Gaussian 09 GINC-KIMIK2062 CBGUSER 000043836 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:9,10,21,19,20,16,17,13,12,15,11,5,4,8,14,7,6,18,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOO1CCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1;;;s4;s4;s6s7;s6s8;s7s8;s7;s8;s14;s14;s2s3s15;s16;s17;s19s20;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31007.inp" -scrdir="/scratch/" chk=000043836.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043836 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 5 6 18 41 18 5 9 10 22 23 24 11 12 11 13 14 12 13 15 25 26 27 28 29 30 31 32 33 16 17 18 34 35 19 36 20 37 21 38 21 39 40 1.4215 1.3705 1.3592 0.981 1.2233 1.5311 1.5302 1.5272 1.0976 1.0984 1.0969 1.3903 1.3904 1.3949 1.3947 1.4467 1.3949 1.395 1.4914 1.0953 1.0953 1.0948 1.0951 1.0952 1.0953 1.0877 1.0861 1.0882 1.395 1.395 1.5162 1.0968 1.0968 1.3948 1.0875 1.395 1.0875 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 18 5 5 5 9 9 10 1 1 1 4 4 23 1 1 11 11 11 13 12 12 13 4 4 4 25 25 26 4 4 4 28 28 29 6 6 7 6 6 8 7 7 8 7 7 16 8 8 8 18 18 34 14 14 19 14 14 20 2 2 3 16 16 21 17 17 21 19 19 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 41 9 10 22 10 22 22 4 23 24 23 24 24 11 12 12 13 14 14 13 15 15 25 26 27 26 27 27 28 29 30 29 30 30 7 31 31 8 32 32 8 33 33 16 17 17 18 34 35 34 35 35 19 36 36 20 37 37 3 15 15 21 38 38 21 39 39 20 40 40 116.8009 111.8464 111.3643 110.422 108.5492 110.3312 107.3631 108.7073 109.9132 111.224 109.0868 107.3373 110.2133 109.0502 119.6683 119.6702 120.6614 120.0008 119.9936 120.0055 120.0023 119.9595 120.0381 110.7104 111.2274 111.2054 107.9736 107.5249 108.048 110.8071 110.8478 111.3102 107.6966 108.0046 108.0338 119.6715 119.6112 120.7173 119.6598 121.9264 118.393 120.0041 120.2271 119.7687 119.9981 120.0173 119.9846 113.4912 109.8887 109.8293 108.087 108.1813 107.1474 120.01 120.9406 119.0494 120.0018 120.9458 119.0524 122.9895 111.8691 125.1413 119.9987 120.0109 119.9903 119.9992 120.0062 119.9946 120.0056 120.0033 119.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 6 5 5 41 41 9 9 9 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 9 9 9 22 22 22 1 1 12 12 1 1 11 11 13 13 14 14 11 11 14 14 11 11 13 13 13 13 15 15 12 12 15 15 12 12 12 13 13 13 7 7 17 17 7 7 16 16 8 8 34 34 35 35 14 14 36 36 14 14 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 5 6 6 18 18 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 23 24 11 12 3 15 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 31 7 31 8 32 8 32 6 31 6 31 8 33 8 33 16 17 16 17 6 32 6 32 7 33 7 33 18 34 35 18 34 35 19 36 19 36 20 37 20 37 2 3 2 3 2 3 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 150.6902 31.9595 -88.3649 -150.0007 30.0955 0.0259 179.9686 60.8642 -178.0414 -59.4008 -176.1962 -55.1018 63.5388 -57.1225 63.972 -177.3874 179.8494 59.7988 -60.679 56.8579 -63.1927 176.3294 -61.4513 178.4981 58.0202 178.4731 58.9562 -61.3175 -57.987 -177.5038 62.2225 59.4954 -60.0214 179.7049 -179.8925 0.0712 0.0104 179.9741 179.9005 1.5863 -0.0024 -178.3165 -0.0125 -179.9757 179.9247 -0.0386 0.0066 -179.872 -179.9305 0.1909 90.0936 -89.9379 -89.9693 89.9993 -0.0035 178.37 179.9702 -1.6563 0.0014 179.8806 -179.9723 -0.0931 -90.0063 148.8474 31.2182 89.9674 -31.1789 -148.8081 179.9868 -0.0167 0.0183 -179.9853 -179.9857 0.0176 -0.0172 179.9862 177.7106 -2.3481 -60.1373 119.804 55.5664 -124.4924 -0.0131 179.9922 179.9904 -0.0043 0.0109 -179.9967 -179.9923 0.0001 0.0069 -179.9899 -179.9985 0.0047 -0.0058 179.991 -179.9982 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 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 41 41 41 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= 70626 LenC2= 11696 LenP2D= 36675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.45D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00180 0.00318 0.00370 0.00392 0.00425 0.00797 0.01722 0.01933 0.01953 0.01991 0.02061 0.02140 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02161 0.02165 0.02172 0.02191 0.02193 0.02225 0.02368 0.02532 0.03627 0.03879 0.04680 0.04918 0.05193 0.05362 0.05455 0.05532 0.05556 0.05622 0.05642 0.06589 0.09625 0.10992 0.13386 0.14112 0.14425 0.14656 0.15832 0.15993 0.15995 0.16000 0.16001 0.16002 0.16003 0.16011 0.16014 0.16032 0.16050 0.16102 0.16158 0.16459 0.16991 0.19948 0.20695 0.22002 0.22014 0.22605 0.23335 0.23484 0.23742 0.24217 0.24872 0.25009 0.25149 0.26091 0.27108 0.29313 0.29553 0.29677 0.30684 0.31985 0.33890 0.33926 0.33972 0.34021 0.34088 0.34190 0.34212 0.34218 0.34242 0.34272 0.34513 0.35032 0.35078 0.35102 0.35202 0.35269 0.35279 0.35331 0.36091 0.36287 0.38919 0.40956 0.42161 0.42684 0.42841 0.43917 0.45378 0.46425 0.46465 0.46490 0.46552 0.46792 0.47263 0.49349 0.50122 0.51131 0.55548 0.88522 RFO step: Lambda=-3.00957933D-08. 1 2 0.00075082 0.00000046 0.00000031 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.79005 2.64737 2.64774 1.88300 2.36478 2.90307 2.92012 2.92370 2.09473 2.09709 2.09987 2.67516 2.67329 2.67088 2.69307 2.82098 2.67929 2.66384 2.89601 2.08880 2.09312 2.08496 2.08778 2.09033 2.09240 2.06784 2.06688 2.07004 2.68792 2.68774 2.87305 2.07947 2.08979 2.66693 2.07099 2.66659 2.07098 2.67257 2.07094 2.67286 2.07089 2.07046 2.06086 1.90687 1.94324 1.91015 1.87016 1.94618 1.89422 1.89772 1.87755 1.90881 1.91129 1.93630 1.93027 1.89941 2.00980 2.16823 2.10512 2.07052 2.10643 2.10624 2.10006 2.09005 2.09291 1.93338 1.93159 1.93438 1.88154 1.89304 1.88826 1.92684 1.95188 1.93713 1.88262 1.87754 1.88521 2.10452 2.06237 2.11569 2.07790 2.12268 2.08247 2.10825 2.08855 2.08595 2.11086 2.11144 2.06088 1.94950 1.92591 1.91534 1.90700 1.86800 1.89654 2.11183 2.08595 2.08497 2.11201 2.08502 2.08575 2.12963 1.94629 2.20721 2.09940 2.08891 2.09483 2.09934 2.08890 2.09490 2.08291 2.10011 2.10016 3.14133 1.03680 -1.04318 -3.13001 0.00260 -0.02554 3.10576 1.09610 -3.09998 -0.99053 -3.02753 -0.94042 1.16902 -0.97269 1.11442 -3.05932 -3.07646 1.12078 -0.97425 1.06777 -1.01818 -3.11320 -1.02216 -3.10811 1.08005 3.13071 1.03444 -1.07219 -0.99465 -3.09092 1.08564 1.09321 -1.00306 -3.10969 3.13132 0.02683 -0.00164 -3.10613 -3.13185 -0.00820 0.00029 3.12394 0.00070 3.10404 -3.14134 -0.03800 0.00159 3.11126 -3.13956 -0.02988 2.55906 -0.58401 -0.58299 2.55713 0.00198 -3.12209 -3.11979 0.03933 -0.00295 -3.11267 3.11879 0.00907 -1.03209 3.12611 1.03668 2.12924 0.00426 -2.08517 3.13850 -0.03530 -0.00166 3.10772 -3.14050 -0.02951 -0.00034 3.11065 -1.85200 1.27874 0.28385 -2.86860 2.33442 -0.81804 0.00194 3.13283 -3.10746 0.02343 0.00207 3.13328 -3.10891 0.02230 -0.00019 3.14106 -3.13104 0.01021 -0.00179 3.14014 -3.13297 0.00897 -0.00003 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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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0.00006 -0.00004 0.00003 -0.00010 0.00007 0.00000 -0.00005 0.00004 0.00002 -0.00004 0.00002 -0.00007 0.00004 0.00005 -0.00001 -0.00003 0.00001 -0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00017 -0.00022 -0.00018 0.00013 0.00006 0.00021 0.00019 0.00023 0.00032 0.00020 0.00025 0.00035 0.00022 0.00021 0.00030 0.00018 0.00034 0.00031 0.00030 0.00036 0.00033 0.00032 0.00035 0.00033 0.00031 0.00051 0.00050 0.00050 0.00049 0.00048 0.00049 0.00052 0.00051 0.00052 -0.00002 -0.00004 0.00005 0.00003 -0.00006 -0.00007 -0.00013 -0.00014 0.00005 0.00008 -0.00015 -0.00013 -0.00008 -0.00018 0.00012 0.00003 0.00005 0.00005 -0.00016 -0.00016 0.00010 0.00011 0.00030 0.00031 0.00000 0.00010 -0.00020 -0.00010 0.00027 0.00031 0.00023 0.00047 0.00050 0.00043 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00008 0.00005 0.00008 0.00005 0.00006 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00004 -0.00009 -0.00009 0.00010 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00004 0.00009 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00002 0.00001 -0.00006 0.00001 0.00007 0.00001 -0.00005 0.00007 0.00003 0.00003 -0.00001 -0.00002 -0.00009 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 -0.00012 0.00012 0.00000 0.00005 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00004 0.00001 -0.00004 -0.00003 -0.00006 0.00008 0.00001 -0.00002 0.00001 -0.00051 0.00002 0.00012 0.00006 0.00016 0.00018 -0.00001 -0.00003 0.00005 -0.00001 -0.00004 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00028 -0.00032 -0.00024 0.00026 0.00025 -0.00017 -0.00055 0.00024 0.00031 0.00017 0.00030 0.00037 0.00023 0.00022 0.00029 0.00015 0.00063 0.00058 0.00056 0.00065 0.00060 0.00058 0.00066 0.00061 0.00059 0.00080 0.00080 0.00080 0.00082 0.00082 0.00082 0.00084 0.00084 0.00084 0.00004 0.00000 0.00005 0.00001 -0.00011 -0.00003 -0.00012 -0.00004 0.00005 0.00009 -0.00006 -0.00001 -0.00008 -0.00012 0.00003 -0.00001 -0.00009 -0.00006 -0.00020 -0.00017 0.00010 0.00001 0.00012 0.00003 0.00000 0.00005 -0.00002 0.00003 0.00011 0.00037 0.00006 0.00013 0.00039 0.00008 0.00007 0.00007 0.00004 0.00003 -0.00006 -0.00008 -0.00002 -0.00005 0.00173 0.00133 0.00145 0.00105 0.00178 0.00138 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00004 0.00005 2.78996 2.64728 2.64784 1.88300 2.36474 2.90308 2.92009 2.92372 2.09474 2.09710 2.09989 2.67519 2.67326 2.67086 2.69311 2.82097 2.67933 2.66380 2.89610 2.08879 2.09311 2.08497 2.08778 2.09032 2.09241 2.06784 2.06692 2.07004 2.68793 2.68775 2.87301 2.07944 2.08975 2.66692 2.07099 2.66658 2.07099 2.67257 2.07094 2.67286 2.07089 2.07046 2.06096 1.90685 1.94325 1.91009 1.87017 1.94625 1.89422 1.89768 1.87762 1.90883 1.91132 1.93629 1.93025 1.89932 2.00986 2.16821 2.10508 2.07055 2.10638 2.10626 2.10005 2.08993 2.09303 1.93338 1.93165 1.93433 1.88155 1.89302 1.88827 1.92687 1.95183 1.93716 1.88263 1.87751 1.88522 2.10452 2.06239 2.11567 2.07794 2.12269 2.08242 2.10823 2.08849 2.08603 2.11087 2.11142 2.06089 1.94898 1.92593 1.91546 1.90706 1.86816 1.89672 2.11182 2.08591 2.08501 2.11201 2.08498 2.08580 2.12968 1.94626 2.20719 2.09939 2.08891 2.09483 2.09933 2.08890 2.09490 2.08293 2.10010 2.10016 3.14105 1.03648 -1.04342 -3.12974 0.00285 -0.02571 3.10521 1.09634 -3.09967 -0.99036 -3.02723 -0.94005 1.16926 -0.97247 1.11470 -3.05917 -3.07583 1.12136 -0.97368 1.06842 -1.01758 -3.11262 -1.02151 -3.10750 1.08064 3.13151 1.03524 -1.07139 -0.99382 -3.09010 1.08646 1.09406 -1.00222 -3.10884 3.13136 0.02683 -0.00159 -3.10612 -3.13196 -0.00823 0.00017 3.12390 0.00075 3.10414 -3.14140 -0.03801 0.00151 3.11114 -3.13953 -0.02990 2.55896 -0.58406 -0.58320 2.55697 0.00208 -3.12208 -3.11967 0.03936 -0.00294 -3.11262 3.11877 0.00909 -1.03199 3.12648 1.03674 2.12937 0.00465 -2.08509 3.13858 -0.03523 -0.00162 3.10775 -3.14056 -0.02959 -0.00036 3.11061 -1.85027 1.28006 0.28530 -2.86755 2.33619 -0.81666 0.00192 3.13281 -3.10748 0.02341 0.00207 3.13326 -3.10889 0.02231 -0.00020 3.14104 -3.13105 0.01018 -0.00177 3.14018 -3.13293 0.00902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.005655 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.900386e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 5 6 18 41 18 5 9 10 22 23 24 11 12 11 13 14 12 13 15 25 26 27 28 29 30 31 32 33 16 17 18 34 35 19 36 20 37 21 38 21 39 40 1.4764 1.4009 1.4011 0.9964 1.2514 1.5362 1.5453 1.5472 1.1085 1.1097 1.1112 1.4156 1.4146 1.4134 1.4251 1.4928 1.4178 1.4096 1.5325 1.1053 1.1076 1.1033 1.1048 1.1062 1.1073 1.0943 1.0937 1.0954 1.4224 1.4223 1.5204 1.1004 1.1059 1.4113 1.0959 1.4111 1.0959 1.4143 1.0959 1.4144 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 18 5 5 5 9 9 10 1 1 1 4 4 23 1 1 11 11 11 13 12 12 13 4 4 4 25 25 26 4 4 4 28 28 29 6 6 7 6 6 8 7 7 8 7 7 16 8 8 8 18 18 34 14 14 19 14 14 20 2 2 3 16 16 21 17 17 21 19 19 20 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 41 9 10 22 10 22 22 4 23 24 23 24 24 11 12 12 13 14 14 13 15 15 25 26 27 26 27 27 28 29 30 29 30 30 7 31 31 8 32 32 8 33 33 16 17 17 18 34 35 34 35 35 19 36 36 20 37 37 3 15 15 21 38 38 21 39 39 20 40 40 118.0784 109.2559 111.3393 109.4435 107.1524 111.5079 108.5306 108.7315 107.5758 109.3666 109.5089 110.942 110.5963 108.8283 115.1533 124.2304 120.6143 118.6319 120.6893 120.6787 120.3245 119.7509 119.9149 110.7747 110.6722 110.832 107.804 108.4633 108.1892 110.3998 111.8346 110.9893 107.8661 107.575 108.0146 120.5802 118.1648 121.22 119.0549 121.6208 119.3165 120.794 119.6649 119.5161 120.9436 120.9767 118.0797 111.6979 110.3464 109.7406 109.2632 107.0287 108.6637 120.9989 119.5159 119.4598 121.0093 119.4631 119.5046 122.0188 111.5144 126.4638 120.2866 119.6856 120.025 120.2833 119.685 120.0291 119.3421 120.3273 120.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 6 5 5 41 41 9 9 9 10 10 10 22 22 22 5 5 5 10 10 10 22 22 22 5 5 5 9 9 9 22 22 22 1 1 12 12 1 1 11 11 13 13 14 14 11 11 14 14 11 11 13 13 13 13 15 15 12 12 15 15 12 12 12 13 13 13 7 7 17 17 7 7 16 16 8 8 34 34 35 35 14 14 36 36 14 14 37 37 16 16 38 38 17 17 39 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 5 6 6 18 18 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 23 24 11 12 3 15 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 31 7 31 8 32 8 32 6 31 6 31 8 33 8 33 16 17 16 17 6 32 6 32 7 33 7 33 18 34 35 18 34 35 19 36 19 36 20 37 20 37 2 3 2 3 2 3 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 179.9847 59.404 -59.7698 -179.3361 0.149 -1.4631 177.9468 62.8019 -177.6157 -56.7534 -173.4646 -53.8821 66.9802 -55.731 63.8515 -175.2863 -176.2683 64.2157 -55.8201 61.1787 -58.3373 -178.3731 -58.5657 -178.0816 61.8825 179.3766 59.269 -61.4318 -56.989 -177.0967 62.2025 62.6365 -57.4712 -178.172 179.4114 1.5371 -0.0939 -177.9683 -179.4417 -0.4697 0.0168 178.9887 0.04 177.8487 -179.9857 -2.177 0.0908 178.2622 -179.8835 -1.7121 146.6231 -33.461 -33.4031 146.5128 0.1135 -178.8825 -178.7507 2.2533 -0.1689 -178.343 178.6935 0.5194 -59.1347 179.1129 59.3975 121.9964 0.244 -119.4715 179.823 -2.0225 -0.0952 178.0593 -179.9376 -1.6909 -0.0193 178.2273 -106.1116 73.2662 16.2635 -164.3586 133.7521 -46.87 0.1112 179.4979 -178.0443 1.3424 0.1186 179.5238 -178.1273 1.2779 -0.0108 179.9694 -179.3955 0.5848 -0.1028 179.917 -179.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:9,10,21,19,20,16,17,13,12,15,11,5,4,8,14,7,6,18,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOO1CCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1;;;s4;s4;s6s7;s6s8;s7s8;s7;s8;s14;s14;s2s3s15;s16;s17;s19s20;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.786132 0.000000 5.453697 2.270358 0.000000 2.418187 7.976699 6.588836 0.000000 1.421509 6.608036 5.357622 1.531120 0.000000 1.370462 5.817976 4.477516 3.632922 2.378159 0.000000 3.658719 5.845458 4.461280 5.884099 4.742557 2.408030 0.000000 3.658736 3.709198 2.839129 5.607256 4.145477 2.407995 2.415979 0.000000 2.929374 9.114941 7.862209 1.530168 2.528388 4.298032 6.523226 6.463170 0.000000 3.761033 8.181108 6.922176 1.527244 2.511709 4.826706 7.087514 6.443224 2.509545 0.000000 2.386906 6.387911 4.897105 4.621512 3.607188 1.390301 1.394873 2.789723 5.167857 5.927195 0.000000 2.387028 4.515939 3.484217 4.263528 2.775826 1.390416 2.789907 1.394882 5.091877 5.139490 2.416156 0.000000 4.150931 4.543902 3.455862 6.297887 4.957632 2.780471 1.394690 1.394984 7.077045 7.309178 2.415843 2.416124 0.000000 4.847839 6.888195 5.483246 7.020113 6.024115 3.732539 1.446713 3.739555 7.569786 8.289641 2.460943 4.236619 2.460934 0.000000 4.886485 2.383574 2.435311 6.573227 5.078778 3.774623 3.782088 1.491401 7.496869 7.162427 4.281124 2.499551 2.500627 4.961020 0.000000 5.599291 7.316456 5.660073 7.513396 6.662333 4.562531 2.461134 4.568294 8.197897 8.711211 3.316310 5.080559 3.315382 1.395031 5.703949 0.000000 5.596538 7.750808 6.618462 7.884608 6.885868 4.561130 2.461361 4.567990 8.218305 9.235529 3.315366 5.079479 3.315864 1.395018 5.704165 2.416066 0.000000 5.597700 1.359157 1.223343 6.918596 5.543059 4.568441 4.575169 2.515134 8.064505 7.282163 5.079180 3.345407 3.346178 5.667216 1.516211 6.091181 6.620151 0.000000 6.856827 8.499368 6.909576 8.746220 7.975029 5.879542 3.739668 5.885054 9.345511 9.980920 4.568564 6.443834 4.567793 2.416228 6.955691 1.394848 2.789851 7.334451 0.000000 6.854651 8.876061 7.714286 9.067165 8.162767 5.878522 3.739855 5.884877 9.363496 10.441740 4.567933 6.443053 4.568184 2.416213 6.955925 2.789727 1.394958 7.779375 2.415980 0.000000 7.404897 9.212180 7.840754 9.453925 8.644201 6.437269 4.236645 6.443136 9.877895 10.779146 5.079890 7.026551 5.079577 2.789932 7.503678 2.415863 2.416067 8.093242 1.394768 1.394887 0.000000 2.636225 8.263031 6.625249 1.097557 2.148989 3.722223 5.708135 5.783573 2.132705 2.147641 4.446202 4.542768 6.278714 6.701590 6.865802 7.020483 7.638165 7.117374 8.190536 8.725835 8.972770 0.000000 2.087462 5.868419 4.480127 2.133773 1.098350 2.521643 4.650054 3.808450 3.457265 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4.781845 8.487644 7.136836 7.270487 8.441016 7.272195 7.042036 5.907948 2.784146 3.490408 1.792400 0.000000 6.267104 5.403665 6.600669 8.656330 7.420875 5.015242 2.749645 4.053136 9.094354 9.880671 4.044061 5.031054 2.763941 2.181783 4.812758 1.095921 3.435499 5.587604 2.171190 3.914679 3.438829 8.554773 7.359334 7.672582 10.024593 9.424134 8.387372 10.776861 9.835526 10.161146 4.560809 6.026390 2.282927 4.385239 5.701419 0.000000 4.639117 8.088553 8.071462 6.791279 6.072351 4.054345 2.749214 5.023907 6.516736 8.294299 2.760092 5.034607 4.054906 2.181119 6.432573 3.435189 1.095916 7.503108 3.914642 2.171509 3.439127 6.731309 6.641276 6.314744 7.261017 6.868674 5.507167 8.931619 8.710639 8.589464 2.302952 6.048856 4.551077 6.591718 6.828940 4.346032 0.000000 8.222513 7.771137 9.091300 10.612331 9.526681 7.103684 4.709068 6.454103 10.861428 11.956724 5.882692 7.359418 5.083194 3.454285 7.220918 2.173606 3.914900 8.055666 1.095892 3.436993 2.179946 10.412675 9.580637 9.824582 11.701582 11.249618 10.008773 12.767040 11.992004 12.297431 6.043195 8.403486 4.547284 6.683168 8.035782 2.493094 5.010525 0.000000 7.051685 9.831251 10.210226 9.143217 8.510587 6.456624 4.709201 7.109168 8.807979 10.672346 5.080202 7.362367 5.891750 3.454118 8.396755 3.914965 2.173418 9.488520 3.436980 1.095868 2.180109 8.957839 9.031108 8.803268 9.431023 9.212019 7.747365 11.240078 11.075425 11.028045 4.572287 8.420139 6.025151 8.311411 8.884023 5.010539 2.493626 4.346432 0.000000 8.549404 9.717769 10.647647 10.829283 9.987874 7.679672 5.445520 7.680352 10.757320 12.307646 6.286487 8.300600 6.292170 3.952723 8.725711 3.444237 3.444180 9.728517 2.182977 2.183149 1.095638 10.593826 10.286645 10.305148 11.465676 11.177332 9.761273 12.979816 12.536121 12.682047 6.060154 9.394061 6.035528 8.360285 9.388948 4.343479 4.343916 2.515874 2.516132 0.000000 6.879571 0.996439 2.396378 8.226593 6.836113 5.938343 6.101042 4.179115 9.367935 8.544147 6.512909 4.775429 4.955066 7.157695 3.282778 7.063889 8.516348 1.968983 8.324642 9.588812 9.511633 8.392313 6.048368 6.860604 10.336735 9.463558 9.361751 9.594180 7.962637 8.573649 7.492329 4.622028 4.977662 3.418290 3.982758 6.156153 8.845678 8.497250 10.608024 10.480916 0.000000 0.3117772 0.1712251 0.1141287 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= 238 239 239 239 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 70626 LenC2= 11625 LenP2D= 36243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.33D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.934689434520 -921.984047668444 -0.049358233923 -922.224762489510 -0.240714821067 -921.297183497561 0.927578991949 -922.281497466196 -0.984313968635 -922.372231220579 -0.090733754383 -922.373263520890 -0.001032300312 -922.373509237681 -0.000245716791 -922.373550064669 -0.000040826987 -922.373554792729 -0.000004728061 -922.373504454845 0.000050337884 -922.373509464929 -0.000005010084 -922.373506867081 0.000002597848 -922.373510066659 -0.000003199578 -922.373510159916 -0.000000093258 -922.373510160770 -0.000000000854 -922.373510160817 -0.000000000047 -922.373510160817 0.000000000000 -922.373510161 18 9.191715884282e+02 -5.263147905540e+03 1.865297364890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57246651e-01 -5.89606096e-01 1.63305954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1 1 1 1 1 1 -0.012666397 0.031148213 -0.001541458 0.004409869 -0.023972801 0.020230911 0.000281389 0.012068253 -0.040262717 0.000623684 0.006623441 0.007274126 0.024725783 -0.000234525 -0.010591695 0.005386941 -0.005352658 0.002100182 0.012711971 -0.001996008 0.002753239 -0.000552030 -0.004108186 -0.000278826 -0.003044721 0.004455792 0.001022254 -0.000475688 -0.003892173 -0.003229635 -0.002652012 0.014301700 -0.000405135 0.001720971 -0.015875441 0.003942879 -0.003165699 -0.009529020 0.001127690 -0.006380349 0.002859520 -0.001433090 0.001915887 -0.006571505 0.005737519 -0.000894177 -0.001083736 -0.013145337 -0.004318965 0.002696870 0.011963413 -0.005202900 0.015119774 0.021327185 -0.004407002 0.000464354 -0.009953648 -0.006656477 0.003050563 0.008104177 -0.013013029 0.004312052 -0.002207160 -0.005463380 -0.000209488 -0.005466226 -0.003002974 -0.007561045 -0.002740293 0.007643656 -0.004155182 0.005768071 0.004231283 0.004878216 -0.002637464 0.004190690 -0.002694593 0.006039902 -0.005363817 0.001353720 0.002663376 0.003234353 0.004522376 -0.002082718 0.000711025 -0.005929380 -0.005487007 0.004531206 -0.002547433 0.005530899 -0.000342611 0.004424885 -0.000833416 0.005832564 0.000096975 0.000514354 -0.004687911 -0.002467183 -0.000436625 -0.002588086 -0.005704294 0.003359502 0.003789050 -0.004857893 0.004190770 0.005435987 -0.002206570 -0.002286937 0.004602258 -0.001081211 0.004138047 -0.002383858 0.000187486 -0.006329101 -0.003933177 0.001944868 0.005280309 -0.006451803 0.002159126 -0.001145771 0.001668497 -0.004637857 -0.010574546 0.040262717 0.008227558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -922.400185917896 -922.400210250181 -0.000024332285 -922.400269929864 -0.000059679684 -922.400266277454 0.000003652411 -922.400272541298 -0.000006263845 -922.400273824994 -0.000001283696 -922.400273973540 -0.000000148546 -922.400273978569 -0.000000005029 -922.400273978821 -0.000000000252 -922.400273978841 -0.000000000020 -922.400273979 10 9.177629479359e+02 -5.210974620939e+03 1.839973441842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817648 -18.786765 -18.773010 -10.045642 -9.963550 -9.948108 -9.926509 -9.925224 -9.918968 -9.917294 -9.907118 -9.906673 -9.906513 -9.906059 -9.904833 -9.904533 -9.902279 -9.900887 -9.900207 -9.887118 -9.877826 -1.022872 -0.963603 -0.942522 -0.791399 -0.772282 -0.735857 -0.724928 -0.695137 -0.674974 -0.661583 -0.651576 -0.618852 -0.613739 -0.574802 -0.564268 -0.547194 -0.523836 -0.520562 -0.504429 -0.480130 -0.458089 -0.448176 -0.438102 -0.429421 -0.423371 -0.420517 -0.414683 -0.404332 -0.394322 -0.388032 -0.379471 -0.377267 -0.373003 -0.363623 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1.17437 0.81385 0.75424 0.46060 0.90209 0.90326 0.79146 -0.11238 -0.13939 0.13672 1.17419 0.81414 0.72406 0.72067 0.93725 0.88446 0.88825 0.20683 0.12275 0.15537 1.17438 0.81400 0.75117 0.56124 0.91057 0.91337 0.78814 0.04636 0.20734 0.22241 1.17438 0.81400 0.75139 0.56013 0.92688 0.89602 0.78895 0.11531 0.13003 0.23011 1.17472 0.81390 0.81261 0.24677 0.84757 0.75172 0.80878 0.07354 0.13361 0.12920 1.17442 0.81412 0.75435 0.52834 0.92158 0.90172 0.78070 0.08993 0.04816 0.22730 1.17442 0.81412 0.75442 0.52881 0.90953 0.91527 0.77914 -0.01373 0.15824 0.21945 1.17442 0.81416 0.75548 0.53123 0.92967 0.89464 0.77728 0.13570 0.02742 0.20080 0.51424 0.26760 0.51455 0.26863 0.51336 0.29007 0.51136 0.27672 0.50987 0.29266 0.50914 0.24604 0.51041 0.26739 0.51089 0.27345 0.50964 0.28459 0.51221 0.22285 0.51240 0.20176 0.51636 0.23723 0.50973 0.24605 0.50518 0.24782 0.51686 0.24309 0.51659 0.24228 0.51622 0.25862 0.51620 0.25822 0.51593 0.25491 0.47319 0.15006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H H H -0.281080 -0.405316 -0.240631 -0.093942 -0.276439 0.381372 0.404864 0.498454 -0.692335 -0.697856 -0.589454 -0.522345 -0.638436 0.315179 -0.627970 -0.388974 -0.387225 0.207594 -0.240614 -0.239657 -0.240823 0.218159 0.216827 0.196566 0.211920 0.197466 0.244815 0.222195 0.215662 0.205774 0.264940 0.285847 0.246402 0.244220 0.246995 0.240054 0.241139 0.225159 0.225576 0.229161 0.376755 0.00000 5.02104734e-02 -2.32746752e-01 2.60872591e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1276 -0.5916 0.0663 0.6088 -113.4448 -113.9814 -124.2583 3.1596 0.7561 3.6166 3.7834 3.2467 -7.0301 3.1596 0.7561 3.6166 -100.8848 -41.5792 9.1828 -35.4689 45.0288 -5.7765 0.5455 -31.6201 -9.9376 -7.3402 -7464.8788 -3660.8535 -343.7904 67.5194 127.9190 -125.7884 60.2431 27.9259 -66.3015 -1963.1735 -1435.8751 -617.6794 -25.2852 -67.9880 -22.6514 0 -922.400274 9.628E-9 1.32E-5 2.8128352,2.4138616,-5.2266968,2.3491042,0.5621087,2.6888236 C01 [X(C18H20O3)] 0.0502105 -0.2327468 0.0260873 @ 0.000014265 -0.000049656 0.000013401 -0.000038211 -0.000019663 -0.000017378 -0.000024792 0.000005128 0.000004309 0.000003581 0.000013008 0.000010611 -0.000037308 0.000027179 -0.000008367 0.000026444 0.000023756 -0.000001633 0.000000349 0.000009801 -0.000007734 -0.000026061 -0.000000254 -0.000028598 0.000008775 -0.000008103 0.000000013 -0.000001090 -0.000011125 -0.000005025 -0.000010177 0.000001801 -0.000002026 -0.000005930 0.000003760 -0.000000313 0.000018780 -0.000017330 0.000003338 0.000005864 0.000002135 0.000001731 -0.000007727 -0.000030152 0.000038319 -0.000013598 -0.000004178 -0.000006026 -0.000005804 0.000013062 0.000001473 0.000058473 0.000041567 0.000018021 0.000001523 0.000002944 -0.000000740 0.000001989 0.000001176 -0.000002516 0.000004899 0.000001968 0.000001555 0.000003823 -0.000003596 -0.000005237 0.000004169 -0.000007916 0.000003988 0.000004891 -0.000004959 0.000002718 -0.000002672 -0.000001781 -0.000001221 0.000002143 0.000001721 -0.000000437 -0.000002665 -0.000002386 -0.000001102 0.000004595 -0.000001740 0.000006213 -0.000003011 0.000001065 -0.000001424 0.000002803 -0.000004666 0.000000319 -0.000003316 0.000000217 -0.000000121 0.000008809 -0.000000826 -0.000006597 -0.000006079 0.000008251 0.000000124 0.000003728 0.000003732 -0.000004213 -0.000001174 -0.000004085 -0.000003507 0.000004852 0.000002347 0.000001988 0.000005816 -0.000003271 0.000000077 -0.000001230 0.000003498 -0.000000811 0.000000196 0.000002082 -0.000000085 0.000000196 0.000003368 -0.000002339 -0.000000120 0.000002121 -0.000000751 264.19079999999985 AuxInfo=1/0/N:9,10,21,19,20,16,17,13,12,15,11,5,4,8,14,7,6,18,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOO1CCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1;;;s4;s4;s6s7;s6s8;s7s8;s7;s8;s14;s14;s2s3s15;s16;s17;s19s20;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000043836 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:9,10,21,19,20,16,17,13,12,15,11,5,4,8,14,7,6,18,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOO1CCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1;;;s4;s4;s6s7;s6s8;s7s8;s7;s8;s14;s14;s2s3s15;s16;s17;s19s20;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19748.inp" -scrdir="/scratch/" chk=000043836-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 000043836 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 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 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000027 0.050416 0.015449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.826244e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1530.8379411535 250 584 250 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:9,10,21,19,20,16,17,13,12,15,11,5,4,8,14,7,6,18,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOO1CCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1;;;s4;s4;s6s7;s6s8;s7s8;s7;s8;s14;s14;s2s3s15;s16;s17;s19s20;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.468003 0.000000 5.233207 2.321283 0.000000 2.430988 8.024985 6.273364 0.000000 1.476433 6.563458 4.875945 1.536240 0.000000 1.400928 5.396201 4.516334 3.748546 2.467698 0.000000 3.691618 5.342376 5.501281 6.121337 4.922692 2.457117 0.000000 3.756058 3.394244 3.198094 5.814152 4.311522 2.441220 2.464747 0.000000 2.945282 9.045872 7.359822 1.545261 2.544708 4.246238 6.414313 6.425109 0.000000 3.798053 8.478900 6.472821 1.547158 2.517161 4.972531 7.416091 6.715972 2.556281 0.000000 2.377497 5.875738 5.501568 4.797512 3.735496 1.415632 1.413369 2.824201 5.062982 6.166407 0.000000 2.488662 4.200818 3.219399 4.404577 2.894683 1.414643 2.855091 1.417819 5.080774 5.309233 2.458641 0.000000 4.214277 4.107495 4.475258 6.535153 5.137910 2.816633 1.425114 1.409645 6.988364 7.636932 2.441087 2.452653 0.000000 4.901191 6.380244 6.866426 7.309953 6.247318 3.827017 1.492799 3.831834 7.461734 8.691024 2.525817 4.347887 2.535804 0.000000 5.040502 2.416002 2.477676 6.812145 5.275940 3.846991 3.865862 1.532503 7.512919 7.464872 4.356513 2.552490 2.547624 5.081983 0.000000 6.104358 6.293226 7.243978 8.517180 7.386019 4.944618 2.536777 4.417732 8.790183 9.843508 3.757408 5.222704 3.033845 1.422385 5.395039 0.000000 5.216024 7.743579 8.037404 7.498071 6.651881 4.417712 2.537110 4.951294 7.387606 8.974821 3.028429 5.225249 3.767809 1.422290 6.279932 2.439380 0.000000 5.417045 1.401123 1.251387 6.873469 5.386083 4.418193 4.827012 2.526434 7.838300 7.301534 5.132000 3.091326 3.625480 6.079558 1.520355 6.301619 7.336869 0.000000 7.298713 7.567015 8.636894 9.686446 8.644296 6.225882 3.835116 5.814850 9.858917 11.068081 4.943159 6.603640 4.418325 2.466286 6.748588 1.411276 2.819054 7.666790 0.000000 6.572485 8.811089 9.312839 8.802164 8.024945 5.815442 3.835230 6.230376 8.630040 10.301732 4.413547 6.605518 4.951807 2.466173 7.475882 2.819137 1.411096 8.538840 2.441546 0.000000 7.507299 8.741411 9.585694 9.820734 8.932715 6.599899 4.349882 6.601302 9.795196 11.282544 5.215673 7.204964 5.222037 2.857085 7.685238 2.450514 2.450450 8.690515 1.414261 1.414416 0.000000 2.599127 8.237555 6.656769 1.108481 2.143170 3.936087 6.155277 6.124805 2.169173 2.173457 4.799155 4.764021 6.707662 7.235401 7.222586 8.396151 7.391293 7.210419 9.506222 8.629721 9.617674 0.000000 2.120852 5.904005 4.157831 2.193220 1.109732 2.752398 5.109064 4.189065 3.514641 2.722547 4.065805 2.837609 5.141826 6.484229 4.988551 7.474121 7.077822 4.800254 8.781686 8.445967 9.219955 2.516968 0.000000 2.123773 6.522861 4.703696 2.189942 1.111205 2.757867 5.124727 4.199991 2.776572 2.826249 4.077067 2.842702 5.157649 6.501668 4.987202 7.653508 6.920644 5.225239 8.937887 8.318118 9.238325 3.079057 1.806165 0.000000 3.914866 10.058931 8.341797 2.195743 3.506952 5.262430 7.375535 7.498088 1.105346 2.824625 5.994504 6.146945 8.025641 8.343328 8.597303 9.678363 8.167556 8.870088 10.688791 9.340852 10.544482 2.506402 4.363022 3.810983 0.000000 3.415590 9.104696 7.316744 2.196160 2.838650 4.534152 6.696180 6.464163 1.107631 2.801324 5.440731 5.157692 7.125964 7.803164 7.417484 9.142137 7.757089 7.815557 10.243846 9.027955 10.200502 3.097295 3.837766 2.617008 1.788109 0.000000 2.579572 8.953651 7.490934 2.194937 2.772409 3.794062 5.706115 6.086597 1.103311 3.518103 4.349472 4.841717 6.444800 6.621559 7.316541 7.985903 6.420204 7.799998 8.979579 7.618957 8.825739 2.527874 3.809946 3.071935 1.792076 1.790834 0.000000 4.611314 9.552498 7.557118 2.192241 3.484560 5.883608 8.291068 7.758139 2.785863 1.104805 6.982313 6.343820 8.616295 9.495595 8.554823 10.681759 9.668586 8.394542 11.855594 10.949904 11.984881 2.531997 3.748755 3.829344 2.601635 3.113018 3.810286 0.000000 4.098048 8.014133 6.000320 2.211402 2.780877 5.132505 7.546031 6.666505 3.527877 1.106152 6.372817 5.308063 7.656581 8.859991 7.304447 9.906692 9.286166 6.922712 11.167694 10.619769 11.498708 2.520752 2.521957 3.215175 3.828221 3.834996 4.378642 1.787182 0.000000 4.165446 8.473330 6.347324 2.201577 2.786161 5.201717 7.646923 6.714262 2.837430 1.107252 6.472293 5.344785 7.735132 8.979230 7.317507 10.145088 9.288976 7.210338 11.403987 10.648377 11.639190 3.103045 3.071814 2.641312 3.220173 2.630547 3.837596 1.784758 1.790847 0.000000 2.545900 6.897808 6.485729 4.770443 4.019946 2.159572 2.190496 3.917583 4.856561 6.251555 1.094254 3.434575 3.445810 2.764746 5.450015 4.067901 2.786803 6.181346 5.041645 4.077010 5.053063 4.615100 4.479883 4.503686 5.659620 5.379438 3.999544 6.932681 6.546647 6.670326 0.000000 2.785410 4.193242 2.633659 4.117104 2.592721 2.195436 3.948621 2.173725 4.948307 4.731768 3.458251 1.093748 3.437012 5.441386 2.740226 6.286069 6.298772 2.910047 7.676733 7.687004 8.298432 4.619131 2.345837 2.354607 6.000338 4.916762 4.948993 5.817157 4.645180 4.646751 4.344708 0.000000 5.309274 4.057393 4.917761 7.623963 6.209872 3.911764 2.185438 2.169918 8.064001 8.697784 3.434962 3.441202 1.095417 2.749248 2.739418 2.763997 4.053269 3.868396 4.052410 5.022368 5.029494 7.797239 6.171170 6.180185 9.105366 8.165895 7.503766 9.691116 8.688278 8.762587 4.358323 4.334067 0.000000 5.907477 2.434162 3.317699 7.820562 6.287259 4.615980 4.048479 2.175353 8.467810 8.535807 4.847175 3.460769 2.625015 5.016614 1.100409 5.070654 6.280589 2.150874 6.336610 7.342122 7.373408 8.186464 6.022348 6.021986 9.556193 8.382913 8.188182 9.619674 8.378985 8.402968 5.926533 3.804863 2.352093 0.000000 5.236343 3.206848 2.715372 6.802828 5.294458 4.173065 4.486147 2.171716 7.393364 7.349734 4.834604 2.846763 3.261098 5.734416 1.105867 6.180736 6.803934 2.125834 7.510509 8.032163 8.348865 7.369004 5.117384 4.781845 8.487644 7.136836 7.270487 8.441016 7.272195 7.042036 5.907948 2.784146 3.490408 1.792399 0.000000 6.267104 5.403665 6.600668 8.656329 7.420875 5.015242 2.749644 4.053136 9.094354 9.880671 4.044061 5.031054 2.763940 2.181783 4.812758 1.095921 3.435499 5.587604 2.171190 3.914679 3.438828 8.554772 7.359334 7.672582 10.024593 9.424133 8.387372 10.776861 9.835526 10.161146 4.560808 6.026390 2.282927 4.385239 5.701419 0.000000 4.639116 8.088553 8.071461 6.791279 6.072351 4.054345 2.749213 5.023907 6.516736 8.294300 2.760092 5.034607 4.054906 2.181119 6.432573 3.435188 1.095916 7.503108 3.914641 2.171509 3.439127 6.731309 6.641276 6.314744 7.261018 6.868673 5.507167 8.931619 8.710639 8.589464 2.302952 6.048855 4.551076 6.591718 6.828939 4.346031 0.000000 8.222513 7.771137 9.091299 10.612331 9.526682 7.103685 4.709068 6.454104 10.861428 11.956725 5.882692 7.359418 5.083194 3.454285 7.220918 2.173606 3.914901 8.055666 1.095893 3.436993 2.179946 10.412675 9.580638 9.824583 11.701583 11.249618 10.008773 12.767040 11.992005 12.297431 6.043195 8.403486 4.547284 6.683168 8.035781 2.493095 5.010525 0.000000 7.051684 9.831251 10.210226 9.143217 8.510587 6.456625 4.709202 7.109168 8.807978 10.672346 5.080202 7.362368 5.891750 3.454119 8.396756 3.914966 2.173418 9.488521 3.436980 1.095869 2.180110 8.957839 9.031108 8.803268 9.431023 9.212018 7.747364 11.240078 11.075425 11.028045 4.572287 8.420139 6.025151 8.311411 8.884022 5.010539 2.493626 4.346433 0.000000 8.549403 9.717768 10.647646 10.829282 9.987874 7.679672 5.445520 7.680352 10.757319 12.307646 6.286487 8.300600 6.292170 3.952723 8.725710 3.444236 3.444179 9.728517 2.182976 2.183149 1.095638 10.593826 10.286645 10.305148 11.465675 11.177332 9.761272 12.979816 12.536121 12.682047 6.060154 9.394060 6.035527 8.360284 9.388947 4.343479 4.343915 2.515873 2.516132 0.000000 6.879571 0.996439 2.396377 8.226593 6.836113 5.938342 6.101042 4.179115 9.367935 8.544147 6.512909 4.775429 4.955066 7.157695 3.282778 7.063889 8.516348 1.968982 8.324642 9.588812 9.511633 8.392313 6.048368 6.860605 10.336735 9.463557 9.361751 9.594180 7.962637 8.573649 7.492329 4.622028 4.977662 3.418290 3.982757 6.156153 8.845677 8.497251 10.608025 10.480915 0.000000 C18H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:9,10,21,19,20,16,17,13,12,15,11,5,4,8,14,7,6,18,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:41OOO1CCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s1;;;s4;s4;s6s7;s6s8;s7s8;s7;s8;s14;s14;s2s3s15;s16;s17;s19s20;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s12;s13;s15;s15;s16;s17;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3117772 0.1712251 0.1141287 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= 70626 LenC2= 11625 LenP2D= 36243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.33D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.995360072858 -922.030859806521 -0.035499733663 -922.252741922964 -0.221882116443 -921.317412721516 0.935329201448 -922.307339788667 -0.989927067151 -922.398638319060 -0.091298530393 -922.400001414015 -0.001363094955 -922.400267923348 -0.000266509333 -922.400315363402 -0.000047440054 -922.400321688119 -0.000006324717 -922.400268783348 0.000052904771 -922.400268794998 -0.000000011650 -922.400269015397 -0.000000220399 -922.400269108038 -0.000000092641 -922.400269142112 -0.000000034074 -922.400269143004 -0.000000000892 -922.400269143127 -0.000000000123 -922.400269143096 0.000000000031 -922.400269143 18 9.177629680845e+02 -5.210974652906e+03 1.839973474525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129597. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 5.61D+02 1.11D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.73D+02 3.06D+00. 123 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.31D-01 5.58D-02. 123 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.56D-04 1.19D-03. 78 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.10D-08 1.96D-05. 9 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.33D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 9.53D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.651 -13.677 224.409 -6.784 -4.599 119.183 511.159 -9.745 413.254 -20.923 -3.745 198.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3414.700S 2017-05-11T17:23:42.000+02:00 -18.81764 -18.78677 -18.77301 -10.04564 -9.96355 -9.94811 -9.92651 -9.92523 -9.91897 -9.91729 -9.90712 -9.90667 -9.90651 -9.90606 -9.90483 -9.90453 -9.90229 -9.90089 -9.90021 -9.88712 -9.87783 -1.02287 -0.96360 -0.94252 -0.79140 -0.77228 -0.73586 -0.72493 -0.69514 -0.67497 -0.66158 -0.65158 -0.61885 -0.61374 -0.57480 -0.56427 -0.54719 -0.52384 -0.52056 -0.50443 -0.48013 -0.45809 -0.44818 -0.43810 -0.42942 -0.42337 -0.42052 -0.41468 -0.40433 -0.39432 -0.38803 -0.37947 -0.37727 -0.37300 -0.36362 -0.35747 -0.34915 -0.34440 -0.33689 -0.33346 -0.32843 -0.32472 -0.32036 -0.30673 -0.29958 -0.29546 -0.29345 -0.28890 -0.28200 -0.27378 -0.27279 -0.24565 -0.23683 -0.22605 -0.20399 -0.19191 -0.06334 -0.05882 -0.03818 -0.02734 -0.00586 0.03343 0.05613 0.08178 0.08544 0.09145 0.09940 0.10234 0.11330 0.11586 0.11748 0.12174 0.12837 0.13307 0.13345 0.14164 0.14463 0.15324 0.15450 0.15873 0.16384 0.17084 0.17393 0.18304 0.18440 0.19025 0.19677 0.20103 0.20634 0.21228 0.21728 0.21836 0.21967 0.22603 0.23859 0.24171 0.24563 0.26004 0.26765 0.27452 0.27911 0.28301 0.28817 0.28964 0.29464 0.29729 0.30560 0.31711 0.32336 0.32481 0.33004 0.33545 0.34069 0.34566 0.34743 0.35502 0.36244 0.36892 0.37140 0.37459 0.38286 0.38484 0.38897 0.39413 0.39548 0.40619 0.41259 0.41680 0.41817 0.42558 0.43012 0.43504 0.44129 0.45277 0.45455 0.46258 0.47071 0.48674 0.48865 0.49599 0.50313 0.51086 0.52668 0.54219 0.54564 0.55832 0.58544 0.58829 0.61001 0.61185 0.62021 0.63045 0.63897 0.64228 0.66288 0.66739 0.68431 0.69381 0.69778 0.73907 0.77331 0.78345 0.79935 0.80254 0.80849 0.83757 0.84608 0.85531 0.88082 0.89902 0.90970 0.93369 0.93993 0.94463 0.94820 0.96376 0.96623 0.97740 0.99804 1.00113 1.03786 1.04400 1.04569 1.05019 1.05978 1.08818 1.10020 1.11412 1.12655 1.12971 1.13705 1.14769 1.16680 1.17977 1.20455 1.22617 1.24072 1.26093 1.26813 1.28456 1.31790 1.33003 1.36589 1.37179 1.47724 1.48552 1.58372 1.65594 1.82062 22.27004 22.41238 22.44418 22.48884 22.54798 22.55594 22.56343 22.60053 22.61839 22.63276 22.63876 22.66954 22.68039 22.69369 22.71597 22.72904 22.77580 22.80854 41.44066 41.51179 41.57586 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 H H H H H H -0.281098 -0.405333 -0.240654 -0.093893 -0.276531 0.381499 0.404924 0.498415 -0.692417 -0.697777 -0.589494 -0.522416 -0.638517 0.315270 -0.628022 -0.389026 -0.387217 0.207652 -0.240582 -0.239682 -0.240832 0.218162 0.216838 0.196589 0.211929 0.197487 0.244841 0.222166 0.215647 0.205750 0.264955 0.285852 0.246442 0.244227 0.247016 0.240058 0.241137 0.225139 0.225584 0.229157 0.376756 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 O O O C C C C C C C C C C C C C C C C C C -0.281098 -0.028577 -0.240654 0.124269 0.136895 0.381499 0.404924 0.498415 -0.038160 -0.054215 -0.324538 -0.236564 -0.392075 0.315270 -0.136779 -0.148968 -0.146080 0.207652 -0.015443 -0.014098 -0.011675 0.00000 -4.76135879e-02 2.30836136e-01 4.27795354e-02 2.99650985e+02 -1.36766644e+01 2.24409492e+02 -6.78397968e+00 -4.59862516e+00 1.19182915e+02 -8.0331 -1.8969 -0.0009 -0.0002 0.0007 4.7209 19.6839 28.5655 32.3501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5702 28.5491 32.3275 40.5238 49.9348 57.0463 75.1601 101.6755 113.3981 142.3537 191.2184 192.1539 217.2974 220.7433 230.0373 239.1449 250.1190 299.1955 327.6587 374.5792 388.6730 402.4660 406.6527 430.3012 459.7497 489.2395 536.7157 545.5636 566.1731 592.6808 609.2851 618.9527 636.2175 658.4500 700.2413 703.5802 734.4522 771.3004 831.2860 832.6697 845.4580 851.7123 877.4275 890.8384 893.2317 914.7279 921.4069 922.8354 937.5174 940.8914 961.3526 970.9287 974.0315 981.3087 990.3591 994.0389 1012.8831 1029.4349 1061.2761 1081.4826 1084.5457 1137.1518 1149.3712 1163.5689 1173.3115 1182.3165 1191.1945 1193.9829 1209.0546 1239.2565 1267.7634 1288.1262 1296.1489 1314.6560 1321.4057 1330.5693 1345.8940 1371.8826 1373.9810 1377.7207 1387.0805 1397.3166 1426.1920 1447.3471 1452.2142 1459.1750 1464.7005 1468.2094 1478.9199 1481.0361 1489.2123 1495.1260 1581.5138 1595.9024 1612.9072 1615.1022 1658.6305 2944.0461 2971.8644 2975.4620 2990.5202 3014.4484 3014.6075 3062.5380 3070.2872 3078.3561 3093.8195 3104.4038 3122.6819 3127.8404 3138.8474 3141.9518 3149.2292 3159.1184 3163.7250 3165.0300 3504.0799 5.9037 5.5645 4.9143 2.8207 4.1919 4.3145 4.8406 4.6090 4.4722 2.7427 1.4776 1.5491 4.4897 4.9653 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