Gaussian 09 GINC-KIMIK2131 CBGUSER 000025404 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,10,16,8,14,7,5,3,4,6,9,11,15,13,2,1/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s8;s9;s10;s1s2s11;;s1s14;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13368.inp" -scrdir="/scratch/" chk=000025404.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000025404 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 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 15 15 16 16 16 17 17 17 13 15 13 4 5 18 19 6 20 21 7 22 23 9 24 25 8 26 27 10 30 31 11 28 29 12 32 33 13 34 35 36 37 38 15 16 39 40 41 42 17 43 44 45 46 47 1.3636 1.431 1.2243 1.5312 1.5307 1.0964 1.0966 1.5319 1.097 1.0972 1.5319 1.097 1.097 1.5321 1.0969 1.0972 1.5317 1.0974 1.0976 1.5287 1.0969 1.0971 1.5267 1.0971 1.0975 1.5211 1.0962 1.096 1.5085 1.0957 1.0958 1.0946 1.0947 1.0946 1.5221 1.526 1.0973 1.0971 1.0963 1.0963 1.5203 1.0962 1.0963 1.0948 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 9 9 24 5 5 5 8 8 26 7 7 7 10 10 30 6 6 6 11 11 28 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 36 36 37 1 1 2 15 15 15 16 16 39 1 1 1 14 14 41 14 14 14 17 17 43 16 16 16 45 45 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 10 30 31 30 31 31 11 28 29 28 29 29 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 2 11 11 16 39 40 39 40 40 14 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 115.4855 111.1233 109.6895 109.4929 109.6679 109.5644 107.2193 113.3659 109.4455 109.058 108.8959 109.0835 106.7813 113.4724 109.2991 109.3769 108.7851 108.9317 106.7559 113.3583 109.2519 108.8835 109.3152 109.0302 106.7912 115.8943 108.6971 108.4062 108.6118 108.5235 106.2946 113.491 109.0821 108.6466 109.4574 109.2336 106.7047 112.344 109.484 109.1305 109.7192 109.4784 106.5121 111.3696 109.8226 109.7742 109.0524 109.4717 107.2561 112.4133 109.5269 109.7282 108.2724 107.9012 108.9226 111.0336 110.9788 110.2405 108.3206 108.068 108.0934 126.2131 110.0571 123.7296 111.6716 109.2094 109.4122 110.2554 110.2983 105.8187 108.85 109.2769 109.2017 110.1048 110.1246 109.2629 111.499 109.8556 109.8884 109.2445 109.0381 107.2123 110.9864 110.2679 111.0191 108.0762 108.3087 108.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 6 6 6 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 16 16 16 39 39 39 40 40 40 15 15 15 39 39 39 40 40 40 14 14 14 43 43 43 44 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 11 14 41 42 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 1 41 42 1 41 42 1 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 47 0.0005 179.8955 -180.0 -59.722 59.7431 178.7333 56.9539 -59.5273 -59.8361 178.3846 61.9033 57.564 -64.2154 179.3034 -178.7242 -57.1211 59.4276 59.8325 -178.5644 -62.0157 -57.5968 64.0063 -179.445 176.961 -60.8666 55.4204 -60.953 61.2194 177.5064 55.2359 177.4083 -66.3047 179.0533 -58.3428 56.7951 57.1635 179.7674 -65.0947 -58.8508 63.7531 178.891 -177.231 60.6023 -55.6186 60.6318 -61.5349 -177.7558 -55.7726 -177.9393 65.8398 -177.6716 60.0064 -55.953 59.6796 -62.6424 -178.6018 -55.4755 -177.7975 66.2431 176.2844 55.3768 -62.3127 -61.6018 177.4905 59.8011 54.8938 -66.0139 176.2967 177.3521 -62.2419 57.2772 -60.6147 59.7912 179.3104 55.9384 176.3444 -64.1365 -60.4615 60.0777 179.8063 60.8961 -178.5646 -58.836 177.9595 -61.5012 58.2274 177.9676 -2.1343 56.8402 -123.2618 -60.9049 118.9932 -179.3499 60.8849 -59.6647 -57.1444 -176.9096 62.5408 58.2501 -61.5151 177.9353 178.2366 -60.5064 57.2175 56.6338 177.8908 -64.3853 -59.8726 61.3845 179.1084 60.1831 179.913 -60.3365 -61.429 58.301 178.0515 -178.303 -58.5731 61.1774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 9177 LenP2D= 28445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.22D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00178 0.00214 0.00334 0.00344 0.00349 0.00353 0.00376 0.00381 0.00399 0.00426 0.00467 0.00489 0.00496 0.02241 0.03439 0.03447 0.03450 0.03458 0.03470 0.03536 0.03545 0.03587 0.03628 0.03707 0.03730 0.04539 0.04684 0.04764 0.04801 0.04802 0.04806 0.04813 0.04824 0.04858 0.04903 0.04922 0.05154 0.05410 0.05535 0.05567 0.05603 0.05616 0.05824 0.08267 0.08294 0.08363 0.08396 0.08427 0.08447 0.08455 0.08459 0.08461 0.08470 0.09467 0.10885 0.12108 0.12196 0.12203 0.12260 0.12275 0.12291 0.12296 0.12300 0.12314 0.12404 0.13263 0.13585 0.15900 0.15986 0.15999 0.16012 0.16044 0.16077 0.19477 0.20440 0.21781 0.21895 0.21901 0.21907 0.21909 0.21917 0.21937 0.21963 0.22246 0.22944 0.23173 0.24884 0.28180 0.29201 0.29246 0.29262 0.29284 0.29366 0.29403 0.29546 0.29591 0.30009 0.30144 0.30325 0.30793 0.31718 0.33886 0.33949 0.33960 0.33974 0.33985 0.33997 0.33999 0.34003 0.34008 0.34017 0.34022 0.34023 0.34026 0.34044 0.34069 0.34078 0.34083 0.34092 0.34100 0.34109 0.34125 0.34138 0.34169 0.34239 0.34266 0.34275 0.34281 0.34286 0.34305 0.34659 0.40450 0.49726 0.90294 RFO step: Lambda=-2.72030994D-08. 1 2 3 0.00216436 0.00000267 0.00000000 0.00000119 0.00000009 0.00000009 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 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 2.64561 2.82493 2.36729 2.92002 2.92036 2.09823 2.09828 2.92011 2.09757 2.09764 2.92049 2.09802 2.09804 2.91828 2.09868 2.09850 2.92047 2.09829 2.09834 2.92144 2.09822 2.09820 2.91155 2.09129 2.09233 2.91810 2.09633 2.09627 2.87346 2.09503 2.09230 2.09103 2.09104 2.08948 2.88861 2.92436 2.09216 2.09210 2.09026 2.09043 2.91716 2.09570 2.09562 2.09028 2.08845 2.09037 2.02644 1.97795 1.90762 1.90738 1.90658 1.90635 1.85385 1.97730 1.90750 1.90768 1.90640 1.90728 1.85360 1.97812 1.90675 1.90716 1.90696 1.90721 1.85351 1.97136 1.90479 1.90542 1.91120 1.91293 1.85445 1.97896 1.90708 1.90693 1.90656 1.90656 1.85357 1.97815 1.90824 1.90803 1.90601 1.90581 1.85346 1.95863 1.91862 1.91649 1.90777 1.90993 1.84916 1.97215 1.90467 1.90489 1.91222 1.91201 1.85416 1.97619 1.93004 1.94077 1.88082 1.88887 1.84109 1.93651 1.93653 1.94747 1.87755 1.88150 1.88149 2.14364 1.92762 2.21191 1.95090 1.90664 1.90632 1.91630 1.91651 1.86513 1.86964 1.89336 1.89380 1.95994 1.95986 1.88531 1.96137 1.91065 1.91069 1.91114 1.91073 1.85628 1.93746 1.94342 1.93737 1.88204 1.87898 1.88193 0.00899 -3.12654 3.13738 -1.02636 1.01776 3.13771 1.00763 -1.01414 -1.01464 3.13847 1.11669 1.00734 -1.12274 3.13867 -3.14104 -1.01023 1.01073 1.01074 3.14154 -1.12068 -1.01009 1.12071 -3.14151 -3.13961 -1.00937 1.01067 -1.00892 1.12132 3.14136 1.01202 -3.14092 -1.12088 3.14000 -1.01208 1.00901 1.00931 3.14041 -1.12168 -1.01179 1.11931 3.14041 3.14020 1.01313 -1.01466 1.01356 -1.11352 -3.14130 -1.01429 -3.14137 1.11403 -3.14021 1.01229 -1.00993 1.01159 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0.00012 0.00013 0.00011 0.00012 0.00013 0.00013 0.00014 0.00014 0.00016 0.00017 0.00017 0.00014 0.00015 0.00014 0.00008 0.00008 0.00007 0.00006 0.00006 0.00005 0.00008 0.00008 0.00007 0.00020 0.00016 0.00020 0.00019 0.00015 0.00019 0.00018 0.00013 0.00018 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00011 0.00010 0.00011 0.00011 0.00009 0.00011 0.00011 0.00010 0.00011 -0.00023 -0.00020 -0.00028 -0.00020 -0.00017 -0.00025 -0.00024 -0.00022 -0.00029 -0.00017 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 -0.00017 -0.00015 -0.00016 0.00023 0.00025 0.00023 0.00025 0.00024 0.00026 -0.00012 -0.00015 -0.00001 -0.00010 -0.00013 0.00001 -0.00011 -0.00014 -0.00001 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 -0.00017 -0.00013 -0.00013 -0.00015 -0.00019 -0.00021 -0.00020 -0.00019 -0.00021 -0.00021 -0.00015 -0.00017 -0.00017 -0.00008 -0.00030 0.00011 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 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-0.00169 -0.00169 -0.00188 0.00036 0.00032 0.00035 0.00037 0.00033 0.00036 0.00034 0.00029 0.00032 0.00027 0.00028 0.00027 0.00024 0.00025 0.00024 0.00029 0.00029 0.00028 0.00031 0.00032 0.00033 0.00034 0.00035 0.00036 0.00029 0.00031 0.00031 0.00034 0.00033 0.00036 0.00032 0.00031 0.00034 0.00035 0.00034 0.00036 0.00033 0.00026 0.00031 0.00031 0.00024 0.00029 0.00029 0.00021 0.00027 0.00004 0.00004 0.00004 0.00005 0.00004 0.00005 0.00002 0.00002 0.00002 0.00009 0.00005 0.00011 0.00008 0.00005 0.00011 0.00009 0.00005 0.00011 -0.00068 -0.00035 -0.00046 -0.00065 -0.00032 -0.00043 -0.00075 -0.00042 -0.00052 0.00007 0.00006 0.00007 0.00009 0.00008 0.00009 0.00007 0.00005 0.00006 -0.00227 -0.00246 -0.00264 -0.00283 -0.00253 -0.00273 0.00069 0.00064 0.00096 0.00070 0.00065 0.00097 0.00070 0.00065 0.00097 0.00106 0.00104 0.00102 0.00110 0.00108 0.00106 0.00108 0.00105 0.00103 0.00054 0.00056 0.00055 0.00053 0.00055 0.00054 0.00058 0.00060 0.00059 2.64554 2.82463 2.36739 2.91999 2.92035 2.09824 2.09829 2.92010 2.09757 2.09765 2.92049 2.09802 2.09804 2.91826 2.09867 2.09850 2.92047 2.09828 2.09833 2.92144 2.09822 2.09820 2.91152 2.09130 2.09231 2.91807 2.09634 2.09628 2.87337 2.09501 2.09236 2.09103 2.09104 2.08947 2.88860 2.92433 2.09216 2.09210 2.09031 2.09045 2.91716 2.09571 2.09561 2.09028 2.08845 2.09038 2.02649 1.97800 1.90763 1.90737 1.90656 1.90636 1.85382 1.97732 1.90750 1.90770 1.90642 1.90725 1.85356 1.97813 1.90677 1.90716 1.90695 1.90720 1.85349 1.97132 1.90482 1.90540 1.91122 1.91295 1.85445 1.97893 1.90709 1.90693 1.90656 1.90656 1.85359 1.97814 1.90823 1.90804 1.90603 1.90581 1.85345 1.95875 1.91858 1.91653 1.90779 1.90983 1.84912 1.97219 1.90466 1.90486 1.91223 1.91202 1.85413 1.97614 1.93027 1.94063 1.88098 1.88881 1.84096 1.93652 1.93654 1.94746 1.87753 1.88150 1.88149 2.14356 1.92781 2.21181 1.95091 1.90658 1.90634 1.91634 1.91649 1.86514 1.86978 1.89337 1.89393 1.95986 1.95989 1.88510 1.96140 1.91067 1.91070 1.91110 1.91075 1.85625 1.93744 1.94341 1.93738 1.88207 1.87898 1.88193 0.00893 -3.12678 3.13569 -1.02805 1.01588 3.13807 1.00795 -1.01380 -1.01427 3.13880 1.11705 1.00767 -1.12244 3.13899 -3.14076 -1.00995 1.01100 1.01098 -3.14139 -1.12044 -1.00980 1.12101 -3.14123 -3.13930 -1.00904 1.01100 -1.00859 1.12167 -3.14147 1.01231 -3.14061 -1.12057 3.14034 -1.01175 1.00937 1.00963 3.14073 -1.12134 -1.01144 1.11965 3.14077 3.14053 1.01338 -1.01435 1.01387 -1.11328 -3.14101 -1.01401 -3.14116 1.11430 -3.14016 1.01233 -1.00988 1.01163 -1.11906 -3.14127 -1.00898 -3.13968 1.12129 -3.14087 1.01029 -1.00898 -1.00895 -3.14097 1.12295 1.01079 -1.12122 -3.14049 -3.11111 -0.99804 1.04117 -0.97783 1.13524 -3.10873 1.03995 -3.13016 -1.09095 -1.04142 1.04479 -3.13991 1.08635 -3.11063 -1.01214 3.11388 -1.08310 1.01540 -3.05084 0.09692 1.09168 -2.04374 -0.89126 2.25651 -3.13861 1.06756 -1.06088 -1.01421 -3.09122 1.06352 1.02015 -1.05687 3.09787 -3.13854 -1.01096 1.01749 1.02588 -3.12973 -1.10128 -1.01996 1.10761 3.13607 1.04497 -3.14110 -1.04422 -1.08236 1.01475 3.11163 -3.11108 -1.01398 1.08291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000008 0.009999 0.002165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.495436e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 14 15 15 16 16 16 17 17 17 13 15 13 4 5 18 19 6 20 21 7 22 23 9 24 25 8 26 27 10 30 31 11 28 29 12 32 33 13 34 35 36 37 38 15 16 39 40 41 42 17 43 44 45 46 47 1.4 1.4949 1.2527 1.5452 1.5454 1.1103 1.1104 1.5453 1.11 1.11 1.5455 1.1102 1.1102 1.5443 1.1106 1.1105 1.5454 1.1104 1.1104 1.546 1.1103 1.1103 1.5407 1.1067 1.1072 1.5442 1.1093 1.1093 1.5206 1.1086 1.1072 1.1065 1.1065 1.1057 1.5286 1.5475 1.1071 1.1071 1.1061 1.1062 1.5437 1.109 1.109 1.1061 1.1052 1.1062 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 9 9 24 5 5 5 8 8 26 7 7 7 10 10 30 6 6 6 11 11 28 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 36 36 37 1 1 2 15 15 15 16 16 39 1 1 1 14 14 41 14 14 14 17 17 43 16 16 16 45 45 46 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 10 30 31 30 31 31 11 28 29 28 29 29 12 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 2 11 11 16 39 40 39 40 40 14 41 42 41 42 42 17 43 44 43 44 44 45 46 47 46 47 47 116.1062 113.3284 109.2983 109.285 109.2389 109.2259 106.218 113.2911 109.2918 109.3018 109.2287 109.2791 106.2033 113.338 109.2489 109.272 109.2606 109.2748 106.1982 112.9507 109.1367 109.1727 109.5038 109.6026 106.2522 113.3859 109.2677 109.259 109.2376 109.2376 106.2018 113.3395 109.3339 109.3222 109.2066 109.1949 106.1952 112.2215 109.9291 109.8065 109.3072 109.431 105.9493 112.9956 109.1294 109.1421 109.5622 109.5501 106.2354 113.2275 110.5831 111.1981 107.7632 108.2241 105.4868 110.9538 110.9551 111.582 107.5758 107.8019 107.8013 122.8215 110.4446 126.7329 111.7782 109.2425 109.2243 109.7961 109.8081 106.864 107.1222 108.4815 108.507 112.296 112.2918 108.0204 112.3784 109.4723 109.4746 109.5004 109.4769 106.357 111.0084 111.3499 111.0031 107.8331 107.6578 107.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 6 6 6 28 28 28 29 29 29 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 16 16 16 39 39 39 40 40 40 15 15 15 39 39 39 40 40 40 14 14 14 43 43 43 44 44 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 13 13 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 11 14 41 42 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 1 41 42 1 41 42 1 41 42 17 43 44 17 43 44 17 43 44 45 46 47 45 46 47 45 46 0.5149 -179.1374 179.7584 -58.8059 58.3133 179.7775 57.7332 -58.1061 -58.1349 179.8208 63.9815 57.7162 -64.3281 179.8326 -179.9682 -57.8821 57.9105 57.9111 -180.0028 -64.2102 -57.874 64.2121 -179.9953 -179.8865 -57.8325 57.9073 -57.8069 64.2471 -180.0132 57.9845 -179.9615 -64.2218 179.909 -57.9879 57.8123 57.8294 179.9324 -64.2673 -57.9713 64.1318 179.932 179.9203 58.0478 -58.1358 58.0726 -63.7998 -179.9834 -58.1148 -179.9873 63.8291 -179.9206 57.9999 -57.8646 57.9596 -64.1199 -179.9844 -57.8119 -179.8915 64.2441 -179.9637 57.8825 -57.8163 -57.8133 -179.967 64.3341 57.9094 -64.2444 -179.9432 -178.2146 -57.1635 59.681 -55.988 65.063 -178.0925 59.6277 -179.3213 -62.4767 -59.6731 59.8585 -179.9072 62.2379 -178.2305 -57.9963 178.4085 -62.0599 58.1743 -174.6701 5.6944 62.6998 -116.9357 -50.9201 129.4444 -179.8688 61.1303 -60.839 -58.1502 -177.1511 60.8796 58.4099 -60.591 177.4397 -179.8858 -57.9831 58.2398 58.7152 -179.3821 -63.1592 -58.5015 63.4012 179.6241 59.8415 -180.0039 -59.8609 -62.0452 58.1094 178.2524 -178.2854 -58.1308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,16,8,14,7,5,3,4,6,9,11,15,13,2,1/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s8;s9;s10;s1s2s11;;s1s14;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308895 0.000000 7.452617 6.682146 0.000000 6.232891 5.227136 1.531234 0.000000 8.744619 7.697452 1.530698 2.525283 0.000000 4.895858 4.319132 2.559691 1.531901 3.907630 0.000000 10.011834 9.130920 2.560767 3.908691 1.531856 5.119059 0.000000 11.333954 10.266845 3.954403 5.121523 2.596532 6.468895 1.531686 0.000000 3.713624 2.798571 3.930260 2.560308 5.085190 1.532107 6.440709 7.681512 0.000000 12.570467 11.645979 5.118311 6.439233 3.952445 7.676302 2.559236 1.528711 8.987143 0.000000 2.354998 2.413631 5.098669 3.916206 6.409398 2.541000 7.658381 8.991620 1.526710 10.216504 0.000000 13.844714 12.769293 6.431581 7.636493 5.113328 8.967401 3.899484 2.518967 10.196256 1.521071 11.498247 0.000000 1.363613 1.224307 6.409035 5.080894 7.604547 3.886742 8.944619 10.200985 2.522444 11.497708 1.508518 12.717125 0.000000 2.402506 4.216521 9.832859 8.635016 11.144132 7.278901 12.393340 13.730829 6.112125 14.950449 4.741787 16.239547 3.665252 0.000000 1.430980 2.719685 8.741872 7.441997 9.965449 6.196457 11.289184 12.561823 4.884313 13.845915 3.683870 15.078177 2.363550 1.522124 0.000000 3.765387 5.152798 11.210647 9.947192 12.469200 8.655529 13.766866 15.064464 7.393807 16.325834 6.117215 17.579814 4.879923 1.526012 2.522125 0.000000 4.920162 6.575367 12.336470 11.152381 13.660030 9.785789 14.896406 16.244638 8.627708 17.451131 7.253656 18.751081 6.161055 2.518004 3.872839 1.520259 0.000000 7.521078 6.933276 1.096396 2.162879 2.162131 2.806310 2.807419 4.250184 4.215113 5.258254 5.211477 6.643143 6.565175 9.855120 8.838649 11.260073 12.333520 0.000000 7.566373 7.014264 1.096568 2.160496 2.160938 2.785735 2.788592 4.227090 4.231386 5.211020 5.237130 6.575257 6.621572 9.905171 8.901719 11.321263 12.377942 1.765323 0.000000 6.450289 5.250320 2.160215 1.097006 2.736960 2.153741 4.169441 5.211219 2.803764 6.584438 4.228059 7.669337 5.244199 8.831966 7.581555 10.086395 11.332657 3.066680 2.515270 0.000000 6.376567 5.131942 2.155378 1.097187 2.751622 2.156290 4.190278 5.245468 2.762365 6.633270 4.173870 7.743438 5.155772 8.755138 7.489998 9.999367 11.263384 2.497066 3.061824 1.761323 0.000000 8.869781 7.683554 2.157877 2.735861 1.097017 4.167206 2.152281 2.819278 5.184829 4.228330 6.575635 5.206858 7.684340 11.265132 10.038308 12.547734 13.774488 3.064803 2.512286 2.488639 3.063141 0.000000 8.849020 7.633797 2.158841 2.755482 1.096973 4.194205 2.154139 2.834201 5.191264 4.262443 6.571689 5.271891 7.655975 11.238828 10.002461 12.511982 13.752118 2.501665 3.064785 3.064617 2.525846 1.760870 0.000000 5.043106 4.779250 2.808066 2.158239 4.208573 1.096898 5.260887 6.657425 2.159231 7.762961 2.785506 9.090760 4.197209 7.353926 6.391691 8.772598 9.816563 3.167873 2.586811 2.484336 3.060336 4.361191 4.736859 0.000000 4.992608 4.713056 2.760218 2.153762 4.188896 1.097249 5.232888 6.648383 2.155832 7.759183 2.743081 9.114749 4.140014 7.303267 6.333609 8.719469 9.776807 2.557374 3.066792 3.055472 2.516170 4.695537 4.389528 1.761399 0.000000 10.076172 9.331094 2.781488 4.202127 2.151461 5.253894 1.097444 2.150211 6.629405 2.789555 7.745210 4.209927 9.070664 12.425144 11.378974 13.822403 14.908656 2.579702 3.104293 4.708567 4.384649 3.053248 2.493769 5.465656 5.135764 0.000000 10.076626 9.357978 2.764990 4.176336 2.147835 5.215185 1.097631 2.149206 6.609158 2.755665 7.730927 4.149189 9.078387 12.430593 11.393589 13.837146 14.910576 3.110480 2.541068 4.346483 4.704284 2.496553 3.051977 5.125017 5.380383 1.756455 0.000000 4.014992 2.777032 4.247460 2.810080 5.229395 2.161524 6.640746 7.781321 1.097073 9.132983 2.159788 10.262568 2.776511 6.336658 5.039210 7.527965 8.810190 4.771239 4.456596 2.607259 3.105091 5.095410 5.394117 2.496414 3.062435 6.998087 6.757616 0.000000 4.007082 2.686403 4.185088 2.766177 5.168506 2.157290 6.579898 7.727320 1.097476 9.088535 2.157015 10.237133 2.736655 6.333734 5.014882 7.517368 8.821603 4.368007 4.730421 3.108563 2.514182 5.334241 5.039632 3.061830 2.516171 6.710751 6.921069 1.758530 0.000000 11.455160 10.262033 4.265679 5.275179 2.845229 6.681803 2.155901 1.096940 7.791868 2.158103 9.146910 2.770763 10.280598 13.848752 12.633130 15.142066 16.363486 4.455849 4.778047 5.428850 5.167947 3.167277 2.642311 7.037498 6.809191 2.487071 3.054062 7.934331 7.681886 0.000000 11.420704 10.243345 4.229526 5.217618 2.808116 6.620040 2.150432 1.097134 7.736732 2.155381 9.101217 2.714188 10.249376 13.819298 12.608578 15.118761 16.331256 4.766459 4.414505 5.074021 5.401179 2.585572 3.135409 6.749061 6.970339 3.051089 2.504058 7.680696 7.825730 1.760353 0.000000 12.586250 11.791937 5.197006 6.577286 4.211173 7.709041 2.774093 2.162196 9.076597 1.096182 10.236613 2.145656 11.567653 14.944178 13.895230 16.347934 17.425140 5.397887 5.056332 6.672840 6.942479 4.399196 4.762480 7.639956 7.826308 3.094409 2.516970 9.188154 9.307083 3.065672 2.526654 0.000000 12.673043 11.848846 5.280973 6.666882 4.270541 7.817207 2.826822 2.161430 9.171080 1.095980 10.332766 2.150868 11.644981 15.029003 13.969139 16.423761 17.514461 5.190666 5.439263 6.980931 6.797995 4.784879 4.474650 7.956371 7.745567 2.611704 3.125883 9.442018 9.227768 2.487985 3.062808 1.765094 0.000000 2.578083 3.113201 5.272167 4.235262 6.640244 2.799846 7.801962 9.175033 2.156342 10.331826 1.095741 11.643465 2.124331 4.792791 3.937033 6.218620 7.235026 5.461568 5.180379 4.433698 4.734569 6.739265 6.970851 2.596396 3.105985 7.940497 7.719579 2.486271 3.061442 9.455063 9.239432 10.235470 10.490166 0.000000 2.603668 3.087046 5.184674 4.183378 6.562902 2.763606 7.712698 9.097049 2.158955 10.254581 1.095805 11.587646 2.119582 4.824194 3.952473 6.247298 7.282732 5.064027 5.378171 4.737239 4.352029 6.901705 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2.182265 11.706072 15.134923 14.124400 16.578988 17.653338 5.458934 5.160059 6.810710 7.041860 4.443300 4.786551 7.736981 7.942807 3.132849 2.579310 9.294994 9.465359 3.093589 2.533074 0.000000 12.748179 12.035779 5.280888 6.689050 4.251749 7.824312 2.808568 2.178355 9.201097 1.109297 10.366080 2.182083 11.717771 15.120486 14.126273 16.570655 17.631319 5.163151 5.457843 7.039434 6.815761 4.785545 4.446058 7.941387 7.745122 2.580222 3.130306 9.465489 9.301529 2.534037 3.093558 1.774615 0.000000 2.660326 3.144003 5.267817 4.245420 6.678261 2.799040 7.810006 9.193509 2.191794 10.372061 1.108644 11.732623 2.137713 4.907704 4.062365 6.356823 7.399215 5.445045 5.146723 4.443693 4.781755 6.804369 7.033257 2.569878 3.116606 7.931363 7.727453 2.554866 3.101492 9.457531 9.286234 10.306750 10.460785 0.000000 2.576329 3.209248 5.300345 4.269181 6.708489 2.827646 7.845068 9.227050 2.198499 10.409069 1.107195 11.768110 2.142667 4.813120 4.013105 6.284804 7.300925 5.185871 5.476871 4.800080 4.460878 7.057103 6.834390 3.152207 2.603887 7.768799 7.963874 3.103815 2.548155 9.322040 9.484248 10.495717 10.349000 1.763658 0.000000 14.146379 13.031405 6.723253 7.860442 5.317017 9.239371 4.283511 2.842382 10.415307 2.197959 11.763978 1.106525 12.957629 16.573882 15.413015 17.937159 19.134771 7.073368 6.843933 7.780136 7.986211 5.199492 5.497233 9.323023 9.497304 4.814097 4.473029 10.362456 10.517853 3.163007 2.615689 2.548817 3.108271 11.841949 12.007546 0.000000 14.142720 13.061549 6.725149 7.863215 5.318949 9.243062 4.284126 2.843850 10.419926 2.197979 11.769402 1.106529 12.969627 16.561791 15.416079 17.930679 19.115464 6.847060 7.073306 7.983910 7.787934 5.498241 5.203312 9.495322 9.332537 4.472448 4.814282 10.518113 10.371285 2.616711 3.166366 3.108397 2.547473 11.978109 11.879770 1.785570 0.000000 14.902372 13.991456 7.362525 8.672806 6.100342 9.943078 4.781903 3.540636 11.243531 2.205263 12.503593 1.105703 13.793604 17.309060 16.237818 18.727608 19.848431 7.466308 7.463742 8.789305 8.794439 6.266499 6.268914 10.014150 10.020191 4.939862 4.938458 11.340788 11.345297 3.819959 3.819528 2.530591 2.531506 12.569225 12.606874 1.787479 1.787475 0.000000 2.646339 4.640021 9.903213 8.781831 11.304229 7.353696 12.466477 13.849447 6.315219 15.036414 4.855605 16.400828 3.973784 1.107125 2.162818 2.186545 2.807021 9.947279 9.826786 8.937764 9.065880 11.424162 11.528571 7.255679 7.411133 12.502186 12.404298 6.525396 6.697361 14.036322 13.948197 14.981592 15.063147 4.694562 4.902614 16.521156 16.596654 17.239044 0.000000 2.648222 4.640456 9.890938 8.753124 11.275278 7.348736 12.450803 13.820790 6.289305 15.019035 4.867466 16.372441 3.977509 1.107092 2.162560 2.186675 2.805508 9.789326 9.986245 9.069002 8.847655 11.520931 11.351338 7.482008 7.209950 12.370817 12.525025 6.716133 6.413711 13.886096 14.022610 15.077358 14.950102 5.051006 4.612077 16.580351 16.465088 17.218116 1.778349 0.000000 2.122853 2.697298 9.067234 7.693900 10.259898 6.544674 11.617222 12.833689 5.151072 14.179922 4.118193 15.404067 2.715547 2.200689 1.106118 2.838093 4.272039 9.157447 9.315873 7.821147 7.628756 10.354781 10.213111 6.889490 6.668308 11.688206 11.810937 5.333235 5.046021 12.799522 12.910369 14.335447 14.235525 4.641820 4.268314 15.507455 15.416018 16.343765 3.102794 2.537399 0.000000 2.123248 2.697268 9.083863 7.729587 10.294799 6.553455 11.637264 12.867665 5.185597 14.201568 4.107257 15.437370 2.712422 2.200705 1.106206 2.835764 4.271652 9.330546 9.146940 7.670095 7.884963 10.248946 10.413687 6.644781 6.890125 11.831362 11.685274 5.091576 5.406466 12.966156 12.831703 14.237273 14.358236 4.252061 4.586053 15.446513 15.560178 16.369023 2.539530 3.102722 1.790039 0.000000 4.140024 5.223866 11.556284 10.234699 12.808557 8.996039 14.125703 15.386458 7.673787 16.699982 6.474406 17.959498 5.156678 2.183762 2.776015 1.108995 2.180782 11.592271 11.731058 10.370364 10.209817 12.916158 12.790876 9.224214 9.041376 14.155633 14.267563 7.847459 7.633235 15.374986 15.476834 16.816586 16.722663 6.779653 6.492348 18.076022 17.989510 18.878830 3.100073 2.541212 2.612646 3.159351 0.000000 4.139890 5.225976 11.567980 10.260710 12.835450 9.001275 14.140712 15.413572 7.696578 16.716806 6.466667 17.986727 5.155512 2.183761 2.778068 1.108954 2.180448 11.726707 11.596871 10.257731 10.400851 12.831708 12.949748 9.042869 9.203221 14.271411 14.162944 7.687041 7.874471 15.512107 15.411139 16.732018 16.824689 6.519700 6.702242 18.023362 18.111297 18.899153 2.539446 3.100150 3.166128 2.612207 1.775483 0.000000 5.152499 6.963625 12.494937 11.363593 13.889049 9.951926 15.052476 16.433292 8.879824 17.617853 7.454727 18.982457 6.477863 2.833227 4.249933 2.197915 1.106129 12.380302 12.551533 11.645717 11.456903 14.119434 13.968109 10.028280 9.806311 14.958043 15.097816 9.231937 8.992122 16.503382 16.629145 17.653361 17.534543 7.541569 7.216968 19.189295 19.080426 19.818488 3.168993 2.618148 4.488437 4.831963 2.546606 3.107030 0.000000 5.948303 7.421344 13.479124 12.253222 14.822111 10.900328 16.059842 17.395971 9.698866 18.641506 8.343371 19.966226 7.172079 3.532744 4.742175 2.201496 1.105163 13.487115 13.514851 12.392313 12.358277 14.935909 14.911450 10.949461 10.909042 16.067123 16.088264 9.867882 9.823749 17.475407 17.493712 18.662566 18.645017 8.397053 8.311394 20.089413 20.074208 20.841069 3.822711 3.821644 4.963677 4.962393 2.525938 2.525689 1.787077 0.000000 5.152353 6.964980 12.505756 11.387055 13.913896 9.956629 15.066581 16.458732 8.899524 17.633830 7.447915 19.008276 6.476800 2.833319 4.251154 2.197885 1.106178 12.506984 12.425437 11.544791 11.628321 14.041631 14.114459 9.860725 9.956591 15.068267 14.998367 9.094993 9.198826 16.631830 16.567532 17.572302 17.632406 7.307376 7.407467 19.139286 19.195851 19.837887 2.619857 3.166661 4.833359 4.491049 3.107275 2.545959 1.785903 1.787044 0.000000 3.2268662 0.0626564 0.0618058 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= 203 203 205 205 205 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 9097 LenP2D= 28130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.28D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 203 203 203 204 205 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.510223501743 -738.701804943651 -0.191581441908 -738.890956349237 -0.189151405587 -737.546059710594 1.344896638644 -738.892307408053 -1.346247697459 -739.045777855862 -0.153470447809 -739.046764722163 -0.000986866301 -739.047197269686 -0.000432547523 -739.047224143349 -0.000026873663 -739.047533265049 -0.000309121700 -739.047532853519 0.000000411530 -739.047533464691 -0.000000611172 -739.047533493738 -0.000000029047 -739.047533506018 -0.000000012280 -739.047533506941 -0.000000000924 -739.047533506953 -0.000000000012 -739.047533507 16 7.361354958228e+02 -3.944514176786e+03 1.356863715573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206539. IVT= 180564 IEndB= 180564 NGot= 4160749568 MDV= 3807706110 LenX= 3807706110 LenY= 3807652769 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.84360983e-01 6.41824100e-01 1.09390054e-02 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 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 1 1 1 1 1 1 1 1 0.003412449 0.019441337 0.000690873 -0.010782409 -0.043391862 -0.001809923 0.000231573 -0.006936173 0.001317769 -0.003899167 0.004297991 -0.000202049 0.006534129 0.001729014 -0.000529573 -0.001201083 -0.001942166 -0.000582210 -0.000308769 0.003459505 -0.000544667 -0.007491836 0.001192638 0.000608336 0.003877774 -0.000392511 -0.001202812 -0.002617958 -0.003372924 0.000330939 0.004400666 -0.003534860 0.001228175 0.005868928 0.002166447 -0.000588061 0.029960354 0.029735035 0.001982509 0.006512472 0.000614303 0.000442738 -0.027821444 -0.005477195 -0.000991643 0.001485226 0.001456352 0.000235184 -0.005665726 -0.000336587 -0.000366508 -0.000298236 0.005290240 -0.006326257 0.000314358 0.006012076 0.005731486 0.001108772 -0.005335484 0.006050152 -0.000074102 -0.005658287 -0.005659878 -0.000660786 -0.005510142 0.006371204 -0.000933424 -0.006107016 -0.005796924 0.000399079 0.006084027 0.006154659 -0.000065003 0.005958806 -0.006275997 -0.000251863 0.005820512 -0.006513288 0.000150750 0.006154329 0.005970124 -0.000573666 -0.004693996 0.004397363 -0.000573629 -0.004690194 -0.003877958 0.001125542 -0.005956660 -0.005932968 0.001105544 -0.005678283 0.006400867 -0.001784623 0.006107201 0.005204275 -0.000768672 0.005500595 -0.006065568 -0.001720003 0.008217235 0.002611267 -0.000812376 0.008052279 -0.003041333 0.000559568 -0.004456598 0.005733438 0.001349517 -0.005362965 -0.004929559 0.007840920 0.002214007 0.000128761 -0.000014724 0.002979942 0.006330641 0.000211614 0.003434182 -0.006124775 -0.000018655 -0.006885825 -0.003952405 -0.000265538 -0.007034715 0.003472840 0.000040198 -0.005563511 -0.005830789 0.000331924 -0.006229759 0.005247856 -0.000398221 0.005242028 -0.004941404 -0.007535701 -0.001184805 -0.000082633 -0.000283742 0.004572437 0.005527725 0.043391862 0.007190397 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -739.058294011572 -739.058376446719 -0.000082435146 -739.058746387010 -0.000369940291 -739.058745313428 0.000001073583 -739.058746656671 -0.000001343243 -739.058746660349 -0.000000003678 -739.058746661978 -0.000000001629 -739.058746662319 -0.000000000341 -739.058746662376 -0.000000000057 -739.058746662374 0.000000000002 -739.058746662 10 7.350632326434e+02 -3.912986240720e+03 1.341826734354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206539. IVT= 180564 IEndB= 180564 NGot= 4160749568 MDV= 3807706110 LenX= 3807706110 LenY= 3807652769 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.000006075 -0.000001312 0.000009768 -0.000006843 -0.000002084 -0.000002552 -0.000009657 -0.000004793 0.000018975 -0.000013747 0.000002248 0.000007481 -0.000006652 0.000000977 0.000004473 0.000007119 -0.000000131 -0.000008321 0.000005915 -0.000001593 0.000000651 -0.000002863 0.000006492 0.000001946 -0.000007474 -0.000002797 -0.000010218 -0.000007584 -0.000006017 -0.000016965 0.000007132 -0.000008400 -0.000013883 0.000003366 -0.000001151 -0.000010493 0.000005212 -0.000002530 0.000005928 0.000003058 0.000002055 -0.000009606 -0.000010973 0.000000688 -0.000001543 -0.000000833 0.000001128 0.000006096 -0.000012074 212.15929999999992 AuxInfo=1/0/N:12,17,10,16,8,14,7,5,3,4,6,9,11,15,13,2,1/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s8;s9;s10;s1s2s11;;s1s14;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000025404 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,10,16,8,14,7,5,3,4,6,9,11,15,13,2,1/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s8;s9;s10;s1s2s11;;s1s14;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15051.inp" -scrdir="/scratch/" chk=000025404-Freq.chk nprocshared=8 mem=31GB #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 000025404 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 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 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 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 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 (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| 0.000227 0.000038 0.116144 0.024902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541022e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.0375272285 230 528 230 68 68 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 47 47 47 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 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,16,8,14,7,5,3,4,6,9,11,15,13,2,1/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s8;s9;s10;s1s2s11;;s1s14;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330340 0.000000 7.541316 6.829863 0.000000 6.310600 5.360515 1.545209 0.000000 8.875113 7.896653 1.545386 2.582082 0.000000 4.960082 4.438357 2.581420 1.545255 3.964745 0.000000 10.123694 9.324235 2.582431 3.965348 1.545457 5.163847 0.000000 11.448572 10.456461 3.966106 5.165271 2.583190 6.511337 1.545445 0.000000 3.778087 2.909176 3.960049 2.575592 5.157664 1.544288 6.505441 7.740847 0.000000 12.706596 11.857197 5.165353 6.512186 3.966661 7.746763 2.582925 1.545962 9.072501 0.000000 2.399856 2.481919 5.142336 3.945684 6.490353 2.560923 7.724755 9.057231 1.540728 10.307662 0.000000 14.019555 13.018562 6.507249 7.742036 5.159956 9.072769 3.961575 2.576769 10.317603 1.544190 11.625346 0.000000 1.399998 1.252714 6.473177 5.131291 7.713202 3.925824 9.040908 10.296284 2.556146 11.615791 1.520568 12.872995 0.000000 2.432439 4.246962 9.947261 8.741481 11.301750 7.369560 12.527558 13.871153 6.207220 15.109045 4.815853 16.438925 3.734449 0.000000 1.494886 2.752108 8.897104 7.584336 10.165798 6.325691 11.474069 12.748603 5.010284 14.053641 3.789378 15.325185 2.456935 1.528588 0.000000 3.831214 5.223942 11.369501 10.101420 12.678541 8.788610 13.951658 15.258421 7.534889 16.534437 6.228928 17.833067 4.992368 1.547504 2.546883 0.000000 5.000421 6.666302 12.491254 11.306993 13.862298 9.919597 15.067324 16.427019 8.775299 17.645675 7.374455 18.990899 6.286962 2.568415 3.925263 1.543695 0.000000 7.615049 7.139326 1.110337 2.180493 2.179879 2.812218 2.810708 4.253767 4.251509 5.283428 5.263076 6.687243 6.658557 9.968102 9.015021 11.425431 12.474166 0.000000 7.627850 7.091180 1.110362 2.180339 2.179729 2.808742 2.810224 4.252423 4.247962 5.281489 5.257756 6.685301 6.641905 9.993607 9.015835 11.441110 12.508753 1.776068 0.000000 6.506065 5.293767 2.180150 1.109987 2.809628 2.179371 4.252371 5.281816 2.801375 6.690009 4.234052 7.819071 5.245179 8.923583 7.683392 10.217539 11.485489 3.095939 2.537100 0.000000 6.487209 5.355714 2.180308 1.110026 2.812717 2.180054 4.254812 5.286116 2.803579 6.694179 4.236670 7.824010 5.262889 8.891113 7.678984 10.196355 11.443864 2.535098 3.095966 1.775348 0.000000 9.013865 7.850708 2.179924 2.810255 1.110222 4.251126 2.180137 2.811329 5.273180 4.253861 6.668362 5.276784 7.788351 11.441811 10.238727 12.769950 14.006832 3.095346 2.535069 2.580646 3.136159 0.000000 9.003648 7.894766 2.180234 2.810847 1.110237 4.253974 2.180331 2.812668 5.276599 4.255664 6.673151 5.278563 7.803142 11.420170 10.238614 12.756527 13.976593 2.535588 3.095473 3.131981 2.584631 1.775645 0.000000 5.095881 4.834177 2.807408 2.178612 4.248688 1.110573 5.277825 6.685548 2.182522 7.820749 2.791014 9.197112 4.202772 7.437165 6.496348 8.885928 9.946768 3.134010 2.576936 2.533539 3.094623 4.439454 4.784809 0.000000 5.069789 4.900412 2.808525 2.179010 4.251959 1.110478 5.281154 6.690383 2.183727 7.825798 2.792858 9.202834 4.223000 7.396222 6.489264 8.859683 9.896756 2.581987 3.129926 3.094375 2.534629 4.785162 4.446766 1.776747 0.000000 10.179324 9.553655 2.811794 4.253851 2.180338 5.283669 1.110367 2.179936 6.687382 2.811482 7.806267 4.250363 9.175078 12.544706 11.566274 13.997827 15.053761 2.582935 3.134545 4.787367 4.447322 3.095794 2.535607 5.459398 5.164917 0.000000 10.186867 9.516187 2.810293 4.252476 2.180244 5.279948 1.110393 2.179955 6.683464 2.810336 7.800696 4.249988 9.161171 12.562853 11.564971 14.008572 15.080234 3.132857 2.580752 4.445513 4.788329 2.536192 3.095879 5.157683 5.457443 1.775929 0.000000 4.091408 2.780071 4.255596 2.812672 5.282858 2.185084 6.691563 7.826455 1.106665 9.208171 2.173948 10.382756 2.773493 6.455523 5.153473 7.683906 8.998152 4.791756 4.449517 2.582332 3.133337 5.162973 5.461125 2.543850 3.101007 7.045203 6.815614 0.000000 4.059236 2.892833 4.255358 2.811664 5.284455 2.183918 6.693305 7.829660 1.107211 9.211621 2.175953 10.386955 2.803780 6.408962 5.144852 7.654121 8.943627 4.451333 4.788526 3.130542 2.583377 5.460520 5.167982 3.099567 2.543937 6.819935 7.043224 1.767491 0.000000 11.551658 10.458166 4.256350 5.286180 2.813856 6.694294 2.181156 1.110329 7.823638 2.179958 9.192183 2.802638 10.366972 13.971007 12.809941 15.326516 16.526814 4.448964 4.789085 5.462850 5.171243 3.136253 2.586614 7.041217 6.818716 2.535995 3.096294 7.950863 7.754587 0.000000 11.557174 10.422519 4.254508 5.283836 2.812610 6.690333 2.180997 1.110320 7.819036 2.179799 9.186357 2.803205 10.353417 13.986198 12.807533 15.335147 16.549850 4.788635 4.445823 5.164456 5.465871 2.583809 3.136367 6.809113 7.042034 3.096157 2.536672 7.746779 7.950295 1.775763 0.000000 12.753551 12.004980 5.279815 6.687422 4.251067 7.821317 2.808900 2.178217 9.197446 1.109332 10.361299 2.182265 11.706072 15.134922 14.124400 16.578989 17.653338 5.458934 5.160059 6.810711 7.041860 4.443299 4.786551 7.736981 7.942807 3.132849 2.579309 9.294994 9.465359 3.093589 2.533073 0.000000 12.748179 12.035779 5.280888 6.689049 4.251749 7.824311 2.808568 2.178355 9.201096 1.109297 10.366079 2.182083 11.717771 15.120486 14.126273 16.570655 17.631319 5.163151 5.457842 7.039434 6.815760 4.785544 4.446057 7.941386 7.745122 2.580222 3.130305 9.465489 9.301528 2.534037 3.093558 1.774615 0.000000 2.660326 3.144004 5.267817 4.245420 6.678261 2.799040 7.810005 9.193509 2.191795 10.372062 1.108644 11.732623 2.137714 4.907704 4.062366 6.356824 7.399215 5.445045 5.146723 4.443693 4.781755 6.804369 7.033256 2.569878 3.116605 7.931363 7.727453 2.554866 3.101492 9.457530 9.286234 10.306749 10.460784 0.000000 2.576330 3.209248 5.300346 4.269181 6.708488 2.827645 7.845067 9.227049 2.198500 10.409069 1.107196 11.768110 2.142668 4.813120 4.013106 6.284805 7.300925 5.185870 5.476871 4.800079 4.460878 7.057103 6.834389 3.152207 2.603887 7.768798 7.963874 3.103815 2.548155 9.322039 9.484248 10.495716 10.348999 1.763658 0.000000 14.146379 13.031405 6.723252 7.860442 5.317018 9.239371 4.283511 2.842382 10.415306 2.197959 11.763978 1.106524 12.957630 16.573882 15.413016 17.937160 19.134771 7.073369 6.843933 7.780137 7.986211 5.199492 5.497233 9.323023 9.497304 4.814097 4.473029 10.362457 10.517853 3.163008 2.615689 2.548817 3.108271 11.841949 12.007546 0.000000 14.142720 13.061550 6.725149 7.863215 5.318950 9.243062 4.284126 2.843850 10.419925 2.197978 11.769401 1.106530 12.969628 16.561791 15.416079 17.930680 19.115464 6.847060 7.073306 7.983910 7.787934 5.498241 5.203312 9.495322 9.332537 4.472448 4.814282 10.518114 10.371285 2.616712 3.166366 3.108397 2.547473 11.978109 11.879769 1.785570 0.000000 14.902373 13.991456 7.362525 8.672806 6.100343 9.943079 4.781903 3.540636 11.243530 2.205263 12.503593 1.105703 13.793605 17.309061 16.237819 18.727609 19.848432 7.466309 7.463743 8.789306 8.794439 6.266499 6.268914 10.014150 10.020192 4.939862 4.938458 11.340788 11.345297 3.819959 3.819528 2.530591 2.531507 12.569225 12.606874 1.787478 1.787475 0.000000 2.646338 4.640020 9.903213 8.781830 11.304228 7.353695 12.466476 13.849446 6.315219 15.036414 4.855605 16.400828 3.973783 1.107124 2.162818 2.186545 2.807021 9.947278 9.826786 8.937763 9.065879 11.424162 11.528570 7.255679 7.411132 12.502185 12.404298 6.525396 6.697361 14.036321 13.948197 14.981592 15.063146 4.694562 4.902613 16.521155 16.596653 17.239044 0.000000 2.648221 4.640456 9.890938 8.753124 11.275278 7.348735 12.450802 13.820790 6.289305 15.019036 4.867466 16.372441 3.977508 1.107092 2.162560 2.186676 2.805508 9.789326 9.986245 9.069001 8.847655 11.520931 11.351337 7.482007 7.209949 12.370817 12.525025 6.716133 6.413711 13.886096 14.022610 15.077357 14.950102 5.051006 4.612077 16.580351 16.465088 17.218116 1.778348 0.000000 2.122853 2.697298 9.067234 7.693900 10.259898 6.544673 11.617222 12.833689 5.151072 14.179923 4.118193 15.404067 2.715547 2.200688 1.106118 2.838093 4.272039 9.157447 9.315873 7.821147 7.628755 10.354781 10.213111 6.889490 6.668307 11.688205 11.810937 5.333234 5.046021 12.799522 12.910369 14.335447 14.235525 4.641820 4.268314 15.507455 15.416018 16.343765 3.102793 2.537399 0.000000 2.123248 2.697268 9.083864 7.729587 10.294799 6.553455 11.637263 12.867665 5.185598 14.201569 4.107257 15.437370 2.712422 2.200704 1.106207 2.835764 4.271652 9.330545 9.146940 7.670094 7.884963 10.248946 10.413687 6.644781 6.890125 11.831362 11.685275 5.091576 5.406465 12.966156 12.831703 14.237273 14.358235 4.252061 4.586053 15.446513 15.560178 16.369023 2.539529 3.102722 1.790039 0.000000 4.140023 5.223866 11.556285 10.234699 12.808556 8.996039 14.125703 15.386458 7.673787 16.699982 6.474407 17.959498 5.156678 2.183762 2.776015 1.108996 2.180782 11.592271 11.731059 10.370363 10.209817 12.916158 12.790875 9.224214 9.041376 14.155633 14.267563 7.847459 7.633235 15.374985 15.476834 16.816585 16.722662 6.779654 6.492348 18.076022 17.989510 18.878830 3.100073 2.541212 2.612646 3.159351 0.000000 4.139890 5.225977 11.567981 10.260711 12.835450 9.001275 14.140712 15.413572 7.696578 16.716807 6.466667 17.986727 5.155512 2.183761 2.778068 1.108954 2.180447 11.726707 11.596872 10.257731 10.400851 12.831709 12.949748 9.042869 9.203221 14.271411 14.162944 7.687041 7.874471 15.512107 15.411140 16.732018 16.824689 6.519700 6.702242 18.023363 18.111297 18.899154 2.539446 3.100150 3.166128 2.612207 1.775484 0.000000 5.152498 6.963625 12.494937 11.363593 13.889048 9.951926 15.052476 16.433292 8.879824 17.617853 7.454728 18.982457 6.477862 2.833227 4.249932 2.197914 1.106128 12.380301 12.551533 11.645716 11.456903 14.119434 13.968109 10.028280 9.806310 14.958043 15.097816 9.231936 8.992122 16.503382 16.629145 17.653361 17.534543 7.541569 7.216968 19.189295 19.080425 19.818488 3.168993 2.618148 4.488437 4.831963 2.546605 3.107029 0.000000 5.948303 7.421344 13.479125 12.253222 14.822111 10.900328 16.059842 17.395971 9.698867 18.641507 8.343372 19.966226 7.172079 3.532745 4.742176 2.201496 1.105163 13.487115 13.514852 12.392313 12.358278 14.935910 14.911451 10.949461 10.909042 16.067123 16.088264 9.867882 9.823750 17.475407 17.493713 18.662567 18.645017 8.397054 8.311395 20.089414 20.074209 20.841069 3.822711 3.821645 4.963677 4.962393 2.525939 2.525690 1.787077 0.000000 5.152353 6.964980 12.505757 11.387054 13.913895 9.956628 15.066580 16.458732 8.899525 17.633830 7.447916 19.008276 6.476799 2.833319 4.251154 2.197884 1.106179 12.506983 12.425437 11.544790 11.628321 14.041630 14.114458 9.860725 9.956591 15.068267 14.998368 9.094993 9.198826 16.631830 16.567532 17.572302 17.632405 7.307377 7.407467 19.139286 19.195851 19.837888 2.619857 3.166660 4.833358 4.491049 3.107275 2.545959 1.785903 1.787045 0.000000 C15H30O2 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 0 212.15929999999992 AuxInfo=1/0/N:12,17,10,16,8,14,7,5,3,4,6,9,11,15,13,2,1/CRV:15.3,16.1/rA:47OO1CCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s6;s8;s9;s10;s1s2s11;;s1s14;s14;s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.2268665 0.0626564 0.0618058 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= 13203 NPrTT= 64708 LenC2= 9097 LenP2D= 28130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.28D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 203 204 205 205 205 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -738.550307654418 -738.727191368160 -0.176883713742 -738.861723834947 -0.134532466787 -737.752601011466 1.109122823481 -738.946106846774 -1.193505835308 -739.049571446047 -0.103464599274 -739.057730474779 -0.008159028732 -739.058592787983 -0.000862313204 -739.058650913975 -0.000058125991 -739.058657909083 -0.000006995108 -739.058657001275 0.000000907808 -739.058658168795 -0.000001167520 -739.058658204293 -0.000000035498 -739.058658213143 -0.000000008850 -739.058658215463 -0.000000002321 -739.058658215497 -0.000000000034 -739.058658215503 -0.000000000006 -739.058658216 17 7.350634432927e+02 -3.912986446536e+03 1.341826817800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206931. IVT= 180956 IEndB= 180956 NGot= 4160749568 MDV= 3807705718 LenX= 3807705718 LenY= 3807652377 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039736. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 1.56D+02 4.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 3.78D+01 1.48D+00. 141 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 1.22D-01 3.53D-02. 138 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 5.19D-05 6.43D-04. 53 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.98D-09 4.56D-06. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.07D-13 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 617 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.938 3.572 150.002 -0.361 0.371 132.840 264.604 5.813 270.459 -0.715 -0.365 231.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1700.100S 2017-04-29T10:10:07.000+02:00 -18.79736 -18.75419 -10.02118 -9.94878 -9.90847 -9.89889 -9.89725 -9.89005 -9.88790 -9.88557 -9.88435 -9.88421 -9.88332 -9.88235 -9.88200 -9.88160 -9.87621 -0.99884 -0.92192 -0.73459 -0.72706 -0.71837 -0.69871 -0.67419 -0.65809 -0.62911 -0.59363 -0.57123 -0.54141 -0.52472 -0.51577 -0.50842 -0.50503 -0.49110 -0.44205 -0.43530 -0.42893 -0.41924 -0.40417 -0.40047 -0.39043 -0.37972 -0.37565 -0.37453 -0.36763 -0.35414 -0.35217 -0.34573 -0.34128 -0.33320 -0.31660 -0.31523 -0.31146 -0.30609 -0.29870 -0.29564 -0.29218 -0.28984 -0.28896 -0.28556 -0.28049 -0.27674 -0.27344 -0.27035 -0.26801 -0.25266 -0.24972 -0.22044 -0.03883 0.05308 0.08094 0.08682 0.08782 0.08926 0.09231 0.09629 0.11001 0.11359 0.12772 0.12971 0.13375 0.13745 0.13971 0.14587 0.14923 0.15083 0.15718 0.15845 0.16253 0.16524 0.17311 0.17469 0.17766 0.18103 0.18171 0.18569 0.18623 0.19089 0.19687 0.19765 0.19893 0.20091 0.20269 0.20628 0.22164 0.22442 0.23418 0.23741 0.23813 0.23932 0.24233 0.24846 0.24918 0.25586 0.26337 0.26959 0.27765 0.27802 0.28208 0.28249 0.30052 0.30192 0.30758 0.30939 0.31121 0.31355 0.31839 0.32885 0.33093 0.33859 0.35040 0.35399 0.35611 0.37413 0.38122 0.38269 0.38605 0.40486 0.41009 0.41234 0.42529 0.43858 0.46117 0.46363 0.46510 0.47257 0.48601 0.49162 0.50005 0.50416 0.51026 0.51307 0.52455 0.52593 0.55404 0.55703 0.56333 0.60827 0.62807 0.68338 0.73694 0.75186 0.78259 0.81253 0.83914 0.84334 0.84922 0.86067 0.87964 0.91443 0.91861 0.92551 0.95302 0.95692 0.96711 0.97441 0.98358 0.98647 0.99138 1.00233 1.01733 1.01942 1.02419 1.02639 1.03481 1.07821 1.07954 1.08693 1.09334 1.09569 1.11737 1.12423 1.12500 1.13308 1.13765 1.15746 1.17312 1.17600 1.17629 1.17710 1.18298 1.19609 1.21903 1.23404 1.26167 1.30793 1.33414 1.40394 1.41230 1.47595 1.55900 1.65301 1.74885 22.41288 22.48246 22.50170 22.55016 22.57122 22.58195 22.60924 22.63189 22.63708 22.65720 22.66003 22.67512 22.68466 22.69380 22.69643 41.51398 41.54797 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 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 H H H H H H H H -0.265688 -0.239293 -0.382550 -0.385361 -0.381941 -0.368805 -0.372560 -0.353430 -0.378234 -0.356608 -0.522205 -0.696606 0.237523 -0.367948 -0.262834 -0.345390 -0.686956 0.192365 0.192209 0.196074 0.195807 0.192566 0.192593 0.189800 0.190866 0.189176 0.189064 0.218741 0.213169 0.187888 0.187894 0.194607 0.194610 0.242825 0.244636 0.209755 0.209743 0.214786 0.206619 0.206650 0.220695 0.220232 0.196643 0.196742 0.211858 0.218446 0.211824 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 -0.265688 -0.239293 0.002024 0.006520 0.003219 0.011861 0.005681 0.022353 0.053676 0.032609 -0.034744 -0.062322 0.237523 0.045321 0.178093 0.047995 -0.044827 0.00000 -3.02311447e-01 -6.74892757e-01 4.45570525e-04 2.36938411e+02 3.57166196e+00 1.50002245e+02 -3.61230337e-01 3.71322746e-01 1.32839714e+02 -27.7969 -16.2927 -0.0017 0.0015 0.0019 1.6042 5.5008 17.4580 18.9907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1363 14.6490 18.2203 26.2375 28.1110 49.2019 53.7503 62.2802 80.8088 99.0626 100.9258 103.6234 118.7918 138.9790 143.3277 148.1427 162.0024 180.9633 224.8996 227.2757 238.0823 259.4124 280.8632 348.9741 378.8376 410.3312 459.6465 468.7606 517.2095 548.6050 677.4950 719.9743 721.4831 728.0235 737.1875 748.7547 787.8475 794.6418 840.4368 855.4539 887.0142 901.2116 910.4772 927.0514 930.0967 963.8816 987.1244 1000.3413 1018.7244 1029.2799 1040.6360 1057.1433 1064.5642 1080.2336 1080.7179 1082.4581 1086.4095 1109.5509 1118.5648 1124.3007 1131.4954 1147.2590 1182.6987 1207.0978 1207.7861 1211.2512 1237.8523 1241.0579 1265.4617 1269.2214 1270.2348 1272.9075 1277.7406 1284.9516 1285.6271 1287.5158 1295.8896 1297.2031 1302.1619 1328.3978 1342.6466 1348.0177 1352.6931 1355.8373 1361.9303 1374.0816 1386.7392 1391.8742 1439.0602 1459.7679 1460.1955 1463.4562 1464.3435 1467.4060 1469.2476 1471.2016 1475.0305 1476.2989 1478.9544 1480.5758 1480.8873 1485.8358 1488.6417 1489.4378 1639.9473 2948.5007 2948.9943 2950.6737 2951.9205 2957.0435 2963.1365 2967.8568 2968.3293 2971.0804 2975.7363 2982.0242 2983.6747 2986.0672 2989.6107 2992.2115 2993.9505 2999.7752 3002.2137 3011.5736 3015.6894 3026.9630 3031.9030 3040.6233 3042.3449 3060.9781 3067.6524 3068.7174 3069.9405 3075.9759 3076.9617 1.9693 3.1069 3.6175 4.5534 2.4017 1.8885 3.2783 2.8757 1.9825 2.5297 3.0484 2.0231 2.0561 4.5333 1.9841 2.0566 3.7731 2.7176 3.5894 1.1360 1.1350 4.6111 3.8326 3.6347 3.5068 3.0510 3.1674 3.4537 3.4370 2.6875 5.8135 1.0588 1.0764 1.1079 1.0704 1.1641 1.2296 1.1401 1.2769 5.8599 1.9003 1.2710 1.9052 7.2787 1.1639 1.2194 4.8897 4.0618 1.1123 3.7632 3.3713 2.8042 3.1265 2.1469 2.2213 2.2007 2.4959 1.4980 2.5274 2.6086 3.3160 1.4907 1.8423 1.3113 1.5234 1.3451 1.3548 1.3401 1.2435 1.1958 1.2593 1.3393 1.0284 1.1016 1.0822 1.0955 1.0982 1.1178 1.3805 1.4345 1.4270 1.5457 1.7048 1.6363 1.6576 1.6281 1.2168 1.2193 1.0859 1.0736 1.0723 1.0635 1.0759 1.0771 1.0809 1.0694 1.0796 1.0448 1.0422 1.0664 1.0839 1.0918 1.0948 1.0885 9.8162 1.0587 1.0584 1.0589 1.0592 1.0593 1.0588 1.0585 1.0585 1.0365 1.0366 1.0962 1.0619 1.0974 1.0598 1.0983 1.0612 1.0567 1.1022 1.1003 1.1038 1.1016 1.1020 1.1045 1.1036 1.1031 1.1007 1.1043 1.0993 1.0994 1.1045 0.0004 0.0004 0.0007 0.0018 0.0011 0.0027 0.0056 0.0066 0.0076 0.0146 0.0183 0.0128 0.0171 0.0516 0.0240 0.0266 0.0583 0.0524 0.1070 0.0346 0.0379 0.1828 0.1781 0.2608 0.2965 0.3027 0.3943 0.4471 0.5417 0.4766 1.5722 0.3234 0.3301 0.3460 0.3427 0.3845 0.4497 0.4242 0.5314 2.5266 0.8809 0.6082 0.9305 3.6856 0.5932 0.6675 2.8072 2.3948 0.6801 2.3489 2.1510 1.8464 2.0877 1.4761 1.5285 1.5192 1.7356 1.0865 1.8631 1.9428 2.5013 1.1560 1.5183 1.1258 1.3093 1.1627 1.2231 1.2161 1.1733 1.1349 1.1972 1.2786 0.9892 1.0717 1.0539 1.0699 1.0866 1.1082 1.3792 1.4914 1.5156 1.6549 1.8378 1.7722 1.8116 1.8111 1.3787 1.3917 1.3249 1.3480 1.3471 1.3420 1.3593 1.3665 1.3748 1.3638 1.3839 1.3416 1.3431 1.3773 1.4006 1.4201 1.4295 1.4228 15.5544 5.4229 5.4232 5.4319 5.4377 5.4572 5.4771 5.4930 5.4951 5.3909 5.4082 5.7434 5.5696 5.7653 5.5808 5.7938 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