Gaussian 09 GINC-KIMIK2025 CBGUSER 000270796 EM64L-G09RevD.01 16-Mar-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 272.21279999999985 0 1 AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10993.inp" -scrdir="/scratch/" chk=000270796.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 000270796 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 16 16 12 12 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 10 41 20 42 4 5 9 6 10 7 12 8 14 8 13 15 11 16 23 24 19 20 25 26 27 17 28 29 30 31 18 32 21 33 18 34 35 22 36 37 38 22 39 40 1.4402 0.9786 1.4392 0.9789 1.433 1.3837 1.4854 1.3833 1.5096 1.4404 1.4936 1.4416 1.4955 1.4181 1.4325 1.4327 1.4068 1.4058 1.1061 1.1086 1.4036 1.507 1.0978 1.1101 1.0986 1.3714 1.0931 1.1059 1.0991 1.0983 1.3716 1.0923 1.3951 1.0894 1.4236 1.0885 1.0885 1.3957 1.0893 1.1099 1.1058 1.3994 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 20 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 11 1 1 1 4 4 23 9 9 19 5 5 5 25 25 26 7 7 17 6 6 6 29 29 30 8 8 18 9 9 21 13 13 18 15 15 17 11 11 22 2 2 2 11 11 37 16 16 22 19 19 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 22 22 22 41 42 5 9 9 6 10 10 7 12 12 8 14 14 8 13 13 7 15 15 11 16 16 4 23 24 23 24 24 19 20 20 25 26 27 26 27 27 17 28 28 29 30 31 30 31 31 18 32 32 21 33 33 18 34 34 17 35 35 22 36 36 11 37 38 37 38 38 22 39 39 21 40 40 109.9269 110.37 121.075 119.1387 119.7819 120.3134 119.363 120.3215 119.4542 119.9895 120.5467 119.7617 120.4805 119.755 119.6419 121.5519 118.8062 119.7358 121.6085 118.6548 121.8179 118.5554 119.6267 111.6495 107.6961 102.8166 113.5004 111.9687 108.5816 119.4761 121.4849 119.0234 113.5577 109.9176 111.8947 107.0315 107.2804 106.8193 121.2448 118.1781 120.577 111.4042 110.9417 113.1344 107.0873 106.5879 107.3673 121.2789 118.3331 120.3878 120.4086 119.4371 120.1538 119.9806 121.0352 118.9842 120.0338 121.0114 118.9549 120.5914 119.836 119.5724 110.698 102.4236 108.624 113.2862 112.1882 109.1105 119.9918 120.0062 120.0019 119.8958 120.0712 120.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 41 41 41 42 42 42 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 6 6 6 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 13 13 5 5 8 8 6 6 7 7 3 3 16 16 3 3 11 11 9 9 20 20 9 9 9 19 19 19 7 7 28 28 8 8 32 32 9 9 33 33 13 13 34 34 11 11 36 36 16 16 39 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 10 10 10 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 8 8 8 8 13 13 13 13 15 15 15 15 11 11 11 11 16 16 16 16 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 22 4 23 24 11 37 38 6 10 6 10 7 12 7 12 11 16 11 16 8 14 8 14 1 23 24 1 23 24 8 13 8 13 25 26 27 25 26 27 7 15 7 15 29 30 31 29 30 31 6 15 6 15 17 28 17 28 18 32 18 32 19 20 19 20 21 33 21 33 22 36 22 36 2 37 38 2 37 38 18 34 18 34 17 35 17 35 22 39 22 39 15 35 15 35 21 40 21 40 19 40 19 40 50.8921 -74.3459 171.096 -53.4835 -174.5456 70.1133 1.5948 -177.8725 -177.6324 2.9003 -1.1786 177.6972 178.0437 -3.0806 -99.0088 80.8728 81.7538 -98.3646 -0.8223 179.7815 178.6399 -0.7563 -116.4032 5.5489 128.9217 64.1295 -173.9184 -50.5455 0.036 -179.9252 -178.8334 1.2055 171.4356 -68.7072 49.8026 -9.7012 110.1561 -131.3341 -0.3069 -179.9576 179.0937 -0.557 -39.3331 79.8713 -159.394 141.2707 -99.5249 21.2097 0.7066 -179.6323 -179.3311 0.3299 179.848 -0.2149 -0.1135 179.8236 179.328 -0.7825 -0.3264 179.5631 178.724 -2.7251 -1.1564 177.3945 -179.188 1.054 0.6962 -179.0618 0.7766 -179.0297 -177.8101 2.3836 -100.2921 14.1005 138.1882 78.2652 -167.3422 -43.2545 -0.1208 179.8977 179.9436 -0.0379 0.0951 -179.9105 -179.7921 0.2023 0.1599 -179.9819 179.9161 -0.2257 0.1313 -179.8632 -179.8868 0.1187 0.0777 -179.9505 179.8845 -0.1437 -0.5486 179.4795 179.5932 -0.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13413 LenP2D= 43142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.24D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00280 0.00406 0.00755 0.00886 0.01128 0.01243 0.01468 0.01495 0.01512 0.01637 0.01665 0.01675 0.01702 0.01822 0.01933 0.01950 0.01972 0.02012 0.02055 0.02079 0.02090 0.02104 0.02114 0.02117 0.02124 0.02141 0.02160 0.02181 0.02284 0.03663 0.05896 0.06478 0.07023 0.07121 0.07199 0.07252 0.07283 0.07319 0.11784 0.12018 0.13629 0.14208 0.14593 0.15884 0.15904 0.15954 0.15993 0.15999 0.15999 0.16000 0.16000 0.16002 0.16015 0.16022 0.16058 0.16112 0.16160 0.16608 0.21987 0.21997 0.22227 0.22318 0.22626 0.22909 0.24416 0.24505 0.24556 0.24957 0.24964 0.25005 0.25035 0.25811 0.27091 0.29792 0.31101 0.31474 0.32400 0.32619 0.32695 0.32846 0.32937 0.32996 0.33075 0.33209 0.33672 0.33802 0.33885 0.33926 0.34227 0.34322 0.34631 0.34703 0.34878 0.34911 0.34934 0.34984 0.34989 0.35009 0.36292 0.38153 0.38615 0.39345 0.39660 0.40418 0.41315 0.41441 0.42393 0.42856 0.43847 0.45008 0.45727 0.45879 0.47629 0.48559 0.48647 0.49599 0.49931 0.51642 0.52030 RFO step: Lambda=-1.55320668D-07. 1 2 3 0.00163197 0.00000225 0.00000000 0.00000204 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.80579 1.87333 2.80674 1.87444 2.74220 2.65777 2.85075 2.66110 2.87872 2.73154 2.87032 2.72952 2.87458 2.73835 2.71304 2.71421 2.69778 2.68241 2.08853 2.08123 2.68206 2.87003 2.08977 2.08995 2.07875 2.63913 2.06690 2.07635 2.09319 2.08912 2.63873 2.06739 2.67092 2.07307 2.69811 2.07053 2.07057 2.66863 2.07511 2.08039 2.09766 2.67001 2.07060 2.07012 1.88396 1.88683 2.11426 2.06789 2.10008 2.10555 2.07721 2.10037 2.07453 2.12229 2.08633 2.07966 2.11649 2.08700 2.09662 2.11685 2.06971 2.09390 2.11996 2.06925 2.13511 2.07452 2.07340 1.98088 1.91274 1.80497 1.93063 1.94373 1.88512 2.08252 2.12462 2.07584 1.94433 1.93276 1.94535 1.88487 1.88257 1.87103 2.11988 2.08184 2.08140 1.95270 1.94732 1.93407 1.89655 1.86035 1.86877 2.12006 2.08240 2.08068 2.11854 2.07340 2.09099 2.09394 2.09713 2.09212 2.09353 2.09736 2.09229 2.11869 2.07654 2.08790 1.96159 1.80910 1.91171 1.95335 1.92154 1.90301 2.09046 2.09390 2.09881 2.08262 2.09959 2.10096 1.03277 -1.13517 3.14125 -0.92432 -3.03677 1.21746 0.03054 -3.10004 -3.06423 0.08838 0.02296 -3.12782 3.11687 -0.03390 -1.64081 1.48205 1.54721 -1.61312 -0.05805 3.07464 3.07238 -0.07811 -1.82243 0.33578 2.43237 1.33014 -2.79483 -0.69824 -0.04750 3.09783 3.10309 -0.03477 2.25320 -1.93187 0.14945 -0.89764 1.20047 -3.00138 0.03296 -3.09511 -3.09989 0.05523 -0.19295 1.93603 -2.26651 2.93970 -1.21450 0.86615 0.01998 -3.13474 -3.12525 0.00321 3.13793 -0.01556 0.00002 3.12971 3.12405 -0.00717 -0.00420 -3.13543 3.10917 -0.05436 -0.01370 3.10595 -3.12231 0.04362 0.00123 -3.11604 0.01580 -3.11473 -3.10447 0.04818 -1.50246 0.52502 2.64449 1.61728 -2.63843 -0.51896 -0.00240 3.13586 -3.13210 0.00616 0.00188 -3.13634 3.13311 -0.00511 0.00961 -3.13708 3.12663 -0.02006 0.00147 3.13970 -3.13680 0.00142 -0.00499 -3.13991 3.12547 -0.00945 -0.00771 3.12720 3.13899 -0.00928 0.00001 0.00002 0.00002 0.00002 0.00011 -0.00009 0.00002 0.00001 0.00004 0.00006 -0.00001 0.00004 0.00000 -0.00004 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00000 0.00001 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00020 0.00002 0.00001 0.00008 -0.00008 -0.00008 0.00004 0.00004 0.00000 -0.00009 0.00008 -0.00002 0.00023 -0.00020 0.00000 -0.00006 0.00006 0.00009 -0.00014 0.00005 -0.00003 0.00003 0.00001 -0.00003 -0.00015 0.00027 -0.00011 0.00010 -0.00007 -0.00003 -0.00002 0.00006 0.00003 0.00001 -0.00006 -0.00007 0.00003 0.00006 -0.00006 -0.00002 0.00008 0.00006 -0.00007 0.00010 -0.00013 0.00010 -0.00006 -0.00006 -0.00001 0.00007 0.00002 0.00001 -0.00002 -0.00001 0.00011 -0.00010 0.00002 0.00007 -0.00009 0.00002 0.00002 -0.00004 0.00023 0.00003 -0.00002 -0.00001 -0.00017 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00163 -0.00135 -0.00134 -0.00068 -0.00081 -0.00075 -0.00037 0.00008 -0.00041 0.00005 0.00028 0.00002 0.00032 0.00007 0.00038 0.00059 0.00033 0.00055 0.00022 0.00099 -0.00024 0.00053 -0.00053 -0.00083 -0.00093 -0.00007 -0.00037 -0.00047 -0.00005 -0.00016 0.00020 0.00009 0.00006 0.00000 0.00004 -0.00020 -0.00026 -0.00021 0.00001 0.00010 -0.00075 -0.00066 -0.00052 -0.00069 -0.00075 0.00026 0.00009 0.00003 -0.00009 -0.00018 0.00001 -0.00007 0.00010 0.00004 -0.00001 -0.00007 0.00004 0.00003 0.00012 0.00012 -0.00015 0.00015 -0.00036 -0.00007 0.00021 -0.00008 0.00042 0.00013 0.00012 -0.00005 -0.00017 -0.00033 0.00129 0.00146 0.00127 0.00158 0.00176 0.00157 0.00005 -0.00004 0.00011 0.00001 -0.00009 -0.00010 -0.00008 -0.00009 -0.00022 -0.00030 0.00007 0.00000 0.00000 0.00001 0.00009 0.00010 0.00009 -0.00002 0.00025 0.00015 -0.00003 0.00007 0.00004 0.00014 0.00015 0.00003 0.00025 0.00003 0.00024 -0.00023 0.00003 0.00004 0.00000 0.00016 -0.00006 0.00010 -0.00002 -0.00017 0.00013 0.00009 0.00012 -0.00007 -0.00005 0.00007 -0.00006 -0.00011 -0.00006 0.00002 0.00009 -0.00010 -0.00003 0.00002 0.00005 -0.00006 -0.00010 -0.00001 0.00007 0.00001 0.00012 0.00001 0.00001 0.00008 -0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00001 0.00005 -0.00015 0.00002 -0.00009 0.00006 -0.00004 0.00019 -0.00015 0.00001 -0.00031 0.00030 -0.00005 -0.00001 0.00006 0.00000 -0.00002 0.00002 0.00006 -0.00011 0.00005 -0.00004 0.00002 0.00002 0.00009 -0.00030 0.00014 0.00012 -0.00006 0.00000 -0.00004 -0.00007 0.00012 0.00027 0.00001 -0.00018 -0.00004 0.00004 -0.00011 -0.00004 -0.00010 0.00015 -0.00006 0.00000 0.00017 -0.00017 0.00012 -0.00006 -0.00005 -0.00008 0.00014 0.00001 -0.00002 0.00002 0.00001 0.00018 -0.00019 0.00002 0.00017 -0.00020 0.00001 0.00004 -0.00005 0.00018 -0.00012 -0.00008 0.00018 -0.00008 -0.00010 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00003 -0.00374 -0.00374 -0.00368 -0.00146 -0.00169 -0.00149 -0.00015 0.00012 -0.00015 0.00013 0.00015 0.00001 0.00014 0.00000 0.00090 0.00087 0.00091 0.00088 0.00010 0.00064 -0.00018 0.00037 -0.00029 -0.00052 -0.00049 -0.00002 -0.00025 -0.00021 -0.00010 -0.00020 0.00004 -0.00006 0.00367 0.00380 0.00355 0.00353 0.00366 0.00341 -0.00005 0.00007 -0.00058 -0.00047 -0.00256 -0.00282 -0.00278 -0.00201 -0.00228 -0.00223 0.00005 -0.00007 0.00014 0.00003 0.00007 0.00003 -0.00003 -0.00006 -0.00010 -0.00015 0.00001 -0.00004 -0.00051 -0.00009 -0.00048 -0.00006 0.00052 0.00018 0.00050 0.00015 0.00017 -0.00012 -0.00024 -0.00053 0.00306 0.00314 0.00309 0.00347 0.00356 0.00350 -0.00001 -0.00012 0.00002 -0.00009 -0.00005 -0.00005 0.00000 0.00000 -0.00019 -0.00021 0.00016 0.00014 0.00005 0.00005 0.00016 0.00016 0.00014 0.00006 0.00043 0.00035 -0.00013 -0.00005 -0.00011 -0.00003 2.80594 1.87336 2.80699 1.87446 2.74244 2.65754 2.85078 2.66114 2.87873 2.73170 2.87026 2.72962 2.87456 2.73818 2.71316 2.71430 2.69791 2.68234 2.08848 2.08130 2.68201 2.86993 2.08971 2.08997 2.07884 2.63903 2.06687 2.07638 2.09324 2.08906 2.63863 2.06738 2.67098 2.07308 2.69823 2.07053 2.07058 2.66871 2.07511 2.08045 2.09765 2.66996 2.07061 2.07013 1.88401 1.88668 2.11428 2.06780 2.10015 2.10551 2.07740 2.10022 2.07454 2.12198 2.08663 2.07961 2.11648 2.08706 2.09662 2.11683 2.06972 2.09396 2.11985 2.06929 2.13508 2.07454 2.07342 1.98098 1.91244 1.80511 1.93075 1.94367 1.88512 2.08248 2.12455 2.07596 1.94460 1.93277 1.94517 1.88483 1.88261 1.87092 2.11983 2.08174 2.08155 1.95264 1.94732 1.93423 1.89638 1.86047 1.86872 2.12001 2.08232 2.08082 2.11856 2.07337 2.09101 2.09395 2.09731 2.09192 2.09355 2.09753 2.09209 2.11870 2.07658 2.08785 1.96177 1.80898 1.91163 1.95353 1.92146 1.90292 2.09044 2.09391 2.09883 2.08264 2.09954 2.10099 1.02902 -1.13892 3.13757 -0.92578 -3.03846 1.21598 0.03039 -3.09992 -3.06438 0.08851 0.02311 -3.12781 3.11701 -0.03390 -1.63991 1.48292 1.54812 -1.61223 -0.05795 3.07529 3.07221 -0.07774 -1.82272 0.33526 2.43189 1.33013 -2.79508 -0.69845 -0.04760 3.09764 3.10313 -0.03482 2.25687 -1.92807 0.15301 -0.89411 1.20413 -2.99797 0.03291 -3.09504 -3.10047 0.05476 -0.19551 1.93321 -2.26929 2.93769 -1.21677 0.86392 0.02003 -3.13481 -3.12511 0.00324 3.13800 -0.01553 -0.00001 3.12965 3.12395 -0.00733 -0.00419 -3.13547 3.10867 -0.05445 -0.01418 3.10589 -3.12178 0.04379 0.00172 -3.11589 0.01597 -3.11485 -3.10471 0.04765 -1.49940 0.52816 2.64758 1.62075 -2.63487 -0.51546 -0.00242 3.13574 -3.13208 0.00607 0.00183 -3.13638 3.13311 -0.00510 0.00942 -3.13729 3.12679 -0.01992 0.00153 3.13975 -3.13664 0.00158 -0.00485 -3.13985 3.12590 -0.00910 -0.00784 3.12715 3.13889 -0.00931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000018 0.009443 0.001632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.653663e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 10 41 20 42 4 5 9 6 10 7 12 8 14 8 13 15 11 16 23 24 19 20 25 26 27 17 28 29 30 31 18 32 21 33 18 34 35 22 36 37 38 22 39 40 1.4848 0.9913 1.4853 0.9919 1.4511 1.4064 1.5086 1.4082 1.5234 1.4455 1.5189 1.4444 1.5212 1.4491 1.4357 1.4363 1.4276 1.4195 1.1052 1.1013 1.4193 1.5188 1.1059 1.106 1.1 1.3966 1.0938 1.0988 1.1077 1.1055 1.3964 1.094 1.4134 1.097 1.4278 1.0957 1.0957 1.4122 1.0981 1.1009 1.11 1.4129 1.0957 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 20 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 11 1 1 1 4 4 23 9 9 19 5 5 5 25 25 26 7 7 17 6 6 6 29 29 30 8 8 18 9 9 21 13 13 18 15 15 17 11 11 22 2 2 2 11 11 37 16 16 22 19 19 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 22 22 22 41 42 5 9 9 6 10 10 7 12 12 8 14 14 8 13 13 7 15 15 11 16 16 4 23 24 23 24 24 19 20 20 25 26 27 26 27 27 17 28 28 29 30 31 30 31 31 18 32 32 21 33 33 18 34 34 17 35 35 22 36 36 11 37 38 37 38 38 22 39 39 21 40 40 107.9427 108.1075 121.1381 118.4812 120.3259 120.639 119.0154 120.3425 118.8618 121.5983 119.5378 119.1558 121.266 119.5763 120.1276 121.2867 118.5854 119.9715 121.465 118.5591 122.3329 118.8614 118.7972 113.4963 109.5921 103.4172 110.617 111.3677 108.0094 119.3198 121.7319 118.9366 111.4018 110.7391 111.4601 107.9953 107.8631 107.2021 121.4601 119.2809 119.2556 111.8815 111.5735 110.8138 108.6645 106.59 107.0727 121.4706 119.3126 119.2142 121.3835 118.7968 119.805 119.9738 120.1564 119.8695 119.9506 120.1699 119.8792 121.392 118.977 119.6279 112.3907 103.6539 109.533 111.9188 110.0961 109.0345 119.7745 119.9719 120.253 119.3255 120.2974 120.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 41 41 41 42 42 42 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 3 6 6 6 3 3 12 12 3 3 3 7 7 7 4 4 14 14 4 4 4 8 8 8 5 5 13 13 5 5 8 8 6 6 7 7 3 3 16 16 3 3 11 11 9 9 20 20 9 9 9 19 19 19 7 7 28 28 8 8 32 32 9 9 33 33 13 13 34 34 11 11 36 36 16 16 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 10 10 10 20 20 20 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 14 14 14 14 14 14 8 8 8 8 13 13 13 13 15 15 15 15 11 11 11 11 16 16 16 16 19 19 19 19 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 22 22 22 4 23 24 11 37 38 6 10 6 10 7 12 7 12 11 16 11 16 8 14 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0.0844 179.8914 -179.7255 0.0815 -0.2862 -179.9035 179.0761 -0.5413 -0.4418 179.1753 179.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.729245 0.000000 3.516489 3.730305 0.000000 2.440743 4.780344 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AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502581 0.000000 3.503221 3.597601 0.000000 2.515681 4.601426 1.451109 0.000000 4.740359 3.618426 1.406429 2.488865 0.000000 3.245368 5.452463 2.484252 1.408192 2.896276 0.000000 5.190411 4.617217 2.455610 2.854771 1.445468 2.505461 0.000000 4.576911 5.451761 2.852369 2.459913 2.508354 1.444402 1.449070 0.000000 3.711887 3.342419 1.508551 2.543473 2.529092 3.843317 3.847984 4.359512 0.000000 1.484760 5.202535 2.563349 1.523355 3.865069 2.543810 4.376650 3.864055 2.911763 0.000000 4.592313 2.496225 2.572441 3.476057 3.428320 4.771102 4.737902 5.291012 1.427605 3.575260 0.000000 5.953129 3.367991 2.554160 3.892029 1.518908 4.414829 2.561493 3.893973 2.964311 5.115782 3.587693 0.000000 6.597488 5.257143 3.778683 4.289529 2.511167 3.804611 1.435677 2.480278 5.040045 5.810958 5.834052 2.941717 0.000000 3.299806 6.752863 3.887953 2.553522 4.416407 1.521161 3.894326 2.563044 5.092222 2.969035 5.956558 5.934316 5.042738 0.000000 5.643969 6.635917 4.287966 3.783982 3.807280 2.512971 2.480471 1.436296 5.795513 5.054548 6.697758 5.041042 2.822641 2.947399 0.000000 3.728231 4.575842 2.521475 3.349411 3.402827 4.604387 4.678459 5.165190 1.419468 3.481499 2.450565 3.638847 5.814224 5.731915 6.567865 0.000000 7.344103 6.455110 4.926065 5.135448 3.792961 4.303334 2.470712 2.859037 6.292931 6.628465 7.102901 4.337540 1.396566 5.227904 2.445211 7.058912 0.000000 6.930442 7.068907 5.132785 4.930481 4.304661 3.793710 2.859202 2.471198 6.613853 6.307214 7.478622 5.224190 2.445680 4.343201 1.396354 7.385638 1.427778 0.000000 5.308055 3.356630 3.858855 4.711873 4.705370 6.069780 6.076241 6.656833 2.456992 4.527202 1.419288 4.620983 7.128926 7.176827 8.077240 2.806441 8.437065 8.858994 0.000000 5.316611 1.485261 3.034067 3.765127 3.626552 4.823705 4.693025 5.211340 2.573980 4.007474 1.518757 3.850034 5.673911 5.974233 6.497816 3.859604 6.845328 7.206743 2.531184 0.000000 4.604010 5.093194 3.834669 4.630997 4.689786 5.947941 6.031278 6.561173 2.470249 4.471070 2.843552 4.659840 7.110451 7.001324 7.972230 1.413388 8.397439 8.780140 2.438239 4.361232 0.000000 5.326766 4.594917 4.361878 5.195289 5.229802 6.578193 6.632416 7.208423 2.854289 4.920050 2.469140 5.084132 7.693137 7.643174 8.644343 2.444857 9.018432 9.444269 1.412178 3.843505 1.412907 0.000000 2.127552 4.665091 2.654623 2.174337 4.046157 3.434586 4.850545 4.611042 2.434506 1.105200 2.769945 5.061217 6.260308 4.031307 5.898409 3.042971 7.225176 7.069645 3.552451 3.330696 3.789090 4.006027 0.000000 2.043608 5.654317 3.398014 2.180853 4.588768 2.750979 4.881974 4.136940 3.865237 1.101338 4.303917 5.913570 6.280387 2.714532 5.135115 4.553983 6.945055 6.451633 5.259367 4.426152 5.480584 5.789446 1.785234 0.000000 6.518548 4.422973 3.335107 4.568996 2.180795 4.911547 2.823227 4.200447 3.804125 5.857853 4.581733 1.105858 2.821090 6.392933 5.176493 4.183999 4.135483 5.160451 5.516587 4.950237 5.189541 5.787545 5.906947 6.692341 0.000000 6.722454 2.890615 3.223228 4.491601 2.172538 4.928190 2.930998 4.290498 3.626960 5.713569 3.888568 1.105953 3.019122 6.433143 5.314963 4.505983 4.348426 5.346952 4.925339 3.755029 5.421423 5.607197 5.604667 6.388929 1.789340 0.000000 5.864452 3.181525 2.669095 4.115138 2.177085 4.928789 3.480969 4.679949 2.471622 5.088877 2.972666 1.100025 4.024887 6.423552 5.938271 2.959133 5.420143 6.246729 3.769831 3.547812 3.760297 4.114743 4.828002 5.978283 1.783050 1.775606 0.000000 7.245940 5.062007 4.131626 4.936041 2.735833 4.689130 2.189405 3.471824 5.162446 6.431851 5.852988 2.552076 1.093757 6.022290 3.916306 5.886585 2.153997 3.434180 7.048829 5.716516 7.072530 7.593168 6.732558 6.993602 2.238590 2.454588 3.632686 0.000000 2.536664 7.028353 4.116002 2.676405 4.931533 2.183349 4.679525 3.480771 5.067232 2.495921 5.894019 6.425395 5.937443 1.098758 4.025167 5.570996 6.246008 5.420031 6.979413 6.051324 6.721951 7.354047 3.575398 2.115440 6.943397 6.995120 6.751594 6.856939 0.000000 4.152983 6.914448 4.515897 3.235353 4.955916 2.186307 4.310783 2.951819 5.741089 3.600296 6.420023 6.456708 5.333664 1.107666 3.038599 6.550870 5.364285 4.365636 7.681218 6.182978 7.798465 8.302166 4.571051 3.069619 6.979526 6.793073 7.011513 6.341586 1.792533 0.000000 3.857070 7.612741 4.548470 3.332622 4.894943 2.175130 4.183610 2.804430 5.802068 3.843154 6.806905 6.376446 5.161486 1.105514 2.804102 6.283660 5.146658 4.121787 8.016842 6.919526 7.587453 8.370069 4.933120 3.706375 6.663250 6.941454 6.932876 6.186042 1.767221 1.779915 0.000000 5.637930 7.399227 4.936318 4.138216 4.693026 2.740002 3.472528 2.190520 6.417684 5.175633 7.313116 6.021828 3.916572 2.560153 1.094014 7.156538 3.433774 2.153572 8.677236 7.106103 8.549452 9.232955 6.125866 5.070934 6.200530 6.324129 6.858369 5.010169 3.633899 2.473239 2.221563 0.000000 3.565116 5.378974 2.700604 3.352600 3.416981 4.404331 4.498147 4.904205 2.172223 3.634654 3.440984 3.774790 5.597240 5.470055 6.225479 1.097021 6.756665 7.029015 3.903354 4.741506 2.177726 3.438294 3.507881 4.735082 4.075247 4.787108 3.288007 5.737375 5.340088 6.402229 5.843907 6.789478 0.000000 8.422245 7.113721 5.900064 6.205477 4.674686 5.398960 3.462305 3.954689 7.202309 7.707058 7.964466 4.959256 2.165251 6.293209 3.434769 7.943472 1.095675 2.190265 9.266770 7.665738 9.244368 9.848795 8.271345 8.030506 4.613504 4.844907 6.052756 2.481534 7.324005 6.384644 6.159803 4.333180 7.637606 0.000000 7.778924 8.078329 6.203187 5.904854 5.400343 4.676274 3.954882 3.462924 7.692942 7.215691 8.549983 6.289120 3.435260 4.966206 2.165221 8.451160 2.190387 1.095696 9.937397 8.229890 9.851572 10.529481 8.030759 7.268231 6.172034 6.368479 7.324692 4.333719 6.052909 4.860126 4.602164 2.480991 8.059248 2.519301 0.000000 6.157287 3.435216 4.742792 5.541689 5.529718 6.867387 6.862564 7.446629 3.447770 5.285922 2.174923 5.374824 7.861998 7.933991 8.838484 3.904419 9.157471 9.597576 1.098103 2.711819 3.433186 2.175619 4.256335 5.873844 6.314961 5.493645 4.551047 7.742090 7.729621 8.331872 8.838056 9.428870 5.001379 9.956593 10.663148 0.000000 4.868130 2.046932 2.669989 3.087235 3.285221 3.972158 4.092788 4.395247 2.748932 3.440316 2.183319 3.890745 5.147198 5.050145 5.614487 4.143125 6.192524 6.395084 3.413835 1.100896 4.907265 4.618656 3.007296 3.696757 4.974605 3.812484 3.867785 5.375599 5.199540 5.161035 6.026312 6.151486 4.857996 7.069722 7.381504 3.706891 0.000000 5.824100 2.130880 4.038252 4.583247 4.726174 5.654893 5.749267 6.161994 3.437138 4.529400 2.167328 4.933452 6.730760 6.653845 7.410501 4.591033 7.858844 8.162791 2.659459 1.110033 4.845601 4.055865 3.717039 4.792136 6.030293 4.776893 4.560486 6.779063 6.621983 6.775295 7.661962 7.939769 5.553106 8.673508 9.155910 2.417516 1.800345 0.000000 5.052457 6.151196 4.699626 5.414745 5.493776 6.669295 6.779375 7.284630 3.458291 5.201970 3.939227 5.418725 7.817728 7.646868 8.657456 2.178443 9.078356 9.455791 3.435090 5.456846 1.095715 2.181024 4.609233 6.226600 5.782785 6.255674 4.521418 7.764454 7.312105 8.521078 8.131268 9.210874 2.506129 9.904269 10.508604 4.343389 5.985612 5.920884 0.000000 6.185532 5.408000 5.457200 6.258702 6.304067 7.649559 7.716001 8.302759 3.949708 5.875695 3.459266 6.063680 8.747496 8.670005 9.738546 3.440770 10.085483 10.534961 2.180630 4.711331 2.182126 1.095458 4.920522 6.701244 6.722412 6.544273 5.045375 8.598903 8.321895 9.327175 9.397836 10.318330 4.347448 10.895069 11.621313 2.507720 5.559462 4.744307 2.518907 0.000000 0.991323 6.451970 3.322391 2.690509 4.508830 3.552902 5.106759 4.710367 3.348845 2.023389 4.395883 5.570650 6.472525 3.887250 5.857306 3.040987 7.316322 7.049101 5.012284 5.353283 3.906036 4.821120 2.411158 2.871006 6.045710 6.442979 5.387370 7.021569 3.290473 4.840618 4.315966 5.986334 2.722590 8.361306 7.945605 5.959558 5.056497 5.943853 4.239647 5.671250 0.000000 7.020166 0.991909 4.157856 5.289592 4.171763 6.241033 5.301814 6.242305 3.600141 5.815032 2.625358 3.617352 5.875816 7.575713 7.463462 4.628160 7.137713 7.852753 3.091742 2.026241 4.903748 4.256613 5.165476 6.358356 4.593093 3.166359 3.181896 5.538563 7.799376 7.809245 8.413083 8.263473 5.500486 7.740159 8.878635 3.043412 2.873307 2.446747 5.913345 4.942285 6.865593 0.000000 0.4554533 0.2100333 0.1708575 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13375 LenP2D= 42902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.43D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -922.973061161031 -923.092405272195 -0.119344111164 -923.306157019589 -0.213751747394 -923.323031631830 -0.016874612241 -923.330728618504 -0.007696986674 -923.332869306448 -0.002140687944 -923.332897501730 -0.000028195282 -923.332904669114 -0.000007167384 -923.333073458634 -0.000168789520 -923.333073362130 0.000000096504 -923.333073795969 -0.000000433839 -923.333073977382 -0.000000181413 -923.333073994467 -0.000000017086 -923.333073995237 -0.000000000770 -923.333073995309 -0.000000000071 -923.333073995325 -0.000000000016 -923.333073995377 -0.000000000052 -923.333073995 17 9.196872693459e+02 -5.682520758457e+03 2.073129859620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16316000e-01 4.16797455e-01 2.87252208e-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 42 8 8 6 6 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 0.001975142 -0.027534545 0.010199491 0.010902235 0.026851734 -0.003104318 -0.003172861 -0.008051402 -0.003468137 -0.014835966 0.004793982 -0.002177356 0.014124576 0.008672274 0.003692526 0.018907576 0.002158434 0.002054396 -0.007875230 0.014083598 0.003658236 0.003683952 -0.015751754 -0.003652269 0.005590875 -0.001369022 0.002466695 -0.004911348 0.001450323 -0.012126412 0.002790411 -0.003343591 -0.008445667 -0.006440754 0.014468213 -0.000832532 -0.017113518 0.005625752 0.001746532 0.001440016 -0.016605274 0.001180410 -0.008179380 -0.015229904 -0.003848381 0.002888055 -0.001640380 0.003253271 0.015945830 0.000770400 -0.000186088 0.011895173 0.010211992 0.002316585 -0.003399035 0.002586372 -0.003601316 0.008235588 -0.012479206 -0.006914034 -0.006042097 -0.003282398 0.009479941 -0.011488315 0.001738875 0.001803053 0.002654649 0.005703598 -0.004513768 -0.000922088 0.004091984 0.000344457 -0.000910015 0.000222228 0.001564457 0.000444965 0.000212138 0.002211446 -0.003395749 -0.000559663 0.002759952 0.004370376 0.000271733 -0.000309712 -0.000662495 0.002359178 -0.002043450 0.001055466 -0.001526400 -0.006223118 0.000509899 -0.000607726 -0.000481884 0.003172314 0.001946724 -0.000315776 0.002848167 -0.001479429 0.003304518 0.002181818 0.004327699 0.001144837 0.004706238 -0.001678484 -0.000487638 -0.003263643 0.001380750 -0.005159978 -0.007438206 -0.004334232 0.001015699 -0.002312938 -0.005020467 -0.001095815 -0.002178626 -0.001555106 0.003664566 -0.004913000 0.000231298 0.000603770 -0.001528363 0.003611241 0.008816508 -0.009339697 0.004278462 0.001706305 0.027534545 0.007177037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.348491999697 -923.348533247038 -0.000041247341 -923.348529575500 0.000003671538 -923.348534706766 -0.000005131266 -923.348647034536 -0.000112327770 -923.348647212117 -0.000000177581 -923.348647243221 -0.000000031104 -923.348647503645 -0.000000260424 -923.348647512654 -0.000000009009 -923.348647513187 -0.000000000533 -923.348647513303 -0.000000000116 -923.348647513291 0.000000000013 -923.348647513293 -0.000000000002 -923.348647513 13 9.185960802268e+02 -5.641286758581e+03 2.053185229654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.761413 -18.752799 -9.948270 -9.937690 -9.926950 -9.923846 -9.919247 -9.919048 -9.918321 -9.916281 -9.913413 -9.912661 -9.912413 -9.910467 -9.910223 -9.909142 -9.903677 -9.903404 -9.901098 -9.900662 -9.883472 -9.881505 -0.924417 -0.915371 -0.801115 -0.787294 -0.750532 -0.724607 -0.704841 -0.697597 -0.673903 -0.657748 -0.645669 -0.621509 -0.614104 -0.585010 -0.570307 -0.547640 -0.538755 -0.528821 -0.503239 -0.473744 -0.467588 -0.448684 -0.443065 -0.433806 -0.424235 -0.414663 -0.409327 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2.828956 2.806450 2.906641 2.953366 2.953292 2.865546 2.875312 3.210298 2.797683 2.940552 2.913260 2.977900 4.801406 4.778518 57.411680 57.407456 57.410224 57.410117 57.406385 57.400083 57.398616 57.401625 57.403758 57.396535 57.402770 57.393804 57.398431 57.400422 57.403517 57.401668 57.385579 57.401572 57.388125 57.394905 105.850504 105.848958 9.185960802268D+02 PT7024.300S 2018-03-16T14:28:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C 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 -0.427487 -0.425526 0.056842 0.099908 0.087111 0.154806 0.256868 0.233517 0.155422 -0.509466 0.243292 -0.883577 -0.416201 -0.856876 -0.397925 -0.397365 -0.277294 -0.279029 -0.360110 -0.533614 -0.238074 -0.251526 0.235824 0.214945 0.218653 0.310061 0.236840 0.225725 0.285677 0.236173 0.220880 0.224772 0.252874 0.231613 0.231322 0.240351 0.245623 0.206886 0.235886 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5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85943 0.94884 0.91115 1.32155 1.10967 0.99295 0.51714 0.41160 0.22978 1.13240 0.85943 0.95104 0.91158 1.13541 0.96091 1.32495 0.37374 0.24659 0.52690 1.17434 0.81371 0.74293 0.50046 0.88929 0.90836 0.80371 -0.09774 -0.00575 0.25270 1.17437 0.81373 0.74520 0.47324 0.91265 0.88200 0.79229 -0.07350 -0.05578 0.23528 1.17438 0.81371 0.75000 0.45951 0.90927 0.89265 0.77380 -0.08235 0.01846 0.18827 1.17439 0.81376 0.75101 0.44453 0.91993 0.88990 0.76438 0.02491 -0.11793 0.19939 1.17433 0.81374 0.75009 0.48103 0.91947 0.90414 0.78595 -0.07736 -0.20784 0.18350 1.17433 0.81373 0.74969 0.49517 0.91911 0.90528 0.78651 -0.09504 -0.18281 0.18352 1.17437 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0.238010 0.198206 0.233138 0.230463 0.343382 0.334515 0.00000 -7.61442833e-01 5.70291817e-01 3.28003512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9354 1.4495 0.8337 2.5577 -107.7545 -136.2877 -127.9307 -6.1065 -0.3564 3.7816 16.2364 -12.2967 -3.9397 -6.1065 -0.3564 3.7816 -13.5199 86.6365 28.6659 26.4271 27.7740 -1.0732 -28.3278 -18.6796 11.5611 23.8715 -5155.2576 -2484.8971 -887.0569 -28.1027 -26.0898 -43.5514 29.8837 -43.6633 4.1666 -1292.1736 -1104.6535 -532.2844 -36.1060 17.8728 22.2314 0 -923.3486475 5.08E-9 3.049E-5 12.0714004,-9.1423246,-2.9290758,-4.5400054,-0.2649558,2.8115284 C01 [X(C20H20O2)] -0.7614428 0.5702918 0.3280035 @ -0.000037481 -0.000005637 -0.000021460 0.000056305 0.000004015 0.000003035 0.000032623 0.000178768 0.000032612 0.000017906 -0.000056682 -0.000016451 -0.000068240 -0.000021163 -0.000015145 -0.000009352 -0.000062203 -0.000012235 0.000059538 -0.000099473 -0.000030088 -0.000028515 0.000091799 0.000035678 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0.000008784 -0.000006890 0.000012642 0.000000961 -0.000000952 -0.000011602 -0.000019312 -0.000016486 -0.000001285 0.000003174 -0.000001423 -0.000004930 0.000003332 -0.000007457 0.000000712 -0.000005577 0.000013102 0.000006860 0.000022774 -0.000019716 0.000008363 -0.000011342 272.21279999999985 AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000270796 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11856.inp" -scrdir="/scratch/" chk=000270796-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 000270796 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 16 16 12 12 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 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 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 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 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| 0.000137 0.000035 0.041412 0.009554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.172676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1746.1568129109 260 608 260 78 78 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.502581 0.000000 3.503222 3.597601 0.000000 2.515681 4.601426 1.451109 0.000000 4.740359 3.618426 1.406428 2.488865 0.000000 3.245368 5.452463 2.484252 1.408192 2.896275 0.000000 5.190411 4.617217 2.455609 2.854771 1.445468 2.505461 0.000000 4.576911 5.451761 2.852369 2.459913 2.508354 1.444403 1.449070 0.000000 3.711887 3.342418 1.508552 2.543473 2.529093 3.843317 3.847984 4.359513 0.000000 1.484760 5.202535 2.563350 1.523354 3.865069 2.543809 4.376649 3.864055 2.911763 0.000000 4.592314 2.496225 2.572441 3.476057 3.428320 4.771102 4.737901 5.291012 1.427605 3.575260 0.000000 5.953129 3.367991 2.554159 3.892029 1.518908 4.414829 2.561493 3.893973 2.964310 5.115781 3.587693 0.000000 6.597488 5.257143 3.778682 4.289528 2.511166 3.804611 1.435677 2.480277 5.040045 5.810957 5.834051 2.941717 0.000000 3.299806 6.752864 3.887953 2.553521 4.416407 1.521161 3.894326 2.563044 5.092222 2.969034 5.956558 5.934316 5.042738 0.000000 5.643970 6.635918 4.287966 3.783983 3.807281 2.512972 2.480472 1.436296 5.795513 5.054548 6.697758 5.041043 2.822641 2.947399 0.000000 3.728231 4.575842 2.521474 3.349411 3.402826 4.604387 4.678458 5.165190 1.419468 3.481498 2.450564 3.638847 5.814223 5.731914 6.567865 0.000000 7.344104 6.455111 4.926065 5.135449 3.792962 4.303335 2.470713 2.859037 6.292932 6.628464 7.102901 4.337540 1.396567 5.227904 2.445211 7.058912 0.000000 6.930442 7.068907 5.132784 4.930481 4.304661 3.793710 2.859202 2.471197 6.613853 6.307213 7.478622 5.224190 2.445680 4.343201 1.396353 7.385638 1.427778 0.000000 5.308055 3.356630 3.858855 4.711872 4.705370 6.069779 6.076240 6.656833 2.456991 4.527201 1.419287 4.620983 7.128926 7.176826 8.077240 2.806440 8.437065 8.858993 0.000000 5.316611 1.485261 3.034068 3.765127 3.626552 4.823705 4.693024 5.211341 2.573979 4.007475 1.518757 3.850034 5.673911 5.974233 6.497816 3.859604 6.845329 7.206743 2.531184 0.000000 4.604010 5.093194 3.834669 4.630997 4.689785 5.947941 6.031278 6.561173 2.470249 4.471070 2.843552 4.659840 7.110451 7.001324 7.972230 1.413388 8.397439 8.780140 2.438239 4.361233 0.000000 5.326767 4.594918 4.361878 5.195289 5.229802 6.578193 6.632416 7.208423 2.854289 4.920051 2.469141 5.084132 7.693137 7.643174 8.644344 2.444858 9.018433 9.444269 1.412179 3.843506 1.412908 0.000000 2.127552 4.665091 2.654623 2.174336 4.046157 3.434585 4.850545 4.611042 2.434506 1.105200 2.769945 5.061216 6.260308 4.031307 5.898409 3.042971 7.225176 7.069644 3.552451 3.330696 3.789090 4.006028 0.000000 2.043608 5.654317 3.398014 2.180853 4.588767 2.750978 4.881973 4.136941 3.865236 1.101338 4.303917 5.913569 6.280386 2.714532 5.135115 4.553982 6.945055 6.451633 5.259366 4.426152 5.480583 5.789446 1.785234 0.000000 6.518548 4.422973 3.335106 4.568997 2.180795 4.911546 2.823227 4.200447 3.804126 5.857853 4.581733 1.105858 2.821090 6.392933 5.176493 4.184000 4.135483 5.160450 5.516587 4.950237 5.189541 5.787545 5.906947 6.692341 0.000000 6.722455 2.890615 3.223227 4.491601 2.172538 4.928190 2.930998 4.290498 3.626959 5.713569 3.888567 1.105954 3.019122 6.433143 5.314963 4.505983 4.348426 5.346951 4.925339 3.755029 5.421423 5.607197 5.604667 6.388929 1.789340 0.000000 5.864453 3.181525 2.669095 4.115138 2.177086 4.928790 3.480970 4.679950 2.471622 5.088877 2.972665 1.100025 4.024887 6.423553 5.938272 2.959133 5.420144 6.246729 3.769831 3.547812 3.760297 4.114743 4.828002 5.978283 1.783051 1.775606 0.000000 7.245940 5.062006 4.131625 4.936041 2.735833 4.689130 2.189405 3.471824 5.162446 6.431850 5.852987 2.552076 1.093757 6.022290 3.916306 5.886585 2.153997 3.434180 7.048829 5.716516 7.072530 7.593169 6.732558 6.993601 2.238589 2.454588 3.632686 0.000000 2.536664 7.028353 4.116003 2.676405 4.931533 2.183349 4.679525 3.480771 5.067232 2.495921 5.894019 6.425395 5.937443 1.098758 4.025167 5.570996 6.246008 5.420030 6.979413 6.051325 6.721951 7.354048 3.575398 2.115441 6.943397 6.995120 6.751595 6.856939 0.000000 4.152983 6.914447 4.515897 3.235353 4.955915 2.186307 4.310783 2.951819 5.741088 3.600295 6.420023 6.456708 5.333663 1.107666 3.038599 6.550869 5.364285 4.365636 7.681217 6.182978 7.798464 8.302166 4.571050 3.069619 6.979526 6.793073 7.011513 6.341585 1.792532 0.000000 3.857070 7.612741 4.548469 3.332621 4.894942 2.175130 4.183610 2.804430 5.802068 3.843153 6.806904 6.376446 5.161486 1.105513 2.804102 6.283659 5.146658 4.121787 8.016841 6.919526 7.587452 8.370069 4.933119 3.706374 6.663250 6.941454 6.932876 6.186041 1.767221 1.779915 0.000000 5.637930 7.399227 4.936317 4.138216 4.693025 2.740002 3.472528 2.190519 6.417684 5.175632 7.313115 6.021828 3.916572 2.560153 1.094014 7.156537 3.433774 2.153571 8.677236 7.106103 8.549451 9.232955 6.125865 5.070934 6.200529 6.324129 6.858370 5.010169 3.633899 2.473239 2.221562 0.000000 3.565117 5.378973 2.700604 3.352600 3.416981 4.404331 4.498147 4.904206 2.172223 3.634654 3.440984 3.774789 5.597240 5.470055 6.225480 1.097020 6.756665 7.029015 3.903353 4.741505 2.177725 3.438294 3.507881 4.735082 4.075247 4.787108 3.288007 5.737375 5.340088 6.402228 5.843907 6.789477 0.000000 8.422245 7.113721 5.900064 6.205478 4.674686 5.398961 3.462305 3.954689 7.202309 7.707058 7.964466 4.959256 2.165251 6.293209 3.434770 7.943472 1.095675 2.190266 9.266770 7.665738 9.244368 9.848795 8.271345 8.030506 4.613503 4.844907 6.052757 2.481534 7.324005 6.384644 6.159803 4.333180 7.637606 0.000000 7.778924 8.078329 6.203187 5.904854 5.400343 4.676274 3.954882 3.462923 7.692942 7.215690 8.549983 6.289120 3.435260 4.966206 2.165221 8.451160 2.190387 1.095696 9.937396 8.229890 9.851572 10.529482 8.030758 7.268231 6.172034 6.368479 7.324692 4.333719 6.052908 4.860125 4.602163 2.480991 8.059248 2.519302 0.000000 6.157288 3.435217 4.742793 5.541690 5.529718 6.867387 6.862564 7.446630 3.447770 5.285922 2.174923 5.374825 7.861998 7.933991 8.838485 3.904419 9.157472 9.597576 1.098104 2.711819 3.433187 2.175620 4.256335 5.873844 6.314961 5.493645 4.551047 7.742090 7.729621 8.331872 8.838056 9.428871 5.001379 9.956594 10.663148 0.000000 4.868130 2.046931 2.669990 3.087235 3.285221 3.972158 4.092787 4.395248 2.748931 3.440317 2.183318 3.890745 5.147198 5.050145 5.614487 4.143125 6.192524 6.395084 3.413834 1.100895 4.907265 4.618656 3.007296 3.696757 4.974605 3.812483 3.867785 5.375598 5.199541 5.161035 6.026312 6.151486 4.857996 7.069722 7.381504 3.706891 0.000000 5.824101 2.130880 4.038252 4.583247 4.726174 5.654893 5.749266 6.161995 3.437137 4.529401 2.167328 4.933452 6.730760 6.653845 7.410502 4.591033 7.858845 8.162791 2.659459 1.110033 4.845602 4.055866 3.717039 4.792136 6.030294 4.776893 4.560486 6.779063 6.621984 6.775295 7.661962 7.939769 5.553106 8.673508 9.155910 2.417516 1.800345 0.000000 5.052457 6.151195 4.699626 5.414745 5.493776 6.669295 6.779375 7.284630 3.458291 5.201970 3.939227 5.418724 7.817728 7.646868 8.657457 2.178443 9.078357 9.455791 3.435090 5.456845 1.095714 2.181023 4.609234 6.226600 5.782785 6.255674 4.521417 7.764453 7.312105 8.521078 8.131267 9.210874 2.506129 9.904269 10.508604 4.343388 5.985611 5.920884 0.000000 6.185533 5.408000 5.457200 6.258702 6.304066 7.649558 7.716000 8.302759 3.949708 5.875696 3.459266 6.063679 8.747495 8.670005 9.738546 3.440770 10.085483 10.534960 2.180629 4.711331 2.182126 1.095457 4.920522 6.701244 6.722412 6.544272 5.045375 8.598902 8.321895 9.327174 9.397836 10.318330 4.347447 10.895069 11.621313 2.507719 5.559461 4.744307 2.518906 0.000000 0.991323 6.451970 3.322392 2.690509 4.508830 3.552902 5.106759 4.710368 3.348845 2.023389 4.395884 5.570650 6.472525 3.887250 5.857307 3.040987 7.316323 7.049101 5.012283 5.353284 3.906036 4.821121 2.411158 2.871006 6.045710 6.442979 5.387370 7.021569 3.290474 4.840618 4.315966 5.986334 2.722590 8.361306 7.945605 5.959559 5.056497 5.943853 4.239647 5.671250 0.000000 7.020166 0.991909 4.157856 5.289592 4.171763 6.241033 5.301814 6.242305 3.600140 5.815032 2.625358 3.617353 5.875816 7.575713 7.463463 4.628160 7.137714 7.852753 3.091742 2.026241 4.903749 4.256614 5.165476 6.358355 4.593093 3.166358 3.181896 5.538563 7.799377 7.809244 8.413082 8.263473 5.500486 7.740159 8.878635 3.043412 2.873306 2.446747 5.913344 4.942284 6.865593 0.000000 C20H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:14,12,22,21,18,17,19,15,13,16,20,10,6,5,11,8,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOC3C3C3C3C3C3C3CC3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s1s4;s9;s5;s7;s6;s8;s9;s13;s15s17;s11;s2s11;s16;s19s21;s10;s10;s12;s12;s12;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4554533 0.2100333 0.1708575 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= 14878 NPrTT= 75988 LenC2= 13375 LenP2D= 42902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.43D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -923.009043913913 -923.109743427819 -0.100699513906 -923.310394811388 -0.200651383569 -923.334124895636 -0.023730084248 -923.345145651727 -0.011020756091 -923.348549221798 -0.003403570071 -923.348587541442 -0.000038319643 -923.348597530086 -0.000009988644 -923.348599339110 -0.000001809025 -923.348632364904 -0.000033025794 -923.348632450755 -0.000000085851 -923.348632610022 -0.000000159267 -923.348632801182 -0.000000191160 -923.348632822940 -0.000000021758 -923.348632823750 -0.000000000810 -923.348632823799 -0.000000000048 -923.348632823810 -0.000000000011 -923.348632823842 -0.000000000033 -923.348632824 18 9.185961863565e+02 -5.641286823003e+03 2.053185190912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541434. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 7.18D+02 1.28D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.28D+02 2.31D+00. 126 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.20D-01 5.82D-02. 126 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.45D-04 8.09D-04. 83 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.18D-08 1.69D-05. 10 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.22D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.28D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.793 -14.083 212.267 9.353 7.520 156.935 590.715 -34.597 421.126 18.947 17.583 300.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4891.100S 2018-03-16T14:48:57.000+01:00 -18.76141 -18.75281 -9.94827 -9.93769 -9.92694 -9.92384 -9.91925 -9.91905 -9.91832 -9.91628 -9.91341 -9.91266 -9.91241 -9.91047 -9.91022 -9.90914 -9.90368 -9.90340 -9.90110 -9.90066 -9.88347 -9.88150 -0.92442 -0.91538 -0.80112 -0.78729 -0.75053 -0.72461 -0.70484 -0.69760 -0.67390 -0.65775 -0.64567 -0.62151 -0.61411 -0.58501 -0.57031 -0.54764 -0.53876 -0.52882 -0.50324 -0.47374 -0.46759 -0.44868 -0.44307 -0.43381 -0.42424 -0.41466 -0.40933 -0.40262 -0.38613 -0.38377 -0.38155 -0.37502 -0.36932 -0.36651 -0.36100 -0.35579 -0.35013 -0.34495 -0.33019 -0.32699 -0.32486 -0.32272 -0.32154 -0.31495 -0.29439 -0.28775 -0.27954 -0.27712 -0.26684 -0.23906 -0.23737 -0.23513 -0.22048 -0.21831 -0.20923 -0.18447 -0.07059 -0.05741 -0.05201 -0.04076 -0.00028 0.03285 0.04293 0.05913 0.07653 0.09402 0.09552 0.09632 0.10378 0.11231 0.12330 0.12606 0.12794 0.13134 0.13359 0.13648 0.14174 0.14342 0.14775 0.15353 0.15552 0.16276 0.16455 0.17007 0.17368 0.18032 0.18781 0.19008 0.19789 0.20258 0.20921 0.21548 0.22218 0.23182 0.24088 0.24311 0.25379 0.25909 0.26796 0.27155 0.27530 0.27922 0.28565 0.28878 0.29440 0.29743 0.30276 0.30807 0.31846 0.32800 0.33323 0.33557 0.34094 0.34391 0.34701 0.35523 0.36433 0.36552 0.36762 0.37166 0.38153 0.38505 0.38783 0.39027 0.39587 0.40343 0.40784 0.41432 0.42057 0.42143 0.42466 0.43253 0.44057 0.44187 0.44510 0.45965 0.46724 0.47881 0.48105 0.48843 0.49866 0.50717 0.51844 0.52739 0.52946 0.54402 0.55417 0.56706 0.57786 0.58705 0.59229 0.60689 0.61239 0.63634 0.63973 0.64305 0.65384 0.66111 0.67461 0.68006 0.68294 0.69730 0.70506 0.73881 0.74557 0.77104 0.78467 0.81125 0.81884 0.83871 0.86619 0.88576 0.88849 0.90688 0.92456 0.92658 0.92863 0.95341 0.96454 0.97464 0.98301 0.99310 0.99496 0.99630 1.01481 1.01960 1.02825 1.06047 1.06594 1.09053 1.10321 1.12105 1.13186 1.14338 1.14827 1.15570 1.16255 1.18073 1.20473 1.21110 1.22872 1.23540 1.23959 1.25399 1.27483 1.28494 1.28737 1.31726 1.33727 1.37970 1.40613 1.41452 1.48581 1.50248 1.67388 1.72398 22.28200 22.42590 22.49919 22.56309 22.57231 22.57721 22.60216 22.60449 22.63606 22.63976 22.65324 22.66166 22.67279 22.69370 22.70486 22.72637 22.77963 22.78345 22.78841 22.88295 41.48907 41.51072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C 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 -0.434480 -0.422958 0.018078 0.100559 0.102375 0.135692 0.272904 0.250454 0.173806 -0.556765 0.226579 -0.856628 -0.408724 -0.876079 -0.400231 -0.408158 -0.259965 -0.262179 -0.363105 -0.504615 -0.234360 -0.245403 0.229632 0.226892 0.219273 0.255194 0.248320 0.253331 0.291684 0.229149 0.232053 0.249798 0.251810 0.226488 0.226576 0.235303 0.238006 0.198212 0.233127 0.230460 0.343378 0.334517 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 O O C C C C C C C C C C C C C C C C C C C C -0.091103 -0.088441 0.018078 0.100559 0.102375 0.135692 0.272904 0.250454 0.173806 -0.100241 0.226579 -0.133841 -0.155393 -0.123193 -0.150433 -0.156348 -0.033477 -0.035602 -0.127802 -0.068397 -0.001233 -0.014943 0.00000 -7.73024072e-01 -5.41355266e-01 -3.49107005e-01 3.21793049e+02 -1.40834442e+01 2.12266648e+02 9.35256763e+00 7.51959441e+00 1.56935046e+02 -8.0683 -4.4314 -0.0004 0.0005 0.0008 6.7264 32.2073 37.6008 51.2556 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1622 37.3979 51.1494 66.3484 77.5510 82.2525 122.4707 126.8354 138.2962 152.3039 175.1639 186.4975 204.3638 224.0601 248.9014 277.6081 296.1977 312.2695 338.2567 342.7419 366.1548 371.4721 395.6360 406.5278 441.0956 468.0201 479.6972 510.0326 513.0144 546.0821 564.2443 589.4086 604.3283 607.1983 647.1773 657.4648 722.3951 753.1837 754.7170 767.9927 771.4554 807.6380 814.8572 820.8102 880.9169 884.5078 899.7349 919.9323 926.1016 955.2875 958.1768 961.6217 967.4083 990.9688 992.8600 1007.5049 1032.4179 1037.6304 1040.6936 1044.5989 1063.9967 1077.9240 1083.4440 1098.7511 1135.9348 1158.9801 1168.9875 1175.3235 1181.2025 1203.2403 1223.2890 1274.4801 1280.5199 1295.2798 1302.1405 1314.2529 1361.5321 1364.6497 1369.4027 1376.2810 1378.4452 1392.7328 1398.7911 1411.7382 1426.3857 1431.8641 1440.8220 1461.1726 1469.7297 1472.7255 1474.7295 1481.2797 1483.7687 1506.5281 1515.7206 1577.0971 1578.3972 1588.9337 1604.8502 1623.2806 2968.9931 2976.5342 2982.2964 3011.2260 3049.3942 3057.6916 3081.2514 3094.1639 3106.5348 3110.0830 3117.5248 3120.7544 3126.4271 3138.8834 3142.2997 3158.8906 3161.0343 3168.7627 3545.8243 3554.8438 4.7500 4.8480 4.4183 4.1419 3.9543 4.4234 2.8722 3.9642 1.5555 1.8793 1.1603 3.0808 4.7724 3.8716 3.3994 2.1325 1.4923 1.6692 2.6158 2.8936 4.0798 2.8201 2.2139 2.7481 4.1619 4.5675 3.8099 4.0262 4.5708 4.3244 3.9592 4.0585 3.3440 4.3302 5.4947 5.3714 5.0475 3.0954 3.7229 1.3459 1.6307 2.8828 3.4872 3.2498 1.7461 1.5543 3.6173 3.9944 3.0057 1.4839 1.7321 1.3667 2.0850 1.3244 1.3298 2.5211 2.7507 1.5684 1.8673 1.8280 2.1083 3.5495 1.8162 1.9549 1.5287 1.1374 1.4096 1.0585 1.1039 2.3025 2.0878 1.6635 2.3801 2.1517 1.2664 1.2451 1.6019 4.9137 2.6275 2.5284 1.2798 1.3695 1.2803 2.6208 4.7681 2.4171 2.6848 1.1073 1.2155 1.1267 1.1398 1.1308 2.1950 1.6514 1.4816 7.1398 6.9483 6.0494 6.3690 6.2621 1.0696 1.0421 1.0389 1.0639 1.0955 1.0978 1.0998 1.0944 1.0959 1.0880 1.0886 1.0947 1.0852 1.0923 1.0893 1.0941 1.1003 1.0991 1.0663 1.0663 0.0029 0.0040 0.0068 0.0107 0.0140 0.0176 0.0254 0.0376 0.0175 0.0257 0.0210 0.0631 0.1174 0.1145 0.1241 0.0968 0.0771 0.0959 0.1763 0.2003 0.3223 0.2293 0.2042 0.2676 0.4771 0.5895 0.5165 0.6171 0.7088 0.7598 0.7427 0.8307 0.7196 0.9406 1.3559 1.3680 1.5519 1.0346 1.2494 0.4677 0.5718 1.1079 1.3642 1.2900 0.7983 0.7164 1.7253 1.9916 1.5188 0.7978 0.9369 0.7446 1.1497 0.7663 0.7723 1.5077 1.7274 0.9949 1.1916 1.1752 1.4062 2.4299 1.2561 1.3905 1.1622 0.9002 1.1349 0.8615 0.9075 1.9640 1.8407 1.5920 2.2994 2.1270 1.2651 1.2671 1.7496 5.3914 2.9031 2.8217 1.4327 1.5652 1.4759 3.0774 5.7157 2.9197 3.2839 1.3929 1.5469 1.4398 1.4604 1.4619 2.8472 2.2083 2.0055 10.4630 10.1991 8.9986 9.6647 9.7221 5.5548 5.4400 5.4439 5.6836 6.0017 6.0473 6.1522 6.1734 6.2310 6.2006 6.2338 6.2816 6.2499 6.3407 6.3369 6.4323 6.4778 6.5023 7.8991 7.9388 1.1896 0.1066 2.2207 1.6333 0.6236 0.8100 1.8410 0.2589 1.4299 0.3706 1.1091 1.2896 0.0698 3.4434 13.4617 46.5495 90.1716 73.8786 30.5074 14.6725 8.2085 37.1929 22.6463 8.9456 12.6291 1.1647 2.6093 2.0963 3.9937 1.7853 1.3989 18.7144 7.6720 0.7378 1.2496 3.7277 0.7596 29.7001 5.4891 78.9148 51.9278 1.5938 4.1050 4.6431 0.0715 1.5054 32.3696 102.6857 46.5075 1.0723 0.0899 1.1365 8.6703 0.0059 0.0813 3.3257 5.8888 3.8314 3.9006 5.0711 0.4485 19.2809 4.8979 2.0654 5.6327 24.6954 11.1593 1.6226 1.3907 8.0570 13.4938 3.7518 2.2618 2.8553 11.6060 21.3200 18.9232 1.7429 5.4245 33.9455 10.8177 12.8397 21.6674 8.2299 2.2929 3.9437 0.6836 5.0737 11.8162 16.4956 13.8931 5.4103 9.1321 12.3307 8.5385 0.9475 1.2928 12.5376 3.3902 0.6223 68.8444 33.1636 23.3550 49.4791 16.9030 12.1557 19.6830 12.8860 20.7347 14.0810 3.3590 6.9701 2.4306 19.4065 11.4244 28.6619 34.6936 31.1742 5.4353 3.8215 8 8 6 6 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 0.11 0.05 0.12 0.09 0.21 0.14 -0.01 -0.02 -0.01 -0.02 -0.03 0.04 -0.01 -0.01 -0.03 -0.02 -0.04 0.07 -0.01 0.00 -0.04 -0.02 -0.02 0.01 -0.01 -0.03 -0.03 -0.02 -0.03 0.04 -0.03 0.06 0.00 0.00 -0.01 -0.04 0.00 0.02 -0.11 -0.02 -0.06 0.16 -0.02 -0.01 0.01 0.01 -0.14 -0.08 0.00 0.02 -0.12 -0.01 0.01 -0.06 -0.02 0.03 -0.03 -0.04 0.18 0.05 0.01 -0.17 -0.10 0.00 -0.09 -0.08 -0.06 -0.02 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