Gaussian 09 GINC-KIMIK2029 CBGUSER 000229396 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7114.inp" -scrdir="/scratch/" chk=000229396.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 20 20 20 16 17 17 5 6 7 8 5 9 10 11 21 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 15 39 16 40 16 41 18 19 42 43 20 44 45 46 47 48 1.401 1.3915 1.202 1.5532 1.5303 1.5518 1.5373 1.5546 1.5498 1.5419 1.5355 1.1085 1.1097 1.4064 1.4048 1.094 1.0954 1.0938 1.0945 1.0961 1.099 1.094 1.0934 1.0944 1.0932 1.0945 1.0971 1.0943 1.0956 1.095 1.3961 1.0918 1.395 1.0901 1.3955 1.0922 1.4021 1.0871 1.5025 1.5341 1.1127 1.1124 1.5243 1.1109 1.109 1.0964 1.0964 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 5 6 6 7 5 5 5 9 9 10 3 3 3 4 4 21 3 3 12 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 6 6 14 6 6 15 12 12 16 13 13 16 1 1 14 1 1 2 17 17 17 19 19 42 18 18 18 20 20 44 19 19 19 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 6 7 8 7 8 8 9 10 11 10 11 11 4 21 22 21 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 15 39 39 16 40 40 16 41 41 14 15 15 2 18 18 19 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 124.5508 111.7168 107.6917 110.7368 106.2594 112.5952 107.5279 106.9082 111.3678 112.7037 107.9331 108.4597 109.293 120.5281 107.6027 107.5567 107.4195 107.7251 104.9931 119.2361 122.2336 118.4921 112.0265 110.931 111.5195 107.1212 107.5494 107.456 112.0168 110.7842 111.4538 107.0806 108.3352 106.9326 111.5818 111.6821 111.1524 107.8301 107.0593 107.3007 111.7555 111.2072 111.3383 107.5131 107.684 107.1179 111.4285 111.6103 111.8048 107.4088 107.2826 107.0454 121.6973 119.6204 118.6813 121.1711 120.5248 118.304 117.9899 120.7222 121.2879 118.4505 121.5078 120.0416 125.5502 112.2533 122.1965 123.4535 106.2663 130.2769 110.9282 108.5627 110.5967 110.6528 110.8333 105.0938 111.3288 109.6361 109.8002 110.2049 110.0573 105.6583 111.8936 111.9066 110.9224 107.4804 107.1599 107.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 3 3 13 13 3 3 12 12 6 6 38 38 6 6 39 39 12 12 40 40 13 13 41 41 1 1 1 2 2 2 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 15 2 18 4 21 22 4 21 22 4 21 22 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 21 22 3 21 22 3 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 38 14 38 15 39 15 39 16 40 16 40 16 41 16 41 1 15 1 15 1 14 1 14 19 42 43 19 42 43 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 1.3828 -178.6934 -1.1027 178.2912 68.4712 -168.0444 -55.3974 -175.2088 -51.7244 60.9227 -57.8999 65.5845 178.2315 48.2568 -134.025 -68.9306 108.7876 173.6065 -8.6753 -57.2942 -176.9474 63.3139 62.5472 -57.106 -176.8447 -176.6673 63.6795 -56.0592 -175.5512 -56.0559 62.8822 58.5678 178.063 -62.9989 -58.1418 61.3534 -179.7085 -165.9062 70.5221 -42.1176 76.4157 -47.156 -159.7957 -46.8334 -170.4051 76.9552 62.6213 -58.1506 -177.9513 -177.4687 61.7593 -58.0413 -59.1654 -179.9373 60.2621 50.9512 171.1091 -69.515 -66.1055 54.0523 173.4282 176.1262 -63.7159 55.66 -174.6202 -54.5424 65.3299 -56.4539 63.6239 -176.5039 60.9833 -178.9389 -59.0667 178.3843 -1.9737 0.5804 -179.7777 -178.3045 1.6245 -0.57 179.359 -0.2438 179.8401 -179.889 0.1948 0.2285 -179.8267 -179.702 0.2427 179.8003 -0.1163 -0.284 179.7994 -179.803 0.1237 0.2514 -179.822 148.4088 -89.8042 25.0082 -32.254 89.533 -155.6546 175.6877 53.4806 -62.1792 55.1316 -67.0755 177.2647 -61.0478 176.7451 61.0853 -61.0034 59.6955 179.3891 60.8744 -178.4268 -58.7332 177.0123 -62.2888 57.4048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 13130 LenP2D= 40973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.04D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00205 0.00233 0.00244 0.00274 0.00297 0.00350 0.00393 0.00437 0.00498 0.00741 0.00949 0.01518 0.02005 0.02042 0.02076 0.02091 0.02119 0.02123 0.02140 0.02158 0.02342 0.03144 0.03620 0.04050 0.04172 0.04389 0.04668 0.04758 0.04887 0.05022 0.05255 0.05293 0.05331 0.05394 0.05410 0.05448 0.05455 0.05500 0.05511 0.05532 0.05550 0.05577 0.05671 0.05865 0.06136 0.06789 0.08257 0.09663 0.10177 0.12147 0.13304 0.13605 0.14432 0.14781 0.15305 0.15474 0.15752 0.15871 0.15933 0.15987 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16007 0.16011 0.16016 0.16025 0.16040 0.16052 0.16064 0.16130 0.16166 0.16278 0.19594 0.21827 0.21960 0.22213 0.22974 0.23856 0.24020 0.24845 0.25076 0.26495 0.27533 0.27746 0.28129 0.28443 0.28546 0.28793 0.28977 0.29494 0.30133 0.31083 0.32100 0.32306 0.32413 0.32636 0.32748 0.32795 0.33271 0.33616 0.33858 0.34001 0.34082 0.34117 0.34151 0.34202 0.34243 0.34292 0.34298 0.34322 0.34338 0.34365 0.34387 0.34398 0.34417 0.34448 0.34529 0.34658 0.34847 0.35129 0.35757 0.38235 0.40605 0.41477 0.43464 0.44049 0.45132 0.45879 0.46229 0.48158 0.66544 0.89999 RFO step: Lambda=-8.66490436D-09. 1 2 0.00033135 0.00000016 0.00000005 0.00000002 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 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 2.70621 2.66667 2.35935 2.97528 2.92802 2.95995 2.92906 2.96887 2.94430 2.93979 2.93045 2.09971 2.09576 2.68419 2.68255 2.08837 2.08869 2.09093 2.09076 2.08765 2.08581 2.09098 2.09232 2.09077 2.09227 2.09186 2.08329 2.09225 2.08805 2.08632 2.66747 2.07101 2.66370 2.06683 2.67334 2.06011 2.66431 2.06815 2.87262 2.91289 2.09457 2.09292 2.91542 2.08981 2.09022 2.09108 2.09100 2.08788 2.18844 1.96085 1.85205 1.95259 1.86803 1.95602 1.86646 1.85223 1.95645 1.97799 1.87200 1.88841 1.91163 2.15231 1.85796 1.86373 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0.00056 0.00063 0.00048 0.00047 0.00054 -0.00062 -0.00064 -0.00068 -0.00063 -0.00065 -0.00069 -0.00067 -0.00069 -0.00073 -0.00023 -0.00027 -0.00026 -0.00024 -0.00028 -0.00027 -0.00016 -0.00020 -0.00019 2.70624 2.66658 2.35937 2.97528 2.92803 2.95991 2.92906 2.96889 2.94428 2.93978 2.93044 2.09971 2.09576 2.68419 2.68254 2.08837 2.08869 2.09093 2.09076 2.08764 2.08581 2.09097 2.09231 2.09077 2.09226 2.09186 2.08329 2.09225 2.08806 2.08632 2.66747 2.07101 2.66370 2.06682 2.67333 2.06011 2.66430 2.06815 2.87266 2.91293 2.09455 2.09292 2.91544 2.08979 2.09022 2.09108 2.09099 2.08787 2.18844 1.96081 1.85207 1.95258 1.86803 1.95604 1.86647 1.85224 1.95648 1.97795 1.87199 1.88845 1.91161 2.15229 1.85798 1.86375 1.86241 1.86651 1.83922 2.10211 2.13962 2.04040 1.94608 1.93188 1.92644 1.88200 1.88429 1.89131 1.93608 1.91711 1.96587 1.87691 1.88363 1.88120 1.93827 1.94024 1.93309 1.88426 1.88344 1.88230 1.93563 1.91936 1.96632 1.87960 1.88372 1.87611 1.91684 1.94553 1.95812 1.88570 1.88067 1.87421 2.14304 2.09030 2.04984 2.12214 2.09897 2.06208 2.06679 2.11045 2.10595 2.09136 2.11592 2.07591 2.20077 1.97980 2.10260 2.17769 1.89658 2.20891 1.97555 1.88230 1.88736 1.93321 1.93869 1.84070 1.95069 1.90692 1.90748 1.92355 1.92246 1.84995 1.94208 1.94285 1.93734 1.87931 1.87961 1.87978 -0.00755 3.13928 -0.01139 3.12727 1.25559 -2.87100 -0.91265 -2.99185 -0.83525 1.12311 -0.96229 1.19431 -3.13052 0.91178 -2.28056 -1.11439 1.97646 3.12781 -0.06453 -0.98337 -3.07843 1.11092 1.11381 -0.98125 -3.07509 -3.07019 1.11794 -0.97590 -2.94070 -0.86810 1.22895 1.12203 -3.08855 -0.99149 -0.91990 1.15271 -3.03342 -2.86710 1.26148 -0.70010 1.37776 -0.77684 -2.73842 -0.79706 -2.95167 1.36994 1.12906 -0.96925 -3.06162 -3.05987 1.12500 -0.96737 -0.99913 -3.09744 1.09337 0.94733 3.02443 -1.16630 -1.07908 0.99802 3.09047 -3.12472 -1.04762 1.04484 -3.04321 -0.95388 1.14884 -0.99421 1.09513 -3.08534 1.04105 3.13039 -1.05008 3.10313 -0.03775 0.00948 -3.13140 -3.10012 0.04348 -0.00758 3.13601 -0.00518 3.13742 3.13572 -0.00486 0.00158 -3.14025 3.14121 -0.00062 -3.13733 -0.00130 0.00325 3.13928 3.13974 0.00305 -0.00162 -3.13831 3.08875 -1.04946 0.93312 -0.05585 2.08912 -2.21148 3.12616 0.99257 -1.02441 1.00965 -1.12395 -3.14092 -1.02989 3.11970 1.10273 -1.04937 1.04701 3.14078 1.07467 -3.11214 -1.01837 3.10982 -1.07699 1.01677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002101 0.000331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.040668e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 18 18 19 19 19 20 20 20 16 17 17 5 6 7 8 5 9 10 11 21 22 12 13 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 15 39 16 40 16 41 18 19 42 43 20 44 45 46 47 48 1.4321 1.4111 1.2485 1.5745 1.5494 1.5663 1.55 1.5711 1.5581 1.5557 1.5507 1.1111 1.109 1.4204 1.4195 1.1051 1.1053 1.1065 1.1064 1.1047 1.1038 1.1065 1.1072 1.1064 1.1072 1.107 1.1024 1.1072 1.105 1.104 1.4116 1.0959 1.4096 1.0937 1.4147 1.0902 1.4099 1.0944 1.5201 1.5414 1.1084 1.1075 1.5428 1.1059 1.1061 1.1066 1.1065 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 5 6 6 7 5 5 5 9 9 10 3 3 3 4 4 21 3 3 12 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 4 4 4 35 35 36 6 6 14 6 6 15 12 12 16 13 13 16 1 1 14 1 1 2 17 17 17 19 19 42 18 18 18 20 20 44 19 19 19 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 6 7 8 7 8 8 9 10 11 10 11 11 4 21 22 21 22 22 12 13 13 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 15 39 39 16 40 40 16 41 41 14 15 15 2 18 18 19 42 43 42 43 43 20 44 45 44 45 45 46 47 48 47 48 48 125.3886 112.3482 106.1148 111.8752 107.0301 112.0718 106.9405 106.1251 112.0961 113.3305 107.2574 108.1982 109.5286 123.3182 106.4531 106.7839 106.7081 106.9448 105.3789 120.4432 122.5911 116.9059 111.5011 110.6875 110.377 107.8313 107.9628 108.3648 110.9289 109.8409 112.6358 107.5388 107.9243 107.7868 111.0533 111.1674 110.7573 107.9605 107.9142 107.8485 110.9025 109.972 112.6633 107.6936 107.9275 107.4935 109.826 111.4703 112.193 108.0437 107.7543 107.3843 122.7877 119.7648 117.4475 121.5899 120.2616 118.1483 118.4187 120.9193 120.662 119.8266 121.2327 118.9407 126.0957 113.4346 120.4691 124.7731 108.6646 126.562 113.1907 107.8469 108.1389 110.7659 111.0808 105.461 111.7698 109.2582 109.2917 110.2083 110.1493 105.9918 111.2764 111.3188 110.999 107.6758 107.6921 107.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 3 3 13 13 3 3 12 12 6 6 38 38 6 6 39 39 12 12 40 40 13 13 41 41 1 1 1 2 2 2 17 17 17 42 42 42 43 43 43 18 18 18 44 44 44 45 45 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 16 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 14 15 2 18 4 21 22 4 21 22 4 21 22 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 21 22 3 21 22 3 21 22 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 38 14 38 15 39 15 39 16 40 16 40 16 41 16 41 1 15 1 15 1 14 1 14 19 42 43 19 42 43 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 -0.3957 179.8895 -0.6799 179.1566 71.9335 -164.503 -52.2993 -171.4263 -47.8629 64.3409 -55.142 68.4215 -179.3747 52.225 -130.6769 -63.8656 113.2325 179.1953 -3.7066 -56.3489 -176.3859 63.6455 63.8121 -56.2249 -176.1935 -175.9145 64.0486 -55.9201 -168.4819 -49.7315 70.4221 64.2937 -176.9559 -56.8023 -52.6992 66.0512 -173.7952 -164.2772 72.2741 -40.1162 78.9364 -44.5124 -156.9026 -45.6743 -169.1231 78.4867 64.6903 -55.5333 -175.4177 -175.3205 64.4559 -55.4285 -57.2478 -177.4714 62.6441 54.2949 173.3041 -66.8055 -61.8089 57.2003 177.0906 -179.0135 -60.0043 59.8861 -174.357 -54.6469 65.8304 -56.9583 62.7518 -176.7708 59.6538 179.3639 -60.1588 177.7955 -2.1669 0.5371 -179.4253 -177.6188 2.4947 -0.4243 179.6892 -0.3 179.7595 179.6632 -0.2772 0.0856 -179.9246 179.9744 -0.0358 -179.7628 -0.0664 0.1778 179.8743 179.9026 0.17 -0.0874 -179.82 176.9399 -60.1617 53.4279 -3.2273 119.6711 -126.7393 179.1512 56.9065 -58.6554 57.8843 -64.3604 -179.9223 -58.9699 178.7854 63.2235 -60.1109 60.0047 179.9683 61.5879 -178.2965 -58.3329 178.1888 -61.6957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285874 0.000000 5.714579 6.622682 0.000000 6.724989 7.351165 2.698589 0.000000 6.476065 7.035614 1.553207 1.554620 0.000000 4.184694 5.202601 1.530292 3.298510 2.552099 0.000000 6.306996 7.004405 1.551805 3.980696 2.507089 2.465698 0.000000 6.456840 7.732925 1.537282 3.185909 2.542942 2.552012 2.491637 0.000000 7.604476 7.827054 3.955391 1.549784 2.494017 4.506351 4.967263 4.638219 0.000000 7.781445 8.678419 3.375001 1.541898 2.557548 4.241535 4.640612 3.138748 2.500166 0.000000 5.607746 6.369308 3.134463 1.535472 2.572387 3.006549 4.592902 3.618824 2.503293 2.509899 0.000000 3.720190 4.147592 2.534210 3.735181 3.004176 1.406436 3.072857 3.855735 4.546978 5.011139 3.341215 0.000000 3.621106 5.209235 2.570727 4.186726 3.744952 1.404831 3.483949 2.886213 5.534266 4.851578 3.548070 2.415922 0.000000 2.486720 2.788738 3.834412 4.844881 4.343370 2.447599 4.333253 4.997480 5.573334 6.126273 4.094553 1.396145 2.810588 0.000000 2.327355 4.221201 3.853696 5.201760 4.887910 2.438931 4.633325 4.278624 6.411762 5.991097 4.262866 2.798161 1.395024 2.449127 0.000000 1.401043 2.852796 4.319783 5.454816 5.101985 2.790283 4.952593 5.136845 6.404220 6.525907 4.477932 2.392763 2.403235 1.395481 1.402081 0.000000 1.391523 1.201999 6.682358 7.530716 7.276924 5.176209 7.164313 7.600487 8.197186 8.726988 6.426589 4.389991 4.858617 3.001726 3.657325 2.471966 0.000000 2.316262 2.457106 7.992730 8.843981 8.664279 6.465879 8.496358 8.773055 9.555870 9.955958 7.643194 5.818672 5.927436 4.452070 4.592450 3.679051 1.502492 0.000000 3.612960 2.943932 9.111946 9.661464 9.598489 7.604195 9.656992 9.980326 10.184786 10.842994 8.416456 6.802939 7.197578 5.416144 5.908676 4.879171 2.501553 1.534139 0.000000 4.796823 4.415920 10.451904 11.056153 11.016159 8.927724 10.992713 11.225806 11.630074 12.173580 9.764297 8.218444 8.382335 6.833917 7.031353 6.152948 3.853770 2.525514 1.524310 0.000000 7.521139 8.048551 2.163925 2.162729 1.108498 3.478803 2.633732 2.801037 2.780999 2.666274 3.496495 3.977297 4.636294 5.353087 5.862273 6.133268 8.321503 9.719031 10.668411 12.090213 0.000000 6.268084 6.474258 2.164168 2.167631 1.109666 2.730413 2.711472 3.484647 2.545843 3.471473 2.936581 2.627542 4.084695 3.924208 5.027317 4.934939 6.882552 8.334273 9.170718 10.636074 1.759707 0.000000 6.203101 6.544588 2.208723 4.258270 2.742519 2.743694 1.094045 3.467987 4.978408 5.185710 4.837539 2.811999 3.938560 4.021892 4.883013 4.890347 6.871843 8.268271 9.335669 10.716854 2.931225 2.484064 0.000000 6.093528 6.976140 2.196037 4.853576 3.477509 2.682702 1.095420 2.766782 5.959052 5.427681 5.260457 3.387671 3.330702 4.432659 4.383967 4.823742 7.013929 8.248778 9.512529 10.768150 3.672225 3.704867 1.761393 0.000000 7.390811 8.071539 2.202233 4.243393 2.784515 3.442458 1.093827 2.712159 5.127983 4.650738 5.142077 4.092321 4.414737 5.395332 5.643236 6.029137 8.254233 9.589239 10.744220 12.085017 2.450299 3.123411 1.764955 1.765009 0.000000 6.336235 7.803379 2.196059 4.226772 3.509449 2.821260 2.732433 1.094501 5.695776 4.177150 4.459170 4.185146 2.757368 5.169982 4.079048 5.097808 7.552652 8.626061 9.935669 11.099938 3.775374 4.332659 3.766657 2.554994 3.021643 0.000000 7.522970 8.703258 2.181865 3.436244 2.762114 3.501635 2.741379 1.096104 4.731799 3.076128 4.235961 4.695238 3.973454 5.933047 5.367879 6.183128 8.634128 9.838402 11.030562 12.296634 2.571289 3.765864 3.740339 3.140980 2.504550 1.761849 0.000000 6.416306 7.807830 2.192424 2.895156 2.828020 2.848996 3.471946 1.098950 4.425961 2.602017 3.076603 4.145502 2.925550 5.162038 4.226181 5.165048 7.600098 8.707305 9.864281 11.079970 3.234076 3.831563 4.350374 3.779087 3.742331 1.778305 1.763741 0.000000 7.183163 7.118861 4.159734 2.201315 2.763387 4.455240 5.038558 5.133796 1.093952 3.472544 2.753702 4.156163 5.571296 5.061448 6.287540 6.043776 7.614690 9.007313 9.541151 11.018401 3.219422 2.361448 4.825431 6.019812 5.337083 6.126695 5.355294 5.024424 0.000000 8.482366 8.656960 4.267221 2.202155 2.727290 5.096312 5.036526 4.891177 1.093406 2.769747 3.473703 5.185150 6.213657 6.327889 7.203044 7.227602 9.075469 10.471591 11.128591 12.591510 2.566257 2.793762 5.036926 6.092924 4.974422 5.969326 4.747988 4.826415 1.767702 0.000000 8.071070 8.320200 4.838836 2.196300 3.468952 5.281737 5.972457 5.344336 1.094439 2.731777 2.756370 5.345434 6.152633 6.236066 6.946687 6.961349 8.648692 9.936225 10.476495 11.886625 3.760504 3.599484 6.035550 6.928425 6.136948 6.399843 5.446072 4.936978 1.759827 1.762124 0.000000 8.616778 9.440499 3.660952 2.195944 2.755479 4.810911 4.645075 3.373009 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AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357908 0.000000 5.828623 6.806050 0.000000 6.995872 7.709018 2.768482 0.000000 6.625780 7.265407 1.574450 1.571057 0.000000 4.280064 5.364666 1.549441 3.430797 2.595156 0.000000 6.437301 7.176152 1.566338 4.017982 2.510241 2.505148 0.000000 6.556109 7.910789 1.549993 3.274698 2.588412 2.570633 2.504141 0.000000 7.832918 8.137714 3.998908 1.558054 2.501086 4.590496 4.962602 4.730712 0.000000 8.137274 9.096687 3.493942 1.555670 2.593652 4.439008 4.694519 3.313289 2.507143 0.000000 5.968742 6.837969 3.231587 1.550727 2.608194 3.201452 4.701482 3.686990 2.518217 2.537262 0.000000 3.786688 4.283165 2.578490 3.951205 3.108007 1.420414 3.093257 3.900256 4.710478 5.261089 3.657622 0.000000 3.690593 5.347506 2.604868 4.299803 3.782230 1.419542 3.574214 2.907694 5.609798 5.064166 3.694225 2.420241 0.000000 2.537551 2.909904 3.896269 5.087462 4.458817 2.486286 4.381132 5.055228 5.767889 6.417889 4.454103 1.411563 2.828327 0.000000 2.375832 4.334461 3.902984 5.359073 4.950162 2.469478 4.727521 4.315276 6.526637 6.249058 4.476820 2.801492 1.409571 2.451905 0.000000 1.432066 2.955976 4.403004 5.688680 5.219587 2.854461 5.051742 5.207174 6.591146 6.837520 4.804925 2.427857 2.439591 1.414669 1.409893 0.000000 1.411140 1.248512 6.823112 7.842268 7.462029 5.296015 7.310922 7.727160 8.468783 9.111752 6.837632 4.485916 4.949327 3.082736 3.724154 2.526410 0.000000 2.382245 2.476023 8.168911 9.179223 8.874862 6.623059 8.684924 8.938239 9.848031 10.379580 8.067844 5.942233 6.065557 4.558761 4.714181 3.773042 1.520126 0.000000 3.771997 2.901345 9.376095 10.258499 9.958809 7.851383 9.816648 10.268956 10.758385 11.546632 9.170444 6.990252 7.448570 5.578726 6.145840 5.061858 2.555828 1.541435 0.000000 4.935032 4.429268 10.705416 11.605740 11.354131 9.163146 11.173881 11.490900 12.159668 12.832729 10.444980 8.405143 8.612058 6.998913 7.245784 6.320397 3.919809 2.553455 1.542772 0.000000 7.650506 8.246234 2.168972 2.169453 1.111118 3.503478 2.578536 2.856829 2.792895 2.674222 3.522729 4.041840 4.673514 5.434201 5.917749 6.229813 8.481057 9.907577 10.981829 12.389586 0.000000 6.376738 6.665957 2.171927 2.171126 1.109031 2.736699 2.726615 3.516033 2.520338 3.487704 2.973588 2.698911 4.086386 4.003981 5.048507 5.011561 7.030647 8.501997 9.460724 10.912833 1.765822 0.000000 6.354028 6.725979 2.223418 4.274338 2.724308 2.790885 1.105120 3.488289 4.929898 5.206411 4.951652 2.835106 4.040435 4.080020 4.994944 5.007978 7.038605 8.475060 9.476093 10.893729 2.840032 2.476849 0.000000 6.202712 7.108289 2.213206 4.919973 3.494184 2.715094 1.105288 2.779644 5.977883 5.528914 5.401964 3.367955 3.439070 4.441295 4.485501 4.902328 7.128785 8.415000 9.594862 10.884492 3.636656 3.720286 1.786343 0.000000 7.528856 8.261150 2.210118 4.227202 2.770613 3.481835 1.106473 2.706726 5.087924 4.620207 5.189789 4.133211 4.496496 5.460144 5.735107 6.135316 8.413963 9.788822 10.920736 12.280229 2.373156 3.148933 1.788795 1.793483 0.000000 6.477952 7.989780 2.202660 4.351067 3.545661 2.868858 2.684035 1.106383 5.801690 4.392926 4.617605 4.217992 2.872014 5.230852 4.195582 5.206190 7.704986 8.832375 10.212234 11.368600 3.783743 4.348901 3.738941 2.499200 2.940686 0.000000 7.631194 8.886735 2.187528 3.399929 2.749514 3.522441 2.780595 1.104735 4.724570 3.074278 4.181542 4.742632 4.006251 5.995346 5.415328 6.261614 8.769240 10.012165 11.319102 12.565442 2.583934 3.768467 3.773523 3.207450 2.523696 1.783587 0.000000 6.445604 7.956278 2.222087 3.104133 2.955661 2.834814 3.496955 1.103764 4.655087 2.968371 3.180507 4.192111 2.833394 5.201659 4.159769 5.172702 7.673471 8.805699 10.172493 11.337296 3.404608 3.921984 4.388123 3.772558 3.766440 1.787188 1.784294 0.000000 7.331259 7.362485 4.187850 2.211448 2.780779 4.491224 5.049514 5.199707 1.106497 3.489075 2.746524 4.276392 5.581988 5.199808 6.324975 6.156500 7.812256 9.214735 10.015630 11.449518 3.262333 2.351984 4.801025 6.039186 5.340698 6.201171 5.354579 5.188135 0.000000 8.649410 8.881175 4.273188 2.213430 2.704127 5.131100 4.957135 4.980992 1.107206 2.793505 3.498504 5.267559 6.262453 6.439234 7.280523 7.353402 9.273872 10.697056 11.592531 13.026570 2.547467 2.719399 4.886975 6.036718 4.866264 6.041731 4.756408 5.085265 1.790474 0.000000 8.398157 8.736905 4.907319 2.207599 3.486610 5.419338 5.987791 5.452622 1.106387 2.710973 2.786842 5.577430 6.283741 6.519130 7.135587 7.236334 9.026701 10.338278 11.229740 12.585479 3.765333 3.595899 6.013170 6.975936 6.094669 6.543064 5.424641 5.191283 1.789286 1.789112 0.000000 8.954886 9.815441 3.811969 2.207939 2.809164 5.013889 4.708060 3.630155 2.766182 1.107181 3.510701 5.803160 5.782658 7.067386 7.044419 7.602864 9.903346 11.223588 12.370232 13.696117 2.428997 3.677136 5.202842 5.607060 4.385342 4.677441 3.072316 3.559029 3.806614 2.593601 3.062910 0.000000 8.647731 9.590363 4.505460 2.195875 3.547387 5.276206 5.769009 4.304221 2.712919 1.106966 2.776885 6.020307 5.790571 7.064843 6.862152 7.429928 9.590667 10.804359 11.940360 13.191255 3.686208 4.307670 6.232698 6.598243 5.722135 5.356297 4.106683 3.779794 3.721444 3.113862 2.445238 1.787796 0.000000 7.924989 9.145416 3.320370 2.226456 2.932510 4.243035 4.582348 2.684097 3.498411 1.102430 2.814810 5.303628 4.614852 6.421554 5.851086 6.643147 9.021800 10.219372 11.481778 12.704686 3.075405 3.967441 5.288421 5.244554 4.530362 3.670477 2.486753 2.143730 4.382256 3.825800 3.735216 1.786794 1.781683 0.000000 6.634930 7.470183 4.302138 2.189800 3.556815 4.279947 5.773581 4.596296 2.723268 2.770500 1.107173 4.675929 4.630819 5.333658 5.287493 5.603905 7.451105 8.594221 9.648454 10.869173 4.343363 3.900869 6.020095 6.490302 6.192344 5.539828 4.991008 3.945123 3.033524 3.762720 2.529385 3.786048 2.549121 3.144449 0.000000 5.230966 5.852177 3.391137 2.209073 2.839819 2.970161 4.723764 4.203927 2.795816 3.514066 1.104951 3.004013 3.563007 3.622080 4.095168 4.116181 5.955266 7.233913 8.248857 9.571391 3.876902 2.802462 4.760705 5.390884 5.377519 5.033459 4.826479 3.857379 2.565544 3.804041 3.188243 4.380121 3.794410 3.841108 1.790141 0.000000 5.562933 6.793836 3.020479 2.217437 2.937055 2.847657 4.579528 3.140315 3.504399 2.809289 1.104034 3.632306 2.960410 4.355991 3.796865 4.412381 6.604906 7.748782 8.977503 10.176995 3.855579 3.497257 5.017835 5.094787 5.122079 3.937175 3.804271 2.430445 3.790863 4.384440 3.793278 3.834971 3.149694 2.636916 1.786114 1.780104 0.000000 4.676791 4.712539 2.776633 3.866817 2.879338 2.182712 2.995433 4.285911 4.319805 5.271447 3.897761 1.095930 3.422231 2.149345 3.897137 3.409096 5.159952 6.665658 7.557720 9.033711 3.675598 2.132313 2.403903 3.506678 3.918908 4.727232 4.935998 4.709757 3.766161 4.727781 5.276228 5.659561 6.048105 5.505574 4.890973 3.217276 4.140676 0.000000 4.529361 6.366522 2.828828 4.489226 4.084276 2.185442 3.846724 2.508959 5.946541 4.918614 3.959942 3.423496 1.093717 3.921676 2.153530 3.418352 5.864323 6.853998 8.298556 9.368465 4.844332 4.635849 4.551882 3.637477 4.590891 2.296309 3.588388 2.255483 6.108651 6.557907 6.550536 5.628655 5.635119 4.254550 4.812951 4.115016 3.032489 4.345595 0.000000 2.822846 2.236264 4.760504 5.742200 5.125140 3.470847 5.089751 6.032742 6.180137 7.170551 5.146017 2.182285 3.918483 1.090164 3.441988 2.182368 2.832791 4.350548 5.104223 6.604056 6.059744 4.473374 4.583123 5.197300 6.143181 6.243431 6.917342 6.216596 5.448410 6.822792 6.920575 7.780527 7.775867 7.291369 5.950213 4.188356 5.212746 2.477161 5.011834 0.000000 2.534178 4.803054 4.790301 6.182439 5.888182 3.464526 5.629982 4.935710 7.412174 6.923396 5.195769 3.895791 2.187333 3.434864 1.094418 2.163073 3.943244 4.604358 6.121323 7.029359 6.834880 6.077037 5.989877 5.281536 6.592162 4.683412 6.036355 4.648754 7.267654 8.201490 7.939651 7.766419 7.468323 6.408804 5.890520 4.909783 4.387790 4.991288 2.493174 4.335370 0.000000 2.615258 3.153534 8.313857 9.608693 9.189230 6.784264 8.724155 8.985835 10.397695 10.744509 8.555813 6.227417 6.111088 4.901714 4.744457 3.983451 2.138245 1.108398 2.194559 2.798409 10.183746 8.881618 8.577353 8.317691 9.821413 8.743570 10.070330 8.904008 9.824601 11.207545 10.945894 11.562008 11.238950 10.491881 9.156414 7.792310 8.129744 7.010566 6.816487 4.817805 4.499631 0.000000 2.566050 3.190791 8.301865 9.109177 8.975373 6.758157 8.994144 8.947529 9.818672 10.226550 7.871030 6.225787 6.060798 4.903630 4.683682 3.950089 2.141418 1.107527 2.197893 2.811448 10.043541 8.693673 8.881759 8.762643 10.082403 8.876757 10.032801 8.679965 9.247147 10.735985 10.209815 11.139180 10.562086 10.028683 8.288243 7.102767 7.497778 7.026379 6.753429 4.845209 4.412371 1.763425 0.000000 4.085947 2.797063 9.413890 10.457583 10.011931 7.928627 9.684027 10.398004 10.915560 11.798960 9.496347 6.965281 7.655889 5.574677 6.422425 5.245614 2.779098 2.173354 1.105880 2.186737 10.984510 9.440196 9.255167 9.434229 10.780502 10.312993 11.421544 10.417619 10.130122 11.675226 11.469970 12.552783 12.266834 11.765786 10.059574 8.540910 9.347801 7.433024 8.558893 4.977726 6.513602 2.552222 3.102585 0.000000 4.064180 2.856400 9.418482 10.015867 9.832326 7.920868 9.943990 10.378370 10.381889 11.343618 8.898169 6.980196 7.627666 5.592422 6.387945 5.232823 2.793232 2.173949 1.106098 2.186147 10.871338 9.280993 9.555140 9.843800 11.035018 10.438705 11.402463 10.239122 9.588172 11.240410 10.785303 12.179555 11.663496 11.367933 9.289195 7.931454 8.816170 7.465754 8.519327 5.022110 6.460833 3.101177 2.549476 1.766470 0.000000 5.102454 4.869333 10.869334 12.000390 11.652158 9.332948 11.253724 11.585102 12.656683 13.184987 10.879311 8.655919 8.701020 7.271765 7.322389 6.499345 4.238013 2.823388 2.200807 1.106554 12.661921 11.257726 11.018565 10.859096 12.355984 11.357416 12.668740 11.472896 11.990024 13.495957 13.137266 14.029385 13.604827 12.982740 11.371590 10.050035 10.526168 9.333831 9.400489 6.958261 7.020967 2.614207 3.174435 2.556103 3.112719 0.000000 5.083870 4.903893 10.872396 11.612168 11.495600 9.325323 11.479865 11.566134 12.193415 12.773419 10.354297 8.667332 8.674750 7.284862 7.290626 6.487968 4.246844 2.823176 2.201307 1.106508 12.561919 11.122356 11.273859 11.219854 12.580305 11.471774 12.650215 11.307981 11.529943 13.116626 12.536305 13.691641 13.056123 12.618014 10.687254 9.530690 10.050460 9.359642 9.362774 6.990033 6.970103 3.157120 2.628553 3.113415 2.556628 1.786718 0.000000 5.881444 5.032837 11.565881 12.396781 12.144782 10.036025 11.992846 12.424207 12.853672 13.673615 11.256527 9.185081 9.571836 7.773618 8.229865 7.223750 4.742809 3.516863 2.196022 1.104858 13.172263 11.634868 11.640571 11.734185 13.097658 12.332947 13.485127 12.294025 12.084929 13.707055 13.269807 14.522223 14.016966 13.602152 11.658095 10.337594 11.059735 9.730144 10.369332 7.262591 8.074077 3.816408 3.827197 2.530359 2.529158 1.785571 1.785664 0.000000 0.7590157 0.1187809 0.1138011 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= 244 245 245 245 245 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 15576 NPrTT= 77532 LenC2= 12929 LenP2D= 40185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.445820617194 -851.514476216498 -0.068655599305 -851.835914692566 -0.321438476068 -850.497322757996 1.338591934570 -851.853453257274 -1.356130499277 -852.001031887495 -0.147578630222 -852.004513742347 -0.003481854852 -852.004795055159 -0.000281312812 -852.004882977065 -0.000087921906 -852.004892589232 -0.000009612167 -852.005021089315 -0.000128500083 -852.005021478963 -0.000000389648 -852.005021468003 0.000000010960 -852.005021665042 -0.000000197039 -852.005021698385 -0.000000033343 -852.005021699246 -0.000000000861 -852.005021699397 -0.000000000151 -852.005021699408 -0.000000000011 -852.005021699 18 8.485289576723e+02 -5.142030952606e+03 1.861540173881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.25549431e-02 -1.53770349e-01 -5.32145422e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 0.003031944 -0.002886638 -0.012834288 -0.006742677 0.019381766 0.069306384 -0.003483070 -0.003968903 0.000349015 -0.003106316 0.004375530 0.002414510 -0.001690178 0.000353810 0.006326238 -0.008580853 -0.000670283 0.001470782 -0.000489517 -0.001873736 0.000480179 0.001025124 0.001755796 -0.003478287 0.000973468 -0.000928839 -0.002563460 0.001454953 -0.000256121 -0.004340830 0.003093393 0.000156152 -0.000772155 -0.003246839 -0.001414684 0.002881830 -0.002730702 -0.003841056 -0.007515480 0.000355578 0.004049724 0.015460297 -0.002245021 -0.000307780 0.000921425 0.003428272 -0.002383460 -0.009417624 0.013866248 -0.018393292 -0.061813245 0.010477279 0.001456012 -0.002833555 0.000597530 0.001928007 0.007220849 0.006060869 0.003516851 0.000655766 -0.001439322 -0.000856338 -0.000074863 -0.000954432 0.000432773 -0.000653902 0.002895099 0.002180038 0.006477384 0.003568610 -0.004940630 -0.003283041 -0.008878427 -0.000193446 0.000026309 0.002523492 -0.006498387 -0.001986613 -0.005753443 -0.000190551 0.002070409 0.003470000 -0.003345495 -0.003099318 0.005983476 -0.000856052 0.005903272 -0.007793324 -0.002985616 0.003586647 -0.000584756 0.006730491 -0.004558569 -0.007647923 -0.002819150 0.003647698 0.000055504 0.008141715 -0.001625699 -0.002238573 0.001988878 -0.002400756 -0.002894586 0.007987792 -0.002638652 0.003917485 0.000226015 0.003745414 0.001873741 -0.002531674 -0.003855853 0.000559191 0.000223634 0.002211564 -0.001683093 0.000066800 -0.001773505 -0.001367874 -0.000817309 -0.002494122 0.003593348 -0.000462418 -0.002778787 -0.000179317 0.002094861 0.002198937 -0.002678488 0.000044477 0.006180864 -0.000533487 -0.000431790 -0.002915319 -0.000230606 -0.001295280 -0.000760732 0.001399863 -0.006276574 0.001574004 -0.000696784 0.000673000 -0.006542244 0.003665140 0.003661380 0.001901122 0.069306384 0.009030676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.019982356999 -852.020031597231 -0.000049240232 -852.019892703836 0.000138893395 -852.019893209097 -0.000000505262 -852.019893024272 0.000000184825 -852.019893293701 -0.000000269429 -852.019893310849 -0.000000017148 -852.019893311803 -0.000000000954 -852.019893312004 -0.000000000201 -852.019893312005 -0.000000000001 -852.019893312 10 8.474927774896e+02 -5.077099776980e+03 1.829704004640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815356 -18.766579 -10.035705 -9.968006 -9.919421 -9.914433 -9.910842 -9.907785 -9.906860 -9.904073 -9.903788 -9.903107 -9.897580 -9.887285 -9.886448 -9.882086 -9.881995 -9.875047 -9.874076 -9.869492 -1.013447 -0.943885 -0.784055 -0.748635 -0.728566 -0.717306 -0.680453 -0.675887 -0.641402 -0.620958 -0.605692 -0.605133 -0.601697 -0.585349 -0.550272 -0.536169 -0.511133 -0.497152 -0.468417 -0.449068 -0.435686 -0.435226 -0.420516 -0.402105 -0.399811 -0.398766 -0.392369 -0.387568 -0.386899 -0.375877 -0.369638 -0.363003 -0.358725 -0.352178 -0.345288 -0.343290 -0.333747 -0.329268 -0.327002 -0.320568 -0.314597 -0.311471 -0.308860 -0.304341 -0.303079 -0.299757 -0.290660 -0.287701 -0.283805 -0.282000 -0.268965 -0.261624 -0.256322 -0.229157 -0.226852 -0.202730 -0.058660 -0.038821 -0.019538 0.055721 0.071818 0.083793 0.093041 0.097353 0.099460 0.101519 0.108939 0.111797 0.114797 0.125077 0.127271 0.129270 0.132713 0.136972 0.141469 0.145742 0.154082 0.157203 0.157836 0.162646 0.164093 0.164400 0.171660 0.174960 0.174993 0.179015 0.183054 0.190925 0.191337 0.196163 0.198388 0.205840 0.209519 0.214135 0.217509 0.222708 0.225030 0.231481 0.233565 0.240763 0.248608 0.257706 0.260204 0.263061 0.263911 0.274888 0.277819 0.283905 0.287385 0.290804 0.295524 0.299756 0.305636 0.310165 0.313501 0.323209 0.327349 0.337004 0.348552 0.350471 0.353596 0.357506 0.364515 0.366332 0.374122 0.378654 0.395517 0.402134 0.402997 0.403718 0.407314 0.419260 0.421213 0.429750 0.433057 0.435863 0.450786 0.454334 0.457502 0.463155 0.473776 0.482233 0.494087 0.502765 0.509078 0.516935 0.528308 0.535432 0.547547 0.559291 0.571568 0.585966 0.614982 0.627683 0.635922 0.640451 0.652411 0.665112 0.695309 0.710276 0.722406 0.729201 0.760645 0.765127 0.821930 0.833789 0.848029 0.864486 0.872031 0.891004 0.899006 0.924543 0.929288 0.938996 0.957211 0.971085 0.976674 0.982957 0.996319 1.017274 1.025925 1.037542 1.043616 1.051796 1.053188 1.069063 1.075696 1.092351 1.094979 1.097530 1.109796 1.115636 1.118725 1.143034 1.153566 1.171624 1.176875 1.184146 1.205441 1.208422 1.223054 1.248996 1.269407 1.279375 1.283397 1.312910 1.321722 1.341098 1.356985 1.390938 1.415121 1.463129 1.492390 1.524823 1.669664 1.743360 22.334840 22.397378 22.514820 22.540503 22.562764 22.584077 22.605085 22.630207 22.636009 22.650132 22.653444 22.660063 22.664640 22.676370 22.711177 22.736574 22.745462 22.795231 41.510698 41.540130 29.114881 29.116716 15.957634 15.957035 15.960091 15.955857 15.954891 15.961537 15.953816 15.953789 15.954317 15.953823 15.958826 15.957305 15.957694 15.955777 15.956233 15.956435 15.956428 15.956155 2.513887 2.808376 1.492147 1.384899 1.428738 1.394317 1.606780 1.606660 1.550137 1.299238 1.358345 1.335121 1.361334 1.682991 1.472106 1.437265 1.582620 1.287686 1.295658 1.548404 1.300074 1.104522 1.502126 1.582634 0.990394 1.165462 1.284711 1.255592 1.050786 1.212139 1.167295 1.024535 1.315040 1.032707 1.157566 1.094510 1.098584 1.112278 1.529333 1.382952 1.260536 1.177906 1.150411 1.312806 1.232701 1.639898 1.243422 1.451565 1.506043 1.307578 1.320565 1.352396 1.414442 2.427198 1.144636 1.545094 2.012846 1.384396 1.848121 1.642866 1.733768 1.110422 1.595829 1.159666 1.133474 1.095989 1.340883 1.214497 1.199276 1.166749 1.155189 1.164033 1.156295 1.240132 1.191973 0.965497 1.270580 1.258421 1.122482 1.258657 1.174006 1.460753 1.136146 0.992865 1.061667 1.167386 1.325572 1.124645 1.375269 1.270959 1.320488 1.246641 1.364288 1.119022 1.470087 1.350833 1.497172 1.530994 1.343042 1.404762 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.286622 -0.224356 0.144588 0.298464 -0.412153 0.509047 -0.719626 -0.781191 -0.730258 -0.727874 -0.718413 -0.408923 -0.388620 -0.364952 -0.441502 0.348552 0.216951 -0.487441 -0.339643 -0.683825 0.189521 0.191861 0.218006 0.224129 0.208966 0.214008 0.221244 0.213466 0.212756 0.210561 0.211222 0.205119 0.206455 0.231018 0.201062 0.226944 0.219603 0.228408 0.252960 0.298329 0.251536 0.241901 0.242772 0.218914 0.216181 0.208499 0.208742 0.223613 0.00000 -1.24168409e-01 -2.02965201e-01 -5.73132073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3156 -0.5159 -1.4568 1.5773 -109.2795 -124.9821 -124.7816 0.5005 -5.9824 0.3197 10.4016 -5.3010 -5.1005 0.5005 -5.9824 0.3197 86.4719 -46.1546 -16.7607 5.3863 -23.9042 -15.3540 -10.5654 -22.3721 -7.5034 -4.0170 -10631.1064 -1388.9111 -870.7656 241.6306 -332.5373 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0.000000185 0.000002482 -0.000001860 0.000002702 -0.000003283 248.19139999999987 AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229396 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8367.inp" -scrdir="/scratch/" chk=000229396-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 000229396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000078 0.092838 0.025015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.265059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.8830755757 256 592 256 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357909 0.000000 5.828624 6.806051 0.000000 6.995872 7.709019 2.768483 0.000000 6.625780 7.265408 1.574450 1.571057 0.000000 4.280064 5.364665 1.549442 3.430797 2.595157 0.000000 6.437302 7.176151 1.566338 4.017982 2.510241 2.505148 0.000000 6.556109 7.910789 1.549993 3.274698 2.588412 2.570633 2.504141 0.000000 7.832918 8.137713 3.998908 1.558054 2.501086 4.590496 4.962602 4.730712 0.000000 8.137274 9.096687 3.493942 1.555669 2.593652 4.439009 4.694519 3.313289 2.507143 0.000000 5.968742 6.837968 3.231587 1.550727 2.608194 3.201452 4.701482 3.686989 2.518217 2.537261 0.000000 3.786689 4.283165 2.578490 3.951205 3.108007 1.420413 3.093256 3.900255 4.710478 5.261089 3.657621 0.000000 3.690594 5.347506 2.604868 4.299803 3.782230 1.419542 3.574213 2.907694 5.609798 5.064166 3.694225 2.420241 0.000000 2.537551 2.909904 3.896269 5.087463 4.458817 2.486285 4.381132 5.055227 5.767889 6.417889 4.454102 1.411563 2.828327 0.000000 2.375832 4.334461 3.902984 5.359073 4.950162 2.469478 4.727521 4.315276 6.526637 6.249058 4.476819 2.801492 1.409571 2.451905 0.000000 1.432066 2.955975 4.403005 5.688681 5.219588 2.854461 5.051742 5.207174 6.591146 6.837520 4.804924 2.427858 2.439592 1.414669 1.409893 0.000000 1.411140 1.248512 6.823113 7.842269 7.462030 5.296015 7.310922 7.727161 8.468783 9.111752 6.837633 4.485917 4.949328 3.082736 3.724155 2.526410 0.000000 2.382245 2.476023 8.168912 9.179224 8.874862 6.623059 8.684924 8.938239 9.848031 10.379580 8.067844 5.942234 6.065558 4.558762 4.714182 3.773042 1.520126 0.000000 3.771996 2.901345 9.376095 10.258499 9.958810 7.851382 9.816648 10.268956 10.758385 11.546632 9.170444 6.990252 7.448570 5.578727 6.145840 5.061857 2.555828 1.541435 0.000000 4.935032 4.429269 10.705416 11.605741 11.354132 9.163145 11.173881 11.490900 12.159668 12.832729 10.444979 8.405144 8.612059 6.998913 7.245784 6.320397 3.919808 2.553455 1.542772 0.000000 7.650507 8.246234 2.168972 2.169453 1.111118 3.503479 2.578536 2.856829 2.792895 2.674222 3.522729 4.041840 4.673514 5.434202 5.917749 6.229814 8.481057 9.907577 10.981829 12.389587 0.000000 6.376739 6.665957 2.171927 2.171126 1.109031 2.736699 2.726614 3.516033 2.520338 3.487703 2.973588 2.698911 4.086386 4.003981 5.048507 5.011561 7.030648 8.501998 9.460724 10.912833 1.765822 0.000000 6.354028 6.725979 2.223418 4.274338 2.724308 2.790885 1.105120 3.488289 4.929897 5.206411 4.951652 2.835106 4.040435 4.080019 4.994944 5.007979 7.038606 8.475061 9.476093 10.893729 2.840032 2.476848 0.000000 6.202713 7.108289 2.213206 4.919974 3.494184 2.715094 1.105289 2.779644 5.977883 5.528914 5.401964 3.367955 3.439070 4.441294 4.485501 4.902329 7.128785 8.415000 9.594862 10.884492 3.636657 3.720286 1.786344 0.000000 7.528857 8.261150 2.210118 4.227202 2.770613 3.481835 1.106474 2.706726 5.087924 4.620208 5.189789 4.133211 4.496496 5.460145 5.735108 6.135317 8.413964 9.788822 10.920736 12.280229 2.373156 3.148933 1.788795 1.793483 0.000000 6.477952 7.989779 2.202660 4.351067 3.545661 2.868858 2.684035 1.106383 5.801690 4.392927 4.617604 4.217992 2.872013 5.230851 4.195582 5.206191 7.704986 8.832375 10.212234 11.368599 3.783744 4.348900 3.738941 2.499201 2.940687 0.000000 7.631195 8.886735 2.187528 3.399929 2.749514 3.522441 2.780596 1.104735 4.724570 3.074278 4.181542 4.742632 4.006250 5.995346 5.415329 6.261615 8.769241 10.012165 11.319102 12.565442 2.583934 3.768467 3.773524 3.207451 2.523697 1.783588 0.000000 6.445605 7.956278 2.222088 3.104133 2.955661 2.834815 3.496956 1.103764 4.655087 2.968371 3.180506 4.192111 2.833394 5.201659 4.159770 5.172703 7.673472 8.805700 10.172493 11.337297 3.404608 3.921984 4.388124 3.772559 3.766441 1.787188 1.784294 0.000000 7.331259 7.362485 4.187850 2.211448 2.780779 4.491224 5.049513 5.199707 1.106497 3.489075 2.746524 4.276392 5.581988 5.199808 6.324975 6.156500 7.812256 9.214735 10.015630 11.449518 3.262333 2.351984 4.801024 6.039186 5.340698 6.201170 5.354579 5.188135 0.000000 8.649411 8.881175 4.273188 2.213431 2.704127 5.131100 4.957135 4.980992 1.107206 2.793505 3.498505 5.267559 6.262453 6.439235 7.280523 7.353403 9.273872 10.697056 11.592532 13.026570 2.547468 2.719399 4.886975 6.036719 4.866264 6.041732 4.756408 5.085266 1.790474 0.000000 8.398157 8.736904 4.907319 2.207599 3.486610 5.419338 5.987790 5.452622 1.106387 2.710973 2.786843 5.577429 6.283741 6.519130 7.135587 7.236334 9.026701 10.338278 11.229740 12.585479 3.765333 3.595899 6.013170 6.975936 6.094670 6.543064 5.424641 5.191283 1.789286 1.789112 0.000000 8.954886 9.815441 3.811968 2.207939 2.809164 5.013890 4.708060 3.630155 2.766182 1.107181 3.510701 5.803159 5.782657 7.067386 7.044419 7.602864 9.903347 11.223589 12.370232 13.696117 2.428997 3.677136 5.202842 5.607060 4.385342 4.677441 3.072315 3.559029 3.806614 2.593601 3.062910 0.000000 8.647731 9.590363 4.505460 2.195875 3.547387 5.276206 5.769009 4.304221 2.712919 1.106965 2.776885 6.020306 5.790571 7.064843 6.862152 7.429928 9.590668 10.804359 11.940360 13.191255 3.686208 4.307671 6.232698 6.598243 5.722135 5.356297 4.106682 3.779794 3.721444 3.113862 2.445238 1.787797 0.000000 7.924989 9.145416 3.320370 2.226456 2.932510 4.243036 4.582347 2.684097 3.498411 1.102431 2.814810 5.303628 4.614851 6.421554 5.851086 6.643148 9.021801 10.219373 11.481779 12.704687 3.075404 3.967441 5.288421 5.244554 4.530362 3.670477 2.486753 2.143730 4.382256 3.825800 3.735217 1.786793 1.781683 0.000000 6.634930 7.470183 4.302138 2.189800 3.556816 4.279947 5.773580 4.596296 2.723268 2.770499 1.107173 4.675929 4.630819 5.333657 5.287493 5.603904 7.451105 8.594221 9.648454 10.869173 4.343363 3.900869 6.020095 6.490302 6.192345 5.539828 4.991007 3.945122 3.033525 3.762720 2.529385 3.786048 2.549121 3.144449 0.000000 5.230966 5.852177 3.391137 2.209073 2.839820 2.970161 4.723763 4.203927 2.795816 3.514066 1.104951 3.004012 3.563006 3.622079 4.095167 4.116180 5.955266 7.233913 8.248856 9.571390 3.876903 2.802462 4.760705 5.390884 5.377519 5.033458 4.826479 3.857378 2.565545 3.804042 3.188243 4.380121 3.794410 3.841109 1.790141 0.000000 5.562934 6.793836 3.020480 2.217437 2.937055 2.847657 4.579528 3.140316 3.504399 2.809289 1.104033 3.632306 2.960410 4.355991 3.796865 4.412381 6.604906 7.748782 8.977504 10.176995 3.855580 3.497257 5.017835 5.094788 5.122080 3.937175 3.804271 2.430445 3.790862 4.384440 3.793277 3.834971 3.149693 2.636916 1.786113 1.780103 0.000000 4.676791 4.712539 2.776633 3.866817 2.879338 2.182712 2.995433 4.285911 4.319804 5.271447 3.897760 1.095930 3.422232 2.149345 3.897137 3.409096 5.159953 6.665658 7.557720 9.033711 3.675598 2.132313 2.403903 3.506679 3.918909 4.727232 4.935998 4.709758 3.766161 4.727781 5.276227 5.659561 6.048104 5.505574 4.890972 3.217275 4.140675 0.000000 4.529362 6.366522 2.828828 4.489226 4.084275 2.185442 3.846723 2.508959 5.946541 4.918614 3.959942 3.423496 1.093717 3.921676 2.153530 3.418353 5.864323 6.853999 8.298556 9.368466 4.844332 4.635848 4.551882 3.637477 4.590891 2.296308 3.588388 2.255484 6.108651 6.557907 6.550536 5.628655 5.635119 4.254550 4.812951 4.115016 3.032490 4.345595 0.000000 2.822847 2.236264 4.760504 5.742201 5.125141 3.470847 5.089751 6.032742 6.180137 7.170551 5.146017 2.182286 3.918484 1.090165 3.441988 2.182367 2.832791 4.350548 5.104223 6.604056 6.059745 4.473374 4.583123 5.197300 6.143181 6.243432 6.917343 6.216596 5.448410 6.822792 6.920574 7.780527 7.775867 7.291370 5.950213 4.188356 5.212746 2.477161 5.011834 0.000000 2.534178 4.803054 4.790301 6.182439 5.888182 3.464526 5.629982 4.935710 7.412174 6.923396 5.195769 3.895791 2.187333 3.434864 1.094418 2.163074 3.943244 4.604359 6.121323 7.029359 6.834880 6.077037 5.989877 5.281535 6.592163 4.683411 6.036355 4.648755 7.267654 8.201490 7.939651 7.766419 7.468322 6.408804 5.890519 4.909782 4.387790 4.991288 2.493175 4.335370 0.000000 2.615258 3.153534 8.313858 9.608693 9.189231 6.784263 8.724154 8.985835 10.397694 10.744508 8.555813 6.227417 6.111088 4.901714 4.744457 3.983450 2.138244 1.108398 2.194558 2.798409 10.183746 8.881618 8.577353 8.317690 9.821413 8.743569 10.070330 8.904008 9.824600 11.207545 10.945894 11.562008 11.238949 10.491882 9.156413 7.792310 8.129745 7.010566 6.816488 4.817804 4.499631 0.000000 2.566049 3.190791 8.301866 9.109177 8.975373 6.758156 8.994144 8.947529 9.818672 10.226549 7.871030 6.225787 6.060799 4.903630 4.683682 3.950089 2.141418 1.107528 2.197892 2.811448 10.043541 8.693673 8.881759 8.762643 10.082403 8.876756 10.032801 8.679965 9.247146 10.735985 10.209814 11.139180 10.562085 10.028683 8.288242 7.102766 7.497778 7.026379 6.753429 4.845209 4.412372 1.763425 0.000000 4.085947 2.797064 9.413890 10.457583 10.011931 7.928627 9.684027 10.398004 10.915560 11.798960 9.496347 6.965281 7.655890 5.574678 6.422426 5.245614 2.779098 2.173354 1.105880 2.186737 10.984510 9.440197 9.255167 9.434229 10.780502 10.312993 11.421545 10.417620 10.130122 11.675226 11.469970 12.552783 12.266835 11.765787 10.059574 8.540910 9.347802 7.433024 8.558894 4.977726 6.513602 2.552222 3.102585 0.000000 4.064180 2.856401 9.418483 10.015867 9.832327 7.920868 9.943990 10.378370 10.381889 11.343618 8.898169 6.980196 7.627667 5.592422 6.387945 5.232823 2.793231 2.173949 1.106099 2.186146 10.871338 9.280994 9.555140 9.843800 11.035018 10.438705 11.402463 10.239123 9.588172 11.240411 10.785303 12.179555 11.663497 11.367934 9.289195 7.931454 8.816170 7.465754 8.519327 5.022110 6.460834 3.101177 2.549476 1.766469 0.000000 5.102454 4.869333 10.869335 12.000390 11.652159 9.332948 11.253724 11.585102 12.656683 13.184987 10.879311 8.655919 8.701021 7.271765 7.322389 6.499345 4.238012 2.823388 2.200807 1.106555 12.661922 11.257727 11.018565 10.859096 12.355985 11.357415 12.668740 11.472897 11.990024 13.495958 13.137266 14.029385 13.604827 12.982740 11.371589 10.050034 10.526168 9.333831 9.400490 6.958261 7.020967 2.614207 3.174436 2.556103 3.112719 0.000000 5.083870 4.903894 10.872397 11.612169 11.495601 9.325322 11.479865 11.566134 12.193415 12.773418 10.354297 8.667332 8.674751 7.284862 7.290626 6.487968 4.246844 2.823177 2.201308 1.106508 12.561920 11.122357 11.273859 11.219854 12.580306 11.471774 12.650216 11.307982 11.529943 13.116627 12.536305 13.691641 13.056123 12.618014 10.687253 9.530690 10.050460 9.359642 9.362775 6.990033 6.970103 3.157121 2.628553 3.113415 2.556628 1.786718 0.000000 5.881444 5.032837 11.565881 12.396781 12.144783 10.036024 11.992846 12.424207 12.853671 13.673615 11.256527 9.185082 9.571837 7.773618 8.229865 7.223749 4.742808 3.516862 2.196022 1.104857 13.172264 11.634868 11.640572 11.734185 13.097658 12.332946 13.485127 12.294025 12.084929 13.707055 13.269806 14.522223 14.016965 13.602152 11.658095 10.337594 11.059735 9.730144 10.369333 7.262590 8.074077 3.816408 3.827197 2.530359 2.529157 1.785571 1.785663 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,9,10,11,7,8,19,18,12,13,14,15,5,6,16,17,4,3,2,1/E:(2,3,4)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1/rA:48OO1CCCC3CCCCCC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s3;s4;s4;s4;s6;s6;s12;s13;s1s14s15;s1s2;s17;s18;s19;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7590157 0.1187809 0.1138011 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= 15576 NPrTT= 77532 LenC2= 12929 LenP2D= 40185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.47D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 243 243 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.473962524129 -851.477824319652 -0.003861795522 -851.794529756661 -0.316705437009 -850.684731759255 1.109797997406 -851.924207364088 -1.239475604833 -852.014239591126 -0.090032227038 -852.018940371499 -0.004700780373 -852.019713998772 -0.000773627274 -852.019784826192 -0.000070827419 -852.019791717695 -0.000006891503 -852.019784349883 0.000007367812 -852.019784744412 -0.000000394529 -852.019784724829 0.000000019582 -852.019784953007 -0.000000228178 -852.019784991722 -0.000000038714 -852.019784993484 -0.000000001763 -852.019784993581 -0.000000000097 -852.019784993594 -0.000000000013 -852.019784994 18 8.474933163679e+02 -5.077100409381e+03 1.829704232443e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591044. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.57D+02 1.09D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 8.31D+01 2.72D+00. 144 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.21D-01 4.01D-02. 144 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.03D-04 9.38D-04. 65 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 9.01D-09 8.50D-06. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 8.92D-13 1.29D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.70D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 647 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.600 11.034 163.988 -3.928 13.363 173.346 405.121 27.387 270.299 -6.573 56.433 345.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4256.300S Fri Jan 5 14:58:31 2018 -18.81535 -18.76656 -10.03569 -9.96801 -9.91942 -9.91443 -9.91083 -9.90777 -9.90686 -9.90408 -9.90378 -9.90310 -9.89758 -9.88729 -9.88644 -9.88208 -9.88200 -9.87504 -9.87407 -9.86948 -1.01344 -0.94388 -0.78405 -0.74863 -0.72856 -0.71730 -0.68045 -0.67589 -0.64140 -0.62095 -0.60569 -0.60513 -0.60170 -0.58535 -0.55027 -0.53617 -0.51113 -0.49715 -0.46842 -0.44906 -0.43568 -0.43522 -0.42051 -0.40210 -0.39980 -0.39877 -0.39236 -0.38757 -0.38690 -0.37588 -0.36963 -0.36300 -0.35872 -0.35218 -0.34529 -0.34329 -0.33375 -0.32926 -0.32700 -0.32057 -0.31460 -0.31147 -0.30887 -0.30434 -0.30308 -0.29975 -0.29066 -0.28770 -0.28380 -0.28200 -0.26897 -0.26163 -0.25633 -0.22915 -0.22685 -0.20273 -0.05866 -0.03882 -0.01954 0.05572 0.07183 0.08380 0.09304 0.09736 0.09946 0.10153 0.10894 0.11179 0.11480 0.12509 0.12727 0.12928 0.13272 0.13698 0.14148 0.14575 0.15409 0.15721 0.15785 0.16265 0.16410 0.16441 0.17167 0.17497 0.17500 0.17902 0.18307 0.19093 0.19134 0.19616 0.19839 0.20584 0.20953 0.21414 0.21752 0.22272 0.22504 0.23149 0.23357 0.24076 0.24861 0.25773 0.26021 0.26307 0.26391 0.27489 0.27782 0.28391 0.28739 0.29080 0.29552 0.29976 0.30564 0.31016 0.31350 0.32323 0.32736 0.33701 0.34856 0.35048 0.35358 0.35749 0.36452 0.36632 0.37412 0.37868 0.39552 0.40214 0.40301 0.40372 0.40733 0.41927 0.42121 0.42976 0.43306 0.43586 0.45079 0.45435 0.45749 0.46318 0.47378 0.48225 0.49410 0.50278 0.50911 0.51696 0.52831 0.53546 0.54761 0.55927 0.57160 0.58599 0.61499 0.62770 0.63592 0.64046 0.65244 0.66518 0.69533 0.71033 0.72244 0.72923 0.76067 0.76517 0.82195 0.83378 0.84805 0.86449 0.87203 0.89101 0.89900 0.92453 0.92929 0.93899 0.95722 0.97109 0.97667 0.98297 0.99632 1.01729 1.02593 1.03755 1.04362 1.05180 1.05319 1.06905 1.07570 1.09235 1.09498 1.09753 1.10980 1.11564 1.11874 1.14304 1.15356 1.17162 1.17687 1.18415 1.20544 1.20842 1.22305 1.24900 1.26941 1.27938 1.28338 1.31292 1.32172 1.34111 1.35700 1.39095 1.41513 1.46314 1.49239 1.52484 1.66969 1.74338 22.33484 22.39739 22.51482 22.54051 22.56277 22.58408 22.60509 22.63021 22.63601 22.65013 22.65344 22.66007 22.66464 22.67638 22.71118 22.73657 22.74546 22.79523 41.51071 41.54014 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O 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 -0.286717 -0.224463 0.144459 0.299123 -0.412236 0.508872 -0.719657 -0.780863 -0.730394 -0.727905 -0.718481 -0.408987 -0.388304 -0.365223 -0.441451 0.348653 0.217265 -0.487428 -0.339645 -0.683819 0.189533 0.191781 0.218003 0.224140 0.208978 0.213959 0.221159 0.213390 0.212745 0.210564 0.211193 0.205091 0.206407 0.230974 0.201027 0.226913 0.219600 0.228385 0.252913 0.298362 0.251521 0.241884 0.242754 0.218909 0.216176 0.208492 0.208736 0.223611 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 -0.286717 -0.224463 0.144459 0.299123 -0.030922 0.508872 -0.068536 -0.132356 -0.095891 -0.085433 -0.070941 -0.180602 -0.135392 -0.066861 -0.189930 0.348653 0.217265 -0.002789 0.095440 -0.042979 0.00000 -1.48170384e-01 -3.17209989e-01 -5.12157882e-01 2.82600358e+02 1.10342934e+01 1.63987547e+02 -3.92753315e+00 1.33626262e+01 1.73346480e+02 -22.7106 -4.4573 -0.0010 -0.0006 -0.0003 5.1704 18.3978 24.9266 27.3313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6141 24.4378 27.2730 38.9073 53.2152 61.1447 73.0365 95.7654 140.9529 156.2867 169.3414 198.0008 211.1255 225.2091 228.2093 238.3120 244.4675 248.5511 268.2855 283.7046 290.9937 315.3839 327.5547 339.3486 348.2442 359.4605 381.8121 384.5375 410.0888 416.5579 428.5266 473.6206 504.3436 520.8572 536.2238 577.3999 624.5259 655.8217 700.5447 734.6886 735.2452 739.7115 775.5036 827.5042 838.4959 850.1809 866.0652 867.3741 874.9872 907.0246 920.4654 926.2219 928.7770 934.7684 938.2069 962.1905 975.5662 980.1213 1002.4401 1007.5335 1021.2323 1032.1047 1052.3145 1085.3202 1097.0670 1099.8876 1115.0918 1125.3545 1134.5937 1154.7026 1160.4568 1193.1556 1209.1935 1217.4222 1217.7097 1252.0007 1256.1236 1283.7758 1287.2158 1308.0410 1324.7247 1338.4681 1358.9753 1364.4947 1370.4770 1376.4477 1378.8759 1394.6641 1396.1597 1403.9221 1409.0967 1438.1130 1452.2010 1458.1075 1462.0178 1464.7436 1465.8623 1472.0316 1472.9762 1478.6963 1479.1784 1481.4618 1485.5205 1487.4651 1491.9129 1495.8928 1501.6850 1580.9610 1613.6900 1648.3386 2952.5452 2962.8009 2970.3446 2971.0900 2974.3244 2976.8223 2978.5664 2986.3238 3003.8448 3007.1616 3029.3112 3050.7155 3054.7541 3060.0837 3062.2655 3064.7993 3068.5283 3069.0165 3077.6058 3077.7243 3078.1759 3081.4697 3083.3633 3090.1254 3131.1109 3147.6009 3168.5877 3206.6285 2.2949 8.0527 2.2481 2.6392 3.6565 4.0283 3.9295 2.9937 2.8995 3.0749 2.3914 1.5988 2.8058 2.0280 1.1029 1.6453 1.2294 2.0101 1.2193 1.8137 2.4975 3.2162 1.2247 3.6545 2.8514 2.2931 3.0203 2.5408 2.3006 2.3106 3.1592 2.6286 2.6976 3.1070 2.9033 2.7090 6.9789 4.7921 6.4421 2.8825 1.2718 3.4616 6.3893 2.4130 1.3250 1.5724 1.3279 1.9361 3.1243 2.0505 1.7664 1.5505 2.5621 1.4673 1.2720 1.3672 1.7195 1.3607 1.3844 2.7510 1.4050 1.4096 2.3753 3.0688 1.6235 2.0069 1.9412 2.4819 1.7468 2.2002 1.8452 2.5561 1.4121 2.9414 1.3418 3.1540 3.3582 1.0934 1.4872 1.2845 1.5505 1.3459 1.7647 5.0525 1.2067 1.2045 1.2019 1.2149 1.2455 1.2302 3.0252 1.0860 1.0712 1.0566 1.0500 1.0483 1.0819 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