017 8.568217 6.802264 11.772511 10.114149 10.760305 11.700069 12.523229 11.497733 4.700166 5.466430 2.508518 4.345108 5.947661 5.956982 5.967356 0.000000 9.680415 6.095444 9.331572 8.375175 7.545397 8.284291 8.802208 8.107437 10.679985 8.724553 10.692966 11.816722 5.446712 3.934035 3.457108 3.435070 2.179168 4.724695 2.180517 1.095966 7.886539 8.910417 7.696399 8.248619 9.717024 8.772950 7.071871 11.032739 9.233883 9.511727 7.901308 11.735398 10.062209 10.502549 11.757916 12.778777 11.938256 5.913917 5.948984 4.343245 2.502296 4.725812 5.437702 5.364202 2.519235 0.000000 0.7325703 0.1642096 0.1486190 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= 245 245 246 247 247 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13165 LenP2D= 41540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.372976492876 -850.516131979286 -0.143155486411 -850.788017187171 -0.271885207884 -850.792821228064 -0.004804040893 -850.799589503227 -0.006768275163 -850.799767460596 -0.000177957369 -850.799780813409 -0.000013352813 -850.799785471844 -0.000004658436 -850.800197991890 -0.000412520045 -850.800205772715 -0.000007780825 -850.800205360376 0.000000412339 -850.800205869100 -0.000000508724 -850.800205875225 -0.000000006125 -850.800205875451 -0.000000000226 -850.800205875459 -0.000000000008 -850.800205875466 -0.000000000007 -850.800205875 16 8.472093252148e+02 -5.255829071446e+03 1.920124237725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45313132e-01 4.35971233e-01 -3.16045958e-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 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 0.015940697 -0.011498048 -0.002195331 -0.007038538 -0.007875732 0.006865402 0.001075712 0.003687430 -0.005408130 0.000291815 0.001303638 -0.008460181 0.004002784 0.001603976 0.015196144 0.004839450 0.004306975 -0.003641245 0.003464637 0.007816925 0.001834936 -0.011931972 -0.002121905 0.003358408 0.000390784 -0.001376134 -0.004439721 -0.001535835 -0.008596196 0.001326182 0.001067400 0.003036419 -0.002940067 0.003090360 -0.008296860 0.000617293 -0.000894017 0.001836615 0.005747444 -0.000465819 -0.003265939 -0.012182296 0.001141409 0.003985066 0.003713431 0.000203899 -0.003289802 -0.004183160 0.001207452 0.001826081 0.002538417 0.014787774 0.003138259 0.004023096 -0.008093947 -0.006791128 -0.001085837 -0.011015469 0.000207266 0.004340425 0.002683071 -0.004129367 -0.002281677 0.004319124 -0.000162045 -0.003204529 -0.003328363 0.001923645 0.001248906 -0.002537729 0.003702249 -0.000404500 0.001585875 -0.000532200 0.000153342 0.002952321 -0.003515592 0.000084368 0.001330565 -0.000963986 -0.000316963 -0.003276097 0.001777648 0.006325110 0.000191160 -0.000041412 -0.005046862 0.001778067 0.000232331 0.004176503 -0.004123871 -0.000544557 0.000923401 0.005300126 0.002312414 -0.001932318 -0.005209446 0.002307240 -0.004672492 -0.001507202 0.001283504 0.006688003 -0.000737296 0.004264564 0.006157256 0.006023571 0.003676114 -0.003016698 0.000315609 -0.001902338 -0.000454567 -0.004007839 -0.000473263 -0.003981529 -0.000358895 0.003538728 -0.004492094 0.001324025 -0.003248192 -0.003630035 0.000348269 0.004151071 0.003608626 -0.003814733 0.002896318 0.003419506 -0.002361712 0.001745820 -0.001143867 0.001493547 0.005325717 -0.004702729 -0.004348007 -0.003593623 -0.000830388 -0.004562714 0.000332306 0.002301017 0.015940697 0.004619841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -850.809963582984 -850.809975497495 -0.000011914511 -850.810517999304 -0.000542501809 -850.810521881439 -0.000003882135 -850.810521989009 -0.000000107570 -850.810524180960 -0.000002191951 -850.810524229502 -0.000000048542 -850.810524230225 -0.000000000723 -850.810524230360 -0.000000000134 -850.810524230379 -0.000000000019 -850.810524230 10 8.463510277831e+02 -5.198285724123e+03 1.891870120360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761648 -18.747022 -9.946101 -9.945445 -9.944904 -9.944340 -9.915387 -9.910473 -9.904945 -9.904167 -9.903059 -9.901357 -9.899952 -9.892009 -9.889293 -9.887749 -9.883225 -9.882187 -9.878745 -9.871610 -0.938420 -0.922097 -0.779021 -0.730111 -0.717194 -0.698802 -0.688698 -0.676138 -0.667005 -0.626655 -0.609262 -0.606808 -0.591033 -0.545664 -0.538344 -0.534675 -0.514059 -0.489972 -0.472949 -0.449918 -0.442093 -0.432867 -0.426100 -0.417084 -0.402575 -0.393543 -0.384433 -0.376302 -0.373923 -0.369800 -0.364740 -0.360585 -0.358248 -0.354160 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57.404731 57.406738 57.402166 57.399590 57.397189 57.400474 57.389850 57.392486 57.388306 57.387714 57.384600 57.387081 57.383965 105.844643 105.840210 8.463510277831D+02 PT5567.100S 2017-10-25T08:49:49.000+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 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 -0.329352 -0.286945 0.532695 0.373862 -0.088242 -0.601297 -0.568686 -0.528426 -0.182342 -0.833612 -0.744629 -0.746644 -0.427213 0.390973 0.328860 -0.460463 -0.416077 -0.870063 -0.244866 -0.233651 0.224902 0.244596 0.217509 0.213342 0.240595 0.236889 0.248349 0.209723 0.224980 0.227785 0.233269 0.221431 0.229646 0.225251 0.201128 0.214083 0.257952 0.207589 0.192310 0.237155 0.238328 0.229454 0.271630 0.227317 0.231118 0.229789 0.00000 -9.94434 -9.91539 -9.91047 -9.90494 -9.90417 -9.90306 -9.90136 -9.89995 -9.89201 -9.88929 -9.88775 -9.88322 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76165 -18.74702 -9.94610 -9.94545 -9.94490 -9.94434 -9.91539 -9.91047 -9.90494 -9.90417 -9.90306 -9.90136 -9.89995 -9.89201 -9.88929 -9.88775 -9.88322 -9.88219 -9.87875 -9.87161 -0.93842 -0.92210 -0.77902 -0.73011 -0.71719 -0.69880 -0.68870 -0.67614 -0.66700 -0.62666 -0.60926 -0.60681 -0.59103 -0.54566 -0.53834 -0.53467 -0.51406 -0.48997 -0.47295 -0.44992 -0.44209 -0.43287 -0.42610 -0.41708 -0.40257 -0.39354 -0.38443 -0.37630 -0.37392 -0.36980 -0.36474 -0.36059 -0.35825 -0.35416 -0.34914 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13251 0.85918 0.94807 0.96998 1.07577 0.98155 1.31330 0.32601 0.24874 0.47446 1.13241 0.85931 0.94276 0.93954 0.96127 1.32432 1.11729 0.19832 0.45151 0.36859 1.17456 0.81373 0.74384 0.50327 0.88751 0.70671 0.88593 -0.06231 -0.08533 -0.07068 1.17452 0.81372 0.74191 0.50017 0.71686 0.90583 0.87015 -0.00951 -0.02621 -0.02430 1.17449 0.81390 0.74237 0.58195 0.73768 0.89247 0.90119 -0.02168 0.12645 0.09922 1.17429 0.81408 0.72314 0.65135 0.87940 0.87992 0.90801 0.16282 0.15881 0.23777 1.17429 0.81415 0.72288 0.64820 0.90681 0.88497 0.86891 0.23105 0.17078 0.12523 1.17429 0.81415 0.72403 0.63301 0.93139 0.85542 0.87598 0.20963 0.14373 0.14667 1.17432 0.81407 0.72251 0.60544 0.85607 0.85733 0.90583 0.05993 0.03035 0.15568 1.17419 0.81427 0.72473 0.71796 0.93266 0.86952 0.93102 0.23505 0.16664 0.24343 1.17425 0.81431 0.72344 0.70381 0.92012 0.86490 0.91910 0.22910 0.14276 0.23839 1.17424 0.81430 0.72354 0.70314 0.87504 0.93262 0.89906 0.17437 0.24271 0.18940 1.17438 0.81404 0.73820 0.71502 0.82479 0.94444 0.82901 0.06107 0.19077 0.12436 1.17437 0.81390 0.75381 0.41313 0.88798 0.87747 0.82741 -0.08772 -0.08620 0.04722 1.17443 0.81388 0.75757 0.41633 0.89480 0.85880 0.81395 -0.05326 -0.04658 0.06166 1.17441 0.81402 0.75453 0.54485 0.90428 0.87888 0.82462 0.08898 0.20244 0.24273 1.17440 0.81404 0.75355 0.53736 0.89743 0.88373 0.82963 0.07620 0.21043 0.23261 1.17418 0.81427 0.72152 0.74367 0.91474 0.90014 0.91952 0.21868 0.19491 0.23648 1.17441 0.81416 0.75411 0.52412 0.90872 0.88035 0.81868 0.09781 0.12853 0.14207 1.17443 0.81415 0.75648 0.52444 0.91641 0.86696 0.81761 0.14322 0.04747 0.16870 0.51783 0.27067 0.51466 0.24339 0.51249 0.27576 0.51547 0.27676 0.51627 0.24850 0.51519 0.25501 0.51062 0.24733 0.51511 0.27641 0.50941 0.26967 0.50933 0.26520 0.50767 0.25928 0.51086 0.27116 0.51342 0.25941 0.51157 0.26748 0.51157 0.29004 0.51120 0.28072 0.50846 0.23776 0.51599 0.28257 0.51506 0.29546 0.51681 0.25099 0.51686 0.25301 0.51187 0.26155 0.50605 0.23846 0.50808 0.26896 0.51612 0.25600 0.51611 0.25715 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 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 -0.329586 -0.295329 0.502760 0.336878 -0.048043 -0.589594 -0.547262 -0.508311 -0.181534 -0.809456 -0.730194 -0.728437 -0.416080 0.378632 0.308429 -0.429728 -0.409395 -0.838128 -0.242967 -0.229873 0.211494 0.241946 0.211748 0.207776 0.235231 0.229800 0.242045 0.208476 0.220927 0.225474 0.233051 0.217974 0.227173 0.220955 0.198386 0.208080 0.253779 0.201440 0.189483 0.232198 0.230131 0.226572 0.255492 0.222966 0.227883 0.226738 0.00000 -3.83781116e-01 5.51581223e-01 -2.76182454e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9755 1.4020 -0.7020 1.8466 -123.1383 -118.1152 -119.0422 5.1079 -0.2200 2.9473 -3.0398 1.9834 1.0564 5.1079 -0.2200 2.9473 -100.1491 -24.2579 -9.6682 -22.9775 3.3393 18.1034 -5.7915 -7.2045 -1.1377 -21.1053 -7728.6440 -1595.9279 -680.9222 55.0788 -138.4651 -144.6499 -3.6417 16.3817 -9.1196 -1575.2813 -1449.5709 -360.2539 45.2442 7.6696 -52.3009 0 -850.8105242 8.34E-9 1.943E-5 -2.2599893,1.4746037,0.7853856,3.7976246,-0.1635336,2.1912316 C01 [X(C18H26O2)] -0.3837811 0.5515812 -0.2761825 @ 0.000031213 -0.000036381 -0.000007825 -0.000039583 -0.000018101 -0.000062912 -0.000018014 0.000047312 0.000015449 -0.000055208 0.000055842 -0.000026130 0.000027963 -0.000039880 0.000036139 0.000008241 0.000018387 -0.000027354 -0.000001350 0.000021732 -0.000008429 0.000023588 -0.000024565 0.000029552 -0.000018833 -0.000023562 -0.000000429 0.000023588 -0.000030756 0.000016970 -0.000006520 0.000016459 0.000002496 0.000007462 -0.000006598 0.000021626 0.000049729 0.000000139 0.000073635 -0.000018734 -0.000043575 -0.000031848 -0.000037370 0.000010548 0.000021748 0.000009424 0.000026498 0.000000908 0.000022284 0.000003814 -0.000013536 0.000032618 0.000010629 0.000024261 0.000004499 0.000016049 0.000018041 0.000008918 -0.000012495 -0.000013928 0.000006658 0.000005936 0.000002364 -0.000013574 -0.000009843 0.000009733 0.000016573 -0.000002636 0.000002179 0.000002710 -0.000000744 -0.000001923 0.000006477 -0.000004745 -0.000008464 0.000002280 0.000019923 -0.000002030 -0.000000547 0.000004474 -0.000005247 0.000007324 -0.000000746 -0.000017669 0.000001646 0.000002623 0.000016870 -0.000016230 0.000005249 0.000004936 -0.000005065 0.000017432 -0.000000705 -0.000006031 -0.000013466 -0.000002617 0.000004676 -0.000009276 -0.000000231 0.000001822 -0.000002989 -0.000017674 -0.000005799 0.000000594 -0.000004253 -0.000011253 0.000002618 -0.000000828 -0.000004652 0.000011761 -0.000000923 0.000003242 -0.000007214 0.000005420 -0.000008375 -0.000010787 -0.000016822 -0.000003721 -0.000003841 0.000010547 -0.000000258 -0.000004269 -0.000004981 -0.000003179 0.000002523 -0.000015240 -0.000022523 0.000005932 -0.000009906 -0.000018626 -0.000005061 -0.000006322 0.000006114 0.000003814 0.000000139 0.000006397 0.000001243 -0.000004785 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000188653 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5287.inp" -scrdir="/scratch/" chk=000188653-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188653 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000043 0.080697 0.025534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131126e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.2540199893 252 584 252 75 75 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 46 46 46 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.642338 0.000000 1.511838 3.528539 0.000000 1.498758 2.474017 2.248286 0.000000 2.353264 1.467545 2.438232 1.564356 0.000000 2.367310 2.561145 1.561237 2.447596 1.568141 0.000000 2.387223 3.528835 1.561923 2.437564 2.979706 2.533413 0.000000 2.380308 2.838101 2.442494 1.555857 2.538498 2.983079 1.567246 0.000000 2.488906 4.976900 1.538240 3.668886 3.819081 2.623210 2.663086 3.849970 0.000000 2.480406 3.261718 3.662836 1.518400 2.608620 3.819285 3.823022 2.620538 4.938542 0.000000 3.870097 5.528489 2.543564 4.786088 4.637446 3.171046 3.220342 4.672555 1.548679 6.198953 0.000000 2.957981 6.070140 2.568225 4.281574 4.899572 3.982257 3.201319 4.292186 1.546629 5.315744 2.553930 0.000000 4.798401 1.482002 4.551875 3.810065 2.452822 3.215154 4.767579 4.291918 5.829555 4.482829 6.180486 7.107892 0.000000 6.054560 2.436761 5.752419 4.898394 3.766812 4.527345 5.643278 5.052952 7.079926 5.454097 7.292799 8.316054 1.512942 0.000000 6.599866 3.144791 6.031724 5.503966 4.490579 4.933918 5.657381 5.272572 7.294647 6.270706 7.256746 8.513601 2.559520 1.428267 0.000000 6.990468 3.425727 6.909028 5.733164 4.706334 5.699508 6.823492 6.018602 8.279511 5.957424 8.610964 9.471381 2.528981 1.415505 2.458425 0.000000 7.906384 4.417089 7.369136 6.729735 5.825554 6.334722 6.852117 6.380912 8.646560 7.370208 8.560640 9.818431 3.843842 2.445629 1.416632 2.805697 0.000000 6.124632 3.241556 5.257215 5.267788 4.308785 4.291391 4.805578 4.817667 6.361288 6.340181 6.091676 7.583355 2.992649 2.567747 1.518841 3.859473 2.546036 0.000000 8.240547 4.633931 8.105909 6.926689 6.002298 6.951976 7.845561 7.016592 9.492903 7.116637 9.733787 10.660037 3.839060 2.464480 2.854902 1.412750 2.444599 4.373627 0.000000 8.644440 5.035419 8.304481 7.361338 6.474805 7.220482 7.855180 7.173039 9.653379 7.751412 9.708599 10.814151 4.350747 2.838102 2.469416 2.437783 1.413960 3.855857 1.412076 0.000000 2.774511 2.113142 3.173847 2.198200 1.111109 2.221151 3.988118 3.499553 4.348342 2.715373 5.268993 5.425450 2.611031 4.034114 5.016156 4.745621 6.326772 5.046267 6.124734 6.803495 0.000000 2.820257 3.323335 2.202176 3.205758 2.227772 1.104494 3.495544 3.999736 2.718190 4.391092 3.240735 4.163289 3.633109 5.056364 5.582658 6.154842 6.999289 4.994424 7.467382 7.830008 2.373160 0.000000 3.332301 2.603734 2.232562 3.208409 2.219750 1.105083 2.706098 3.322099 3.150974 4.625054 3.182319 4.556500 3.028020 4.124401 4.256525 5.436706 5.640578 3.392121 6.580188 6.662996 2.983338 1.796061 0.000000 3.344784 3.538335 2.223034 3.213098 3.332147 2.703983 1.104311 2.234757 3.161440 4.642336 3.201754 3.907267 4.593395 5.293046 5.060485 6.574794 6.210712 4.010218 7.498140 7.337257 4.405603 3.692451 2.406770 0.000000 2.850999 4.594104 2.209104 3.189016 3.994341 3.499137 1.102865 2.217864 2.795445 4.391464 3.335195 2.790073 5.865692 6.704938 6.650766 7.868799 7.783886 5.737764 8.849160 8.808431 4.942802 4.347231 3.702046 1.786136 0.000000 2.819618 3.804010 3.182221 2.186381 3.494379 3.989857 2.220218 1.103412 4.400669 2.734665 5.325269 4.470670 5.282566 5.958668 6.167594 6.811306 7.169521 5.766939 7.736884 7.895381 4.334377 4.947873 4.392753 2.990700 2.365632 0.000000 3.334270 2.399174 3.222412 2.209749 2.711103 3.339052 2.241795 1.101708 4.681584 3.093701 5.287029 5.278422 3.805397 4.280609 4.380597 5.227455 5.388871 4.041747 6.105489 6.172768 3.708951 4.412194 3.398610 2.420348 2.985933 1.794165 0.000000 2.686657 5.214921 2.131155 3.960299 3.912859 2.756569 3.557090 4.517469 1.110565 5.080135 2.168049 2.158949 5.898790 7.271175 7.648693 8.400202 9.043739 6.827026 9.688746 9.973319 4.162782 2.414033 3.453555 4.071935 3.817125 5.108918 5.341319 0.000000 2.717194 3.715674 4.025678 2.172347 2.854080 4.026986 4.549515 3.560670 5.133018 1.104739 6.471168 5.558824 4.690119 5.804761 6.784707 6.212714 7.928672 6.919821 7.456381 8.232340 2.524217 4.330704 4.956663 5.380337 5.138483 3.758633 4.066447 5.033595 0.000000 2.772877 4.211909 4.055300 2.171042 3.556714 4.567790 4.035164 2.846128 5.190270 1.103997 6.522699 5.244443 5.517573 6.418861 7.133612 6.919773 8.181336 7.126361 8.005564 8.581121 3.756249 5.169819 5.377725 4.969233 4.338403 2.521013 3.469223 5.422971 1.790208 0.000000 3.437370 3.032454 4.407096 2.159631 2.889867 4.320050 4.348936 2.937348 5.804436 1.104449 6.940427 6.279588 4.179349 4.905904 5.766976 5.225587 6.734178 6.063641 6.290872 6.972949 2.998047 4.966802 4.956138 4.999523 5.002750 3.070757 3.018076 5.990179 1.792747 1.792795 0.000000 4.673967 6.587446 3.503259 5.745440 5.627216 4.150695 4.238284 5.693696 2.192090 7.094663 1.105311 2.777154 7.182422 8.325980 8.292250 9.639864 9.592966 7.100456 10.776821 10.752976 6.160186 4.025852 4.206528 4.260687 4.192328 6.268719 6.361454 2.513301 7.285399 7.361390 7.901997 0.000000 4.191309 5.157260 2.797675 4.899287 4.392392 2.832459 3.557773 4.892836 2.213978 6.349288 1.105583 3.527074 5.568367 6.660761 6.612304 7.994049 7.924600 5.446566 9.108109 9.074703 4.970224 2.766751 2.608153 3.324109 3.959833 5.714433 5.336863 2.523338 6.571430 6.842753 6.987992 1.786136 0.000000 4.226477 5.650042 2.837182 4.962640 4.958442 3.607133 2.933237 4.491486 2.202379 6.411437 1.106328 2.835869 6.408119 7.355354 7.137792 8.709987 8.356139 5.871147 9.731672 9.571397 5.759162 3.960753 3.422151 2.713088 2.863519 5.065100 5.023916 3.099454 6.854903 6.653181 7.078023 1.784586 1.790451 0.000000 3.457585 6.278816 2.919968 4.550961 5.289571 4.415243 2.985715 4.172559 2.207620 5.625793 2.793127 1.106332 7.407257 8.477937 8.520649 9.669554 9.751001 7.510765 10.769359 10.803473 5.981456 4.810337 4.812476 3.598580 2.249425 4.219275 5.104042 3.095631 6.058070 5.454459 6.506248 3.082922 3.834344 2.624718 0.000000 3.914851 7.036607 3.516420 5.307567 5.819812 4.785360 4.250776 5.392060 2.189739 6.297683 2.828018 1.105800 7.979390 9.230569 9.423756 10.402875 10.746879 8.440094 11.614432 11.768278 6.251833 4.770163 5.328219 4.855130 3.817017 5.568468 6.366225 2.461742 6.432141 6.219004 7.294852 2.599173 3.825063 3.236446 1.782937 0.000000 2.544952 6.033586 2.764824 3.927612 4.787665 4.188704 3.423200 4.138983 2.193167 4.696010 3.514522 1.103067 7.156498 8.396618 8.735870 9.442955 10.036784 7.963500 10.659703 10.926660 5.200344 4.379758 4.949980 4.339722 3.041160 4.153286 5.210865 2.533841 4.871838 4.491560 5.727135 3.807973 4.377904 3.826908 1.790552 1.794848 0.000000 4.997408 2.123929 5.011661 4.054468 2.707555 3.660761 5.448122 4.862034 6.239714 4.436979 6.751965 7.497111 1.110952 2.168690 3.467587 2.617109 4.608049 4.074137 4.025077 4.838955 2.389577 3.843475 3.736621 5.440837 6.530301 5.785749 4.505169 6.134173 4.401149 5.529221 4.118536 7.698788 6.151112 7.114554 7.921862 8.330789 7.430896 0.000000 4.880240 2.123326 4.350616 4.179613 2.684666 2.867426 4.726466 4.619168 5.430498 5.101201 5.566004 6.834705 1.112101 2.176487 2.804196 3.336837 4.160519 2.793954 4.546427 4.873290 2.886466 3.114455 2.461184 4.424008 5.821390 5.689776 4.249788 5.454928 5.258182 6.115515 4.991724 6.512514 4.815836 5.855028 7.169526 7.614498 7.030434 1.799185 0.000000 6.905546 3.593686 7.023672 5.672942 4.662936 5.804773 7.110737 6.214900 8.383064 5.682538 8.868644 9.550401 2.714901 2.171438 3.448019 1.097043 3.902700 4.736675 2.176165 3.432293 4.459521 6.143904 5.734690 7.015527 8.159069 6.969354 5.552424 8.386772 5.768797 6.676302 4.942336 9.871097 8.278144 9.076500 9.848443 10.463688 9.421198 2.341506 3.602336 0.000000 8.493828 5.180778 7.821616 7.378127 6.545347 6.886417 7.169573 6.838220 9.028082 8.121948 8.790151 10.165254 4.726928 3.438376 2.171469 3.902477 1.096783 2.736189 3.435960 2.175221 7.153297 7.592362 6.083181 6.407217 8.022966 7.592410 5.830508 9.512938 8.754341 8.869307 7.528733 9.797917 8.166281 8.472359 10.000551 11.075203 10.467502 5.581260 4.901439 4.999475 0.000000 6.930000 4.230653 5.974666 6.100420 5.287277 5.176640 5.324188 5.427142 7.000871 7.192742 6.574604 8.142512 4.079611 3.479693 2.175599 4.632521 2.640736 1.103211 4.872474 4.052655 6.091749 5.916801 4.218240 4.404562 6.133247 6.285717 4.604213 7.569737 7.854992 7.895027 6.898419 7.548071 5.972484 6.196205 7.941544 8.983726 8.593815 5.155740 3.881938 5.601396 2.366914 0.000000 5.155095 2.606009 4.297955 4.315947 3.543748 3.519596 3.727193 3.746240 5.473126 5.463801 5.329294 6.609724 2.862844 2.838342 2.171132 4.185275 3.311907 1.104737 4.881650 4.528183 4.431678 4.377297 2.695882 2.967680 4.658641 4.695637 3.014675 6.022101 6.118355 6.180020 5.278208 6.386763 4.827362 5.067317 6.501796 7.514132 6.953919 3.969213 2.763323 4.929974 3.564002 1.793863 0.000000 6.207744 3.568599 5.219577 5.549485 4.393410 4.094696 5.045952 5.288889 6.144273 6.714038 5.729554 7.490341 3.053006 2.939335 2.183771 4.256331 3.247188 1.108313 4.892040 4.482503 5.022754 4.593299 3.105975 4.242005 5.999023 6.317207 4.684239 6.497066 7.163782 7.559310 6.559175 6.662989 4.931664 5.637264 7.519664 8.248631 7.952238 4.053250 2.460691 5.033771 3.447392 1.783756 1.780468 0.000000 9.028367 5.496479 9.012878 7.683614 6.811187 7.862131 8.785126 7.857708 10.418342 7.697785 10.731916 11.562303 4.709258 3.454620 3.950388 2.180755 3.441101 5.469125 1.095498 2.182041 6.820572 8.334886 7.566544 8.501100 9.781038 8.515646 6.965304 10.568823 7.970017 8.568217 6.802264 11.772512 10.114149 10.760305 11.700069 12.523230 11.497732 4.700166 5.466430 2.508518 4.345108 5.947661 5.956982 5.967356 0.000000 9.680415 6.095445 9.331571 8.375175 7.545396 8.284290 8.802209 8.107436 10.679985 8.724553 10.692965 11.816722 5.446712 3.934035 3.457107 3.435069 2.179168 4.724695 2.180517 1.095966 7.886539 8.910417 7.696399 8.248618 9.717023 8.772949 7.071870 11.032739 9.233884 9.511727 7.901308 11.735398 10.062209 10.502548 11.757916 12.778777 11.938255 5.913917 5.948984 4.343245 2.502296 4.725812 5.437702 5.364202 2.519235 0.000000 C18H26O2 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 0 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46OOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7325702 0.1642096 0.1486190 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= 14878 NPrTT= 74418 LenC2= 13165 LenP2D= 41540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -850.406968526890 -850.541016988635 -0.134048461745 -850.797196213560 -0.256179224925 -850.801657758958 -0.004461545398 -850.809869236956 -0.008211477998 -850.810065727541 -0.000196490585 -850.810082734499 -0.000017006958 -850.810087581799 -0.000004847299 -850.810487091305 -0.000399509507 -850.810493402849 -0.000006311544 -850.810492479408 0.000000923441 -850.810493606785 -0.000001127377 -850.810493614173 -0.000000007388 -850.810493614462 -0.000000000289 -850.810493614539 -0.000000000076 -850.810493614553 -0.000000000014 -850.810493615 16 8.463512240972e+02 -5.198285953773e+03 1.891870216072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652468 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= 780000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.89D+02 8.29D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 6.83D+01 2.28D+00. 138 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.28D-01 5.50D-02. 138 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.41D-05 4.97D-04. 68 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 5.71D-09 8.13D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.72D-13 5.92D-08. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 4.58D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 625 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.120 13.703 185.802 10.626 -13.347 151.580 370.963 20.082 323.855 30.419 -43.425 271.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6416.700S 2017-10-25T09:16:47.000+02:00 -18.76165 -18.74703 -9.94610 -9.94544 -9.94490 -9.94434 -9.91538 -9.91047 -9.90494 -9.90416 -9.90306 -9.90135 -9.89995 -9.89201 -9.88929 -9.88775 -9.88322 -9.88219 -9.87874 -9.87161 -0.93842 -0.92210 -0.77902 -0.73011 -0.71719 -0.69880 -0.68870 -0.67614 -0.66700 -0.62666 -0.60926 -0.60681 -0.59103 -0.54566 -0.53834 -0.53467 -0.51406 -0.48997 -0.47295 -0.44991 -0.44209 -0.43286 -0.42610 -0.41709 -0.40257 -0.39354 -0.38443 -0.37630 -0.37392 -0.36980 -0.36474 -0.36058 -0.35825 -0.35416 -0.34914 -0.34579 -0.33905 -0.33198 -0.31753 -0.31146 -0.31001 -0.30650 -0.29690 -0.29484 -0.29294 -0.28936 -0.28344 -0.27522 -0.26647 -0.26134 -0.24916 -0.22293 -0.21446 -0.20660 -0.19659 -0.04251 -0.03284 0.04733 0.05720 0.06913 0.08262 0.09046 0.09666 0.10110 0.10762 0.11138 0.11556 0.11787 0.12343 0.12443 0.12613 0.12958 0.13167 0.13382 0.13783 0.14243 0.15106 0.15553 0.15751 0.16305 0.16536 0.16750 0.17145 0.17921 0.18121 0.18500 0.18977 0.19350 0.19848 0.20039 0.20646 0.20986 0.21623 0.22250 0.22929 0.23285 0.23892 0.24532 0.24770 0.25597 0.25865 0.26777 0.27117 0.28269 0.28556 0.29152 0.29372 0.29782 0.30749 0.30989 0.32926 0.33040 0.33491 0.33567 0.34179 0.35080 0.35522 0.36282 0.36638 0.37020 0.37855 0.38285 0.38743 0.38899 0.39194 0.39631 0.39836 0.40536 0.41324 0.41595 0.42196 0.43022 0.43989 0.44448 0.45239 0.45516 0.46319 0.47074 0.48137 0.48822 0.49452 0.49823 0.51762 0.52640 0.54299 0.54478 0.56315 0.58719 0.59293 0.61326 0.62171 0.63747 0.64777 0.66045 0.67562 0.70601 0.72483 0.73627 0.75777 0.76718 0.77418 0.80584 0.84612 0.87909 0.88660 0.89951 0.91012 0.91551 0.92417 0.94534 0.95015 0.96200 0.97007 0.99511 1.00833 1.01681 1.02204 1.03282 1.03486 1.04466 1.06222 1.07558 1.08875 1.09249 1.11282 1.12546 1.12806 1.13480 1.14313 1.15314 1.15809 1.17872 1.19624 1.20178 1.20400 1.20822 1.22391 1.23919 1.25559 1.26898 1.28214 1.29345 1.31522 1.33621 1.36603 1.40545 1.42050 1.47605 1.51427 1.54557 1.78441 1.85999 22.32075 22.45503 22.52719 22.56946 22.57809 22.60038 22.61184 22.62411 22.64615 22.65201 22.65577 22.67330 22.68818 22.69128 22.69750 22.70746 22.71886 22.79189 41.56537 41.61318 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 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 -0.329559 -0.295344 0.502786 0.336938 -0.048056 -0.589660 -0.547228 -0.508359 -0.181560 -0.809444 -0.730217 -0.728353 -0.415922 0.378741 0.308454 -0.429778 -0.409459 -0.838192 -0.242948 -0.229894 0.211496 0.241956 0.211754 0.207751 0.235228 0.229810 0.242040 0.208480 0.220918 0.225460 0.233030 0.217975 0.227188 0.220950 0.198363 0.208061 0.253756 0.201422 0.189435 0.232210 0.230145 0.226571 0.255482 0.222957 0.227876 0.226741 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 -0.329559 -0.295344 0.502786 0.336938 0.163441 -0.135951 -0.104249 -0.036509 0.026920 -0.130036 -0.064105 -0.068173 -0.025065 0.378741 0.308454 -0.197568 -0.179314 -0.133182 -0.015072 -0.003153 0.00000 3.62169966e-01 -5.53343322e-01 -3.00999926e-01 2.46120348e+02 1.37026951e+01 1.85801690e+02 1.06255185e+01 -1.33471688e+01 1.51580413e+02 -2.6698 -0.0007 -0.0004 0.0002 8.4638 13.7883 24.9915 27.5849 45.8308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9646 26.8904 45.7418 65.5287 85.3785 94.3754 146.4024 150.1539 161.7018 181.1754 183.8002 199.9392 215.0196 228.6279 246.5754 250.9847 287.8243 296.7152 300.9712 325.8815 340.1190 401.4207 409.9557 433.0147 453.0828 484.0966 496.9369 508.1298 529.6029 560.0772 561.7303 597.2877 605.4376 617.7553 727.7782 737.6144 756.0038 768.1178 791.7353 814.1933 833.9216 849.9463 858.3440 876.7312 890.8001 906.6908 918.8149 920.9460 932.5054 948.4057 965.1312 972.7898 979.0744 987.3267 988.3453 989.4112 1011.5583 1026.5316 1047.1738 1048.9543 1052.7378 1070.8234 1106.5064 1120.4265 1123.1293 1146.9486 1169.8699 1173.4651 1173.9679 1184.6817 1190.0357 1200.8351 1209.6478 1219.9989 1234.1805 1240.7833 1259.2251 1264.6324 1291.7152 1300.6228 1305.3840 1323.9800 1337.3185 1355.1559 1377.0785 1377.2612 1381.3399 1388.9674 1395.5440 1395.6892 1437.1525 1450.2880 1458.5937 1465.4636 1467.0102 1469.2387 1472.9193 1473.6645 1479.1150 1483.4715 1485.5845 1486.4325 1491.4803 1495.1951 1591.2269 1617.8448 2931.3596 2958.4885 2968.2680 2970.3583 2975.2839 2980.3487 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