Gaussian 09 GINC-KIMIK2021 CBGUSER 000249552 EM64L-G09RevD.01 3-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 244.11349999999987 0 1 AuxInfo=1/0/N:17,18,15,16,12,10,8,14,13,11,9,5,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,13.1,14.1/rA:38OOOOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s8;s4;s5s8;s1s6s9;s2s7s11;s9;s9;s11;s11;s8;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20961.inp" -scrdir="/scratch/" chk=000249552.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 000249552 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 13 10 14 9 36 11 37 12 38 13 14 10 12 19 13 15 16 20 21 14 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4665 1.3714 1.4561 1.3701 1.4288 0.9856 1.4386 0.9789 1.4276 0.982 1.2078 1.206 1.5317 1.5366 1.1153 1.5557 1.5189 1.5226 1.1076 1.1057 1.5516 1.5221 1.5217 1.108 1.1091 1.0983 1.0979 1.0995 1.097 1.0971 1.1046 1.0998 1.0948 1.1001 1.0958 1.0973 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 9 11 12 1 1 1 10 10 12 3 3 3 13 13 15 2 2 2 8 8 20 4 4 4 14 14 17 5 5 5 8 8 22 1 1 6 2 2 7 9 9 9 24 24 25 9 9 9 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 36 37 38 10 12 19 12 19 19 13 15 16 15 16 16 8 20 21 20 21 21 14 17 18 17 18 18 8 22 23 22 23 23 6 9 9 7 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.3664 118.3722 111.5281 110.8299 110.0561 109.3009 102.9525 107.8166 112.8299 111.1831 112.2908 106.4338 104.6185 111.3659 112.5388 106.8244 114.8156 108.7077 110.3882 102.3093 112.2917 112.3426 110.3396 101.4744 109.8808 110.7202 110.0792 110.2914 113.7152 110.0357 103.7718 110.8726 111.5045 111.398 109.01 122.3196 110.6561 126.981 123.4458 108.2096 128.3188 111.3774 111.0121 110.9446 108.509 108.2258 106.5982 112.5166 110.9994 111.8313 107.0857 106.5787 107.5327 111.67 112.2551 111.0122 107.4865 106.5669 107.5694 112.0591 112.0555 110.6431 107.1426 107.2206 107.463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 14 14 14 10 10 36 36 36 37 37 37 38 38 38 1 1 1 12 12 12 19 19 19 1 1 1 10 10 10 19 19 19 3 3 15 15 16 16 3 3 3 13 13 13 16 16 16 3 3 3 13 13 13 15 15 15 4 4 17 17 18 18 4 4 4 14 14 14 18 18 18 4 4 4 14 14 14 17 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 13 13 10 10 10 14 14 9 9 9 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 10 12 19 6 9 8 20 21 7 11 13 15 16 14 17 18 8 22 23 2 20 21 2 20 21 2 20 21 5 22 23 5 22 23 5 22 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 7 2 7 2 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 73.557 -166.2852 -47.421 4.6657 -173.0949 -92.3343 31.2459 148.6741 -14.2924 167.419 -56.1832 -175.5197 59.8842 178.9032 -64.6142 61.8303 -67.3851 173.2007 56.3035 84.2821 -38.1532 -163.2278 -29.6159 -152.0512 82.8742 -156.8099 80.7549 -44.3197 84.7042 -160.7116 -38.6781 -157.5979 -43.0136 79.0199 -30.9922 83.5921 -154.3744 -147.0315 35.3376 -32.9961 149.373 93.8895 -83.7414 169.2625 -69.7035 48.6347 54.1248 175.1588 -66.503 -68.3652 52.6688 171.007 -55.2786 64.7082 -175.2001 60.549 -179.4642 -59.3726 -173.9295 -53.9427 66.149 -55.1619 126.6582 -171.4993 10.3209 62.2226 -115.9572 -162.163 77.0429 -43.3929 -51.2217 -172.0157 67.5484 73.1021 -47.692 -168.1278 -67.1914 172.3231 52.4135 -178.6988 60.8156 -59.094 57.0919 -63.3937 176.6967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10026 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.65D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00152 0.00257 0.00295 0.00350 0.00397 0.00461 0.00484 0.00551 0.00755 0.00959 0.01081 0.01363 0.02534 0.03760 0.03948 0.04384 0.04566 0.04658 0.04931 0.05041 0.05243 0.05578 0.05626 0.05650 0.05697 0.05701 0.05775 0.05805 0.05884 0.05970 0.06106 0.06215 0.06452 0.07478 0.08031 0.08248 0.09106 0.11411 0.11717 0.13739 0.13755 0.14958 0.15345 0.15709 0.15846 0.15958 0.15972 0.15994 0.16006 0.16020 0.16031 0.16074 0.16146 0.16247 0.16446 0.16509 0.17209 0.17349 0.17673 0.18588 0.19460 0.22258 0.22910 0.23578 0.24714 0.25060 0.25411 0.25638 0.26632 0.27513 0.28032 0.29388 0.29866 0.29985 0.30123 0.30465 0.31747 0.32089 0.32680 0.32826 0.33013 0.33061 0.33316 0.33507 0.33677 0.33715 0.33766 0.33888 0.33906 0.33968 0.34034 0.34115 0.34238 0.34379 0.35600 0.37523 0.39108 0.40606 0.41324 0.43122 0.50213 0.50837 0.51226 0.51530 0.52154 0.89472 1.01943 RFO step: Lambda=-2.20944483D-08. 1 2 0.00097111 0.00000080 0.00000066 0.00000004 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 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 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 2.84488 2.61905 2.80906 2.63261 2.77657 1.88338 2.81713 1.87482 2.76591 1.87345 2.37501 2.36005 2.89508 2.90034 2.09161 2.91243 2.91997 2.92681 2.08350 2.08409 2.91999 2.90710 2.91959 2.08404 2.09162 2.08499 2.08471 2.08539 2.08391 2.08505 2.08580 2.08495 2.09082 2.08311 2.09019 2.08866 2.08101 2.04491 2.05083 1.88612 1.87982 1.88135 1.93764 1.81716 1.87619 1.99829 1.89730 1.93300 1.88007 1.87373 1.90784 1.93565 1.91408 1.95057 1.92248 1.92282 1.83235 1.94674 1.91224 1.92390 1.79511 1.92766 1.91941 1.91759 1.93583 1.96139 1.93818 1.84010 1.95724 1.91000 1.91315 1.90333 2.15571 1.96817 2.15929 2.16251 1.92458 2.19606 1.94022 1.88757 1.93487 1.90254 1.91295 1.88440 1.93809 1.88341 1.93985 1.89826 1.89228 1.91151 1.94059 1.91761 1.92893 1.88862 1.88299 1.90409 1.91575 1.94334 1.91952 1.88223 1.90308 1.89912 1.33112 -2.79339 -0.74192 -0.02074 3.12752 -1.73852 0.41634 2.48745 -0.14888 3.00150 -0.19156 -2.27712 1.88717 -2.99017 -0.94462 1.23008 -1.11234 3.10386 1.03479 1.26407 -0.87679 -3.01188 -0.78715 -2.92801 1.22009 -2.95883 1.18350 -0.95159 1.11489 3.13916 -1.05742 -3.04950 -1.02523 1.06137 -0.89690 1.12738 -3.06920 -3.06300 0.08528 -1.01725 2.13102 1.14544 -1.98947 -3.07557 -0.98755 1.07519 1.15799 -3.03717 -0.97444 -0.98370 1.10432 -3.11613 -1.11276 0.96616 3.06234 0.94477 3.02370 -1.16331 3.09872 -1.10554 0.99063 -1.09493 2.05566 3.13557 0.00298 0.95643 -2.17617 -3.04670 1.14617 -0.95599 -1.07835 3.11452 1.01237 1.08599 -1.00432 -3.10648 -1.16605 3.03424 0.92772 -3.13994 1.06035 -1.04617 0.98906 -1.09383 3.08283 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00008 0.00003 0.00000 -0.00005 0.00034 0.00030 0.00032 0.00025 0.00002 0.00018 0.00010 0.00015 -0.00020 -0.00005 0.00266 0.00285 0.00282 0.00213 0.00220 0.00225 -0.00096 -0.00099 -0.00090 0.00002 0.00007 0.00007 0.00007 0.00012 0.00012 -0.00001 0.00003 0.00003 0.00052 0.00054 0.00047 0.00038 0.00039 0.00033 0.00052 0.00053 0.00046 -0.00101 -0.00125 -0.00090 -0.00113 -0.00093 -0.00116 0.00068 0.00069 0.00071 0.00068 0.00070 0.00072 0.00060 0.00061 0.00063 0.00000 0.00007 0.00003 0.00003 0.00010 0.00007 -0.00015 -0.00008 -0.00011 0.00119 0.00135 0.00110 0.00126 0.00120 0.00135 -0.00068 -0.00057 -0.00062 -0.00055 -0.00044 -0.00049 -0.00074 -0.00063 -0.00067 -0.00089 -0.00099 -0.00087 -0.00092 -0.00102 -0.00091 -0.00082 -0.00092 -0.00080 2.84499 2.61898 2.80906 2.63253 2.77662 1.88339 2.81698 1.87481 2.76589 1.87344 2.37506 2.36007 2.89506 2.90027 2.09160 2.91244 2.92002 2.92672 2.08350 2.08408 2.92002 2.90710 2.91962 2.08403 2.09164 2.08501 2.08472 2.08541 2.08389 2.08506 2.08579 2.08494 2.09085 2.08311 2.09019 2.08866 2.08102 2.04491 2.05090 1.88608 1.87985 1.88140 1.93750 1.81719 1.87619 1.99830 1.89739 1.93301 1.88008 1.87394 1.90767 1.93539 1.91429 1.95056 1.92241 1.92284 1.83241 1.94669 1.91227 1.92390 1.79520 1.92770 1.91942 1.91759 1.93568 1.96140 1.93819 1.84009 1.95727 1.91001 1.91318 1.90325 2.15574 1.96818 2.15924 2.16253 1.92459 2.19603 1.94021 1.88754 1.93501 1.90257 1.91285 1.88437 1.93809 1.88343 1.93973 1.89831 1.89232 1.91153 1.94058 1.91760 1.92899 1.88854 1.88301 1.90410 1.91585 1.94334 1.91944 1.88226 1.90308 1.89907 1.33147 -2.79309 -0.74161 -0.02049 3.12753 -1.73833 0.41644 2.48760 -0.14908 3.00146 -0.18890 -2.27427 1.88999 -2.98804 -0.94242 1.23232 -1.11330 3.10288 1.03388 1.26409 -0.87673 -3.01182 -0.78708 -2.92789 1.22021 -2.95884 1.18353 -0.95156 1.11541 3.13970 -1.05695 -3.04912 -1.02484 1.06170 -0.89638 1.12791 -3.06874 -3.06401 0.08403 -1.01815 2.12989 1.14451 -1.99064 -3.07489 -0.98686 1.07590 1.15868 -3.03648 -0.97372 -0.98310 1.10493 -3.11550 -1.11277 0.96623 3.06237 0.94480 3.02380 -1.16324 3.09857 -1.10562 0.99052 -1.09373 2.05701 3.13667 0.00423 0.95763 -2.17481 -3.04738 1.14560 -0.95660 -1.07890 3.11408 1.01188 1.08526 -1.00495 -3.10715 -1.16693 3.03325 0.92685 -3.14086 1.05933 -1.04708 0.98825 -1.09475 3.08203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.003956 0.000971 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.977265e-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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 18 18 18 8 13 10 14 9 36 11 37 12 38 13 14 10 12 19 13 15 16 20 21 14 17 18 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.5054 1.3859 1.4865 1.3931 1.4693 0.9966 1.4908 0.9921 1.4637 0.9914 1.2568 1.2489 1.532 1.5348 1.1068 1.5412 1.5452 1.5488 1.1025 1.1029 1.5452 1.5384 1.545 1.1028 1.1068 1.1033 1.1032 1.1035 1.1028 1.1034 1.1038 1.1033 1.1064 1.1023 1.1061 1.1053 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 9 11 12 1 1 1 10 10 12 3 3 3 13 13 15 2 2 2 8 8 20 4 4 4 14 14 17 5 5 5 8 8 22 1 1 6 2 2 7 9 9 9 24 24 25 9 9 9 27 27 28 11 11 11 30 30 31 11 11 11 33 33 34 1 2 3 4 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 36 37 38 10 12 19 12 19 19 13 15 16 15 16 16 8 20 21 20 21 21 14 17 18 17 18 18 8 22 23 22 23 23 6 9 9 7 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.1646 117.5038 108.0666 107.7055 107.7932 111.0185 104.1155 107.498 114.4935 108.7074 110.7527 107.7201 107.3568 109.3112 110.9045 109.6685 111.7592 110.1501 110.1693 104.9861 111.5398 109.5633 110.2314 102.8524 110.4469 109.974 109.8699 110.9148 112.3796 111.0493 105.4298 112.1418 109.4348 109.6156 109.0528 123.5128 112.7681 123.7179 123.9027 110.2703 125.8249 111.1664 108.15 110.8598 109.0074 109.6037 107.9684 111.0445 107.9117 111.1451 108.7624 108.4197 109.5212 111.1875 109.8711 110.5194 108.2097 107.8875 109.0962 109.7642 111.3454 109.9804 107.844 109.0383 108.8115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 14 14 14 10 10 36 36 36 37 37 37 38 38 38 1 1 1 12 12 12 19 19 19 1 1 1 10 10 10 19 19 19 3 3 15 15 16 16 3 3 3 13 13 13 16 16 16 3 3 3 13 13 13 15 15 15 4 4 17 17 18 18 4 4 4 14 14 14 18 18 18 4 4 4 14 14 14 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 8 8 8 13 13 10 10 10 14 14 9 9 9 11 11 11 12 12 12 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 10 12 19 6 9 8 20 21 7 11 13 15 16 14 17 18 8 22 23 2 20 21 2 20 21 2 20 21 5 22 23 5 22 23 5 22 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 7 2 7 2 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 76.2678 -160.0495 -42.5091 -1.1883 179.1935 -99.6098 23.8545 142.5204 -8.5301 171.9734 -10.9758 -130.4692 108.1267 -171.3242 -54.1225 70.4783 -63.7324 177.8382 59.2888 72.4256 -50.2366 -172.5682 -45.1003 -167.7626 69.9058 -169.5282 67.8095 -54.5221 63.8784 179.8608 -60.5855 -174.7238 -58.7413 60.8123 -51.3884 64.5941 -175.8523 -175.4967 4.886 -58.2843 122.0985 65.6289 -113.9883 -176.2173 -56.5824 61.6036 66.348 -174.0171 -55.8311 -56.362 63.2728 -178.5412 -63.7565 55.3572 175.4591 54.1315 173.2452 -66.6529 177.5435 -63.3428 56.7591 -62.7346 117.7808 179.6551 0.1705 54.7995 -124.6851 -174.563 65.6706 -54.7739 -61.7847 178.4488 58.0043 62.2229 -57.5436 -177.9881 -66.8097 173.8493 53.1546 -179.9054 60.7536 -59.9412 56.6691 -62.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.11349999999987 AuxInfo=1/0/N:17,18,15,16,12,10,8,14,13,11,9,5,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,13.1,14.1/rA:38OOOOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s8;s4;s5s8;s1s6s9;s2s7s11;s9;s9;s11;s11;s8;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.099202 0.000000 3.528039 6.245406 0.000000 4.188364 2.592190 7.267210 0.000000 3.005066 4.108880 6.022151 4.468704 0.000000 2.260677 4.337635 2.805195 6.150901 4.629028 0.000000 3.215865 2.269960 5.244102 3.340731 5.467851 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6.014538 4.981746 1.538373 5.975719 5.857540 2.523900 6.877099 4.808579 0.000000 5.596374 2.875652 8.284669 2.486532 6.603462 6.944681 3.573134 5.283091 7.155114 4.317421 1.544980 5.264495 6.463654 2.545388 7.955118 6.371543 2.561915 0.000000 2.119777 3.417498 4.898777 5.419796 2.681104 2.527486 4.456634 1.106831 4.080972 2.158669 5.591890 2.187358 2.611804 4.320074 4.539488 4.936912 6.714595 6.275995 0.000000 2.705051 2.134343 4.874941 4.589934 4.658447 2.625412 2.381489 2.191562 4.175897 1.102539 4.079094 3.524623 2.857065 2.561021 5.303067 4.347872 4.992877 4.712391 2.567299 0.000000 3.451177 2.067310 6.373883 4.756072 4.192883 3.901892 3.694334 2.166759 5.526451 1.102853 4.449057 2.910802 4.083165 3.253227 6.349585 5.808862 5.731628 4.615238 2.450559 1.809102 0.000000 3.376053 3.153869 6.955893 4.572570 2.053638 4.889711 5.177668 2.167532 5.794582 2.820700 5.106396 1.102824 4.557668 4.407133 5.952874 6.246783 6.534025 5.393989 2.547811 3.867415 2.719011 0.000000 2.625320 2.560077 6.260794 3.017896 2.142093 4.737492 4.242147 2.172848 4.906238 2.841180 3.850892 1.106837 4.002215 3.404942 5.023460 5.025852 5.154801 4.492029 3.097456 3.781228 3.324072 1.799512 0.000000 2.716277 5.457429 3.402691 5.317159 3.904038 4.021195 5.229233 4.078298 2.199112 5.199675 6.049131 4.310990 2.856638 5.367153 1.103331 2.797678 6.456737 7.417677 4.451490 5.313569 6.148614 5.394580 4.288255 0.000000 3.978664 6.753822 2.619536 6.676594 5.562520 4.416359 5.987965 5.420322 2.160231 6.389908 7.200406 5.947015 3.481574 6.444170 1.103183 2.806775 7.313822 8.661062 5.630827 6.226962 7.378495 7.015605 5.982403 1.796441 0.000000 3.246404 6.301939 2.702248 6.789005 4.403263 3.511248 6.015757 4.430563 2.195393 5.627567 7.326493 4.977920 2.767479 6.352496 1.103540 3.522756 7.779941 8.638517 4.361700 5.564218 6.467789 5.949150 5.319278 1.803375 1.784919 0.000000 3.308687 4.507780 2.761910 4.830818 6.083871 3.386893 2.705630 4.479955 2.200338 4.454313 4.561315 5.505125 2.735699 3.647982 3.522550 1.102759 4.378442 5.976709 5.033570 3.890529 5.518929 6.427402 5.306741 3.806867 3.818133 4.369600 0.000000 4.014855 5.846249 2.646871 5.582664 6.443772 4.357910 4.328512 5.450922 2.160402 5.819979 5.692543 6.225676 3.468091 5.052126 2.804652 1.103363 5.383875 7.212350 5.959750 5.423485 6.911509 7.270754 5.985502 3.151703 2.598131 3.811731 1.793377 0.000000 2.765411 4.285081 3.427422 3.859701 5.071957 3.956037 3.208654 4.114078 2.202362 4.479973 4.149448 4.680956 2.839262 3.585338 2.801576 1.103756 4.158382 5.665041 4.854820 4.345946 5.577585 5.715376 4.287258 2.584586 3.158116 3.814518 1.789845 1.802660 0.000000 5.808846 4.077398 7.233575 3.451342 7.784158 6.677747 2.811101 6.112200 6.379383 5.191620 2.193343 6.596253 6.173142 2.796337 7.423374 5.174270 1.103306 2.847259 7.061252 5.018394 5.875061 7.094591 5.884523 7.137132 7.852343 8.302902 4.527167 5.738241 4.726295 0.000000 6.204888 4.577815 7.995778 2.786866 7.725253 7.580749 3.929305 6.561863 6.926339 5.908532 2.178954 6.655769 6.838713 3.488475 7.660073 5.672610 1.106416 2.791340 7.622655 6.020121 6.600249 7.173338 5.731945 7.146129 8.040492 8.594060 5.339742 6.147435 4.932301 1.790078 0.000000 4.919511 4.048227 6.248755 2.708155 6.895712 6.118712 2.752424 5.575805 5.246146 5.088041 2.184165 5.940700 5.333416 2.755006 6.068266 3.918167 1.102336 3.517095 6.574535 5.010866 5.984038 6.656262 5.153963 5.694238 6.398770 7.035282 3.574461 4.378945 3.280623 1.783128 1.799257 0.000000 6.451515 3.894008 9.112111 2.791824 7.294578 7.937047 4.489758 6.217950 7.938715 5.363403 2.183138 6.033826 7.366944 3.503662 8.644766 7.046661 2.784501 1.106082 7.244486 5.790233 5.661430 6.161972 5.153218 8.030041 9.286032 9.382867 6.711156 7.798569 6.256711 3.167247 2.556218 3.789634 0.000000 6.078213 3.239263 8.507749 3.453321 7.322408 7.095252 3.590436 5.712575 7.515424 4.519487 2.202658 5.922526 6.777624 2.817029 8.480110 6.719858 2.855671 1.105272 6.619873 4.721223 4.725221 5.999749 5.281215 8.059585 9.181070 9.150954 6.156723 7.560718 6.157624 2.697759 3.187333 3.866175 1.787252 0.000000 5.416040 2.550332 8.451707 2.683733 6.015369 6.842032 3.957256 4.845129 7.277013 3.927296 2.182286 4.649504 6.410372 2.788021 7.989107 6.704211 3.509837 1.101225 5.790884 4.533170 4.030892 4.597348 3.947674 7.408080 8.793001 8.560759 6.391896 7.627849 5.981874 3.859116 3.783840 4.344695 1.797434 1.794235 0.000000 3.694752 5.940494 0.996643 7.125452 6.121211 2.114508 4.816584 4.676910 2.015044 5.086739 6.988978 5.965669 2.317972 5.691319 3.146657 3.023685 7.191074 8.234989 4.537504 4.401395 5.922107 6.795448 6.315041 4.055466 3.530131 3.227877 3.028216 3.415819 3.959225 7.281225 8.211266 6.511671 9.139357 8.361900 8.352326 0.000000 5.054892 3.704750 7.697948 0.992113 5.773946 6.998441 4.180001 5.269779 6.354936 5.044626 2.026391 4.859411 6.090892 3.246704 6.705315 5.466349 2.608190 2.732768 6.375364 5.565994 5.691116 5.359659 3.790621 5.925135 7.252044 7.507776 5.519054 6.109093 4.458902 3.649378 2.491278 2.889703 2.628488 3.748673 3.054739 7.965428 0.000000 2.481871 4.495583 5.408986 4.929827 0.991388 4.349533 5.552303 2.668048 4.169315 4.115488 5.836457 2.002992 3.530229 5.148485 3.661162 4.877707 6.870238 6.752164 2.963930 4.771313 4.669633 2.875843 2.392177 2.954711 4.637766 3.584801 5.517551 5.661564 4.380697 7.605807 7.514485 6.534169 7.415310 7.492238 6.307972 5.594886 5.634011 0.000000 0.5314039 0.2782020 0.2294551 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9990 LenP2D= 31861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.52D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -956.060898993635 -956.226539191050 -0.165640197415 -956.385127938595 -0.158588747545 -955.214579313799 1.170548624796 -956.420002738221 -1.205423424422 -956.545740982403 -0.125738244181 -956.551368390114 -0.005627407711 -956.551775332002 -0.000406941888 -956.551776906430 -0.000001574427 -956.551803323867 -0.000026417438 -956.551611854469 0.000191469398 -956.551612127364 -0.000000272895 -956.551612169778 -0.000000042415 -956.551612298857 -0.000000129079 -956.551612332999 -0.000000034142 -956.551612333517 -0.000000000518 -956.551612333552 -0.000000000036 -956.551612333575 -0.000000000023 -956.551612334 18 9.532747547073e+02 -5.307561251352e+03 1.865252693691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99574251e+00 2.20127369e-01 3.64617900e-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 8 8 8 8 8 8 8 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 0.004110518 0.010377422 0.015993842 0.008045900 -0.009954615 0.006682023 -0.027479099 0.011721094 -0.008033676 -0.016223584 -0.009794200 0.019492186 -0.019314986 -0.011257245 0.015727866 -0.022631993 -0.031235095 -0.057857467 -0.020079011 0.050490539 -0.037529264 0.005554942 -0.008443951 -0.002258183 0.001834918 -0.015009252 -0.001258210 -0.003248609 -0.009870563 -0.012161216 -0.002759890 0.009168702 -0.010929759 0.010137784 -0.009222098 -0.002302359 0.015333595 0.037982726 0.046684224 0.029898775 -0.034907860 0.033196964 0.004409372 0.001928431 0.012081120 0.017560092 0.006771692 0.002100470 0.000370147 0.011938214 -0.006277173 0.006151537 -0.010983975 -0.006979582 0.007258745 -0.000254586 0.002780071 -0.000661406 -0.003188861 0.001440458 -0.007063129 0.001481453 -0.000681526 0.000393116 0.005543989 -0.003522764 0.003092780 -0.002232956 -0.006816427 0.002132785 0.000148266 0.000484509 0.000299298 0.004273846 -0.003003712 -0.002169614 -0.002968715 -0.001238773 -0.002216686 -0.003864951 -0.005423698 -0.003833076 0.004545091 0.002099903 -0.001248103 -0.000165581 -0.000073476 0.001358525 0.000243195 -0.003097440 0.005936524 -0.002246892 0.004556781 -0.003389090 -0.000856402 0.000485851 0.003743280 0.003578030 0.006144628 0.001907844 0.002539228 -0.004489871 -0.002331702 0.000134257 -0.000117818 0.001898875 -0.002779701 -0.004235743 0.007516972 0.000994736 0.007323369 -0.004296344 0.005376587 0.001013870 0.057857467 0.013878142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.574323918078 -956.574361654737 -0.000037736659 -956.574361759072 -0.000000104335 -956.574361932518 -0.000000173447 -956.574362014056 -0.000000081538 -956.574362042762 -0.000000028705 -956.574362043209 -0.000000000447 -956.574362043200 0.000000000009 -956.574362043244 -0.000000000044 -956.574362043 9 9.522261090987e+02 -5.260382182095e+03 1.842172726612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826026 -18.821837 -18.781193 -18.778473 -18.776913 -18.763821 -18.748879 -10.043090 -10.041779 -9.991137 -9.983178 -9.976571 -9.975981 -9.953576 -9.904409 -9.902471 -9.890811 -9.883172 -1.031305 -1.024117 -0.956743 -0.948643 -0.943444 -0.930549 -0.919236 -0.751956 -0.731295 -0.711027 -0.657942 -0.640210 -0.624828 -0.607240 -0.593138 -0.550493 -0.528072 -0.497063 -0.485879 -0.475850 -0.464893 -0.449021 -0.444750 -0.428724 -0.428231 -0.408301 -0.405605 -0.397010 -0.393680 -0.383977 -0.380325 -0.377907 -0.369985 -0.361958 -0.357794 -0.349435 -0.347189 -0.339560 -0.335603 -0.328015 -0.315835 -0.311239 -0.310998 -0.300270 -0.288483 -0.285934 -0.278379 -0.267179 -0.247274 -0.246198 -0.235353 -0.225202 -0.213301 -0.070475 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1.150569 1.154456 1.176976 1.193535 1.217617 1.227628 1.246875 1.261754 1.293471 1.297340 1.318977 1.339943 1.637900 1.648681 1.684108 1.707619 1.741585 1.778538 1.803986 22.379680 22.384810 22.443369 22.548663 22.573044 22.581842 22.592457 22.610470 22.626961 22.632936 22.644995 41.484377 41.493962 41.495863 41.500821 41.528338 41.553231 41.565388 29.115308 29.115089 29.117077 29.116426 29.118377 29.118834 29.118065 15.956074 15.955695 15.960619 15.958168 15.960399 15.957495 15.958396 15.955787 15.955705 15.955982 15.955772 2.438940 2.504556 2.674351 2.815221 2.515625 2.586653 2.600989 1.685317 1.647682 1.649223 1.690161 1.400106 1.356889 1.666869 1.639967 1.685186 1.722449 1.671525 1.553668 1.590067 1.500652 1.490215 1.559379 1.984995 1.977534 1.480644 1.455057 1.495116 1.464258 1.569091 1.478018 1.270397 1.495837 1.268472 1.345352 1.215340 1.338269 1.546184 1.282046 1.262895 1.849066 1.474821 1.983442 2.076013 2.368514 2.186537 2.270737 2.360981 2.343873 2.396259 2.324917 2.270429 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2.670439 2.707302 2.683240 2.744478 2.716267 2.798214 2.905229 2.852065 2.995212 2.918146 2.800423 3.033492 3.323465 3.252701 5.070709 4.897618 5.004953 4.889120 5.087043 5.392417 5.403523 57.407656 57.409098 57.411158 57.405457 57.402024 57.400391 57.376997 57.396723 57.395772 57.379371 57.377317 105.850283 105.849959 105.850090 105.849809 105.842535 105.843237 105.839392 9.522261090987D+02 PT10332.800S Sat Feb 3 10:15:56 2018 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 O O O O O O O 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 -0.268326 -0.229978 -0.449002 -0.459752 -0.426076 -0.211536 -0.194225 -0.022784 0.202519 -0.392171 0.194849 -0.379711 0.186380 0.239180 -0.715328 -0.743998 -0.737023 -0.732238 0.270804 0.269258 0.240427 0.230056 0.253363 0.227665 0.228174 0.235119 0.218841 0.235173 0.276431 0.240208 0.214331 0.245731 0.218332 0.229038 0.264209 0.349206 0.348231 0.344623 0.00000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82603 -18.82184 -18.78119 -18.77847 -18.77691 -18.76382 -18.74888 -10.04309 -10.04178 -9.99114 -9.98318 -9.97657 -9.97598 -9.95358 -9.90441 -9.90247 -9.89081 -9.88317 -1.03131 -1.02412 -0.95674 -0.94864 -0.94344 -0.93055 -0.91924 -0.75196 -0.73130 -0.71103 -0.65794 -0.64021 -0.62483 -0.60724 -0.59314 -0.55049 -0.52807 -0.49706 -0.48588 -0.47585 -0.46489 -0.44902 -0.44475 -0.42872 -0.42823 -0.40830 -0.40561 -0.39701 -0.39368 -0.38398 -0.38033 -0.37791 -0.36998 -0.36196 -0.35779 -0.34943 -0.34719 -0.33956 -0.33560 -0.32802 -0.31584 -0.31124 -0.31100 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0.38273 -0.18348 -0.18447 0.15647 0.08830 -0.04388 0.33025 0.09402 -0.26159 -0.30252 0.04806 0.31868 0.26215 0.02541 0.25261 -0.18770 -0.31352 -0.15637 0.08038 -0.14127 -0.07638 0.15586 0.08296 0.14344 -0.10698 0.06828 0.08236 -0.00192 -0.00208 -0.01421 -0.00594 -0.00673 -0.00215 0.03561 0.01032 -0.02216 -0.00745 -0.01019 -0.03562 -0.00058 -0.00835 -0.00560 -0.00073 0.01079 0.00033 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13239 0.85928 0.94706 0.91276 1.20632 1.04373 1.16901 0.41490 0.24930 0.34971 1.13239 0.85927 0.94880 0.90612 1.09884 1.09336 1.22814 0.31148 0.25445 0.42034 1.13235 0.85945 0.94354 0.92481 1.25653 1.17943 1.00288 0.48424 0.43933 0.24920 1.13239 0.85941 0.94687 0.93071 1.14749 1.31876 0.95757 0.41957 0.51188 0.23594 1.13236 0.85948 0.94786 0.90530 1.08351 1.08588 1.26597 0.35139 0.31115 0.48966 1.13253 0.85917 0.97373 0.86589 1.07496 1.22744 1.07488 0.39045 0.38801 0.26867 1.13253 0.85913 0.97496 0.86525 1.15116 1.17175 1.05535 0.37773 0.35962 0.28383 1.17449 0.81395 0.75294 0.54912 0.92617 0.68031 0.93230 0.11211 0.02121 0.04521 1.17449 0.81388 0.74591 0.49161 0.86421 0.83662 0.80091 0.05347 0.05402 -0.01697 1.17438 0.81411 0.74508 0.64769 0.73826 0.95425 0.90535 0.03778 0.21161 0.13905 1.17451 0.81389 0.74780 0.49693 0.85374 0.91505 0.72603 0.08930 0.00938 0.02620 1.17437 0.81419 0.74150 0.62883 0.79406 0.97246 0.83245 0.07057 0.23297 0.10482 1.17467 0.81382 0.80986 0.26731 0.72351 0.90719 0.79514 0.15823 0.05359 0.09428 1.17467 0.81385 0.81029 0.23916 0.82122 0.77452 0.82954 0.09107 0.05838 0.09782 1.17425 0.81430 0.72868 0.68484 0.90058 0.93656 0.87329 0.18137 0.24806 0.14186 1.17425 0.81429 0.72794 0.69045 0.87421 0.90156 0.93670 0.12706 0.19459 0.23165 1.17423 0.81430 0.72550 0.69836 0.92466 0.86669 0.92742 0.21503 0.13760 0.22198 1.17424 0.81430 0.72683 0.69271 0.88684 0.90331 0.92476 0.16724 0.17396 0.23222 0.50737 0.22929 0.50404 0.21075 0.51149 0.25019 0.51410 0.27415 0.50796 0.23729 0.50917 0.28179 0.50761 0.25050 0.50956 0.26061 0.50825 0.24438 0.50797 0.26100 0.50805 0.27585 0.50688 0.26025 0.50977 0.28704 0.50694 0.24010 0.50943 0.28047 0.50776 0.27224 0.50646 0.23028 0.47356 0.16478 0.48722 0.16841 0.48526 0.16283 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 O O O O O O O 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 -0.284461 -0.253188 -0.471753 -0.460599 -0.432553 -0.255729 -0.231297 -0.007801 0.181838 -0.367568 0.147163 -0.366211 0.202399 0.289487 -0.683807 -0.672697 -0.705757 -0.696396 0.263337 0.285216 0.238319 0.211750 0.254749 0.209040 0.241892 0.229833 0.247368 0.231028 0.216097 0.232873 0.203189 0.252962 0.210095 0.219998 0.263258 0.361651 0.344366 0.351909 0.00000 1.94696744e+00 -3.00686590e-01 7.11971479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9487 -0.7643 1.8097 5.3243 -103.7621 -109.8979 -112.9860 1.5769 2.8708 12.7093 5.1199 -1.0159 -4.1040 1.5769 2.8708 12.7093 153.9591 -7.5676 -79.3335 53.3790 9.6772 10.0109 52.5753 26.9064 -33.9932 -19.2682 -3798.7558 -1737.9187 -1011.9466 272.6489 -158.0875 214.2470 300.1343 -95.2268 271.5704 -1074.6919 -787.5668 -538.2310 180.3240 -53.8528 32.0398 0 -956.574362 4.886E-9 1.319E-5 3.8065286,-0.7553125,-3.051216,1.1724143,2.1343824,9.4490277 C01 [X(C11H20O7)] 1.9469674 -0.3006866 0.7119715 @ -0.000012704 0.000017217 -0.000003557 0.000000380 0.000040701 -0.000018364 -0.000007982 0.000004781 -0.000021955 0.000030983 -0.000007187 -0.000045706 0.000013336 0.000001458 -0.000013892 0.000000450 -0.000003004 0.000001095 -0.000002948 0.000005574 -0.000007861 0.000011916 -0.000029557 0.000010167 0.000032816 -0.000005534 0.000021488 0.000020852 -0.000003271 0.000006367 -0.000026756 0.000019556 0.000053071 -0.000019859 0.000005740 -0.000020670 -0.000009000 -0.000010411 0.000008757 -0.000013656 -0.000044609 0.000020051 0.000007896 -0.000000745 -0.000012616 -0.000004535 0.000011837 -0.000016039 -0.000015566 0.000004885 -0.000000253 0.000013391 0.000006940 -0.000000856 -0.000003128 0.000000896 0.000002802 0.000000792 -0.000002676 0.000003191 0.000000516 -0.000000671 0.000000865 0.000009314 0.000001645 0.000006393 0.000005963 0.000002730 0.000006445 -0.000005591 -0.000009154 -0.000002827 -0.000005392 -0.000004369 -0.000004373 -0.000003559 -0.000007024 0.000005978 -0.000005671 -0.000002790 0.000001342 -0.000005679 -0.000004454 0.000001026 -0.000004276 -0.000008015 0.000001991 0.000004688 0.000002358 0.000006127 0.000001652 0.000007157 0.000002471 0.000001211 0.000000553 0.000000358 0.000004278 0.000003986 -0.000005847 -0.000005147 -0.000002001 0.000003584 -0.000000561 0.000005004 0.000001501 -0.000002990 -0.000003877 0.000003344 -0.000008035 0.000011346 -0.000000752 0.000002601 -0.000005016 0.000007150 244.11349999999987 AuxInfo=1/0/N:17,18,15,16,12,10,8,14,13,11,9,5,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,13.1,14.1/rA:38OOOOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s8;s4;s5s8;s1s6s9;s2s7s11;s9;s9;s11;s11;s8;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249552 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.11349999999987 0 1 AuxInfo=1/0/N:17,18,15,16,12,10,8,14,13,11,9,5,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,13.1,14.1/rA:38OOOOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s8;s4;s5s8;s1s6s9;s2s7s11;s9;s9;s11;s11;s8;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23625.inp" -scrdir="/scratch/" chk=000249552-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 000249552 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000190 0.000048 0.098464 0.028107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.148681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.4090092455 220 512 220 71 71 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 38 38 38 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 0 244.11349999999987 AuxInfo=1/0/N:17,18,15,16,12,10,8,14,13,11,9,5,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,13.1,14.1/rA:38OOOOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s8;s4;s5s8;s1s6s9;s2s7s11;s9;s9;s11;s11;s8;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.068423 0.000000 3.678664 6.128274 0.000000 4.146385 2.765310 6.926825 0.000000 2.852166 4.295951 6.069455 5.044245 0.000000 2.328912 4.306418 2.711270 6.051453 4.596942 0.000000 3.352326 2.332681 4.951212 3.363066 5.719830 3.898810 0.000000 1.505447 2.475012 4.898049 4.313130 2.472163 2.782585 3.653131 0.000000 2.439135 5.025426 1.469299 5.589849 4.873699 2.470884 4.113311 3.840211 0.000000 2.503571 1.486489 5.446058 4.065481 3.856001 3.181506 2.795887 1.532009 4.520094 0.000000 4.480081 2.412456 6.932112 1.490761 5.890691 5.919001 2.491253 4.537719 5.773542 3.802903 0.000000 2.397699 2.886356 6.024868 4.031298 1.463657 4.216271 4.579600 1.534797 4.790977 2.579209 4.669506 0.000000 1.385942 3.956368 2.431578 5.191104 3.974788 1.256803 3.539488 2.468269 1.541190 3.154684 5.277963 3.674108 0.000000 3.357518 1.393117 5.778541 2.373766 5.187110 4.473078 1.248884 3.354332 4.720758 2.462335 1.545189 3.917306 3.996015 0.000000 2.947594 5.849752 2.429198 6.036402 4.544259 3.544750 5.332271 4.349670 1.545182 5.395049 6.562078 4.900042 2.542103 5.699334 0.000000 2.995997 4.789743 2.462262 4.816418 5.574347 3.475329 3.399799 4.387456 1.548801 4.716995 4.886902 5.229468 2.526038 4.086751 2.561388 0.000000 5.315606 3.753465 7.038829 2.488227 7.085844 6.536294 2.832521 5.689783 6.014538 4.981747 1.538373 5.975720 5.857540 2.523900 6.877099 4.808579 0.000000 5.596374 2.875653 8.284669 2.486533 6.603462 6.944682 3.573135 5.283092 7.155114 4.317422 1.544981 5.264496 6.463654 2.545389 7.955118 6.371543 2.561915 0.000000 2.119777 3.417498 4.898777 5.419795 2.681104 2.527486 4.456633 1.106831 4.080972 2.158669 5.591890 2.187358 2.611804 4.320073 4.539489 4.936913 6.714595 6.275995 0.000000 2.705051 2.134342 4.874941 4.589933 4.658447 2.625413 2.381489 2.191562 4.175896 1.102540 4.079093 3.524624 2.857065 2.561021 5.303067 4.347872 4.992876 4.712391 2.567299 0.000000 3.451178 2.067310 6.373883 4.756072 4.192883 3.901892 3.694335 2.166759 5.526451 1.102853 4.449057 2.910802 4.083166 3.253227 6.349586 5.808863 5.731629 4.615239 2.450559 1.809102 0.000000 3.376054 3.153869 6.955893 4.572569 2.053638 4.889711 5.177668 2.167533 5.794582 2.820700 5.106396 1.102824 4.557668 4.407133 5.952875 6.246783 6.534025 5.393990 2.547811 3.867415 2.719011 0.000000 2.625320 2.560078 6.260794 3.017896 2.142093 4.737492 4.242148 2.172849 4.906239 2.841181 3.850892 1.106838 4.002215 3.404942 5.023460 5.025852 5.154801 4.492029 3.097457 3.781228 3.324073 1.799512 0.000000 2.716277 5.457429 3.402691 5.317159 3.904038 4.021195 5.229233 4.078298 2.199112 5.199675 6.049131 4.310991 2.856638 5.367153 1.103331 2.797678 6.456737 7.417677 4.451491 5.313569 6.148615 5.394581 4.288255 0.000000 3.978663 6.753821 2.619536 6.676593 5.562520 4.416359 5.987964 5.420321 2.160231 6.389908 7.200405 5.947015 3.481574 6.444170 1.103182 2.806775 7.313822 8.661063 5.630827 6.226962 7.378495 7.015605 5.982403 1.796440 0.000000 3.246404 6.301939 2.702248 6.789004 4.403263 3.511248 6.015756 4.430562 2.195392 5.627567 7.326493 4.977920 2.767479 6.352496 1.103540 3.522756 7.779941 8.638517 4.361701 5.564218 6.467790 5.949150 5.319278 1.803374 1.784918 0.000000 3.308687 4.507780 2.761909 4.830818 6.083871 3.386893 2.705630 4.479955 2.200338 4.454314 4.561315 5.505126 2.735699 3.647982 3.522549 1.102758 4.378442 5.976709 5.033570 3.890529 5.518930 6.427402 5.306742 3.806867 3.818132 4.369600 0.000000 4.014854 5.846248 2.646872 5.582663 6.443772 4.357910 4.328511 5.450921 2.160402 5.819979 5.692542 6.225675 3.468090 5.052126 2.804651 1.103362 5.383874 7.212350 5.959750 5.423484 6.911509 7.270753 5.985502 3.151702 2.598132 3.811731 1.793377 0.000000 2.765412 4.285080 3.427423 3.859700 5.071957 3.956037 3.208654 4.114078 2.202363 4.479973 4.149448 4.680957 2.839263 3.585337 2.801576 1.103756 4.158381 5.665041 4.854820 4.345946 5.577585 5.715377 4.287258 2.584586 3.158116 3.814518 1.789846 1.802660 0.000000 5.808846 4.077399 7.233575 3.451342 7.784158 6.677748 2.811101 6.112200 6.379383 5.191621 2.193343 6.596254 6.173142 2.796337 7.423374 5.174270 1.103306 2.847259 7.061252 5.018394 5.875061 7.094592 5.884523 7.137132 7.852343 8.302902 4.527167 5.738240 4.726295 0.000000 6.204889 4.577816 7.995778 2.786867 7.725252 7.580749 3.929306 6.561863 6.926340 5.908533 2.178954 6.655770 6.838714 3.488475 7.660073 5.672611 1.106417 2.791340 7.622656 6.020121 6.600249 7.173339 5.731946 7.146130 8.040492 8.594060 5.339743 6.147434 4.932301 1.790079 0.000000 4.919510 4.048227 6.248755 2.708155 6.895711 6.118711 2.752424 5.575804 5.246146 5.088041 2.184165 5.940700 5.333416 2.755005 6.068266 3.918166 1.102336 3.517095 6.574534 5.010865 5.984037 6.656262 5.153963 5.694238 6.398770 7.035281 3.574461 4.378944 3.280622 1.783128 1.799258 0.000000 6.451515 3.894008 9.112111 2.791824 7.294578 7.937047 4.489758 6.217950 7.938715 5.363403 2.183139 6.033826 7.366944 3.503662 8.644766 7.046661 2.784501 1.106082 7.244486 5.790232 5.661429 6.161972 5.153218 8.030041 9.286032 9.382867 6.711156 7.798569 6.256711 3.167248 2.556217 3.789634 0.000000 6.078214 3.239263 8.507748 3.453322 7.322407 7.095253 3.590437 5.712575 7.515425 4.519488 2.202659 5.922526 6.777624 2.817029 8.480110 6.719859 2.855672 1.105272 6.619873 4.721223 4.725221 5.999749 5.281215 8.059585 9.181070 9.150954 6.156724 7.560717 6.157624 2.697760 3.187334 3.866175 1.787252 0.000000 5.416040 2.550332 8.451707 2.683733 6.015369 6.842032 3.957256 4.845129 7.277013 3.927296 2.182287 4.649504 6.410372 2.788022 7.989107 6.704211 3.509838 1.101226 5.790883 4.533170 4.030892 4.597347 3.947673 7.408080 8.793001 8.560758 6.391896 7.627848 5.981874 3.859117 3.783841 4.344695 1.797434 1.794236 0.000000 3.694752 5.940494 0.996643 7.125451 6.121212 2.114509 4.816583 4.676909 2.015044 5.086739 6.988978 5.965670 2.317973 5.691319 3.146657 3.023685 7.191074 8.234990 4.537505 4.401395 5.922107 6.795449 6.315041 4.055466 3.530130 3.227877 3.028215 3.415819 3.959225 7.281224 8.211266 6.511670 9.139356 8.361900 8.352326 0.000000 5.054892 3.704749 7.697947 0.992113 5.773945 6.998440 4.180001 5.269778 6.354936 5.044625 2.026390 4.859411 6.090891 3.246703 6.705314 5.466348 2.608190 2.732768 6.375363 5.565993 5.691116 5.359658 3.790620 5.925134 7.252044 7.507775 5.519054 6.109092 4.458901 3.649379 2.491278 2.889703 2.628488 3.748674 3.054739 7.965428 0.000000 2.481871 4.495583 5.408985 4.929826 0.991389 4.349533 5.552302 2.668048 4.169315 4.115488 5.836456 2.002992 3.530229 5.148485 3.661162 4.877706 6.870238 6.752164 2.963931 4.771313 4.669633 2.875844 2.392177 2.954711 4.637765 3.584801 5.517550 5.661563 4.380696 7.605807 7.514485 6.534168 7.415310 7.492238 6.307971 5.594886 5.634010 0.000000 C11H20O7 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 0 244.11349999999987 AuxInfo=1/0/N:17,18,15,16,12,10,8,14,13,11,9,5,7,6,4,3,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,13.1,14.1/rA:38OOOOOO1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s3;s2s8;s4;s5s8;s1s6s9;s2s7s11;s9;s9;s11;s11;s8;s10;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5314039 0.2782020 0.2294551 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= 11026 NPrTT= 55716 LenC2= 9990 LenP2D= 31861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.52D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -956.085914324236 -955.972131648240 0.113782675995 -956.370492122752 -0.398360474511 -956.388673954924 -0.018181832172 -956.564735900093 -0.176061945169 -956.573301516237 -0.008565616144 -956.573802699091 -0.000501182854 -956.574233339318 -0.000430640227 -956.574259062178 -0.000025722860 -956.574317998003 -0.000058935825 -956.574318015888 -0.000000017885 -956.574318268779 -0.000000252891 -956.574318463243 -0.000000194464 -956.574318488779 -0.000000025536 -956.574318489592 -0.000000000813 -956.574318489844 -0.000000000252 -956.574318489824 0.000000000020 -956.574318490 17 9.522264534042e+02 -5.260382387511e+03 1.842172606372e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908168. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.53D+02 4.05D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 5.35D+01 1.94D+00. 114 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.18D-02 2.30D-02. 114 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.87D-05 3.33D-04. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.19D-09 3.94D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.74D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.949 -4.442 144.533 -3.455 -3.874 129.073 218.507 -18.427 239.958 -20.357 3.505 233.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2917.700S Sat Feb 3 10:28:11 2018 -18.82604 -18.82184 -18.78120 -18.77846 -18.77690 -18.76382 -18.74888 -10.04308 -10.04179 -9.99113 -9.98318 -9.97657 -9.97599 -9.95358 -9.90441 -9.90246 -9.89081 -9.88317 -1.03131 -1.02412 -0.95675 -0.94864 -0.94344 -0.93055 -0.91924 -0.75196 -0.73129 -0.71103 -0.65794 -0.64021 -0.62483 -0.60724 -0.59314 -0.55049 -0.52808 -0.49707 -0.48588 -0.47584 -0.46490 -0.44902 -0.44475 -0.42873 -0.42823 -0.40830 -0.40561 -0.39701 -0.39368 -0.38398 -0.38033 -0.37790 -0.36999 -0.36196 -0.35779 -0.34944 -0.34719 -0.33956 -0.33561 -0.32801 -0.31584 -0.31124 -0.31100 -0.30026 -0.28848 -0.28594 -0.27838 -0.26719 -0.24728 -0.24619 -0.23534 -0.22520 -0.21330 -0.07046 -0.06038 0.01313 0.02537 0.03947 0.05267 0.06215 0.08150 0.08825 0.09615 0.10469 0.10967 0.11491 0.11550 0.12288 0.12430 0.12838 0.13335 0.13918 0.14173 0.14665 0.15617 0.16074 0.16520 0.16866 0.17281 0.18395 0.18513 0.18818 0.19399 0.19975 0.20850 0.21049 0.21491 0.22154 0.22944 0.23708 0.24125 0.25550 0.26444 0.26531 0.28575 0.28927 0.29254 0.30464 0.30828 0.31406 0.31691 0.32187 0.33764 0.34474 0.34973 0.35952 0.36964 0.37547 0.38377 0.40052 0.40697 0.41591 0.42731 0.43928 0.44882 0.45531 0.45727 0.47036 0.47794 0.50308 0.51125 0.52346 0.56058 0.56923 0.58424 0.61274 0.62683 0.63513 0.65259 0.66757 0.68397 0.72659 0.73047 0.75513 0.76521 0.78702 0.79812 0.81644 0.82261 0.83300 0.83879 0.86576 0.87033 0.87881 0.89543 0.91103 0.91475 0.92488 0.94287 0.95850 0.96539 0.97606 0.98422 1.00167 1.01864 1.03401 1.04765 1.05361 1.06909 1.09801 1.10358 1.10989 1.11837 1.13512 1.14645 1.15056 1.15445 1.17697 1.19354 1.21762 1.22763 1.24688 1.26173 1.29346 1.29733 1.31897 1.33991 1.63789 1.64868 1.68412 1.70761 1.74157 1.77856 1.80400 22.37968 22.38481 22.44337 22.54867 22.57304 22.58184 22.59246 22.61047 22.62696 22.63294 22.64499 41.48438 41.49397 41.49586 41.50082 41.52833 41.55323 41.56539 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 O O O O O O O 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 -0.284386 -0.253194 -0.471772 -0.460627 -0.432550 -0.255647 -0.231384 -0.007910 0.182022 -0.367534 0.147149 -0.366148 0.202184 0.289696 -0.683878 -0.672799 -0.705690 -0.696309 0.263353 0.285246 0.238319 0.211762 0.254715 0.209049 0.241882 0.229840 0.247389 0.231024 0.216089 0.232844 0.203172 0.252918 0.210092 0.219979 0.263210 0.361647 0.344359 0.351890 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O O C C C C C C C C C C C -0.284386 -0.253194 -0.110125 -0.116268 -0.080661 -0.255647 -0.231384 0.255443 0.182022 0.156031 0.147149 0.100329 0.202184 0.289696 -0.003107 0.021703 -0.016757 -0.003028 0.00000 -2.06091258e+00 3.20767162e-02 3.72389537e-01 1.50949314e+02 -4.44242512e+00 1.44532907e+02 -3.45486390e+00 -3.87423354e+00 1.29072978e+02 -16.5275 -1.8054 -0.0007 -0.0006 -0.0003 8.3237 9.5367 19.6129 28.6159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.4592 19.4838 28.3604 38.5532 57.9052 64.4638 80.0476 107.7514 133.8628 153.6065 158.8993 177.7592 199.4729 202.2792 212.7357 230.0989 246.7767 254.2635 258.3257 288.2918 292.8490 300.3562 319.5013 336.6880 348.5785 353.0168 380.0402 389.6311 398.5731 422.4627 435.8921 484.0400 492.4372 572.9287 587.4296 650.9006 712.0095 719.8400 745.1282 778.7122 790.4796 822.2349 868.4479 885.4049 906.5120 919.4760 930.2345 936.7987 942.5137 994.9774 995.7035 1001.7965 1017.8734 1044.4689 1079.9713 1109.8331 1118.5606 1132.2249 1147.9261 1173.7622 1177.9002 1200.7810 1208.3277 1210.5673 1224.3624 1284.5067 1322.4656 1335.9138 1342.1694 1352.4095 1357.5716 1371.5814 1377.6618 1387.6230 1392.6691 1398.1638 1450.1867 1451.8838 1453.3086 1458.1103 1459.5412 1465.1906 1466.4124 1474.2413 1481.0746 1481.8135 1606.0099 1644.3299 2984.6744 2990.9227 2995.3639 2998.0923 3009.0569 3031.8049 3042.1331 3074.1950 3087.4586 3091.1279 3100.4048 3101.3242 3107.8105 3108.5583 3109.9463 3110.4851 3118.0821 3474.4029 3548.9448 3559.8368 3.9372 4.2888 3.5412 5.6797 7.7772 5.2195 7.5672 4.3756 3.8300 3.2897 2.4818 1.2540 1.1917 1.0373 1.8450 2.2507 1.3282 1.7676 1.5267 1.7515 4.3171 4.2165 3.0460 2.7422 3.3051 3.8111 3.1551 2.6498 1.2818 2.4589 3.7936 3.4840 3.9633 3.1716 3.7608 4.7690 8.1628 6.6613 5.6753 4.5742 5.4402 3.4404 3.5038 3.2604 1.8977 1.5939 1.5855 2.0824 2.2371 1.3686 3.8274 1.3047 2.6836 2.2746 1.6644 3.1578 1.8681 2.7065 1.6501 2.2002 3.5841 1.8217 2.1538 3.4368 1.2733 1.4573 1.2962 1.7407 1.2181 1.6005 1.4288 1.1989 1.2246 1.2879 1.2073 1.2126 1.0494 1.0520 1.0870 1.0526 1.0483 1.0837 1.0472 1.0775 1.0736 1.0759 10.8166 10.3464 1.0370 1.0377 1.0342 1.0346 1.0638 1.0728 1.0682 1.0992 1.0977 1.1030 1.1011 1.1011 1.1007 1.1008 1.0999 1.1078 1.0991 1.0651 1.0660 1.0658 0.0003 0.0010 0.0017 0.0050 0.0154 0.0128 0.0286 0.0299 0.0404 0.0457 0.0369 0.0233 0.0279 0.0250 0.0492 0.0702 0.0477 0.0673 0.0600 0.0858 0.2181 0.2241 0.1832 0.1831 0.2366 0.2798 0.2685 0.2370 0.1200 0.2586 0.4247 0.4809 0.5662 0.6134 0.7646 1.1904 2.4382 2.0337 1.8565 1.6342 2.0028 1.3704 1.5570 1.5059 0.9188 0.7940 0.8083 1.0767 1.1709 0.7983 2.2357 0.7715 1.6382 1.4620 1.1438 2.2916 1.3771 2.0442 1.2812 1.7860 2.9299 1.5476 1.8528 2.9675 1.1246 1.4166 1.3356 1.8303 1.2929 1.7247 1.5515 1.3289 1.3694 1.4611 1.3796 1.3967 1.3003 1.3066 1.3527 1.3185 1.3157 1.3707 1.3268 1.3797 1.3875 1.3920 16.4375 16.4822 5.4428 5.4692 5.4668 5.4790 5.6749 5.8097 5.8247 6.1204 6.1653 6.2094 6.2360 6.2397 6.2634 6.2672 6.2676 6.3148 6.2962 7.5754 7.9107 7.9573 0.0787 2.0334 1.2654 2.3511 3.2674 0.2864 2.8139 9.2805 1.2658 2.5415 35.5619 82.1789 0.7877 7.9931 18.5804 4.8135 4.2170 13.4258 1.4212 67.4812 19.1261 10.1460 12.3622 3.7278 3.3973 33.5630 11.4972 8.4622 133.3491 2.4641 30.7128 4.1689 6.9095 7.1703 13.9397 7.2595 16.8130 10.3867 19.7303 2.9945 8.5726 21.3758 0.7009 27.1799 9.5218 5.5443 6.1334 10.5216 36.0268 1.4974 104.8309 0.0652 9.9001 38.0870 138.3230 267.7906 51.9886 245.7033 215.3852 17.2298 23.6634 3.4955 68.4638 31.8755 19.7221 6.2094 11.5070 12.3068 17.6171 34.2969 3.6259 19.6989 20.0257 6.3579 11.2516 24.8072 2.5362 4.0003 28.0322 0.9356 10.3750 3.6303 8.1463 11.0586 27.2018 42.5079 147.7940 163.9588 12.9895 28.1660 13.8589 11.3311 16.5483 2.7226 24.8906 13.3686 34.8810 18.3421 7.2921 12.4525 33.3777 33.2686 15.1203 4.8676 13.5070 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