Gaussian 09 GINC-KIMIK2022 CBGUSER 000239570 EM64L-G09RevD.01 4-Feb-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 212.15929999999992 0 1 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19392.inp" -scrdir="/scratch/" chk=000239570.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 000239570 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 3 5 3 7 4 18 6 19 20 7 10 21 8 22 23 24 25 9 26 27 11 28 29 12 13 14 30 31 15 32 16 33 34 35 36 17 37 17 38 39 1.4419 1.4501 1.4409 1.4457 1.5265 1.1055 1.5313 1.1087 1.1087 1.5473 1.5092 1.1143 1.5342 1.1093 1.1075 1.101 1.1022 1.5344 1.1074 1.1072 1.5352 1.107 1.107 1.4031 1.4002 1.5271 1.1077 1.1076 1.3971 1.0879 1.3977 1.0934 1.0957 1.096 1.0959 1.3992 1.0887 1.3982 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 19 1 1 1 7 7 10 4 4 4 8 8 22 2 2 2 5 5 24 6 6 6 9 9 26 8 8 8 11 11 28 5 5 12 9 9 9 14 14 30 10 10 15 10 10 16 11 11 11 34 34 35 12 12 17 13 13 17 15 15 16 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 7 2 4 18 4 18 18 6 19 20 19 20 20 7 10 21 10 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 13 13 14 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 17 37 37 17 38 38 16 39 39 109.6486 108.7602 104.9424 112.0495 106.2843 110.4092 106.6575 115.7877 111.1969 109.8798 108.8558 110.4609 110.864 105.4142 104.2925 111.0896 103.141 113.7658 113.2302 110.6161 111.3782 109.5285 110.0643 109.9957 109.8619 105.8641 105.2362 104.656 107.6208 114.0285 113.7608 110.7508 111.3558 109.8762 109.9049 109.8927 109.903 105.7571 111.4647 109.9972 109.9935 109.7609 109.7803 105.6826 119.4187 120.6491 119.9107 111.6979 109.8624 109.8751 109.7012 109.7086 105.8267 119.8659 120.4041 119.7298 120.007 119.2599 120.7329 111.1886 111.6175 111.6291 107.4036 107.418 107.3529 120.1944 119.8618 119.9438 120.1195 119.8228 120.0575 119.9 120.0141 120.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 10 10 10 21 21 21 1 1 7 7 21 21 4 4 4 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 13 13 5 5 12 12 9 9 9 30 30 30 31 31 31 10 10 32 32 10 10 33 33 12 12 37 37 13 13 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 5 5 5 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 18 7 10 21 1 4 18 5 24 25 6 19 20 6 19 20 6 19 20 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 12 13 12 13 12 13 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 14 30 31 14 30 31 14 30 31 15 32 15 32 16 33 16 33 34 35 36 34 35 36 34 35 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 39 -25.2901 94.5447 -138.0605 13.8449 -109.1098 132.3636 27.0157 -93.9062 139.5216 -18.4179 -138.9121 103.2278 76.3684 -46.2421 -161.2129 -167.0462 70.3433 -44.6275 -45.7509 -168.3614 76.6678 -176.511 -54.6088 61.3882 -54.2363 67.6659 -176.337 62.2387 -175.8591 -59.862 2.7743 116.8876 -114.7878 123.9661 -121.9205 6.4041 -108.6122 5.5012 133.8257 175.6863 -6.0033 58.3681 -123.3215 -70.3959 107.9145 -179.8422 58.1628 -57.8144 58.5267 -63.4683 -179.4455 -57.6245 -179.6195 64.4033 -179.8217 58.1937 -57.815 -57.8362 -179.8209 64.1705 58.1494 -63.8352 -179.8439 179.9755 -58.0518 57.9845 -57.9034 64.0693 -179.8944 57.8457 179.8185 -64.1453 178.8741 -0.9257 0.5511 -179.2488 -178.8643 0.9733 -0.5622 179.2754 -179.9921 60.0956 -60.0536 57.9424 -61.9699 177.8809 -57.9053 -177.8176 62.0331 -0.1894 179.9103 179.6118 -0.2885 0.2111 -179.9357 -179.624 0.2291 -0.1618 -179.9977 179.7384 -0.0975 0.1513 179.987 -179.7015 0.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9509 LenP2D= 30434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.54D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00128 0.00224 0.00269 0.00298 0.00321 0.00359 0.00459 0.00586 0.01710 0.01957 0.02081 0.02106 0.02115 0.02129 0.02183 0.02263 0.02698 0.03140 0.03404 0.03433 0.03464 0.03588 0.03728 0.04018 0.04712 0.04769 0.04784 0.04809 0.04847 0.05034 0.05363 0.05480 0.05562 0.05978 0.06244 0.08276 0.08331 0.08392 0.08422 0.08460 0.08687 0.09034 0.10710 0.11181 0.12138 0.12225 0.12271 0.12303 0.12384 0.12718 0.14633 0.15387 0.15840 0.15923 0.15986 0.16003 0.16026 0.16047 0.16335 0.17794 0.18727 0.20153 0.20763 0.21818 0.21851 0.21944 0.22042 0.22674 0.23617 0.23875 0.24285 0.26658 0.28981 0.29063 0.29324 0.29689 0.30345 0.30845 0.31381 0.32148 0.32364 0.32726 0.32776 0.32822 0.32829 0.32870 0.32897 0.32899 0.32958 0.32978 0.33257 0.33319 0.33536 0.33957 0.34057 0.34155 0.34213 0.34379 0.34936 0.34979 0.35033 0.35308 0.35611 0.37795 0.41695 0.42324 0.42851 0.46130 0.46666 0.47058 RFO step: Lambda=-1.10288204D-07. 1 2 3 0.00249085 0.00000331 0.00000000 0.00000284 0.00000220 0.00000220 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 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 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 2.76804 2.81042 2.82075 2.79816 2.87440 2.10464 2.92033 2.09067 2.09256 2.94281 2.85627 2.09965 2.91901 2.09234 2.09839 2.08574 2.08978 2.92002 2.09794 2.09843 2.92101 2.09839 2.09774 2.67547 2.67941 2.91775 2.09629 2.09640 2.67117 2.07378 2.66724 2.06932 2.08944 2.09120 2.09098 2.67098 2.07052 2.67502 2.07089 2.07073 1.82791 1.87059 1.85054 1.92804 1.91336 1.93551 1.87098 1.96134 1.96879 1.88585 1.87899 1.93184 1.92260 1.87235 1.77205 1.92608 1.90450 2.00882 1.91575 1.92921 1.96436 1.90404 1.91188 1.91570 1.90626 1.85860 1.82926 1.90030 1.91101 1.96557 1.93508 1.91989 1.97429 1.90689 1.91035 1.90700 1.90719 1.85426 1.97755 1.90865 1.90757 1.90601 1.90650 1.85345 2.09416 2.10652 2.08197 1.97207 1.90572 1.90450 1.91193 1.91180 1.85407 2.10347 2.08977 2.08994 2.09823 2.07789 2.10666 1.94710 1.93735 1.93672 1.88102 1.88152 1.87731 2.09436 2.09275 2.09604 2.09955 2.09111 2.09251 2.08871 2.09715 2.09730 0.59570 2.69396 -1.41856 -0.69438 -2.83255 1.32756 -0.23910 -2.33249 1.80381 -0.19162 -2.29857 1.88498 1.14851 -0.99280 -3.00984 -3.08817 1.05371 -0.96333 -0.99439 -3.13570 1.13044 3.13057 -1.02187 1.00631 -1.03723 1.09351 3.12169 1.03057 -3.12188 -1.09370 0.54018 2.60337 -1.52013 2.62031 -1.59969 0.55999 -1.47347 0.58971 2.74939 -2.48197 0.69523 1.80882 -1.29716 -0.37359 2.80361 -3.13899 1.01584 -1.00788 1.02006 -1.10829 -3.13202 -1.01153 -3.13989 1.11957 -3.13308 1.01953 -1.00266 -1.00479 -3.13537 1.12563 1.01723 -1.11335 -3.13553 3.14056 -1.01030 1.00929 -1.01058 1.12175 3.14133 1.00954 -3.14132 -1.12174 -3.09448 0.05148 0.01200 -3.12522 3.10260 -0.06924 -0.00363 3.10771 -3.13575 1.04924 -1.03735 1.01859 -1.07960 3.11700 -1.00857 -3.10677 1.08983 -0.00978 3.14055 3.12744 -0.00542 -0.00696 3.13126 -3.11780 0.02042 -0.00089 -3.13501 3.13196 -0.00217 0.00923 -3.13983 -3.12899 0.00514 0.00000 -0.00008 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 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0.00123 0.00110 0.00109 0.00111 -0.00086 -0.00080 -0.00088 -0.00087 -0.00081 -0.00088 -0.00086 -0.00080 -0.00087 -0.00025 -0.00029 -0.00026 -0.00028 -0.00031 -0.00029 -0.00027 -0.00030 -0.00028 0.00030 0.00008 0.00021 -0.00001 -0.00030 -0.00017 -0.00021 -0.00008 -0.00027 -0.00025 -0.00027 -0.00024 -0.00022 -0.00024 -0.00026 -0.00024 -0.00026 -0.00007 -0.00013 0.00015 0.00009 0.00006 0.00020 -0.00007 0.00007 -0.00008 -0.00009 -0.00002 -0.00003 0.00008 0.00010 -0.00005 -0.00004 0.00037 -0.00031 -0.00048 -0.00016 -0.00015 -0.00001 -0.00002 -0.00004 0.00003 0.00039 0.00019 0.00007 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00008 0.00000 -0.00002 0.00001 -0.00002 -0.00010 -0.00007 -0.00001 0.00008 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00006 -0.00001 -0.00001 0.00016 0.00025 0.00000 0.00000 -0.00065 -0.00016 0.00053 0.00027 0.00026 -0.00008 -0.00008 -0.00009 -0.00004 0.00001 0.00049 -0.00005 0.00008 -0.00027 -0.00028 0.00007 -0.00028 0.00010 0.00003 0.00001 0.00006 0.00009 0.00027 0.00045 -0.00036 -0.00051 0.00015 0.00002 0.00011 -0.00003 -0.00006 -0.00004 0.00004 -0.00002 -0.00011 0.00002 0.00010 -0.00002 0.00000 0.00001 0.00006 0.00002 -0.00008 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00009 0.00004 -0.00013 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00007 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00021 0.00003 -0.00009 0.00155 0.00162 0.00150 -0.00191 -0.00183 -0.00241 0.00285 0.00307 0.00300 -0.00038 -0.00038 -0.00031 -0.00047 -0.00047 -0.00040 0.00028 0.00028 0.00035 -0.00067 -0.00077 -0.00059 -0.00066 -0.00076 -0.00057 -0.00072 -0.00082 -0.00064 -0.00263 -0.00219 -0.00244 -0.00250 -0.00206 -0.00231 -0.00285 -0.00242 -0.00266 0.00277 0.00295 0.00234 0.00253 0.00288 0.00307 0.00130 0.00130 0.00138 0.00135 0.00135 0.00143 0.00120 0.00120 0.00128 -0.00084 -0.00076 -0.00084 -0.00084 -0.00076 -0.00084 -0.00086 -0.00078 -0.00086 -0.00018 -0.00021 -0.00021 -0.00024 -0.00027 -0.00027 -0.00023 -0.00027 -0.00027 0.00035 0.00010 0.00017 -0.00008 -0.00039 -0.00021 -0.00021 -0.00003 -0.00034 -0.00034 -0.00034 -0.00028 -0.00028 -0.00028 -0.00029 -0.00029 -0.00029 -0.00002 -0.00009 0.00022 0.00015 0.00011 0.00018 -0.00008 -0.00001 -0.00008 -0.00004 -0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00007 2.76841 2.81010 2.82027 2.79800 2.87425 2.10463 2.92031 2.09063 2.09259 2.94320 2.85646 2.09972 2.91899 2.09233 2.09838 2.08574 2.08972 2.91997 2.09794 2.09844 2.92099 2.09838 2.09774 2.67555 2.67941 2.91772 2.09631 2.09638 2.67107 2.07371 2.66723 2.06940 2.08941 2.09118 2.09098 2.67099 2.07050 2.67496 2.07089 2.07072 1.82807 1.87083 1.85054 1.92804 1.91271 1.93535 1.87150 1.96161 1.96905 1.88577 1.87891 1.93175 1.92256 1.87236 1.77254 1.92604 1.90458 2.00855 1.91547 1.92928 1.96408 1.90414 1.91192 1.91571 1.90632 1.85869 1.82953 1.90075 1.91065 1.96506 1.93522 1.91991 1.97440 1.90686 1.91029 1.90696 1.90723 1.85424 1.97744 1.90867 1.90767 1.90599 1.90650 1.85346 2.09422 2.10654 2.08188 1.97209 1.90567 1.90453 1.91193 1.91180 1.85408 2.10348 2.08973 2.08996 2.09832 2.07794 2.10653 1.94706 1.93736 1.93673 1.88103 1.88154 1.87730 2.09436 2.09278 2.09601 2.09948 2.09116 2.09254 2.08876 2.09712 2.09728 0.59592 2.69399 -1.41865 -0.69282 -2.83094 1.32907 -0.24101 -2.33432 1.80141 -0.18876 -2.29550 1.88798 1.14814 -0.99318 -3.01015 -3.08863 1.05324 -0.96373 -0.99411 -3.13543 1.13079 3.12990 -1.02265 1.00572 -1.03789 1.09275 3.12112 1.02984 -3.12270 -1.09434 0.53755 2.60117 -1.52257 2.61781 -1.60176 0.55768 -1.47633 0.58729 2.74674 -2.47920 0.69818 1.81116 -1.29464 -0.37071 2.80667 -3.13768 1.01714 -1.00651 1.02142 -1.10694 -3.13059 -1.01033 -3.13869 1.12085 -3.13393 1.01876 -1.00350 -1.00563 -3.13612 1.12480 1.01637 -1.11413 -3.13639 3.14038 -1.01051 1.00908 -1.01081 1.12148 3.14106 1.00930 -3.14159 -1.12200 -3.09413 0.05158 0.01217 -3.12529 3.10221 -0.06945 -0.00385 3.10768 -3.13610 1.04890 -1.03769 1.01831 -1.07988 3.11671 -1.00887 -3.10706 1.08954 -0.00980 3.14045 3.12766 -0.00527 -0.00685 3.13143 -3.11788 0.02040 -0.00097 -3.13505 3.13195 -0.00214 0.00926 -3.13984 -3.12902 0.00507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.009143 0.002491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.859453e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 3 5 3 7 4 18 6 19 20 7 10 21 8 22 23 24 25 9 26 27 11 28 29 12 13 14 30 31 15 32 16 33 34 35 36 17 37 17 38 39 1.4648 1.4872 1.4927 1.4807 1.5211 1.1137 1.5454 1.1063 1.1073 1.5573 1.5115 1.1111 1.5447 1.1072 1.1104 1.1037 1.1059 1.5452 1.1102 1.1104 1.5457 1.1104 1.1101 1.4158 1.4179 1.544 1.1093 1.1094 1.4135 1.0974 1.4114 1.095 1.1057 1.1066 1.1065 1.4134 1.0957 1.4156 1.0959 1.0958 -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 = 0.0001|-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 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 3 3 1 1 1 2 2 4 3 3 3 6 6 19 1 1 1 7 7 10 4 4 4 8 8 22 2 2 2 5 5 24 6 6 6 9 9 26 8 8 8 11 11 28 5 5 12 9 9 9 14 14 30 10 10 15 10 10 16 11 11 11 34 34 35 12 12 17 13 13 17 15 15 16 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 5 7 2 4 18 4 18 18 6 19 20 19 20 20 7 10 21 10 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 13 13 14 30 31 30 31 31 15 32 32 16 33 33 34 35 36 35 36 36 17 37 37 17 38 38 16 39 39 104.7314 107.1767 106.028 110.4686 109.6275 110.8964 107.199 112.3765 112.8033 108.0514 107.6581 110.6865 110.1567 107.278 101.5308 110.3564 109.1201 115.0972 109.7644 110.5354 112.5495 109.0936 109.5429 109.7613 109.2208 106.4899 104.8088 108.8793 109.4931 112.6188 110.8719 110.0015 113.1187 109.2567 109.4552 109.263 109.2739 106.2414 113.3052 109.3576 109.2959 109.2063 109.2344 106.195 119.9864 120.6947 119.2878 112.9914 109.1895 109.12 109.5458 109.5378 106.2304 120.5197 119.7352 119.7446 120.2199 119.0545 120.7026 111.5604 111.0019 110.9657 107.7744 107.8034 107.5619 119.9977 119.9059 120.0945 120.2956 119.8119 119.8922 119.6744 120.1577 120.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 7 7 7 3 3 3 1 1 1 2 2 2 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 10 10 10 21 21 21 1 1 7 7 21 21 4 4 4 22 22 22 23 23 23 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 5 5 13 13 5 5 12 12 9 9 9 30 30 30 31 31 31 10 10 32 32 10 10 33 33 12 12 37 37 13 13 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 3 3 3 5 5 5 3 3 3 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 18 7 10 21 1 4 18 5 24 25 6 19 20 6 19 20 6 19 20 8 22 23 8 22 23 8 22 23 2 24 25 2 24 25 2 24 25 12 13 12 13 12 13 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 14 30 31 14 30 31 14 30 31 15 32 15 32 16 33 16 33 34 35 36 34 35 36 34 35 36 17 37 17 37 17 38 17 38 16 39 16 39 15 39 15 34.1314 154.3528 -81.2778 -39.7849 -162.2932 76.0638 -13.6993 -133.6419 103.3509 -10.9789 -131.6986 108.0016 65.8049 -56.8832 -172.451 -176.9389 60.373 -55.1948 -56.9744 -179.6625 64.7697 179.3687 -58.549 57.6573 -59.429 62.6533 178.8596 59.0472 -178.8705 -62.6641 30.9503 149.162 -87.0972 150.1326 -91.6556 32.0851 -84.4239 33.7879 157.5286 -142.2064 39.8338 103.6378 -74.322 -21.4053 160.6349 -179.8508 58.2035 -57.7475 58.4454 -63.5003 -179.4514 -57.9566 -179.9023 64.1466 -179.5124 58.4146 -57.4481 -57.5702 -179.6432 64.494 58.283 -63.79 -179.6528 179.9408 -57.886 57.8278 -57.9019 64.2713 179.9851 57.8423 -179.9845 -64.2707 -177.3009 2.9497 0.6876 -179.0618 177.7659 -3.9672 -0.208 178.0589 -179.6655 60.117 -59.4358 58.3611 -61.8564 178.5909 -57.7871 -178.0046 62.4427 -0.5604 179.94 179.189 -0.3106 -0.3988 179.4078 -178.6369 1.1698 -0.0507 -179.6231 179.4479 -0.1244 0.5286 -179.8991 -179.2779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286228 0.000000 1.441899 1.440941 0.000000 2.462096 2.437348 1.526513 0.000000 1.450063 2.379049 2.363863 3.230438 0.000000 3.130039 3.780243 2.522977 1.531275 4.240933 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13233 0.85939 0.94236 0.89854 1.01038 1.23514 1.19529 0.22092 0.39587 0.37652 1.13233 0.85938 0.94374 0.89692 0.97298 1.17117 1.29405 0.16576 0.37327 0.43901 1.17460 0.81387 0.76969 0.52135 0.82673 0.82346 0.83017 0.02865 0.14565 0.12700 1.17426 0.81413 0.72679 0.61792 0.88445 0.91399 0.88418 0.08857 0.15426 0.14508 1.17440 0.81394 0.74424 0.59061 0.75303 0.91162 0.91034 0.10240 0.04824 0.16183 1.17427 0.81421 0.72242 0.61953 0.87455 0.90309 0.88891 0.07480 0.17078 0.13772 1.17440 0.81411 0.75019 0.61302 0.80281 0.86179 0.93951 0.10647 0.13343 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0.29142 0.51497 0.28742 0.51507 0.28773 0.52068 0.24323 0.51277 0.21505 0.51568 0.26597 0.51509 0.27121 0.51513 0.27152 0.51956 0.25021 0.51954 0.24731 0.51943 0.24762 0.5367 1.1758 0.8984 1.5741 -93.4685 -105.8085 -108.0276 0.8660 2.0664 1.9205 8.9664 -3.3736 -5.5927 0.8660 2.0664 1.9205 124.3884 51.5049 35.1733 21.2076 -16.9478 18.7436 19.4134 -0.6086 10.4121 9.4662 -5853.3460 -2084.2006 -455.0904 146.9501 222.6447 203.7614 -73.5421 194.4473 -134.3644 -1283.4258 -1061.6731 -418.5998 6.4443 93.2845 35.3049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362429 0.000000 1.464785 1.492676 0.000000 2.453061 2.482215 1.521069 0.000000 1.487209 2.407563 2.337795 3.665372 0.000000 3.039548 3.869997 2.554189 1.545373 4.472528 0.000000 2.358556 1.480720 2.392920 3.592862 1.557270 4.830204 0.000000 4.447905 5.051328 3.929317 2.570021 5.891221 1.544674 6.099170 0.000000 5.452362 6.404738 5.132429 3.955073 6.930342 2.578374 7.372094 1.545209 0.000000 2.461755 3.736483 3.678339 4.787879 1.511475 5.445984 2.589667 6.771598 7.705192 0.000000 6.850259 7.633101 6.476495 5.152033 8.330105 3.962618 8.654496 2.582027 1.545733 9.065811 0.000000 3.693000 4.823500 4.847340 6.085643 2.535371 6.681080 3.549679 8.065591 8.915138 1.415798 10.320538 0.000000 2.897679 4.300422 4.175844 4.907329 2.546151 5.499431 3.306291 6.609015 7.523446 1.417882 8.754108 2.445186 0.000000 7.964536 8.963521 7.708784 6.494935 9.447602 5.154708 9.929944 3.960651 2.576361 10.111142 1.544005 11.289188 9.803106 0.000000 4.850560 6.080326 6.106007 7.226615 3.837714 7.756505 4.755827 9.057992 9.840475 2.456653 11.193917 1.413521 2.827360 12.107268 0.000000 4.270353 5.672859 5.583674 6.262100 3.841064 6.758823 4.576610 7.782922 8.592273 2.452981 9.761361 2.820940 1.411444 10.727017 2.445940 0.000000 5.085396 6.439818 6.416246 7.304724 4.349991 7.793158 5.179239 8.936220 9.698421 2.839203 10.942620 2.448174 2.451896 11.851213 1.413419 1.415561 0.000000 2.117062 2.109883 1.113727 2.200879 2.761701 2.821837 2.988763 4.262474 5.290724 4.196425 6.700849 5.157144 4.934152 7.829150 6.497020 6.316893 6.994047 0.000000 2.656743 2.709803 2.140217 1.106333 3.796874 2.195464 3.589954 2.828067 4.270095 4.674448 5.298978 6.059089 4.503047 6.702509 7.066889 5.784516 6.953628 3.093217 0.000000 3.388297 2.662208 2.135810 1.107336 4.407147 2.189457 4.031561 2.817294 4.258038 5.652176 5.290068 6.911362 5.850957 6.692712 8.108230 7.222111 8.245726 2.539748 1.782662 0.000000 2.128096 2.862613 2.708700 4.179884 1.111085 4.844905 2.197678 6.352894 7.289461 2.167318 8.757499 2.648881 3.442881 9.798075 4.053906 4.608109 4.855970 2.672016 4.553385 4.821529 0.000000 2.694497 4.181379 2.786626 2.175668 4.173376 1.107218 4.834129 2.183679 2.816883 4.901829 4.256695 6.101780 4.851797 5.280287 7.068231 6.014503 7.033610 3.134575 2.540388 3.096830 4.589514 0.000000 3.419188 4.154029 2.788002 2.183865 4.735513 1.110420 5.171606 2.179081 2.805853 5.840081 4.251244 6.946800 6.121273 5.272396 8.106557 7.404612 8.310024 2.596447 3.107608 2.541502 4.856202 1.776775 0.000000 3.302265 2.113856 3.209088 4.492890 2.228317 5.743098 1.103725 7.041189 8.313652 3.141902 9.613189 3.720983 4.067165 10.885597 4.934906 5.201809 5.567461 3.530435 4.590835 4.773212 2.432754 5.805785 5.952161 0.000000 2.845100 2.123274 3.047304 3.922586 2.207972 5.212572 1.105863 6.321316 7.645765 2.695359 8.826926 3.741996 2.969176 10.147663 4.712330 4.126536 4.872957 3.866047 3.595109 4.393185 3.093981 5.162872 5.747563 1.810006 0.000000 4.575291 5.181371 4.218369 2.797550 5.990816 2.179370 6.115190 1.110182 2.179921 6.708960 2.807757 8.064513 6.328872 4.247503 8.949688 7.418074 8.667976 4.795163 2.600725 3.142699 6.622272 2.536069 3.094763 7.123678 6.140570 0.000000 5.031736 5.150133 4.212934 2.797165 6.389271 2.182134 6.376723 1.110442 2.180255 7.416945 2.813611 8.716516 7.342385 4.252070 9.785919 8.579279 9.727956 4.457241 3.149217 2.587960 6.804751 3.098873 2.537129 7.234480 6.630450 1.776279 0.000000 5.677907 6.583250 5.256593 4.248321 7.107911 2.811744 7.603971 2.181323 1.110420 7.994082 2.179821 9.121753 7.994593 2.802963 10.124653 9.114496 10.124266 5.178048 4.805793 4.450619 7.302182 3.147035 2.581606 8.463080 8.023635 3.096456 2.534523 0.000000 5.269502 6.601924 5.253983 4.243735 6.743801 2.803059 7.379437 2.180267 1.110075 7.333809 2.179929 8.492078 7.068189 2.802801 9.310370 8.024400 9.102996 5.463722 4.462325 4.791158 7.123364 2.585723 3.123517 8.361752 7.618226 2.537914 3.095919 1.775637 0.000000 7.243280 7.699304 6.653070 5.268858 8.690042 4.251897 8.852594 2.808861 2.178781 9.557565 1.109311 10.837321 9.319392 2.181875 11.790804 10.406329 11.597582 6.828011 5.475806 5.171679 9.091882 4.790828 4.446917 9.756348 9.050485 3.127801 2.583723 2.534161 3.093982 0.000000 6.927170 7.714551 6.650243 5.264443 8.394217 4.245383 8.659863 2.807333 2.177922 9.012116 1.109369 10.312445 8.537705 2.181816 11.099073 9.466053 10.717437 7.046213 5.176487 5.466682 8.948168 4.441711 4.780970 9.667892 8.692605 2.575775 3.135495 3.093445 2.533390 1.774598 0.000000 4.018245 4.914707 4.982476 6.364078 2.739399 6.964455 3.702856 8.430168 9.268723 2.179450 10.728948 1.097397 3.440349 11.681109 2.177504 3.918271 3.440776 5.071873 6.504133 7.098649 2.406285 6.472888 7.068489 3.616468 4.146891 8.556451 9.010586 9.352900 8.906879 11.191788 10.821227 0.000000 2.594577 3.950729 3.734501 4.167705 2.743783 4.771146 3.272707 5.737529 6.711264 2.171991 7.861163 3.432990 1.095039 8.971172 3.922119 2.183936 3.447994 4.644813 3.608973 5.121052 3.778820 4.172308 5.530841 4.223778 2.825928 5.356702 6.465972 7.275895 6.304683 8.406315 7.581122 4.338780 0.000000 8.931767 9.829960 8.637808 7.349019 10.418312 6.095339 10.827499 4.780603 3.540052 11.070328 2.204816 12.279584 10.695900 1.105686 13.074501 11.592144 12.758991 8.800998 7.480028 7.473140 10.811699 6.268267 6.264284 11.792777 10.989896 4.934219 4.942599 3.820982 3.818193 2.532120 2.528412 12.702717 9.820088 0.000000 8.165678 9.133124 7.835371 6.717626 9.624046 5.318338 10.146112 4.285992 2.846230 10.378119 2.198472 11.499261 10.211885 1.106614 12.384735 11.191391 12.245417 7.798081 7.093229 6.853568 9.854283 5.508508 5.201643 11.043276 10.476358 4.814398 4.475053 2.620048 3.169192 2.546658 3.108508 11.795181 9.442013 1.787225 0.000000 7.878449 9.141103 7.827257 6.709498 9.349628 5.307457 9.971904 4.281183 2.840314 9.868317 2.197927 10.995797 9.493401 1.106499 11.716913 10.311400 11.403577 7.984735 6.859516 7.076420 9.713965 5.199157 5.485327 10.959163 10.162006 4.470781 4.814360 3.160974 2.613489 3.108217 2.549804 11.434568 8.705403 1.787462 1.785460 0.000000 5.801766 6.957518 7.016938 8.209310 4.711655 8.718197 5.606535 10.058051 10.800956 3.447073 12.181893 2.177817 3.923018 13.052596 1.095673 3.440636 2.179752 7.306517 8.106316 9.067242 4.740791 8.028057 8.994356 5.627411 5.629819 9.993788 10.780992 11.031171 10.254322 12.785653 12.121382 2.504261 5.017717 14.038287 13.289686 12.640590 0.000000 4.927693 6.320213 6.198959 6.656978 4.719302 7.092723 5.338574 7.939883 8.706528 3.444332 9.751060 3.916764 2.175100 10.695150 3.439099 1.095870 2.179668 7.023315 6.038600 7.624159 5.570826 6.322600 7.847795 6.043206 4.746609 7.440418 8.769135 9.337187 8.096603 10.435698 9.342172 5.014055 2.515458 11.494388 11.253729 10.236078 4.346788 0.000000 6.148967 7.510101 7.492829 8.331155 5.445717 8.776303 6.237366 9.862612 10.570440 3.934983 11.769274 3.442126 3.444522 12.628408 2.180520 2.182543 1.095782 8.081302 7.929941 9.284798 5.931432 7.974177 9.318948 6.593168 5.867022 9.542108 10.687313 11.031024 9.918324 12.467684 11.494786 4.346548 4.354577 13.512770 13.058745 12.121077 2.513322 2.512360 0.000000 0.8098993 0.1502096 0.1332127 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= 207 207 207 207 208 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 8977 LenP2D= 28358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.05D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.889492218990 -734.004070964767 -0.114578745777 -734.224093742462 -0.220022777695 -734.225871807331 -0.001778064869 -734.231989805031 -0.006117997699 -734.232290354867 -0.000300549837 -734.232316770562 -0.000026415695 -734.232319458024 -0.000002687461 -734.232516546005 -0.000197087982 -734.232516823584 -0.000000277579 -734.232516780358 0.000000043226 -734.232516912229 -0.000000131870 -734.232516915921 -0.000000003692 -734.232516915980 -0.000000000059 -734.232516915991 -0.000000000011 -734.232516916004 -0.000000000013 -734.232516916 16 7.311516518209e+02 -4.109482078543e+03 1.444077354438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11148459e-01 4.62609176e-01 3.53471887e-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 8 8 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 -0.011293238 0.004878136 -0.022781722 -0.002801669 -0.026179753 0.004389481 -0.003319412 -0.003566743 0.006856591 -0.004088228 -0.003352521 0.001434509 0.007729948 0.003558368 -0.009463346 0.001779472 0.002369245 0.002507405 0.009033946 -0.008388939 0.006864762 -0.001413427 -0.001160680 -0.005386074 0.000603447 0.001554188 0.005499370 0.002844020 -0.005743329 -0.003254069 -0.001096386 0.000482988 -0.000189322 0.003280986 -0.001926971 0.000519812 -0.009159734 -0.001047893 -0.004836690 -0.004321280 0.003406798 0.002665148 0.009033626 0.003077019 0.004846248 -0.006809120 0.006021979 -0.000751553 0.000955684 0.010403026 0.003457503 -0.006305488 0.002056374 0.003849734 0.000702046 -0.000724293 -0.002585982 -0.001824133 -0.001901795 -0.002890678 0.003120554 0.000650305 0.008128211 -0.000122295 0.000718868 0.000482092 -0.000701699 -0.001365611 0.000610593 0.005443575 0.004090951 0.000741000 0.005882670 0.006151911 -0.000083693 0.001046361 0.001520511 -0.000724284 -0.000913557 -0.001654260 0.000676440 -0.001053723 -0.001771423 0.000633091 0.001036935 0.001742034 -0.000695012 0.000160056 -0.001437110 0.000234436 0.001341804 0.000531224 -0.000500542 0.004730145 -0.004250902 0.000637430 0.000811061 -0.000398481 -0.000826662 -0.004460564 0.003973964 0.003818334 -0.003220109 -0.005682749 -0.001888209 0.002205022 0.003703407 -0.005341932 0.004129344 0.001619352 0.002259545 -0.003556375 0.003162177 -0.000575601 0.000589734 0.004880623 0.001663637 0.026179753 0.005081285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.244641527557 -734.244921330933 -0.000279803376 -734.244921213392 0.000000117541 -734.244922784522 -0.000001571130 -734.245097884940 -0.000175100418 -734.245098140669 -0.000000255729 -734.245098104150 0.000000036518 -734.245098234137 -0.000000129987 -734.245098238255 -0.000000004118 -734.245098238350 -0.000000000095 -734.245098238367 -0.000000000017 -734.245098238376 -0.000000000009 -734.245098238 12 7.304008500425e+02 -3.986677937563e+03 1.383209178968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13245 0.85924 0.94773 0.94354 0.97325 1.09010 1.33156 0.22444 0.32652 0.46125 1.13244 0.85929 0.95032 0.91164 0.94463 1.19877 1.25135 0.18949 0.40801 0.42336 1.17464 0.81387 0.76766 0.53387 0.83910 0.73213 0.88519 -0.00226 0.09615 0.14875 1.17427 0.81414 0.72812 0.61150 0.86378 0.92211 0.89070 0.05642 0.19712 0.15106 1.17444 0.81393 0.74292 0.64023 0.71873 0.90308 0.93519 0.02036 0.08122 0.16781 1.17429 0.81425 0.72282 0.62151 0.86228 0.91405 0.88145 0.06335 0.18350 0.13487 1.17445 0.81413 0.75000 0.60355 0.77702 0.88039 0.92218 0.10279 0.14909 0.14548 1.17431 0.81423 0.72405 0.61785 0.86446 0.90576 0.88169 0.06033 0.17415 0.14916 1.17432 0.81424 0.72483 0.61250 0.86474 0.90505 0.87996 0.05783 0.17744 0.14357 1.17438 0.81395 0.75600 0.40844 0.86840 0.87225 0.85256 -0.06056 -0.12372 -0.03596 1.17431 0.81428 0.72464 0.60641 0.86056 0.90555 0.88268 0.06951 0.17084 0.14688 1.17439 0.81404 0.75138 0.55763 0.86693 0.89503 0.85036 0.13292 0.18739 0.21483 1.17439 0.81400 0.75227 0.56131 0.88796 0.88212 0.84146 0.19759 0.06110 0.20677 1.17426 0.81436 0.72498 0.68412 0.89239 0.90611 0.90005 0.18483 0.21456 0.20036 1.17442 0.81415 0.75529 0.52134 0.87733 0.87901 0.84738 0.17913 0.02109 0.15599 1.17442 0.81414 0.75555 0.52306 0.86091 0.89614 0.84614 0.05627 0.12451 0.17320 1.17443 0.81417 0.75599 0.53255 0.86788 0.89765 0.83478 0.11496 0.14587 0.10144 0.51752 0.28739 0.51016 0.27242 0.51004 0.27706 0.51666 0.25912 0.51212 0.26266 0.51337 0.30121 0.51446 0.26853 0.51474 0.26271 0.51365 0.29239 0.51357 0.29851 0.51348 0.29861 0.51334 0.29532 0.51417 0.29104 0.51414 0.29061 0.51601 0.25275 0.51274 0.23017 0.51141 0.27359 0.51092 0.27938 0.51090 0.27880 0.51603 0.25644 0.51589 0.25748 0.51576 0.25462 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 O O 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 -0.290094 -0.269315 0.010894 -0.409229 -0.197911 -0.372376 -0.319097 -0.365991 -0.354478 0.474266 -0.355684 -0.444896 -0.378974 -0.696029 -0.225127 -0.224334 -0.239720 0.195083 0.217422 0.212905 0.224217 0.225214 0.185423 0.217006 0.222551 0.193957 0.187923 0.187907 0.191339 0.194790 0.195253 0.231242 0.257089 0.215004 0.209693 0.210296 0.227526 0.226632 0.229625 0.00000 3.87435032e-01 1.83945158e-01 -2.51582949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9848 0.4675 -0.6395 1.2638 -93.4841 -103.5549 -103.1828 3.6955 -4.8365 6.9388 6.5899 -3.4810 -3.1089 3.6955 -4.8365 6.9388 82.9357 8.3648 5.5347 27.3874 -2.1949 -21.6161 19.1866 -9.1266 -0.0810 3.7780 -9017.7155 -1597.7758 -465.9874 -294.7299 114.5050 -335.8728 157.8952 294.8943 117.3902 -1647.3230 -1557.8281 -351.8163 24.1810 107.5302 -152.0315 0 -734.2450982 3.878E-9 2.665E-5 4.8994045,-2.5880367,-2.3113678,2.7474943,-3.5958236,5.1588571 C01 [X(C15H22O2)] 0.387435 0.1839452 -0.2515829 @ 0.000070908 -0.000018838 -0.000074549 0.000004129 0.000070083 -0.000012612 -0.000016894 -0.000081876 0.000104561 -0.000003850 0.000023148 0.000004694 -0.000086085 -0.000017441 0.000001067 0.000015332 0.000018054 -0.000023003 -0.000021886 -0.000084679 0.000020678 -0.000002411 -0.000004533 0.000009117 0.000012210 -0.000003260 0.000003919 -0.000047981 0.000057718 0.000027133 0.000012858 0.000015275 0.000024056 0.000043500 0.000033340 -0.000064295 0.000034240 0.000002578 -0.000025489 -0.000014893 0.000005488 0.000009220 -0.000005865 -0.000052632 -0.000007747 0.000040290 0.000002535 -0.000000412 -0.000034466 -0.000014233 0.000018129 0.000011263 0.000047205 -0.000016739 0.000008729 -0.000006227 -0.000021690 -0.000000137 -0.000014934 -0.000010439 0.000008078 -0.000028441 -0.000012044 -0.000007805 0.000004436 0.000016846 0.000000828 -0.000004880 0.000002683 0.000000312 0.000022542 -0.000023375 -0.000013501 -0.000008816 -0.000011562 -0.000001170 0.000006805 -0.000004573 0.000005245 -0.000000841 0.000010953 0.000000784 0.000003181 0.000010516 -0.000007138 0.000010770 0.000006404 0.000002060 -0.000001223 0.000003415 -0.000003294 -0.000000837 -0.000003486 -0.000002432 0.000016183 0.000014062 -0.000014277 -0.000000596 0.000007148 0.000013433 0.000002305 0.000006680 0.000003381 0.000008746 0.000013094 0.000001668 0.000005778 0.000007879 -0.000006542 -0.000005286 0.000001255 0.000006527 -0.000002358 -0.000003012 -0.000005149 -0.000004239 -0.000008483 212.15929999999992 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000239570 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21544.inp" -scrdir="/scratch/" chk=000239570-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 000239570 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 16 16 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 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 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 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 (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| 0.000146 0.000053 0.084796 0.027574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.187067e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1138.8228298112 214 496 214 64 64 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 39 39 39 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 0 212.15929999999992 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362429 0.000000 1.464785 1.492676 0.000000 2.453061 2.482215 1.521069 0.000000 1.487208 2.407563 2.337794 3.665371 0.000000 3.039548 3.869997 2.554189 1.545373 4.472527 0.000000 2.358556 1.480721 2.392920 3.592862 1.557270 4.830204 0.000000 4.447906 5.051328 3.929318 2.570021 5.891221 1.544675 6.099171 0.000000 5.452362 6.404738 5.132430 3.955073 6.930341 2.578374 7.372095 1.545209 0.000000 2.461755 3.736483 3.678338 4.787879 1.511475 5.445983 2.589666 6.771598 7.705192 0.000000 6.850259 7.633101 6.476496 5.152033 8.330104 3.962618 8.654496 2.582027 1.545733 9.065810 0.000000 3.692999 4.823500 4.847340 6.085643 2.535371 6.681080 3.549678 8.065591 8.915137 1.415797 10.320538 0.000000 2.897679 4.300422 4.175844 4.907329 2.546152 5.499431 3.306291 6.609015 7.523446 1.417883 8.754108 2.445186 0.000000 7.964536 8.963520 7.708784 6.494935 9.447602 5.154707 9.929944 3.960650 2.576360 10.111141 1.544005 11.289187 9.803106 0.000000 4.850560 6.080326 6.106007 7.226615 3.837714 7.756504 4.755826 9.057992 9.840474 2.456653 11.193917 1.413521 2.827360 12.107267 0.000000 4.270352 5.672858 5.583673 6.262099 3.841064 6.758822 4.576609 7.782922 8.592272 2.452980 9.761361 2.820939 1.411443 10.727016 2.445939 0.000000 5.085395 6.439818 6.416245 7.304725 4.349991 7.793158 5.179239 8.936220 9.698421 2.839203 10.942620 2.448174 2.451896 11.851213 1.413419 1.415561 0.000000 2.117062 2.109884 1.113728 2.200878 2.761700 2.821837 2.988764 4.262474 5.290724 4.196425 6.700849 5.157143 4.934152 7.829150 6.497020 6.316893 6.994047 0.000000 2.656742 2.709803 2.140217 1.106334 3.796873 2.195464 3.589954 2.828067 4.270095 4.674448 5.298978 6.059087 4.503047 6.702508 7.066889 5.784515 6.953628 3.093217 0.000000 3.388297 2.662208 2.135810 1.107336 4.407147 2.189457 4.031562 2.817294 4.258038 5.652176 5.290068 6.911362 5.850957 6.692711 8.108230 7.222111 8.245727 2.539749 1.782663 0.000000 2.128096 2.862613 2.708699 4.179884 1.111085 4.844904 2.197678 6.352894 7.289461 2.167318 8.757499 2.648881 3.442882 9.798074 4.053906 4.608108 4.855970 2.672016 4.553384 4.821529 0.000000 2.694497 4.181379 2.786625 2.175667 4.173375 1.107217 4.834129 2.183680 2.816883 4.901829 4.256695 6.101779 4.851797 5.280287 7.068231 6.014503 7.033610 3.134575 2.540387 3.096829 4.589514 0.000000 3.419188 4.154029 2.788002 2.183865 4.735512 1.110420 5.171606 2.179082 2.805853 5.840081 4.251244 6.946799 6.121273 5.272395 8.106557 7.404612 8.310024 2.596447 3.107608 2.541503 4.856202 1.776775 0.000000 3.302265 2.113856 3.209088 4.492890 2.228317 5.743098 1.103726 7.041190 8.313652 3.141901 9.613189 3.720982 4.067165 10.885597 4.934906 5.201809 5.567460 3.530436 4.590836 4.773213 2.432753 5.805784 5.952161 0.000000 2.845100 2.123274 3.047304 3.922587 2.207972 5.212572 1.105862 6.321316 7.645765 2.695359 8.826926 3.741996 2.969177 10.147663 4.712330 4.126536 4.872957 3.866048 3.595109 4.393186 3.093981 5.162872 5.747564 1.810006 0.000000 4.575291 5.181371 4.218370 2.797551 5.990815 2.179370 6.115190 1.110181 2.179921 6.708960 2.807756 8.064512 6.328872 4.247502 8.949688 7.418073 8.667976 4.795163 2.600726 3.142699 6.622272 2.536069 3.094764 7.123679 6.140571 0.000000 5.031736 5.150133 4.212935 2.797165 6.389271 2.182135 6.376724 1.110442 2.180255 7.416946 2.813611 8.716516 7.342385 4.252069 9.785919 8.579279 9.727956 4.457241 3.149218 2.587961 6.804751 3.098873 2.537129 7.234481 6.630451 1.776280 0.000000 5.677907 6.583250 5.256594 4.248321 7.107911 2.811744 7.603972 2.181323 1.110420 7.994082 2.179820 9.121753 7.994593 2.802962 10.124653 9.114496 10.124266 5.178048 4.805793 4.450619 7.302182 3.147036 2.581606 8.463080 8.023636 3.096456 2.534523 0.000000 5.269503 6.601924 5.253984 4.243735 6.743801 2.803059 7.379437 2.180267 1.110074 7.333809 2.179929 8.492078 7.068189 2.802800 9.310370 8.024400 9.102997 5.463722 4.462325 4.791159 7.123364 2.585724 3.123517 8.361752 7.618227 2.537914 3.095918 1.775637 0.000000 7.243281 7.699304 6.653071 5.268858 8.690042 4.251897 8.852595 2.808861 2.178781 9.557566 1.109311 10.837320 9.319393 2.181874 11.790804 10.406329 11.597583 6.828012 5.475806 5.171680 9.091882 4.790828 4.446917 9.756349 9.050486 3.127801 2.583723 2.534161 3.093981 0.000000 6.927170 7.714551 6.650243 5.264442 8.394216 4.245383 8.659863 2.807332 2.177922 9.012116 1.109369 10.312444 8.537704 2.181815 11.099073 9.466053 10.717437 7.046213 5.176486 5.466682 8.948167 4.441711 4.780969 9.667892 8.692605 2.575774 3.135494 3.093444 2.533390 1.774598 0.000000 4.018244 4.914706 4.982475 6.364077 2.739398 6.964454 3.702855 8.430168 9.268723 2.179450 10.728947 1.097397 3.440350 11.681109 2.177504 3.918271 3.440776 5.071872 6.504131 7.098649 2.406284 6.472888 7.068488 3.616467 4.146890 8.556450 9.010585 9.352900 8.906879 11.191788 10.821226 0.000000 2.594576 3.950729 3.734501 4.167706 2.743783 4.771146 3.272707 5.737529 6.711264 2.171991 7.861163 3.432989 1.095038 8.971172 3.922118 2.183936 3.447993 4.644814 3.608973 5.121052 3.778819 4.172308 5.530842 4.223778 2.825929 5.356702 6.465972 7.275895 6.304683 8.406315 7.581123 4.338779 0.000000 8.931768 9.829960 8.637809 7.349019 10.418312 6.095340 10.827499 4.780603 3.540053 11.070328 2.204817 12.279584 10.695900 1.105687 13.074501 11.592144 12.758992 8.800998 7.480028 7.473141 10.811699 6.268268 6.264284 11.792777 10.989897 4.934220 4.942599 3.820982 3.818193 2.532120 2.528413 12.702717 9.820088 0.000000 8.165679 9.133124 7.835371 6.717626 9.624046 5.318339 10.146112 4.285992 2.846230 10.378120 2.198472 11.499261 10.211886 1.106615 12.384735 11.191391 12.245418 7.798081 7.093229 6.853568 9.854283 5.508508 5.201643 11.043277 10.476359 4.814398 4.475053 2.620047 3.169192 2.546658 3.108508 11.795181 9.442013 1.787226 0.000000 7.878449 9.141103 7.827258 6.709499 9.349628 5.307458 9.971904 4.281183 2.840314 9.868317 2.197928 10.995797 9.493400 1.106500 11.716912 10.311399 11.403577 7.984735 6.859516 7.076420 9.713964 5.199158 5.485327 10.959164 10.162006 4.470781 4.814360 3.160974 2.613488 3.108217 2.549804 11.434568 8.705403 1.787463 1.785461 0.000000 5.801766 6.957517 7.016937 8.209310 4.711655 8.718196 5.606534 10.058051 10.800955 3.447073 12.181893 2.177817 3.923018 13.052595 1.095672 3.440636 2.179752 7.306516 8.106315 9.067241 4.740791 8.028056 8.994355 5.627410 5.629819 9.993788 10.780992 11.031171 10.254322 12.785653 12.121381 2.504261 5.017716 14.038287 13.289686 12.640589 0.000000 4.927693 6.320213 6.198959 6.656978 4.719302 7.092723 5.338573 7.939883 8.706527 3.444332 9.751059 3.916764 2.175099 10.695150 3.439099 1.095870 2.179668 7.023316 6.038599 7.624159 5.570826 6.322600 7.847795 6.043206 4.746609 7.440418 8.769135 9.337187 8.096603 10.435699 9.342172 5.014055 2.515458 11.494388 11.253730 10.236078 4.346788 0.000000 6.148967 7.510101 7.492829 8.331156 5.445717 8.776303 6.237365 9.862612 10.570439 3.934983 11.769274 3.442126 3.444522 12.628407 2.180520 2.182543 1.095782 8.081302 7.929941 9.284798 5.931432 7.974177 9.318948 6.593168 5.867022 9.542107 10.687313 11.031025 9.918325 12.467685 11.494786 4.346548 4.354576 13.512771 13.058746 12.121076 2.513323 2.512360 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:14,11,9,8,17,15,16,6,12,13,4,7,10,5,3,2,1/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,13.3/rA:39OOCCCCCCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s1;s4;s2s5;s6;s8;s5;s9;s10;s10;s11;s12;s13;s15s16;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8098994 0.1502097 0.1332127 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= 10731 NPrTT= 53724 LenC2= 8977 LenP2D= 28358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.05D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.919669607611 -734.023639553858 -0.103969946248 -734.232839827982 -0.209200274124 -734.238415230517 -0.005575402534 -734.244689158683 -0.006273928167 -734.244964992351 -0.000275833667 -734.244993489132 -0.000028496781 -734.244997156736 -0.000003667604 -734.244984966380 0.000012190355 -734.244985214223 -0.000000247843 -734.244985236215 -0.000000021992 -734.244985345598 -0.000000109383 -734.244985348590 -0.000000002992 -734.244985348801 -0.000000000211 -734.244985348829 -0.000000000028 -734.244985348833 -0.000000000004 -734.244985349 16 7.304014106813e+02 -3.986678945807e+03 1.383209719965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607045. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 2.24D+02 6.70D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 5.82D+01 1.89D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 2.13D-01 5.92D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 2.67D-05 6.49D-04. 57 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 8.26D-09 8.61D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 5.54D-13 5.69D-08. 2 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 3.25D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.356 16.825 155.551 10.704 -13.435 131.899 296.092 39.539 268.906 31.414 -40.266 240.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2311.300S Sun Feb 4 17:37:38 2018 -18.77451 -18.76272 -9.99055 -9.96452 -9.94800 -9.92117 -9.91201 -9.91124 -9.91048 -9.90993 -9.90733 -9.89131 -9.88673 -9.88478 -9.88445 -9.88246 -9.87636 -0.98237 -0.89407 -0.78352 -0.73504 -0.71702 -0.69368 -0.67848 -0.66471 -0.63545 -0.58878 -0.57583 -0.55307 -0.53502 -0.52660 -0.51529 -0.50772 -0.46951 -0.45228 -0.44243 -0.42440 -0.41608 -0.40367 -0.39526 -0.39135 -0.38201 -0.37690 -0.37502 -0.36324 -0.35935 -0.34309 -0.33733 -0.33306 -0.32604 -0.31289 -0.30672 -0.30370 -0.29612 -0.29342 -0.27939 -0.27749 -0.27546 -0.26936 -0.26727 -0.23096 -0.22859 -0.22020 -0.20362 -0.04656 -0.04161 0.04881 0.05771 0.08616 0.09234 0.09483 0.09614 0.10203 0.10682 0.10995 0.11786 0.12381 0.12953 0.12982 0.13866 0.14552 0.14953 0.15256 0.15612 0.16266 0.16549 0.16838 0.17714 0.18126 0.18290 0.18961 0.19382 0.19730 0.19822 0.20502 0.21246 0.22528 0.22772 0.23387 0.23789 0.24640 0.25234 0.26206 0.26602 0.27282 0.27652 0.28194 0.28228 0.29062 0.29539 0.30935 0.30985 0.31518 0.31768 0.33575 0.33890 0.33934 0.34382 0.35139 0.36362 0.36439 0.36762 0.37010 0.37554 0.38904 0.39906 0.40347 0.40904 0.40977 0.42156 0.42936 0.44152 0.44642 0.45365 0.46095 0.47769 0.48949 0.49063 0.49852 0.50220 0.50591 0.52910 0.54334 0.55561 0.56891 0.60548 0.62460 0.63153 0.65161 0.67181 0.70322 0.71676 0.73624 0.76687 0.82712 0.85048 0.86290 0.88961 0.89641 0.90201 0.91826 0.92267 0.93113 0.95033 0.95896 0.99073 0.99557 1.00066 1.00632 1.01876 1.03107 1.03333 1.03948 1.06283 1.07868 1.08727 1.09194 1.10537 1.12288 1.12921 1.15361 1.15894 1.16659 1.17689 1.19305 1.20096 1.21489 1.23885 1.27819 1.30585 1.32127 1.33723 1.41184 1.47953 1.52390 1.75680 1.82047 22.32558 22.46631 22.50586 22.53705 22.55033 22.55921 22.58980 22.61440 22.62952 22.65260 22.66500 22.68232 22.68524 22.69190 22.77304 41.54725 41.56252 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 O O 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 -0.290247 -0.269491 0.011053 -0.409197 -0.197799 -0.372327 -0.318924 -0.365924 -0.354444 0.474056 -0.355621 -0.444927 -0.378755 -0.695994 -0.225111 -0.224330 -0.239653 0.195154 0.217381 0.212875 0.224225 0.225166 0.185405 0.217005 0.222456 0.193936 0.187888 0.187887 0.191308 0.194761 0.195231 0.231240 0.257024 0.214995 0.209675 0.210281 0.227524 0.226625 0.229593 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 O O C C C C C C C C C C C C C C C -0.290247 -0.269491 0.206207 0.021059 0.026426 0.038244 0.120537 0.015899 0.024752 0.474056 0.034371 -0.213686 -0.121732 -0.061043 0.002413 0.002295 -0.010061 0.00000 -4.22993738e-01 -1.63316915e-01 -2.04277930e-01 2.07355727e+02 1.68250537e+01 1.55551320e+02 1.07039074e+01 -1.34348093e+01 1.31899221e+02 -21.3359 -12.3637 -8.0688 -2.8967 -0.0005 -0.0005 0.0004 16.6831 28.7863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1316 16.5752 28.7137 43.4225 53.7922 73.6292 89.1897 105.7890 116.4894 136.0550 168.6567 214.8743 220.7042 227.6152 269.6942 304.5359 332.3362 402.7198 422.7426 440.3412 507.2184 524.3995 576.8590 613.4094 634.6046 662.0877 703.1878 723.3541 737.2085 761.6899 780.9472 814.8052 838.8401 855.7041 858.5580 889.2147 899.7874 915.0046 924.2621 960.3021 979.3676 980.9816 990.5073 991.4858 997.7975 1013.7622 1025.3760 1031.0220 1044.1871 1067.5244 1079.6117 1085.9273 1100.5892 1120.6710 1149.1225 1162.4726 1172.5932 1185.0658 1195.8051 1215.1698 1225.8440 1241.6874 1255.0264 1270.9066 1278.2963 1284.3466 1290.9508 1293.0900 1297.8926 1319.4366 1325.0411 1346.9594 1353.6456 1358.1195 1380.2723 1388.6886 1391.6317 1441.8685 1451.4369 1463.9839 1466.3728 1474.5758 1475.8727 1479.9822 1483.0936 1485.0565 1488.8655 1595.0699 1616.2632 2932.0830 2950.7299 2954.6694 2957.6118 2964.5696 2968.4334 2971.0050 2987.4675 2995.7259 3000.0140 3003.6721 3024.0080 3037.4405 3064.3898 3067.2383 3069.6718 3071.8893 3117.5024 3127.9423 3141.1070 3154.3432 3166.3633 3.8861 4.0384 1.5592 3.1762 3.5060 3.9670 2.7599 3.7790 1.8521 2.4200 3.0915 3.4968 1.1949 4.4477 3.8632 4.5760 3.8952 2.8289 3.0935 3.6100 2.8690 3.0971 3.1473 6.3095 5.5682 7.1969 1.8639 1.0657 1.1369 1.7029 1.3761 4.4342 1.7883 1.3891 3.8427 1.8544 1.6239 2.2568 1.8376 3.6214 1.4025 3.3261 4.7180 1.4285 1.3485 3.8649 2.1193 3.1699 2.2494 2.8711 2.1723 1.5791 2.0545 2.3455 1.4249 1.7255 1.0568 1.1101 1.6050 1.8174 1.2575 1.3183 1.1622 1.2570 1.1367 1.1036 1.2936 1.2197 1.2602 1.2637 1.3440 1.4375 1.6118 1.6258 2.2999 1.2204 2.9953 2.1324 1.0869 1.0664 1.0750 1.0680 1.0457 1.0904 1.0815 2.3892 1.0916 6.1127 6.1222 1.0849 1.0589 1.0593 1.0847 1.0617 1.0610 1.0365 1.0961 1.0610 1.0586 1.0985 1.1008 1.1027 1.1030 1.1008 1.0993 1.1079 1.0871 1.0868 1.0919 1.0956 1.1011 0.0002 0.0007 0.0008 0.0035 0.0060 0.0127 0.0129 0.0249 0.0148 0.0264 0.0518 0.0951 0.0343 0.1358 0.1656 0.2500 0.2535 0.2703 0.3257 0.4124 0.4349 0.5018 0.6171 1.3988 1.3212 1.8588 0.5430 0.3285 0.3640 0.5821 0.4945 1.7345 0.7414 0.5993 1.6689 0.8639 0.7746 1.1132 0.9249 1.9676 0.7926 1.8858 2.7273 0.8274 0.7910 2.3402 1.3128 1.9853 1.4450 1.9277 1.4917 1.0971 1.4662 1.7356 1.1086 1.3738 0.8561 0.9185 1.3522 1.5812 1.1133 1.1975 1.0785 1.1962 1.0943 1.0726 1.2702 1.2016 1.2508 1.2962 1.3903 1.5366 1.7401 1.7668 2.5816 1.3867 3.4178 2.6120 1.3490 1.3466 1.3618 1.3682 1.3420 1.4072 1.4015 3.1045 1.4257 9.1631 9.4229 5.4953 5.4319 5.4484 5.5902 5.4978 5.5082 5.3902 5.7638 5.6100 5.6136 5.8395 5.9311 5.9939 6.1024 6.1015 6.1028 6.1595 6.2250 6.2648 6.3476 6.4230 6.5042 0.8603 0.0943 0.0185 3.8882 0.0820 1.9614 2.1617 0.6946 0.1750 0.1120 1.6671 0.5745 0.0249 1.3008 0.5624 1.6344 1.1744 0.3559 1.8700 5.6402 8.5005 13.4758 10.2876 1.1570 6.5995 5.6123 43.1750 12.1769 2.0194 61.7667 0.9863 3.2767 16.4914 5.0247 38.5617 3.8565 11.7202 25.2705 15.1177 69.0629 1.5732 30.9885 1.4366 29.3173 0.4417 26.4002 5.2628 9.5265 4.0567 10.4356 1.2622 5.4421 95.8952 7.3648 4.9941 12.1568 0.1756 0.8510 2.8728 1.7530 7.7157 1.6379 4.2467 1.8568 0.0797 1.1426 2.2989 9.4493 11.3519 2.5237 4.1946 11.9719 3.2447 0.0547 29.7814 10.8835 8.1675 8.9987 6.6937 0.1896 0.4676 2.4917 11.3986 4.3164 2.1476 13.3683 25.1303 0.6508 3.0833 72.8814 1.3660 9.6339 38.2990 4.7813 128.3176 39.3014 1.6039 27.3037 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