Gaussian 09 GINC-KIMIK2026 CBGUSER 000291740 EM64L-G09RevD.01 10-Apr-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 296.1895999999998 0 1 AuxInfo=1/0/N:21,22,19,18,17,15,14,13,16,20,9,8,7,12,6,11,10,23,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:37OO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s4s7s9;s1s6;s7;s8;s9;s12;s13s16;s14;s15s18;s3;s20;s20;s1s3s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14928.inp" -scrdir="/scratch/" chk=000291740.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 000291740 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 12 23 10 20 23 11 23 7 10 12 11 13 9 10 14 11 15 16 17 24 18 25 19 26 17 27 28 19 29 30 21 22 31 32 33 34 35 36 37 1.3939 1.4047 1.2171 1.5043 1.3505 1.2141 1.2039 1.4137 1.4889 1.4028 1.5027 1.3936 1.4051 1.4963 1.3997 1.4921 1.3996 1.4108 1.4062 1.0958 1.4006 1.0946 1.4005 1.0948 1.3868 1.0914 1.0918 1.3961 1.0905 1.0905 1.5154 1.5137 1.1125 1.0963 1.0977 1.101 1.0949 1.105 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 4 4 7 1 1 6 7 7 17 8 8 18 9 9 19 12 12 17 13 13 16 14 14 19 15 15 18 3 3 3 21 21 22 20 20 20 32 32 33 20 20 20 35 35 36 1 1 3 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 12 12 11 13 13 10 14 14 11 15 15 6 8 8 7 9 9 6 16 16 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 21 22 31 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 5 5 118.722 115.2563 121.0057 116.8608 122.1277 121.3632 121.1217 117.5148 121.693 119.7413 118.5652 121.1439 119.9762 118.8798 122.2007 120.2984 117.4987 121.0141 121.7232 117.2622 124.0219 112.9364 122.7575 120.5095 119.3527 120.1377 120.131 119.2803 120.5887 120.051 119.3089 120.6401 118.801 119.1134 122.0854 119.9435 119.7485 120.3068 120.0776 119.7554 120.167 120.0229 119.7782 120.1989 101.1637 106.8158 107.152 114.9314 113.0596 112.5501 111.3433 111.719 111.1833 108.2269 107.6141 106.5298 111.8483 111.0909 111.9701 107.7326 108.0537 105.8594 105.0537 124.9966 129.5487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 12 12 23 23 23 20 20 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 1 1 6 6 7 7 24 24 8 8 25 25 9 9 26 26 12 12 27 27 14 14 29 29 3 3 3 22 22 22 31 31 31 3 3 3 21 21 21 31 31 31 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 12 12 23 23 20 20 20 23 23 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 16 3 5 21 22 31 1 5 11 13 11 13 2 8 2 8 1 16 1 16 4 9 4 9 17 24 17 24 11 15 11 15 2 6 2 6 18 25 18 25 4 7 4 7 19 26 19 26 17 27 17 27 16 28 16 28 19 29 19 29 18 30 18 30 13 28 13 28 15 30 15 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 59.5206 -126.4671 -170.0521 16.6342 158.2221 -81.214 39.6194 171.002 -16.1035 -1.2985 178.5369 179.5582 -0.6065 -179.7764 -0.3181 -0.6788 178.7795 174.2224 0.7818 -4.9106 -178.3511 -178.1581 2.098 2.0008 -177.7431 -0.0526 179.8647 179.7888 -0.2938 -0.2833 179.6806 179.9922 -0.0439 -179.4066 1.1243 0.321 -179.1481 -0.0217 179.9093 -179.7548 0.1762 178.9626 -1.2954 -1.0016 178.7404 0.0743 -179.8729 -179.961 0.0917 -174.3815 5.4328 -0.2824 179.5319 0.5799 -179.8272 -179.3368 0.2561 0.0571 179.993 -179.8729 0.063 -0.039 -179.9919 179.9076 -0.0453 -0.4133 179.9961 179.7782 0.1876 -0.0267 179.9259 -179.9623 -0.0097 170.0271 -68.8335 50.0361 55.3872 176.5266 -64.6038 -75.7235 45.416 164.2856 177.2169 56.7961 -61.3309 -71.4658 168.1135 49.9865 59.8892 -60.5315 -178.6585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11959 LenP2D= 38114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.43D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00390 0.00570 0.00823 0.01160 0.01488 0.01628 0.01681 0.01737 0.01779 0.01835 0.01958 0.02030 0.02071 0.02085 0.02086 0.02088 0.02103 0.02106 0.02107 0.02119 0.02123 0.02172 0.02424 0.04009 0.04107 0.04504 0.05195 0.05660 0.05726 0.05800 0.05837 0.08062 0.08646 0.11416 0.15083 0.15621 0.15889 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16019 0.16036 0.16184 0.19034 0.20093 0.22000 0.22116 0.22563 0.23388 0.23596 0.24510 0.24729 0.24934 0.24949 0.24989 0.25001 0.25028 0.25128 0.25747 0.27342 0.30406 0.31131 0.31495 0.31702 0.32312 0.32376 0.32644 0.33238 0.33546 0.33683 0.33960 0.34054 0.34150 0.34266 0.34281 0.34302 0.34423 0.34608 0.34678 0.34750 0.34816 0.37292 0.39754 0.40396 0.41595 0.42273 0.43211 0.44573 0.45029 0.45485 0.45608 0.45722 0.45918 0.46806 0.48920 0.55013 0.63231 0.77116 0.97475 1.02556 RFO step: Lambda=-1.85440285D-07. 1 2 0.00076099 0.00000062 0.00000092 0.00000075 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 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 D86 D87 D88 D89 D90 D91 2.66998 2.67652 2.40646 2.86808 2.57716 2.40436 2.35259 2.71013 2.82368 2.69778 2.83529 2.67104 2.68985 2.82948 2.67795 2.81506 2.67774 2.66508 2.66219 2.06717 2.66243 2.06773 2.66157 2.06823 2.66349 2.06691 2.06819 2.68106 2.06961 2.06949 2.88831 2.89804 2.09064 2.08804 2.08478 2.08583 2.08931 2.08282 2.08595 2.07358 2.01869 2.09573 2.04641 2.14009 2.12322 2.11240 2.04754 2.12558 2.08596 2.07160 2.10533 2.09377 2.08405 2.13455 2.08950 2.05903 2.10994 2.11688 2.05635 2.16092 1.99962 2.11988 2.09990 2.05786 2.12540 2.09917 2.06265 2.12137 2.09712 2.06261 2.12345 2.09738 2.06178 2.12400 2.08989 2.10198 2.09128 2.09670 2.09357 2.09291 2.09364 2.09563 2.09391 1.82889 1.89095 1.86335 1.99779 1.94706 1.92746 1.91426 1.93764 1.92957 1.89464 1.89297 1.89379 1.91272 1.93606 1.92761 1.89565 1.89675 1.89428 1.85029 2.18352 2.24575 1.05644 -2.16427 -2.95839 0.26810 2.72508 -1.41832 0.65773 3.11516 -0.11540 -0.05360 3.07983 3.13371 -0.01605 -3.08888 0.03737 0.00446 3.13070 3.09092 0.03369 -0.00370 -3.06093 -3.11335 0.03216 0.03611 -3.10156 -0.00956 3.13900 3.12421 -0.01042 -0.02052 3.12928 3.13117 -0.00222 3.12625 -0.00040 -0.02535 3.13118 0.00094 -3.14147 -3.13087 0.00990 -3.13224 0.00542 0.00119 3.13885 0.00145 3.14123 -3.13204 0.00774 -3.09031 0.05918 -0.02578 3.12371 0.01837 -3.13187 -3.13046 0.00248 0.00112 3.14155 -3.13963 0.00081 0.00061 -3.14152 -3.13910 0.00196 -0.00097 -3.13397 3.13243 -0.00056 -0.00190 3.14022 3.14085 -0.00021 -3.13055 -1.03677 1.06602 1.08380 -3.10561 -1.00282 -1.12079 0.97299 3.07578 3.13838 1.04534 -1.05572 -1.11141 3.07874 0.97768 1.10330 -0.98973 -3.09079 -0.00010 0.00002 -0.00003 0.00006 -0.00003 -0.00009 -0.00014 -0.00003 -0.00005 0.00000 -0.00006 -0.00005 -0.00003 -0.00004 -0.00002 -0.00006 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00006 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 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 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 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0.00007 0.00005 0.00003 0.00004 0.00006 0.00007 -0.00071 -0.00068 -0.00065 -0.00079 -0.00076 -0.00073 -0.00107 -0.00104 -0.00101 0.00234 0.00241 0.00218 0.00209 0.00215 0.00193 0.00233 0.00240 0.00217 2.66966 2.67665 2.40644 2.86826 2.57714 2.40426 2.35246 2.71008 2.82355 2.69779 2.83515 2.67091 2.68978 2.82941 2.67792 2.81492 2.67770 2.66515 2.66216 2.06718 2.66238 2.06772 2.66150 2.06823 2.66333 2.06690 2.06818 2.68097 2.06958 2.06946 2.88840 2.89792 2.09068 2.08798 2.08472 2.08580 2.08925 2.08275 2.08591 2.07359 2.01852 2.09569 2.04646 2.14008 2.12318 2.11240 2.04757 2.12551 2.08593 2.07170 2.10531 2.09378 2.08407 2.13453 2.08943 2.05913 2.10992 2.11682 2.05644 2.16093 1.99970 2.11976 2.09990 2.05791 2.12536 2.09919 2.06261 2.12138 2.09713 2.06262 2.12343 2.09743 2.06165 2.12407 2.08990 2.10189 2.09136 2.09670 2.09356 2.09293 2.09364 2.09561 2.09394 1.82857 1.89121 1.86315 1.99775 1.94715 1.92763 1.91420 1.93765 1.92959 1.89469 1.89294 1.89380 1.91237 1.93613 1.92780 1.89575 1.89670 1.89433 1.85040 2.18334 2.24584 1.05643 -2.16460 -2.95816 0.26797 2.72408 -1.41942 0.65686 3.11543 -0.11477 -0.05366 3.07976 3.13377 -0.01601 -3.08957 0.03695 0.00366 3.13017 3.09079 0.03389 -0.00372 -3.06061 -3.11309 0.03266 0.03639 -3.10105 -0.00978 3.13887 3.12397 -0.01056 -0.02052 3.12914 3.13135 -0.00217 3.12697 0.00005 -0.02483 3.13144 0.00083 -3.14159 -3.13079 0.00997 -3.13247 0.00495 0.00110 3.13852 0.00150 3.14132 -3.13212 0.00770 -3.09028 0.05923 -0.02605 3.12346 0.01853 -3.13170 -3.13040 0.00256 0.00118 3.14159 -3.13955 0.00085 0.00052 3.14158 -3.13924 0.00182 -0.00088 -3.13390 3.13250 -0.00051 -0.00187 3.14026 3.14091 -0.00014 -3.13125 -1.03745 1.06537 1.08301 -3.10637 -1.00355 -1.12186 0.97195 3.07477 3.14072 1.04775 -1.05354 -1.10932 3.08089 0.97961 1.10563 -0.98734 -3.08862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000024 0.004647 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.543812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 12 23 10 20 23 11 23 7 10 12 11 13 9 10 14 11 15 16 17 24 18 25 19 26 17 27 28 19 29 30 21 22 31 32 33 34 35 36 37 1.4129 1.4164 1.2734 1.5177 1.3638 1.2723 1.2449 1.4341 1.4942 1.4276 1.5004 1.4135 1.4234 1.4973 1.4171 1.4897 1.417 1.4103 1.4088 1.0939 1.4089 1.0942 1.4084 1.0945 1.4095 1.0938 1.0944 1.4188 1.0952 1.0951 1.5284 1.5336 1.1063 1.1049 1.1032 1.1038 1.1056 1.1022 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 20 7 7 10 6 6 11 9 9 10 8 8 11 2 2 6 4 4 7 1 1 6 7 7 17 8 8 18 9 9 19 12 12 17 13 13 16 14 14 19 15 15 18 3 3 3 21 21 22 20 20 20 32 32 33 20 20 20 35 35 36 1 1 3 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 12 12 11 13 13 10 14 14 11 15 15 6 8 8 7 9 9 6 16 16 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 19 29 29 18 30 30 21 22 31 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 5 5 118.8072 115.6622 120.0767 117.2508 122.6179 121.6517 121.0315 117.3152 121.787 119.5167 118.6938 120.6265 119.9643 119.4076 122.3005 119.7198 117.9739 120.8909 121.2885 117.8202 123.8114 114.5698 121.4599 120.3153 117.9068 121.7766 120.2734 118.1809 121.5457 120.1562 118.179 121.6648 120.171 118.1313 121.6961 119.7421 120.4347 119.8214 120.1323 119.9526 119.9151 119.957 120.0709 119.9721 104.7875 108.3436 106.7618 114.465 111.5581 110.4354 109.6788 111.0188 110.5565 108.555 108.4592 108.5064 109.5905 110.9283 110.4441 108.613 108.6756 108.5343 106.0136 125.1062 128.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 23 23 12 12 23 23 23 20 20 10 10 12 12 7 7 12 12 7 7 10 10 6 6 13 13 6 6 11 11 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 1 1 6 6 7 7 24 24 8 8 25 25 9 9 26 26 12 12 27 27 14 14 29 29 3 3 3 22 22 22 31 31 31 3 3 3 21 21 21 31 31 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 12 12 23 23 20 20 20 23 23 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 16 3 5 21 22 31 1 5 11 13 11 13 2 8 2 8 1 16 1 16 4 9 4 9 17 24 17 24 11 15 11 15 2 6 2 6 18 25 18 25 4 7 4 7 19 26 19 26 17 27 17 27 16 28 16 28 19 29 19 29 18 30 18 30 13 28 13 28 15 30 15 30 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 60.5298 -124.0033 -169.5033 15.3608 156.1359 -81.2636 37.6852 178.4854 -6.612 -3.0712 176.461 179.5484 -0.9194 -176.9795 2.1409 0.2554 179.3759 177.0965 1.9303 -0.2121 -175.3783 -178.3819 1.8425 2.0692 -177.7063 -0.5478 179.8514 179.004 -0.5968 -1.1757 179.2943 179.4027 -0.1273 179.1211 -0.0229 -1.4527 179.4033 0.0537 -179.9932 -179.3858 0.5672 -179.4643 0.3103 0.0683 179.8429 0.0833 179.9792 -179.4525 0.4434 -177.0619 3.3909 -1.4771 178.9757 1.0528 -179.4429 -179.3622 0.1421 0.0641 179.9977 -179.8873 0.0462 0.0348 180.0044 -179.8574 0.1122 -0.0556 -179.563 179.4751 -0.0323 -0.1088 179.9215 179.9576 -0.0121 -179.367 -59.4026 61.0784 62.0971 -177.9385 -57.4575 -64.2164 55.748 176.2291 179.8157 59.8937 -60.4881 -63.6791 176.399 56.0171 63.2144 -56.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1895999999998 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0.000000 4.511738 2.398774 5.513322 3.689830 4.471431 2.563886 2.916820 0.000000 5.322928 3.694338 6.652771 2.409690 5.369103 2.950033 2.560546 1.423406 0.000000 3.020452 1.273445 4.124877 4.243451 3.245988 1.494226 2.537196 1.497298 2.552123 0.000000 5.063299 4.243891 6.771665 1.272331 5.382047 2.562449 1.500371 2.530931 1.489663 2.971152 0.000000 1.412891 2.946933 3.544038 4.857687 2.837603 1.427606 2.443308 3.895143 4.376671 2.563292 3.840610 0.000000 4.224704 4.899933 6.335425 2.807318 5.093954 2.478826 1.413453 4.328691 3.835217 3.839617 2.489032 2.817137 0.000000 5.413457 2.812518 5.946940 4.862532 5.127378 3.854048 4.333794 1.417112 2.453951 2.507512 3.823935 5.067179 5.745608 0.000000 6.718002 4.858071 7.930370 2.850018 6.619323 4.366961 3.858448 2.459421 1.416998 3.844080 2.509963 5.793428 4.997573 2.829326 0.000000 2.375341 4.353063 4.518183 5.061090 3.831357 2.475588 2.821541 5.036854 5.221938 3.855495 4.320607 1.410297 2.437479 6.313639 6.602532 0.000000 3.685989 5.161449 5.850424 4.216070 4.863432 2.863908 2.447993 5.213689 5.007276 4.356309 3.796205 2.444080 1.408771 6.600443 6.271380 1.409457 0.000000 6.782591 4.221203 7.342579 5.089335 6.419032 5.014518 5.199383 2.450765 2.828741 3.808274 4.318302 6.323364 6.570636 1.408898 2.447900 7.487374 7.595675 0.000000 7.345358 5.069173 8.229709 4.257724 7.071086 5.222268 5.009315 2.835518 2.448830 4.332426 3.805852 6.629827 6.257647 2.450455 1.408442 7.612404 7.455685 1.418756 0.000000 3.642113 3.956684 1.517720 8.958385 2.829969 5.413338 6.800523 6.212004 7.439614 4.998140 7.741379 4.851145 7.548458 6.385669 8.605760 5.862521 7.149972 7.708475 8.724627 0.000000 4.589078 5.250442 2.413237 10.314783 4.217556 6.674572 8.074314 7.593248 8.838443 6.336198 9.098940 5.935401 8.718694 7.735089 10.023257 6.793781 8.159533 9.060856 10.123547 1.528428 0.000000 4.296179 3.522818 2.473937 8.826990 3.341314 5.513358 6.891814 5.645627 6.986667 4.695084 7.575547 5.330191 7.872769 5.497054 7.992420 6.555220 7.732500 6.726486 7.882374 1.533579 2.574762 0.000000 1.416351 2.607632 1.363774 6.760052 1.244939 3.138412 4.481623 4.615122 5.607915 3.193047 5.595332 2.435338 5.122403 5.278878 6.928866 3.486787 4.725999 6.659052 7.379353 2.440511 3.641389 3.130417 0.000000 5.318586 5.834410 7.421385 2.424083 6.088000 3.452749 2.154484 4.910838 4.120647 4.690622 2.639514 3.910547 1.093901 6.305752 5.054645 3.441297 2.191877 6.944435 6.411918 8.609963 9.801897 8.892288 6.192154 0.000000 5.214350 2.449477 5.361925 5.813574 4.854169 4.159987 4.936570 2.161025 3.434795 2.675621 4.689704 5.161254 6.335191 1.094195 3.923268 6.508823 7.010753 2.189824 3.452377 5.653631 6.938023 4.619792 4.910103 7.019740 0.000000 7.430326 5.814088 8.804685 2.500594 7.390191 4.975094 4.175275 3.438825 2.161119 4.710897 2.686018 6.370493 5.083516 3.923450 1.094461 6.994914 6.448798 3.451466 2.190880 9.537038 10.961592 9.000997 7.732633 4.902193 5.017166 0.000000 2.534676 4.998555 4.444476 6.135687 4.109773 3.449161 3.914879 6.000672 6.283943 4.714776 5.414267 2.154028 3.440554 7.214456 7.675425 1.093761 2.191540 8.445642 8.648075 5.800318 6.526874 6.711058 3.623095 4.366602 7.299857 8.086931 0.000000 4.546989 6.235935 6.674761 4.866316 5.746925 3.958323 3.441840 6.277613 5.974662 5.450495 4.666633 3.434006 2.178180 7.673868 7.173416 2.172233 1.094440 8.631355 8.413861 7.983721 8.902333 8.678299 5.604162 2.539262 8.102868 7.240131 2.528467 0.000000 7.560808 4.873158 7.872752 6.162263 7.093502 5.985050 6.266191 3.442448 3.923929 4.680350 5.413470 7.236330 7.648332 2.173760 3.438966 8.457118 8.639045 1.095189 2.182229 8.082703 9.379756 6.942152 7.325231 8.038720 2.528221 4.359340 9.379541 9.686718 0.000000 8.440189 6.139471 9.296990 4.920071 8.117022 6.291380 5.985376 3.930636 3.441710 5.427468 4.683048 7.706280 7.168093 3.441258 2.174565 8.652039 8.419894 2.182789 1.095125 9.741169 11.138686 8.836740 8.459117 7.212593 4.359420 2.531767 9.700191 9.341287 2.512044 0.000000 3.886935 4.350856 2.120353 8.918143 2.480927 5.510101 6.808821 6.402475 7.531207 5.222554 7.753585 4.940605 7.487933 6.657301 8.691566 5.853746 7.079978 7.941893 8.873442 1.106321 2.191502 2.181873 2.542511 8.516100 6.023805 9.572352 5.786625 7.872194 8.358622 9.879016 0.000000 5.594507 6.000628 3.394647 11.124248 4.897524 7.555985 8.949616 8.280705 9.555745 7.115786 9.903625 6.898047 9.642891 8.294313 10.675428 7.785022 9.129110 9.559229 10.678851 2.166660 1.104946 2.846240 4.523318 10.714326 7.440708 11.637548 7.537400 9.880559 9.785043 11.655914 2.555824 0.000000 4.576129 5.787218 2.649254 10.528566 4.386525 6.860464 8.208788 8.109560 9.267395 6.757495 9.358477 5.926944 8.683668 8.414132 10.523358 6.578311 7.964787 9.775076 10.751491 2.182377 1.103217 3.525881 3.775514 9.764627 7.701208 11.405940 6.148058 8.599113 10.180206 11.794724 2.521569 1.792707 0.000000 4.728823 5.259757 2.657092 10.483734 4.795475 6.822453 8.245252 7.649585 8.936490 6.410263 9.248222 6.112905 8.924629 7.728205 10.105668 7.006630 8.382283 9.050443 10.157994 2.176957 1.103771 2.823595 4.008896 10.014921 6.881939 11.068359 6.750687 9.141636 9.329704 11.167161 3.105319 1.792077 1.791207 0.000000 5.343015 4.495609 3.440202 9.690287 4.120436 6.500908 7.844050 6.453832 7.789901 5.632651 8.454561 6.355964 8.843059 6.158262 8.702929 7.561314 8.724335 7.277214 8.480888 2.170546 2.858856 1.105615 4.099104 9.843060 5.240663 9.721937 7.696985 9.661227 7.368779 9.374378 2.536356 2.685977 3.862859 3.216900 0.000000 4.046744 2.779649 2.725984 7.903347 2.829170 4.790764 6.103206 4.691202 6.012510 3.859327 6.664754 4.838836 7.171843 4.537531 6.978097 6.137944 7.191731 5.753523 6.870347 2.184996 3.522625 1.102183 2.883257 8.144742 3.726590 7.982142 6.457970 8.186625 6.020593 7.823482 2.513048 3.857737 4.351719 3.816471 1.793064 0.000000 4.458539 3.521105 2.724288 9.018730 4.046571 5.691880 7.091884 5.703023 7.095910 4.783728 7.748000 5.536954 8.107088 5.458953 8.076697 6.791128 7.980531 6.681813 7.900834 2.180116 2.812470 1.103838 3.558609 9.132525 4.500689 9.114305 6.949693 8.939990 6.838624 8.845249 3.098588 3.179806 3.817585 2.611191 1.795112 1.790736 0.000000 0.4031707 0.1847589 0.1312391 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= 250 250 250 250 250 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11888 LenP2D= 37698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 250 250 250 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1068.65484722304 -1068.54377275667 0.111074466370 -1068.96113915834 -0.417366401671 -1068.96816513496 -0.007025976615 -1069.05881713833 -0.090652003369 -1069.09802546815 -0.039208329822 -1069.09902336960 -0.000997901448 -1069.09916379663 -0.000140427035 -1069.09920397768 -0.000040181046 -1069.09920780691 -0.000003829235 -1069.09923183248 -0.000024025568 -1069.09923189469 -0.000000062212 -1069.09923221198 -0.000000317288 -1069.09923237039 -0.000000158408 -1069.09923239767 -0.000000027287 -1069.09923239862 -0.000000000943 -1069.09923239869 -0.000000000075 -1069.09923239862 0.000000000070 -1069.09923239866 -0.000000000039 -1069.09923240 19 1.065305396908e+03 -6.239406361638e+03 2.233952472852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27869402e-02 6.39659346e-01 -1.25387244e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004587205 0.000226587 -0.006838039 0.058808673 0.045642807 -0.009570820 0.002153293 0.001798265 -0.004652738 -0.066855126 -0.043564916 0.007960692 -0.018704166 0.006126098 0.059578461 -0.001724830 0.006241183 0.002439704 -0.011150326 0.006362415 0.002108208 0.009307987 -0.004407253 -0.001094237 -0.001056256 -0.009998099 0.000390329 -0.057564645 -0.037618048 0.003862505 0.060250410 0.037846031 -0.007617601 0.013869490 -0.012011059 -0.004934885 -0.005199936 -0.014895608 0.000120779 0.006370546 0.011170241 -0.000520355 -0.012782321 -0.000919876 0.001454581 0.005486909 0.006076896 -0.000930903 -0.009873927 -0.012426679 0.001061044 0.007319878 0.011518391 -0.000709093 -0.013699014 -0.002038294 0.001429715 0.004863844 -0.007194657 -0.002595346 0.010957016 0.002858089 -0.000126244 -0.013795732 0.006827697 0.001126442 0.017101097 -0.011114761 -0.043522874 -0.000154273 0.002659571 -0.000016651 0.000594733 -0.001428020 -0.000108166 0.001061483 -0.001290437 -0.000114836 0.001484976 0.001019711 -0.000425356 0.000291214 -0.002000111 -0.000031649 -0.000292801 0.003151381 0.000029522 -0.002736167 0.001588800 0.000274803 0.000467944 0.003341200 -0.003691222 0.002440907 0.004825160 0.002800746 0.001293819 -0.003210790 0.002900486 -0.003437529 0.001475381 -0.001790008 0.004214030 0.004462427 0.004173955 0.002448773 -0.000074842 0.001830838 0.003652821 -0.001024883 -0.004251784 0.066855126 0.016718974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.11741412653 -1069.11750972508 -0.000095598554 -1069.11766913710 -0.000159412017 -1069.11765965621 0.000009480892 -1069.11767042930 -0.000010773093 -1069.11767061443 -0.000000185132 -1069.11767073771 -0.000000123275 -1069.11767075882 -0.000000021116 -1069.11767076054 -0.000000001720 -1069.11767076068 -0.000000000137 -1069.11767076070 -0.000000000023 -1069.11767076073 -0.000000000029 -1069.11767076 12 1.064074612835e+03 -6.181604240542e+03 2.205845998012e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821600 -18.808644 -18.769853 -18.768444 -18.764641 -10.075489 -10.008415 -10.005039 -9.998894 -9.967917 -9.951449 -9.946586 -9.942135 -9.941200 -9.938434 -9.936173 -9.934314 -9.933935 -9.930241 -9.929854 -9.929452 -9.893628 -9.887099 -1.048367 -0.975429 -0.963149 -0.961528 -0.943064 -0.816522 -0.804737 -0.743993 -0.731833 -0.708617 -0.705782 -0.704383 -0.635613 -0.628310 -0.616795 -0.600997 -0.586995 -0.552275 -0.535276 -0.513640 -0.508991 -0.494379 -0.484983 -0.451103 -0.445222 -0.437844 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-0.225562 -0.225921 0.024687 -0.683072 -0.670367 0.300638 0.296885 0.289736 0.291278 0.268322 0.246057 0.241063 0.241833 0.233081 0.208845 0.233428 0.229842 0.205165 0.262877 0.224650 0.00000 2.09598846e-01 6.08031701e-01 -2.57241540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5327 1.5455 -0.0654 1.6360 -119.2883 -107.8531 -139.9522 -8.0871 3.3939 3.2232 3.0762 14.5115 -17.5877 -8.0871 3.3939 3.2232 49.4044 -40.7478 -26.1166 0.5340 92.5497 15.2903 -7.8993 -4.1578 -8.7489 0.1575 -6405.7564 -2843.8911 -321.1561 -351.0264 76.4858 -328.3308 -54.9777 -8.5741 -87.4908 -1554.2490 -1259.0736 -646.6621 31.9245 7.6990 -44.3097 0 -1069.1176708 5.746E-9 3.778E-5 2.287108,10.7889122,-13.0760202,-6.0125813,2.5232732,2.39635 C01 [X(C18H14O5)] 0.2095988 0.6080317 -0.0257242 @ -0.000122083 -0.000058012 0.000008005 -0.000022766 -0.000012741 0.000041183 -0.000019821 -0.000037013 -0.000045933 0.000072313 0.000052016 -0.000019416 0.000003575 0.000000191 -0.000153146 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-0.000019309 -0.000008630 0.000027328 -0.000003279 -0.000000260 -0.000000440 0.000006325 0.000011535 -0.000017211 -0.000024374 0.000031822 0.000006348 0.000005663 -0.000014885 0.000006613 0.000023322 296.1895999999998 AuxInfo=1/0/N:21,22,19,18,17,15,14,13,16,20,9,8,7,12,6,11,10,23,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:37OO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s4s7s9;s1s6;s7;s8;s9;s12;s13s16;s14;s15s18;s3;s20;s20;s1s3s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000291740 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:21,22,19,18,17,15,14,13,16,20,9,8,7,12,6,11,10,23,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:37OO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s4s7s9;s1s6;s7;s8;s9;s12;s13s16;s14;s15s18;s3;s20;s20;s1s3s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15711.inp" -scrdir="/scratch/" chk=000291740-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 000291740 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000053 0.084552 0.022429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.169544e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1842.5659425172 258 608 258 81 81 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 37 37 37 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 0 296.1895999999998 AuxInfo=1/0/N:21,22,19,18,17,15,14,13,16,20,9,8,7,12,6,11,10,23,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:37OO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s4s7s9;s1s6;s7;s8;s9;s12;s13s16;s14;s15s18;s3;s20;s20;s1s3s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.771335 0.000000 2.220730 3.208417 0.000000 6.168388 5.516203 7.972088 0.000000 2.363053 2.884636 2.351926 6.497263 0.000000 2.505821 2.426510 4.290489 3.713911 3.228673 0.000000 3.772668 3.706581 5.687527 2.414557 4.408265 1.434141 0.000000 4.511738 2.398774 5.513321 3.689831 4.471430 2.563886 2.916820 0.000000 5.322929 3.694338 6.652771 2.409690 5.369103 2.950033 2.560546 1.423407 0.000000 3.020452 1.273445 4.124876 4.243451 3.245988 1.494226 2.537197 1.497298 2.552123 0.000000 5.063299 4.243891 6.771665 1.272330 5.382047 2.562449 1.500370 2.530931 1.489663 2.971152 0.000000 1.412891 2.946933 3.544037 4.857687 2.837603 1.427606 2.443309 3.895143 4.376671 2.563291 3.840610 0.000000 4.224704 4.899933 6.335425 2.807318 5.093954 2.478826 1.413453 4.328691 3.835216 3.839617 2.489032 2.817137 0.000000 5.413458 2.812519 5.946940 4.862533 5.127379 3.854048 4.333795 1.417112 2.453952 2.507513 3.823936 5.067179 5.745608 0.000000 6.718003 4.858071 7.930370 2.850018 6.619323 4.366961 3.858448 2.459422 1.416999 3.844081 2.509964 5.793428 4.997573 2.829326 0.000000 2.375341 4.353063 4.518184 5.061090 3.831357 2.475589 2.821542 5.036855 5.221938 3.855495 4.320607 1.410298 2.437479 6.313640 6.602532 0.000000 3.685989 5.161449 5.850424 4.216070 4.863431 2.863908 2.447993 5.213689 5.007276 4.356308 3.796205 2.444080 1.408772 6.600444 6.271380 1.409457 0.000000 6.782591 4.221203 7.342579 5.089335 6.419032 5.014518 5.199383 2.450764 2.828741 3.808274 4.318302 6.323364 6.570635 1.408898 2.447899 7.487374 7.595675 0.000000 7.345358 5.069173 8.229708 4.257724 7.071085 5.222268 5.009315 2.835518 2.448830 4.332426 3.805852 6.629827 6.257646 2.450455 1.408442 7.612404 7.455685 1.418755 0.000000 3.642113 3.956684 1.517720 8.958384 2.829969 5.413337 6.800523 6.212003 7.439614 4.998139 7.741379 4.851145 7.548457 6.385670 8.605760 5.862521 7.149971 7.708476 8.724627 0.000000 4.589078 5.250443 2.413237 10.314783 4.217557 6.674572 8.074315 7.593248 8.838443 6.336198 9.098940 5.935401 8.718694 7.735090 10.023257 6.793781 8.159533 9.060856 10.123547 1.528428 0.000000 4.296179 3.522818 2.473936 8.826990 3.341314 5.513358 6.891814 5.645627 6.986667 4.695084 7.575547 5.330190 7.872769 5.497055 7.992421 6.555220 7.732500 6.726486 7.882375 1.533578 2.574762 0.000000 1.416351 2.607633 1.363774 6.760052 1.244939 3.138412 4.481623 4.615123 5.607915 3.193047 5.595333 2.435338 5.122403 5.278879 6.928867 3.486787 4.725999 6.659053 7.379353 2.440511 3.641389 3.130417 0.000000 5.318586 5.834411 7.421385 2.424083 6.088000 3.452749 2.154484 4.910839 4.120647 4.690623 2.639514 3.910547 1.093902 6.305753 5.054645 3.441297 2.191877 6.944435 6.411918 8.609963 9.801898 8.892288 6.192154 0.000000 5.214350 2.449477 5.361925 5.813573 4.854169 4.159987 4.936569 2.161024 3.434795 2.675621 4.689704 5.161254 6.335190 1.094194 3.923268 6.508823 7.010753 2.189823 3.452376 5.653631 6.938024 4.619793 4.910104 7.019740 0.000000 7.430326 5.814088 8.804685 2.500594 7.390191 4.975094 4.175275 3.438825 2.161119 4.710898 2.686019 6.370493 5.083516 3.923450 1.094461 6.994915 6.448799 3.451465 2.190880 9.537038 10.961592 9.000997 7.732634 4.902193 5.017166 0.000000 2.534676 4.998555 4.444476 6.135687 4.109773 3.449161 3.914879 6.000672 6.283943 4.714776 5.414267 2.154028 3.440554 7.214456 7.675425 1.093761 2.191539 8.445641 8.648075 5.800317 6.526874 6.711058 3.623094 4.366602 7.299857 8.086931 0.000000 4.546989 6.235936 6.674762 4.866316 5.746925 3.958324 3.441841 6.277614 5.974662 5.450495 4.666633 3.434007 2.178180 7.673869 7.173417 2.172233 1.094440 8.631355 8.413862 7.983721 8.902333 8.678299 5.604162 2.539263 8.102868 7.240132 2.528466 0.000000 7.560809 4.873158 7.872752 6.162263 7.093502 5.985049 6.266191 3.442448 3.923929 4.680350 5.413470 7.236330 7.648332 2.173760 3.438966 8.457119 8.639045 1.095189 2.182228 8.082703 9.379757 6.942153 7.325232 8.038721 2.528220 4.359340 9.379540 9.686718 0.000000 8.440190 6.139471 9.296990 4.920071 8.117022 6.291380 5.985376 3.930636 3.441711 5.427469 4.683049 7.706280 7.168093 3.441258 2.174565 8.652039 8.419895 2.182790 1.095125 9.741169 11.138687 8.836741 8.459118 7.212593 4.359420 2.531766 9.700191 9.341288 2.512044 0.000000 3.886935 4.350856 2.120353 8.918143 2.480928 5.510101 6.808821 6.402475 7.531207 5.222553 7.753585 4.940604 7.487933 6.657302 8.691567 5.853746 7.079977 7.941893 8.873442 1.106321 2.191502 2.181873 2.542511 8.516100 6.023806 9.572353 5.786625 7.872193 8.358622 9.879017 0.000000 5.594507 6.000627 3.394647 11.124248 4.897524 7.555984 8.949616 8.280705 9.555745 7.115785 9.903624 6.898046 9.642890 8.294313 10.675428 7.785022 9.129109 9.559228 10.678850 2.166660 1.104945 2.846239 4.523318 10.714326 7.440708 11.637548 7.537399 9.880559 9.785043 11.655914 2.555823 0.000000 4.576129 5.787218 2.649254 10.528566 4.386526 6.860464 8.208788 8.109560 9.267395 6.757495 9.358477 5.926943 8.683668 8.414132 10.523358 6.578311 7.964787 9.775076 10.751491 2.182376 1.103217 3.525880 3.775514 9.764627 7.701208 11.405941 6.148059 8.599113 10.180206 11.794724 2.521568 1.792707 0.000000 4.728824 5.259757 2.657092 10.483734 4.795475 6.822453 8.245253 7.649585 8.936490 6.410263 9.248222 6.112904 8.924629 7.728206 10.105669 7.006631 8.382283 9.050443 10.157994 2.176957 1.103771 2.823595 4.008896 10.014922 6.881939 11.068360 6.750687 9.141637 9.329704 11.167162 3.105319 1.792077 1.791206 0.000000 5.343015 4.495608 3.440201 9.690287 4.120436 6.500908 7.844050 6.453831 7.789901 5.632651 8.454561 6.355963 8.843058 6.158262 8.702929 7.561314 8.724335 7.277214 8.480888 2.170546 2.858856 1.105615 4.099104 9.843060 5.240663 9.721937 7.696984 9.661227 7.368779 9.374378 2.536356 2.685976 3.862859 3.216900 0.000000 4.046744 2.779649 2.725984 7.903347 2.829170 4.790764 6.103206 4.691201 6.012511 3.859327 6.664754 4.838836 7.171843 4.537532 6.978098 6.137944 7.191731 5.753523 6.870348 2.184996 3.522625 1.102183 2.883258 8.144743 3.726590 7.982142 6.457970 8.186625 6.020594 7.823483 2.513048 3.857737 4.351718 3.816471 1.793063 0.000000 4.458539 3.521104 2.724288 9.018729 4.046572 5.691880 7.091883 5.703023 7.095910 4.783727 7.748000 5.536953 8.107088 5.458953 8.076696 6.791128 7.980531 6.681813 7.900834 2.180117 2.812470 1.103839 3.558609 9.132525 4.500689 9.114305 6.949693 8.939990 6.838624 8.845249 3.098588 3.179805 3.817584 2.611191 1.795112 1.790735 0.000000 C18H14O5 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 0 296.1895999999998 AuxInfo=1/0/N:21,22,19,18,17,15,14,13,16,20,9,8,7,12,6,11,10,23,4,2,5,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:37OO1OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s4s7s9;s1s6;s7;s8;s9;s12;s13s16;s14;s15s18;s3;s20;s20;s1s3s5;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4031707 0.1847589 0.1312391 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= 13861 NPrTT= 72156 LenC2= 11888 LenP2D= 37698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.46D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1068.67230507418 -1068.79052932844 -0.118224254269 -1068.90748195904 -0.116952630594 -1068.18606589397 0.721416065066 -1069.06540938604 -0.879343492065 -1069.11192925696 -0.046519870924 -1069.11671485751 -0.004785600546 -1069.11755948410 -0.000844626592 -1069.11764121931 -0.000081735212 -1069.11764778974 -0.000006570424 -1069.11769442748 -0.000046637746 -1069.11769420852 0.000000218968 -1069.11769472220 -0.000000513688 -1069.11769483910 -0.000000116895 -1069.11769486386 -0.000000024762 -1069.11769486609 -0.000000002227 -1069.11769486616 -0.000000000070 -1069.11769486618 -0.000000000019 -1069.11769486618 -0.000000000006 -1069.11769487 19 1.064074324696e+03 -6.181603503822e+03 2.205845541743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862150. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 8.06D+02 1.45D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.26D+02 3.38D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.19D+00 8.42D-02. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 8.77D-04 3.66D-03. 89 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.77D-07 3.20D-05. 16 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.85D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 5.89D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 552 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.714 -9.587 275.970 16.973 3.619 103.919 588.684 22.323 554.870 74.913 16.313 195.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3644S 2018-04-10T20:44:35.000+02:00 -18.82161 -18.80865 -18.76985 -18.76844 -18.76464 -10.07549 -10.00843 -10.00504 -9.99890 -9.96792 -9.95146 -9.94659 -9.94214 -9.94121 -9.93844 -9.93618 -9.93432 -9.93394 -9.93025 -9.92986 -9.92946 -9.89364 -9.88710 -1.04837 -0.97543 -0.96315 -0.96153 -0.94306 -0.81652 -0.80474 -0.74399 -0.73184 -0.70862 -0.70579 -0.70439 -0.63562 -0.62831 -0.61680 -0.60100 -0.58700 -0.55228 -0.53528 -0.51364 -0.50899 -0.49438 -0.48499 -0.45111 -0.44522 -0.43785 -0.43718 -0.42513 -0.41977 -0.40790 -0.40468 -0.40088 -0.39951 -0.38469 -0.38022 -0.37995 -0.37143 -0.36334 -0.35842 -0.35467 -0.34999 -0.34644 -0.33794 -0.33290 -0.32615 -0.32293 -0.32008 -0.31627 -0.29779 -0.28249 -0.26026 -0.25759 -0.25298 -0.24998 -0.24673 -0.23646 -0.22623 -0.21696 -0.14541 -0.10147 -0.06698 -0.05779 -0.02381 -0.00425 -0.00249 0.03135 0.07443 0.07756 0.08602 0.09278 0.10575 0.11197 0.11433 0.11683 0.11940 0.12205 0.13124 0.13736 0.14405 0.14933 0.15297 0.16168 0.17265 0.17370 0.18039 0.18478 0.18716 0.18884 0.19490 0.19930 0.20769 0.21087 0.21569 0.22290 0.23219 0.23647 0.24135 0.25011 0.25844 0.26270 0.26796 0.26927 0.27547 0.28301 0.28476 0.29007 0.29439 0.30303 0.30619 0.31042 0.32173 0.32473 0.33004 0.33584 0.33827 0.34233 0.34763 0.34823 0.35342 0.35444 0.35855 0.35956 0.37093 0.37400 0.37759 0.37936 0.38392 0.39547 0.39753 0.40013 0.40980 0.41880 0.43075 0.45156 0.45670 0.46349 0.47086 0.47813 0.48930 0.49186 0.49328 0.49653 0.51758 0.52502 0.53024 0.54002 0.54785 0.57417 0.58572 0.58982 0.60172 0.60803 0.61743 0.62777 0.64733 0.66212 0.67005 0.68112 0.69228 0.73166 0.75610 0.76335 0.78907 0.79762 0.80406 0.82568 0.83452 0.83672 0.85485 0.85897 0.87709 0.90385 0.91245 0.91547 0.92762 0.93875 0.94905 0.96889 0.97218 0.97377 0.98147 0.98683 1.00058 1.00717 1.03029 1.04186 1.06566 1.07256 1.08600 1.09915 1.11473 1.12674 1.14444 1.15523 1.16121 1.17401 1.19189 1.20385 1.22067 1.24773 1.26502 1.27167 1.28779 1.31600 1.36067 1.43932 1.46940 1.64340 1.66533 1.72209 1.76508 1.84014 22.22386 22.37652 22.42136 22.48037 22.49128 22.54182 22.55719 22.57811 22.60384 22.62289 22.62941 22.63142 22.66971 22.69381 22.70612 22.71290 22.76784 22.77128 41.51031 41.52005 41.53325 41.54880 41.59135 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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.265205 -0.204548 -0.234383 -0.191634 -0.245760 0.140850 0.275984 0.282678 0.268029 -0.110149 -0.239872 0.251139 -0.408481 -0.376725 -0.368735 -0.361998 -0.204594 -0.225522 -0.225885 0.024642 -0.683113 -0.670305 0.300575 0.296866 0.289698 0.291266 0.268308 0.246066 0.241058 0.241823 0.233052 0.208881 0.233441 0.229888 0.205152 0.262883 0.224631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.265205 -0.204548 -0.234383 -0.191634 -0.245760 0.140850 0.275984 0.282678 0.268029 -0.110149 -0.239872 0.251139 -0.111615 -0.087027 -0.077469 -0.093691 0.041472 0.015535 0.015938 0.257694 -0.010902 0.022360 0.300575 0.00000 -2.86485212e-01 -5.73745064e-01 -5.50782879e-02 2.85714457e+02 -9.58706468e+00 2.75970160e+02 1.69727453e+01 3.61895147e+00 1.03919377e+02 -3.9566 -0.0004 0.0004 0.0008 6.4942 7.6229 28.3642 35.3042 41.1506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2714 35.2527 41.1480 52.6007 77.6642 98.1217 113.1430 146.3202 167.4329 171.4293 189.7177 203.7066 216.2895 236.6981 249.5518 279.6935 293.5109 335.9758 355.9024 384.5082 393.0449 408.2699 419.0521 421.9043 435.8016 458.4741 474.9984 490.4366 523.8343 586.1620 608.9482 639.8396 651.7049 656.0809 674.7144 685.3004 719.8454 742.1307 766.4171 788.0513 807.5387 820.6789 841.2876 875.5001 884.7553 907.3749 932.0346 934.2635 940.1404 943.7901 954.0867 999.4715 1008.4382 1014.8026 1016.5256 1038.1738 1070.4435 1086.9333 1091.8099 1137.2746 1158.7876 1160.8510 1169.1423 1174.6564 1189.9837 1194.7415 1232.6959 1248.6861 1292.0690 1307.4657 1324.5769 1334.9902 1384.7172 1384.9786 1399.0682 1403.5195 1428.7790 1437.1802 1448.6248 1455.9593 1465.0615 1470.2879 1471.6328 1485.6833 1529.3177 1546.3946 1571.6079 1592.0217 1604.6423 1615.3611 1653.5882 2993.3261 2996.3079 3025.8630 3089.2586 3096.5150 3103.2389 3111.6718 3137.7415 3149.8035 3152.9572 3164.3388 3167.6257 3173.1968 3179.4298 3.7358 4.5159 5.5998 5.2402 5.7593 4.6815 4.9240 7.4513 3.8887 8.4576 1.0297 5.3437 4.2644 1.2886 3.7965 5.9023 7.7270 7.1119 3.4229 11.7471 4.2408 4.9919 3.3972 5.1693 4.8967 3.3165 10.5185 3.7359 5.2951 6.5263 6.8032 6.9164 6.0500 8.5074 5.9715 6.5138 2.8321 2.6908 5.9865 3.0998 2.0315 1.8446 6.8662 2.4612 3.0429 6.3749 1.1865 1.6768 4.4073 1.5048 1.6696 1.3903 1.3847 4.9143 1.3713 2.2760 1.9531 2.5099 2.1481 3.8885 2.2552 2.0414 1.2204 1.1326 1.9741 1.9805 3.5024 1.7085 3.1386 3.1885 1.3865 1.3922 2.3906 2.1287 1.2225 10.2863 3.2463 2.7880 2.7277 1.0524 1.0515 1.0844 2.4660 1.0520 9.5862 8.7904 7.2218 6.9213 7.6268 7.5300 11.7851 1.0358 1.0359 1.0867 1.0991 1.0989 1.1006 1.1006 1.0864 1.0875 1.0903 1.0946 1.0927 1.1001 1.0993 0.0018 0.0033 0.0056 0.0085 0.0205 0.0266 0.0371 0.0940 0.0642 0.1464 0.0218 0.1306 0.1175 0.0425 0.1393 0.2720 0.3922 0.4730 0.2555 1.0233 0.3860 0.4902 0.3515 0.5421 0.5479 0.4107 1.3983 0.5294 0.8561 1.3211 1.4864 1.6683 1.5139 2.1575 1.6017 1.8024 0.8646 0.8732 2.0718 1.1342 0.7805 0.7320 2.8632 1.1115 1.4034 3.0924 0.6073 0.8623 2.2951 0.7897 0.8954 0.8183 0.8297 2.9818 0.8349 1.4453 1.3186 1.7471 1.5087 2.9632 1.7842 1.6208 0.9828 0.9208 1.6471 1.6656 3.1356 1.5696 3.0872 3.2114 1.4333 1.4619 2.7007 2.4058 1.4098 11.9384 3.9045 3.3928 3.3726 1.3144 1.3298 1.3811 3.1467 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