Gaussian 09 GINC-KIMIK2020 CBGUSER 000129678 EM64L-G09RevD.01 5-Jul-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 240.16939999999988 0 1 AuxInfo=1/0/N:18,4,5,6,7,14,15,16,17,10,13,11,12,8,9,19,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:37O1OO1CCCCC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;;s12;s11;s11;s12s14;s12s15;s13;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2043.inp" -scrdir="/scratch/" chk=000129678.chk nprocshared=4 mem=7GB #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 000129678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 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 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 9 19 37 19 5 6 20 21 7 22 23 8 24 25 9 26 27 9 10 11 28 14 15 13 16 17 18 19 29 16 30 17 31 32 33 34 35 36 1.2293 1.3594 0.9809 1.2242 1.5255 1.5268 1.096 1.0973 1.5233 1.0958 1.0972 1.4986 1.0972 1.0965 1.5142 1.0959 1.0956 1.4924 1.339 1.4718 1.0876 1.3861 1.3864 1.4914 1.3949 1.3949 1.5423 1.5328 1.0987 1.3949 1.0869 1.395 1.0868 1.0866 1.0866 1.0957 1.0958 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 9 1 1 7 8 8 11 10 10 14 13 13 16 12 12 12 18 18 19 11 11 16 11 11 17 12 12 14 12 12 15 13 13 13 34 34 35 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 37 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 10 10 7 8 8 11 28 28 14 15 15 16 17 17 18 19 29 19 29 29 16 30 30 17 31 31 14 32 32 15 33 33 34 35 36 35 36 36 3 13 13 111.8526 110.7526 109.6084 109.7926 109.4835 110.0536 107.0754 111.5608 109.7814 109.28 109.545 109.5416 107.0231 111.8142 109.3825 108.9802 108.6366 111.0313 106.8613 112.6489 110.6386 109.1045 107.7673 108.571 107.9821 117.6789 124.1274 118.1805 121.3686 121.6442 116.8569 125.7206 119.8121 114.4659 119.3794 119.3808 121.2398 119.9939 120.0062 119.9999 113.9292 112.7891 108.6733 108.1891 107.4777 105.3048 119.3824 121.3223 119.2952 119.3816 121.3133 119.3051 120.0028 121.1311 118.866 119.9934 120.9676 119.039 110.6849 111.6387 111.288 107.9886 107.6453 107.4189 122.5268 113.1083 124.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 5 5 26 26 27 27 6 6 10 10 6 6 9 9 8 8 28 28 10 10 15 15 10 10 14 14 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 19 19 19 29 29 29 12 12 18 18 29 29 11 11 30 30 11 11 31 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 17 17 17 17 3 13 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 10 9 10 9 10 1 8 1 8 1 8 1 7 1 7 11 28 11 28 14 15 14 15 16 30 16 30 17 31 17 31 18 19 29 18 19 29 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 12 32 12 32 12 33 12 33 0.1263 179.6877 -59.6305 178.7424 61.6512 179.4639 57.8369 -59.2544 62.1102 -59.5169 -176.6081 53.9497 -66.4287 177.0734 174.9292 54.5508 -61.9471 -67.6377 171.9839 55.486 51.0835 -69.6126 171.7296 172.8474 52.1512 -66.5066 -70.046 169.2579 50.6001 -42.069 136.5796 78.7441 -102.6074 -164.0221 14.6264 145.5686 -38.5163 -92.1038 83.8113 24.6173 -159.4676 -149.1925 34.9045 32.0767 -143.8263 -178.6458 0.9018 -0.0035 179.544 -91.0852 88.9613 89.3462 -90.6074 -179.9544 -0.0421 -0.0018 179.9105 179.9592 -0.0278 0.0065 -179.9804 -61.2219 62.617 178.9893 118.7358 -117.4254 -1.0531 179.9678 0.0502 0.0101 -179.9075 -179.963 0.0204 -0.0053 179.9781 -51.3937 68.9323 -171.0538 -177.6826 -57.3566 62.6573 69.0675 -170.6064 -50.5925 179.407 -1.0409 -53.6416 125.9104 61.0461 -119.4019 -0.0066 179.9129 -179.9207 -0.0012 -0.003 -179.9866 179.9843 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9794 LenP2D= 31682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.89D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00198 0.00266 0.00515 0.00613 0.00714 0.00850 0.01408 0.01648 0.01953 0.01977 0.02055 0.02140 0.02163 0.02166 0.02202 0.02213 0.02245 0.02359 0.02569 0.02985 0.03282 0.03737 0.04033 0.04373 0.04508 0.04749 0.04975 0.05105 0.05335 0.05514 0.05559 0.05876 0.06088 0.06299 0.07357 0.07948 0.08046 0.09347 0.09689 0.09764 0.11639 0.12226 0.13993 0.15269 0.15620 0.15850 0.15896 0.15992 0.16020 0.16041 0.16162 0.16313 0.16778 0.17505 0.17829 0.20559 0.22071 0.22939 0.23063 0.23629 0.24153 0.24456 0.25224 0.25864 0.26002 0.27961 0.28760 0.28832 0.29417 0.29835 0.30784 0.31837 0.33039 0.33901 0.33936 0.33985 0.34071 0.34078 0.34096 0.34135 0.34161 0.34175 0.34242 0.34306 0.34523 0.34634 0.34948 0.35157 0.35198 0.35295 0.35754 0.35980 0.41866 0.43063 0.44129 0.45519 0.46508 0.47595 0.49210 0.51120 0.56277 0.82093 0.90961 0.92859 RFO step: Lambda=-1.66732252D-07. 1 2 3 0.00154408 0.00000120 0.00000000 0.00000086 0.00000033 0.00000033 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 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 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 2.39922 2.65028 1.88276 2.36312 2.91437 2.92421 2.09140 2.09433 2.92299 2.09054 2.09436 2.90114 2.10016 2.09031 2.90184 2.10041 2.08601 2.83208 2.61241 2.78688 2.08555 2.69954 2.70218 2.90327 2.68142 2.67745 2.92979 2.88660 2.08567 2.66109 2.06442 2.65828 2.07416 2.07186 2.07214 2.08513 2.08386 2.08763 1.90522 1.92034 1.92655 1.91650 1.91186 1.91693 1.87108 1.92976 1.93440 1.90815 1.91220 1.91275 1.86543 1.98104 1.88130 1.92840 1.89663 1.91334 1.85856 1.99943 1.89621 1.95789 1.85508 1.87994 1.86831 2.01133 2.06531 2.20620 2.07901 2.16344 2.04028 2.36965 1.97032 1.94073 2.21199 2.02247 2.04855 2.11493 2.10018 2.06742 1.95289 1.90809 1.89078 1.92192 1.91806 1.86999 2.10672 2.07414 2.10212 2.12368 2.07829 2.08113 2.11762 2.08625 2.07931 2.10210 2.08955 2.09154 1.91771 1.93086 1.93658 1.89593 1.89662 1.88515 2.12859 1.94239 2.21212 0.03831 -3.09027 -1.01321 -3.13719 1.09412 -3.12529 1.03392 -1.01795 1.09870 -1.02528 -3.07716 0.97261 -1.12891 3.13000 3.09347 0.99196 -1.03232 -1.13904 3.04263 1.01835 0.87563 -1.19540 3.02582 3.01264 0.94161 -1.12035 -1.22897 2.98319 0.92123 -0.77228 2.34274 1.32054 -1.84762 -2.93788 0.17715 2.48932 -0.68321 -1.69979 1.41086 0.29776 -2.87477 -2.55230 0.62188 0.61835 -2.49065 -3.11156 -0.05494 0.00017 3.05679 -0.33709 2.82563 2.88846 -0.23201 3.13913 -0.02401 -0.02386 3.09618 -3.13418 -0.00737 0.02648 -3.12990 -1.10576 1.02806 3.06032 1.99644 -2.15294 -0.12068 3.10340 -0.03566 0.00049 -3.13857 -3.10139 0.03838 0.00186 -3.14156 -0.98190 1.11139 -3.07971 -3.10779 -1.01449 1.07759 1.11938 -3.07051 -0.97843 1.65842 -1.46940 -2.47248 0.68288 -0.38699 2.76838 0.01100 -3.13312 -3.10870 0.03038 -0.01587 3.12755 3.14054 0.00077 0.00004 0.00002 0.00001 -0.00012 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00011 -0.00006 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00007 0.00005 0.00002 0.00006 -0.00004 -0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00004 -0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00022 -0.00002 -0.00010 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00000 -0.00002 -0.00012 0.00005 -0.00008 0.00001 -0.00001 0.00006 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00004 0.00008 -0.00010 -0.00002 0.00008 -0.00002 -0.00003 0.00001 -0.00011 0.00009 0.00001 0.00002 -0.00002 -0.00010 0.00008 0.00000 0.00007 0.00000 -0.00003 0.00004 0.00002 0.00004 -0.00004 -0.00002 -0.00004 0.00014 0.00000 -0.00015 -0.00020 0.00003 0.00017 0.00003 0.00001 -0.00007 0.00007 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0.00038 0.00004 0.00032 -0.00002 0.00016 -0.00018 -0.00016 0.00007 -0.00044 -0.00021 -0.00026 -0.00019 -0.00034 -0.00027 0.00003 -0.00010 0.00002 -0.00007 -0.00007 -0.00009 -0.00001 0.00002 -0.00011 -0.00001 -0.00001 -0.00008 0.00002 0.00000 0.00008 0.00001 -0.00002 -0.00017 0.00020 -0.00012 0.00000 -0.00001 0.00010 -0.00004 -0.00007 0.00005 -0.00021 0.00014 -0.00006 0.00000 0.00004 -0.00008 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00009 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00000 0.00003 0.00004 0.00000 0.00002 0.00003 -0.00004 0.00005 0.00002 -0.00009 0.00024 0.00015 0.00002 -0.00010 -0.00022 -0.00011 0.00013 -0.00021 0.00008 -0.00034 0.00003 0.00031 0.00039 -0.00030 -0.00007 0.00013 -0.00006 -0.00007 0.00013 -0.00008 -0.00004 0.00029 -0.00033 -0.00011 0.00007 0.00011 -0.00005 0.00002 -0.00011 0.00009 0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00009 0.00002 -0.00001 -0.00001 0.00015 -0.00001 -0.00003 0.00002 -0.00003 -0.00010 0.00013 -0.00003 -0.00010 0.00023 0.00058 -0.00008 -0.00006 -0.00001 -0.00008 -0.00007 -0.00002 -0.00008 -0.00007 -0.00001 0.00024 0.00015 0.00026 0.00021 0.00012 0.00022 0.00021 0.00012 0.00023 -0.00076 -0.00089 -0.00085 -0.00085 -0.00098 -0.00094 -0.00080 -0.00093 -0.00089 0.00048 0.00053 0.00056 0.00061 0.00050 0.00055 0.00151 0.00140 0.00177 0.00166 0.00149 0.00138 -0.00141 -0.00129 -0.00146 -0.00134 -0.00015 0.00013 -0.00009 0.00019 0.00134 0.00145 0.00107 0.00119 -0.00007 0.00007 -0.00019 -0.00004 -0.00005 0.00006 0.00005 0.00016 0.00119 0.00124 0.00094 0.00144 0.00149 0.00119 0.00022 0.00047 -0.00002 0.00023 -0.00036 -0.00027 -0.00012 -0.00003 0.00056 0.00067 0.00053 0.00074 0.00085 0.00071 0.00069 0.00080 0.00065 -0.00110 -0.00073 -0.00091 -0.00055 -0.00077 -0.00040 0.00018 -0.00007 0.00004 -0.00021 0.00011 0.00002 -0.00001 -0.00010 0.00016 0.00012 -0.00001 -0.00017 -0.00006 -0.00012 0.00001 0.00000 -0.00011 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 0.00012 0.00002 -0.00004 -0.00029 0.00025 -0.00020 0.00001 -0.00002 0.00016 -0.00005 -0.00005 0.00007 -0.00022 0.00015 -0.00004 0.00002 0.00001 -0.00012 0.00000 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00005 0.00009 -0.00014 0.00001 0.00010 -0.00005 -0.00002 0.00002 -0.00021 0.00010 0.00004 0.00006 -0.00001 -0.00008 0.00010 -0.00004 0.00011 0.00002 -0.00012 0.00028 0.00016 0.00005 -0.00014 -0.00024 -0.00016 0.00027 -0.00021 -0.00007 -0.00055 0.00007 0.00047 0.00042 -0.00029 -0.00014 0.00019 -0.00010 -0.00010 0.00027 -0.00015 -0.00011 0.00036 -0.00029 0.00009 -0.00022 0.00016 -0.00012 0.00003 -0.00017 0.00015 0.00002 -0.00001 0.00000 0.00007 0.00015 -0.00022 0.00007 -0.00002 -0.00006 0.00013 0.00018 0.00001 -0.00002 -0.00003 -0.00028 0.00007 -0.00030 0.00024 0.00009 0.00011 -0.00015 -0.00008 0.00000 -0.00025 -0.00018 -0.00010 -0.00014 -0.00007 0.00001 0.00029 0.00013 0.00023 0.00024 0.00008 0.00019 0.00025 0.00009 0.00019 -0.00110 -0.00122 -0.00116 -0.00132 -0.00144 -0.00138 -0.00128 -0.00139 -0.00134 0.00075 0.00042 0.00091 0.00058 0.00084 0.00051 0.00222 0.00202 0.00250 0.00229 0.00214 0.00193 -0.00206 -0.00183 -0.00170 -0.00147 0.00036 0.00013 -0.00001 -0.00023 -0.00024 0.00019 0.00000 0.00042 0.00014 0.00057 -0.00028 0.00014 -0.00002 0.00017 0.00035 0.00054 0.00131 0.00107 0.00082 0.00147 0.00123 0.00098 0.00034 0.00037 0.00018 0.00021 -0.00028 -0.00026 -0.00012 -0.00010 0.00014 0.00031 0.00009 0.00041 0.00059 0.00036 0.00059 0.00077 0.00054 -0.00071 -0.00069 -0.00060 -0.00057 -0.00060 -0.00057 0.00002 -0.00001 -0.00040 -0.00043 -0.00016 -0.00018 -0.00035 -0.00037 2.39937 2.65039 1.88276 2.36295 2.91431 2.92408 2.09141 2.09433 2.92287 2.09054 2.09435 2.90109 2.10014 2.09031 2.90196 2.10043 2.08597 2.83179 2.61267 2.78668 2.08556 2.69952 2.70234 2.90322 2.68137 2.67752 2.92957 2.88675 2.08564 2.66110 2.06443 2.65816 2.07416 2.07181 2.07214 2.08513 2.08386 2.08766 1.90526 1.92043 1.92641 1.91651 1.91196 1.91688 1.87106 1.92979 1.93419 1.90825 1.91224 1.91281 1.86541 1.98096 1.88140 1.92836 1.89675 1.91336 1.85844 1.99971 1.89638 1.95795 1.85494 1.87970 1.86815 2.01160 2.06510 2.20613 2.07847 2.16351 2.04076 2.37007 1.97003 1.94059 2.21218 2.02237 2.04845 2.11520 2.10003 2.06731 1.95325 1.90780 1.89087 1.92170 1.91821 1.86987 2.10675 2.07397 2.10227 2.12370 2.07827 2.08112 2.11769 2.08640 2.07909 2.10217 2.08953 2.09148 1.91784 1.93104 1.93659 1.89591 1.89659 1.88487 2.12866 1.94209 2.21235 0.03840 -3.09016 -1.01336 -3.13727 1.09413 -3.12554 1.03374 -1.01805 1.09855 -1.02536 -3.07715 0.97290 -1.12878 3.13023 3.09371 0.99204 -1.03213 -1.13879 3.04272 1.01855 0.87452 -1.19662 3.02466 3.01132 0.94017 -1.12173 -1.23025 2.98179 0.91989 -0.77153 2.34316 1.32145 -1.84704 -2.93703 0.17766 2.49154 -0.68120 -1.69730 1.41315 0.29990 -2.87284 -2.55436 0.62005 0.61666 -2.49212 -3.11120 -0.05481 0.00016 3.05656 -0.33732 2.82581 2.88846 -0.23159 3.13928 -0.02345 -0.02414 3.09632 -3.13421 -0.00721 0.02683 -3.12936 -1.10445 1.02913 3.06114 1.99790 -2.15171 -0.11969 3.10374 -0.03530 0.00067 -3.13836 -3.10167 0.03812 0.00174 3.14153 -0.98177 1.11171 -3.07962 -3.10738 -1.01391 1.07795 1.11997 -3.06974 -0.97789 1.65771 -1.47008 -2.47308 0.68231 -0.38759 2.76780 0.01102 -3.13312 -3.10910 0.02995 -0.01602 3.12738 3.14019 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000020 0.005886 0.001544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.377355e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 9 19 37 19 5 6 20 21 7 22 23 8 24 25 9 26 27 9 10 11 28 14 15 13 16 17 18 19 29 16 30 17 31 32 33 34 35 36 1.2696 1.4025 0.9963 1.2505 1.5422 1.5474 1.1067 1.1083 1.5468 1.1063 1.1083 1.5352 1.1114 1.1061 1.5356 1.1115 1.1039 1.4987 1.3824 1.4748 1.1036 1.4285 1.4299 1.5363 1.4189 1.4168 1.5504 1.5275 1.1037 1.4082 1.0924 1.4067 1.0976 1.0964 1.0965 1.1034 1.1027 1.1047 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 9 1 1 7 8 8 11 10 10 14 13 13 16 12 12 12 18 18 19 11 11 16 11 11 17 12 12 14 12 12 15 13 13 13 34 34 35 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 37 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 10 10 7 8 8 11 28 28 14 15 15 16 17 17 18 19 29 19 29 29 16 30 30 17 31 31 14 32 32 15 33 33 34 35 36 35 36 36 3 13 13 109.1608 110.0274 110.383 109.8073 109.5415 109.8318 107.2052 110.5672 110.8328 109.3292 109.561 109.5922 106.8812 113.5052 107.7905 110.4893 108.669 109.6264 106.4878 114.5587 108.645 112.179 106.2882 107.7128 107.0462 115.2409 118.3333 126.4058 119.1187 123.956 116.8995 135.7709 112.8908 111.1958 126.7376 115.879 117.3731 121.1768 120.3316 118.4542 111.8925 109.3252 108.3335 110.1179 109.8966 107.1425 120.7063 118.8394 120.4427 121.678 119.077 119.2397 121.3307 119.5335 119.1356 120.4414 119.7223 119.8363 109.8766 110.6299 110.9581 108.6287 108.6681 108.0113 121.9593 111.2909 126.745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 37 37 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 5 5 26 26 27 27 6 6 10 10 6 6 9 9 8 8 28 28 10 10 15 15 10 10 14 14 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 19 19 19 29 29 29 12 12 18 18 29 29 11 11 30 30 11 11 31 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 17 17 17 3 13 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 9 10 9 10 9 10 1 8 1 8 1 8 1 7 1 7 11 28 11 28 14 15 14 15 16 30 16 30 17 31 17 31 18 19 29 18 19 29 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 2 3 2 3 2 3 12 32 12 32 12 33 12 2.195 -177.0597 -58.0525 -179.7476 62.6887 -179.0658 59.2392 -58.3245 62.9507 -58.7444 -176.308 55.7263 -64.6816 179.3359 177.2429 56.8351 -59.1475 -65.2622 174.3299 58.3473 50.1697 -68.4915 173.3669 172.6115 53.9503 -64.1913 -70.4148 170.924 52.7824 -44.2484 134.2291 75.6614 -105.861 -168.3279 10.1497 142.6274 -39.1453 -97.3909 80.8364 17.0606 -164.7121 -146.2359 35.6312 35.4291 -142.7038 -178.2793 -3.1477 0.0096 175.1412 -19.3138 161.8966 165.4965 -13.293 179.8591 -1.3758 -1.3672 177.3979 -179.5753 -0.4225 1.517 -179.3303 -63.3552 58.9034 175.3432 114.3873 -123.3541 -6.9143 177.8118 -2.0433 0.028 -179.8271 -177.6968 2.1988 0.1064 180.002 -56.259 63.6781 -176.4544 -178.0634 -58.1263 61.7412 64.1356 -175.9273 -56.0598 95.0207 -84.1902 -141.6629 39.1262 -22.1728 158.6163 0.63 -179.5143 -178.1153 1.7404 -0.9091 179.1955 179.9395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 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5.512018 6.668354 6.855432 9.423479 9.588012 2.468779 3.086005 3.787787 2.575823 0.000000 4.568926 9.447775 9.572047 2.194621 3.498701 1.106147 3.976944 2.172841 3.488648 2.576532 4.022547 6.842755 8.364106 5.143347 4.643814 6.436695 6.049435 9.103186 9.090820 2.522914 2.523026 4.357786 3.797298 1.776643 0.000000 2.958010 8.703018 8.388477 2.837552 2.174219 3.445956 1.111492 2.974529 2.133272 3.996653 4.726117 6.971137 8.346346 4.876128 5.863553 6.051557 6.872469 9.225465 8.365024 3.835499 2.651663 2.463329 3.088855 4.116829 4.281551 0.000000 2.510448 9.539056 8.805297 3.512601 2.213632 3.941469 1.103866 3.478959 2.146625 4.675800 5.381308 7.581911 8.927161 5.233086 6.717596 6.432360 7.688234 9.554747 8.969966 4.368815 3.843340 2.578893 2.509339 4.159626 4.995276 1.781368 0.000000 4.157194 7.521519 7.723267 3.848937 4.811467 2.563077 4.584781 2.077501 3.496969 1.103625 2.137712 4.794573 6.290274 3.477582 2.525234 4.591926 3.928404 7.042116 7.134254 4.520628 3.876210 5.762290 5.190479 3.190752 2.151504 4.727652 5.527846 0.000000 7.516674 2.418011 3.293856 9.819154 10.254521 8.787349 9.180252 7.504518 7.921683 6.290532 4.872311 2.155275 1.103691 4.619579 4.013002 3.458480 2.608496 2.187806 2.131972 10.745068 9.535727 11.088466 10.744623 9.362238 8.648253 8.947392 9.674188 6.531037 0.000000 2.003006 5.998860 5.093595 5.543464 5.388770 4.651237 4.167595 3.139354 2.796756 2.846620 2.177078 3.453308 4.749450 1.092444 3.432711 2.176080 3.918684 5.183085 5.112241 6.568514 5.678711 6.290973 5.644156 4.974895 5.178975 4.378765 4.419119 3.882038 5.589158 0.000000 5.431416 5.895733 6.560930 5.861299 6.775729 4.739566 6.265121 3.969130 5.101103 2.632842 2.185164 3.439266 4.727460 3.439247 1.097600 3.903414 2.166080 5.662762 5.700971 6.575304 5.619126 7.653496 7.273171 5.409073 4.260992 6.155045 7.140934 2.224603 4.684568 4.343474 0.000000 4.381549 4.092460 2.738353 7.876659 7.789979 6.967056 6.475349 5.449913 5.226028 4.754251 3.451777 2.179260 2.778501 2.165280 3.902204 1.096383 3.432004 3.068780 2.914210 8.917696 7.840375 8.622057 8.117831 7.359875 7.308491 6.459503 6.641984 5.574818 3.829987 2.495723 4.999784 0.000000 6.688752 3.970037 4.978916 8.107023 8.810314 7.027117 7.994345 5.969610 6.750613 4.633373 3.465176 2.179536 2.762108 3.923069 2.171639 3.433745 1.096527 3.831599 3.878439 8.924646 7.804202 9.666378 9.325132 7.657427 6.689777 7.783687 8.699327 4.580156 2.345772 5.015164 2.488395 4.343254 0.000000 7.263693 4.509670 4.014061 10.076579 10.381446 8.828463 9.337707 7.539925 7.892457 6.403609 5.051006 2.776256 2.187334 4.543184 4.571209 3.455477 3.503562 1.103401 3.480818 10.967178 10.073510 11.344088 10.618348 9.115166 8.793038 9.402627 9.705139 6.719579 2.551369 5.292683 5.351024 3.569265 3.657025 0.000000 6.667485 4.104843 2.735536 10.031491 10.083141 8.930087 8.858228 7.495476 7.503713 6.565985 5.169822 2.846311 2.196457 4.212516 5.080756 2.942457 4.096847 1.102733 2.762580 11.011570 10.028208 10.981572 10.328525 9.227390 9.101832 8.897202 9.048650 7.144521 3.104156 4.722928 6.063999 2.499935 4.557328 1.791887 0.000000 8.229465 3.765524 3.168288 11.272406 11.478184 10.150349 10.293420 8.769325 8.946493 7.683826 6.240001 3.517720 2.202122 5.540545 5.761742 4.207734 4.503210 1.104724 2.797474 12.229434 11.168100 12.367085 11.797013 10.524953 10.172230 10.232729 10.577383 8.091180 2.516636 6.238074 6.593315 3.996459 4.539235 1.793947 1.785998 0.000000 8.031844 0.996316 2.394699 10.542045 10.687320 9.930565 9.384111 8.546211 8.506077 7.666765 6.335847 4.053339 3.286950 5.744287 5.915197 4.619495 4.835405 4.407780 1.968960 11.577209 10.053380 11.277639 11.362288 10.675359 10.010963 8.859848 9.690003 8.177188 3.398785 6.416987 6.674602 4.511604 4.899899 5.342159 4.690982 4.434074 0.000000 0.9162464 0.1438022 0.1360834 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57744 LenC2= 9582 LenP2D= 30769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.611275281427 -844.754986174174 -0.143710892747 -844.858871521199 -0.103885347025 -844.147529629114 0.711341892085 -844.987849207881 -0.840319578767 -845.035356111875 -0.047506903995 -845.050918033120 -0.015561921245 -845.051225694874 -0.000307661754 -845.051295104091 -0.000069409217 -845.051301092671 -0.000005988580 -845.051441392196 -0.000140299524 -845.051441284298 0.000000107898 -845.051441706347 -0.000000422050 -845.051441862202 -0.000000155854 -845.051441874103 -0.000000011901 -845.051441874752 -0.000000000649 -845.051441874822 -0.000000000070 -845.051441874815 0.000000000006 -845.051441875 18 8.421529522912e+02 -4.719610938812e+03 1.658594451441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.09542164e-01 7.03301656e-01 -4.83935964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 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 0.039317508 -0.023503535 0.017475841 0.029400302 0.008183223 -0.012027958 -0.021809499 -0.030405097 0.018951984 -0.006035659 -0.001445670 0.000688933 -0.006624310 0.000669329 -0.004124398 -0.003514988 0.007227687 -0.001182096 -0.002659455 -0.007568814 0.006716126 -0.009559515 -0.010834576 0.000070235 -0.029656502 0.010052215 -0.015193769 0.008521046 0.017979992 0.002270866 -0.022027869 0.003965430 0.002621696 0.009756809 -0.004290441 -0.001640043 0.021470368 -0.005621520 -0.004629015 0.015442060 0.001483444 0.014322336 0.004459430 0.001995067 -0.015274162 -0.003927389 0.003219548 0.011640261 0.000242120 0.000502311 -0.007170874 0.004323502 0.005978357 -0.000350608 -0.014710033 0.025352070 -0.008077459 -0.006886170 0.002265235 0.000677519 0.001438335 0.002156238 -0.006598300 -0.004641170 -0.004551319 -0.003201099 -0.001831813 -0.002229496 0.006510933 -0.004082220 -0.001984226 0.007277974 0.001345405 0.007242212 0.001184881 0.001249902 0.001346185 -0.008326285 0.005411590 -0.005754266 -0.001428064 -0.006031724 0.009137905 -0.000112627 0.002359829 0.000838431 -0.006378269 -0.004655658 -0.000752655 0.003523331 -0.005536519 0.001193388 -0.003113097 0.004710863 -0.002579589 0.003339654 0.004736731 -0.001269529 -0.005634770 -0.003028603 0.004732424 -0.001416053 -0.001673952 0.000401189 0.005778026 0.004423496 -0.002507154 -0.001430138 0.000283750 -0.010623994 0.004258493 0.039317508 0.010138620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -845.080913797715 -845.080989662476 -0.000075864761 -845.080986797183 0.000002865293 -845.081243833851 -0.000257036668 -845.081243911434 -0.000000077583 -845.081243938662 -0.000000027228 -845.081244488698 -0.000000550036 -845.081244563963 -0.000000075264 -845.081244565698 -0.000000001735 -845.081244565897 -0.000000000199 -845.081244565944 -0.000000000046 -845.081244565992 -0.000000000048 -845.081244566 12 8.408608575815e+02 -4.620918028803e+03 1.609616163191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85915 0.97216 0.88758 1.09259 1.25764 1.01737 0.30935 0.42242 0.29567 1.13239 0.85934 0.95708 0.88470 1.24427 1.08943 1.10635 0.49293 0.30474 0.33765 1.13254 0.85915 0.97682 0.85390 1.03758 1.17745 1.15969 0.37979 0.32262 0.33536 1.17430 0.81427 0.72292 0.63018 0.89842 0.86909 0.88803 0.16569 0.09071 0.14620 1.17430 0.81428 0.72316 0.63100 0.86907 0.89317 0.89397 0.12513 0.13283 0.14119 1.17428 0.81416 0.72247 0.67423 0.86413 0.88987 0.91433 0.11051 0.15803 0.23586 1.17427 0.81414 0.72621 0.64659 0.85851 0.88637 0.93366 0.06232 0.16319 0.23199 1.17441 0.81387 0.75001 0.43553 0.90704 0.84727 0.81734 -0.10995 -0.03469 0.07152 1.17466 0.81373 0.78913 0.39960 0.81263 0.86665 0.76863 0.06979 0.12964 0.11407 1.17445 0.81383 0.75480 0.60165 0.91802 0.84675 0.82100 0.02210 0.20059 0.24892 1.17438 0.81390 0.75569 0.43571 0.90007 0.82901 0.86677 -0.11613 0.03189 -0.13652 1.17443 0.81393 0.75671 0.40816 0.88051 0.82340 0.86592 -0.15625 0.05153 -0.12603 1.17426 0.81401 0.72232 0.66090 0.87369 0.84777 0.92842 0.08248 0.07978 0.14363 1.17440 0.81387 0.75420 0.60259 0.93068 0.79380 0.88124 0.05548 0.20300 0.18271 1.17440 0.81397 0.75284 0.56342 0.92671 0.81679 0.86039 0.10895 0.21778 0.16724 1.17437 0.81396 0.74905 0.57471 0.92869 0.82303 0.86751 0.07612 0.21187 0.17927 1.17438 0.81400 0.74846 0.57862 0.92486 0.82533 0.86772 0.13721 0.21159 0.19034 1.17425 0.81434 0.72568 0.70200 0.91573 0.91906 0.87119 0.20505 0.21822 0.14949 1.17472 0.81385 0.81045 0.26088 0.71588 0.91158 0.78229 0.17743 0.11650 0.05921 0.51436 0.26827 0.51278 0.28013 0.51423 0.26681 0.51308 0.27924 0.51008 0.26951 0.51489 0.27100 0.50593 0.26618 0.50967 0.24252 0.51649 0.28451 0.51300 0.24016 0.50410 0.17755 0.51644 0.25990 0.51292 0.22818 0.51613 0.24929 0.50964 0.26101 0.50869 0.24722 0.51030 0.26737 0.47324 0.15123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O 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 -0.246440 -0.408876 -0.234889 -0.399816 -0.398111 -0.557860 -0.497266 0.327644 0.061466 -0.402090 0.445244 0.507696 -0.327289 -0.391969 -0.402491 -0.398577 -0.472510 -0.695016 0.177208 0.217366 0.207087 0.218960 0.207678 0.220412 0.214112 0.227889 0.247811 0.199000 0.246843 0.318349 0.223653 0.258904 0.234577 0.229354 0.244091 0.222330 0.375526 0.00000 -8.47637821e-01 6.37643484e-01 -1.30709319e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1545 1.6207 -3.3223 4.2786 -91.5269 -108.2215 -115.9003 3.6741 -2.2294 3.1558 13.6894 -3.0053 -10.6841 3.6741 -2.2294 3.1558 -58.4665 -19.8331 3.3761 2.4088 0.3429 -27.7529 5.0209 2.0822 -23.8054 21.1519 -8199.1155 -979.7104 -741.7842 -130.2282 30.9549 -220.1824 147.3145 239.0005 128.2176 -1511.0160 -1587.9549 -251.6955 165.6560 -5.6580 -98.9390 0 -845.0812446 7.792E-9 4.411E-5 10.1777181,-2.2343634,-7.9433546,2.7315857,-1.6575213,2.3462415 C01 [X(C16H18O3)] -0.8476378 0.6376435 -1.3070932 @ 0.000010752 -0.000048112 0.000030231 -0.000001179 0.000008704 -0.000017582 -0.000014733 0.000071987 -0.000085209 0.000023539 0.000007282 0.000021454 0.000022059 -0.000006189 0.000014407 0.000027281 -0.000034684 -0.000024583 -0.000063501 -0.000000827 0.000037603 -0.000129842 -0.000073148 0.000083773 -0.000002227 0.000113659 -0.000119423 0.000168836 0.000028582 -0.000016529 -0.000096991 -0.000029245 0.000012697 0.000041622 -0.000080276 0.000056344 -0.000025322 0.000128890 -0.000041389 0.000029788 0.000029738 0.000008685 0.000074998 0.000002954 -0.000046833 0.000002811 0.000026231 -0.000032152 -0.000055238 0.000002511 -0.000015195 -0.000020248 -0.000039272 -0.000041622 0.000017440 -0.000106070 0.000167300 -0.000003483 -0.000013392 -0.000001112 0.000001413 -0.000007136 0.000001602 0.000000766 0.000008986 -0.000005371 -0.000004530 -0.000003294 -0.000001229 0.000002137 0.000015313 -0.000013155 -0.000007082 -0.000002481 -0.000003189 0.000015286 -0.000016356 0.000018787 0.000011652 0.000023284 0.000008313 -0.000011572 -0.000008104 -0.000000720 -0.000009718 -0.000019898 0.000008034 -0.000013341 0.000006444 -0.000005234 0.000000206 -0.000002540 -0.000000232 -0.000021402 0.000016949 0.000002528 -0.000001011 -0.000004711 -0.000008641 0.000005286 0.000004172 -0.000002873 0.000016830 0.000010272 -0.000000917 0.000007485 0.000003552 0.000004081 0.000001233 -0.000013775 0.000007350 240.16939999999988 AuxInfo=1/0/N:18,4,5,6,7,14,15,16,17,10,13,11,12,8,9,19,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:37O1OO1CCCCC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;;s12;s11;s11;s12s14;s12s15;s13;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000129678 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,4,5,6,7,14,15,16,17,10,13,11,12,8,9,19,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:37O1OO1CCCCC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;;s12;s11;s11;s12s14;s12s15;s13;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3425.inp" -scrdir="/scratch/" chk=000129678-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 000129678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 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 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 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 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 (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| 0.000203 0.000064 0.055657 0.020349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.708961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.3597214120 226 528 226 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,4,5,6,7,14,15,16,17,10,13,11,12,8,9,19,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:37O1OO1CCCCC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;;s12;s11;s11;s12s14;s12s15;s13;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.727701 0.000000 6.842972 2.321058 0.000000 4.236707 10.160927 10.100263 0.000000 3.675430 10.404439 10.049682 1.542218 0.000000 3.696288 9.435398 9.330909 1.547424 2.531312 0.000000 2.422266 9.160881 8.662013 2.539099 1.546778 2.970506 0.000000 2.446117 8.069506 7.829000 2.578055 3.001441 1.535218 2.585813 0.000000 1.269611 8.169373 7.608519 2.981206 2.593251 2.562252 1.535589 1.498671 0.000000 3.099681 7.082618 7.032832 3.713580 4.348574 2.506496 3.823744 1.382430 2.572229 0.000000 3.363193 5.708016 5.629527 5.074916 5.534957 3.962067 4.692556 2.647219 3.333366 1.474756 0.000000 5.372460 3.258682 3.250056 7.872108 8.201393 6.835329 7.106868 5.468976 5.801238 4.345464 2.875545 0.000000 6.713934 2.419916 2.486492 9.392175 9.682928 8.371639 8.525320 6.996442 7.249715 5.880569 4.411491 1.536343 0.000000 2.928975 5.213413 4.618962 5.831903 5.938543 4.836779 4.810061 3.343361 3.424139 2.595362 1.428534 2.464624 3.875098 0.000000 4.786155 5.153435 5.566203 6.006783 6.692711 4.883608 5.957268 3.806338 4.687054 2.461806 1.429934 2.450688 3.858045 2.442094 0.000000 4.147701 4.047457 3.315328 7.191766 7.293810 6.210755 6.090199 4.731570 4.772294 3.860543 2.465387 1.418945 2.575039 1.408186 2.805842 0.000000 5.616605 3.977223 4.547422 7.336149 7.920516 6.250525 7.031938 5.072993 5.747832 3.778847 2.477126 1.416847 2.562491 2.826561 1.406699 2.436518 0.000000 7.180658 3.662815 2.958049 10.198741 10.407239 9.061688 9.248587 7.681589 7.877024 6.607387 5.173704 2.557402 1.550380 4.470218 4.779748 3.177049 3.609205 0.000000 6.956530 1.402467 1.250508 9.822464 9.962556 8.988722 8.673130 7.546922 7.561054 6.588261 5.144357 2.499386 1.527523 4.400906 4.793392 3.074480 3.621423 2.523120 0.000000 5.243036 11.172072 11.166939 1.106719 2.189110 2.182892 3.504864 3.521853 4.013371 4.577500 6.000903 8.834498 10.362524 6.838624 6.844154 8.205122 8.211545 11.151087 10.853192 0.000000 4.567606 9.712292 9.850503 1.108272 2.182899 2.187790 2.805064 2.875816 3.312945 3.783637 5.023212 7.689194 9.175978 5.839918 5.813058 7.117383 7.097381 10.126860 9.517547 1.782892 0.000000 4.539586 11.065893 10.754568 2.194489 1.106265 3.502604 2.182240 4.023513 3.529170 5.329378 6.475129 9.068078 10.524564 6.849256 7.593811 8.163213 8.797213 11.313280 10.699585 2.536857 2.525697 0.000000 3.835198 11.043898 10.529298 2.176744 1.108285 2.785835 2.184146 3.364340 2.932513 4.737414 5.950084 8.643713 10.127757 6.288643 7.168386 7.669000 8.405920 10.710481 10.487338 2.509054 3.094637 1.778815 0.000000 3.896458 10.153847 9.873623 2.163450 2.782227 1.111355 3.383181 2.164323 2.939438 3.126824 4.528828 7.372046 8.895964 5.281267 5.512018 6.668354 6.855432 9.423479 9.588013 2.468779 3.086005 3.787786 2.575823 0.000000 4.568927 9.447775 9.572047 2.194622 3.498701 1.106147 3.976945 2.172841 3.488647 2.576532 4.022547 6.842755 8.364106 5.143346 4.643814 6.436695 6.049434 9.103186 9.090820 2.522914 2.523027 4.357786 3.797297 1.776643 0.000000 2.958011 8.703018 8.388477 2.837552 2.174219 3.445957 1.111492 2.974529 2.133272 3.996654 4.726117 6.971137 8.346346 4.876128 5.863553 6.051557 6.872469 9.225465 8.365024 3.835500 2.651663 2.463330 3.088856 4.116829 4.281551 0.000000 2.510448 9.539057 8.805297 3.512601 2.213632 3.941469 1.103866 3.478959 2.146625 4.675801 5.381309 7.581913 8.927162 5.233086 6.717597 6.432361 7.688234 9.554747 8.969966 4.368815 3.843340 2.578894 2.509338 4.159626 4.995277 1.781368 0.000000 4.157194 7.521519 7.723267 3.848938 4.811467 2.563077 4.584781 2.077501 3.496968 1.103624 2.137711 4.794573 6.290274 3.477580 2.525234 4.591925 3.928403 7.042116 7.134254 4.520628 3.876210 5.762290 5.190479 3.190752 2.151504 4.727652 5.527846 0.000000 7.516675 2.418011 3.293856 9.819155 10.254522 8.787349 9.180253 7.504518 7.921683 6.290532 4.872311 2.155274 1.103692 4.619580 4.013002 3.458480 2.608497 2.187806 2.131972 10.745068 9.535727 11.088466 10.744623 9.362238 8.648253 8.947392 9.674189 6.531036 0.000000 2.003006 5.998860 5.093594 5.543465 5.388771 4.651237 4.167595 3.139354 2.796756 2.846620 2.177079 3.453308 4.749449 1.092445 3.432711 2.176080 3.918683 5.183085 5.112241 6.568515 5.678711 6.290974 5.644156 4.974895 5.178976 4.378765 4.419120 3.882038 5.589158 0.000000 5.431417 5.895734 6.560930 5.861300 6.775729 4.739566 6.265122 3.969130 5.101103 2.632842 2.185163 3.439266 4.727461 3.439246 1.097601 3.903413 2.166080 5.662762 5.700972 6.575305 5.619127 7.653496 7.273171 5.409073 4.260992 6.155045 7.140935 2.224603 4.684568 4.343474 0.000000 4.381548 4.092460 2.738354 7.876659 7.789979 6.967056 6.475350 5.449913 5.226028 4.754251 3.451777 2.179261 2.778501 2.165280 3.902204 1.096383 3.432003 3.068780 2.914211 8.917696 7.840375 8.622058 8.117831 7.359875 7.308491 6.459503 6.641985 5.574818 3.829988 2.495723 4.999785 0.000000 6.688752 3.970038 4.978916 8.107023 8.810314 7.027117 7.994346 5.969610 6.750613 4.633373 3.465176 2.179536 2.762109 3.923069 2.171639 3.433745 1.096527 3.831600 3.878440 8.924646 7.804202 9.666379 9.325132 7.657426 6.689777 7.783687 8.699328 4.580155 2.345772 5.015165 2.488394 4.343254 0.000000 7.263693 4.509670 4.014061 10.076579 10.381446 8.828463 9.337707 7.539925 7.892456 6.403609 5.051006 2.776255 2.187333 4.543183 4.571208 3.455476 3.503562 1.103401 3.480818 10.967178 10.073510 11.344088 10.618348 9.115166 8.793037 9.402626 9.705139 6.719578 2.551370 5.292682 5.351024 3.569265 3.657025 0.000000 6.667484 4.104843 2.735536 10.031491 10.083140 8.930086 8.858228 7.495475 7.503713 6.565984 5.169821 2.846311 2.196457 4.212516 5.080755 2.942457 4.096847 1.102732 2.762580 11.011569 10.028207 10.981572 10.328524 9.227389 9.101831 8.897201 9.048650 7.144520 3.104156 4.722927 6.063998 2.499935 4.557328 1.791886 0.000000 8.229465 3.765523 3.168287 11.272406 11.478184 10.150349 10.293420 8.769324 8.946493 7.683825 6.240000 3.517719 2.202121 5.540545 5.761741 4.207734 4.503210 1.104723 2.797474 12.229434 11.168100 12.367085 11.797013 10.524953 10.172229 10.232729 10.577383 8.091179 2.516636 6.238073 6.593315 3.996459 4.539235 1.793947 1.785998 0.000000 8.031844 0.996316 2.394699 10.542046 10.687320 9.930566 9.384111 8.546211 8.506076 7.666766 6.335847 4.053339 3.286950 5.744287 5.915197 4.619495 4.835405 4.407780 1.968960 11.577209 10.053381 11.277640 11.362288 10.675359 10.010963 8.859848 9.690003 8.177188 3.398786 6.416986 6.674603 4.511605 4.899900 5.342159 4.690982 4.434074 0.000000 C16H18O3 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 0 240.16939999999988 AuxInfo=1/0/N:18,4,5,6,7,14,15,16,17,10,13,11,12,8,9,19,1,2,3/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1,19.1/rA:37O1OO1CCCCC3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s8;s10;;s12;s11;s11;s12s14;s12s15;s13;s2s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s10;s13;s14;s15;s16;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9162464 0.1438022 0.1360834 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= 11325 NPrTT= 57744 LenC2= 9582 LenP2D= 30769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.20D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.681744164647 -844.809943988375 -0.128199823727 -844.887359135296 -0.077415146921 -844.270468494957 0.616890640340 -845.031692225684 -0.761223730728 -845.078630620240 -0.046938394556 -845.081060103671 -0.002429483431 -845.081138593841 -0.000078490170 -845.081156510821 -0.000017916980 -845.081161782238 -0.000005271417 -845.081201467440 -0.000039685202 -845.081201502329 -0.000000034889 -845.081201683328 -0.000000180999 -845.081201858208 -0.000000174880 -845.081201878850 -0.000000020642 -845.081201879882 -0.000000001033 -845.081201880015 -0.000000000132 -845.081201880034 -0.000000000019 -845.081201880 18 8.408610327697e+02 -4.620918250385e+03 1.609616294323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859109. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 7.14D+02 1.95D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.71D+02 2.92D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 4.08D-01 6.12D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 1.64D-04 9.92D-04. 67 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 2.49D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 2.62D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.05D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 519 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.504 -8.095 169.248 2.945 12.623 124.861 499.438 -28.157 352.303 -6.715 65.219 222.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2600.800S Wed Jul 5 08:08:28 2017 -18.81303 -18.76900 -18.75130 -10.03861 -9.98635 -9.93157 -9.92437 -9.92193 -9.92152 -9.92124 -9.91088 -9.90939 -9.90848 -9.90493 -9.90353 -9.90344 -9.90238 -9.89713 -9.89350 -1.01836 -0.94395 -0.93831 -0.78833 -0.76382 -0.74180 -0.71106 -0.67650 -0.67497 -0.65977 -0.61604 -0.60497 -0.56392 -0.55319 -0.54553 -0.52834 -0.51317 -0.47238 -0.45368 -0.44783 -0.42837 -0.42032 -0.41246 -0.40534 -0.39893 -0.39247 -0.38852 -0.38105 -0.37605 -0.37185 -0.36596 -0.35625 -0.35244 -0.34463 -0.34005 -0.33574 -0.32436 -0.31908 -0.30963 -0.30694 -0.29909 -0.29443 -0.28745 -0.28388 -0.27775 -0.26084 -0.23475 -0.22757 -0.20323 -0.19437 -0.09796 -0.05690 -0.03991 -0.03489 0.01726 0.03711 0.08672 0.09162 0.09594 0.09879 0.10211 0.10754 0.11354 0.11608 0.11675 0.12133 0.14383 0.14488 0.14971 0.15709 0.16289 0.16704 0.16950 0.17393 0.17699 0.17814 0.18061 0.18767 0.19408 0.19897 0.20975 0.21702 0.21941 0.22783 0.23539 0.24244 0.24625 0.25585 0.25972 0.26611 0.26775 0.27870 0.28065 0.28493 0.29197 0.30033 0.30785 0.31505 0.32703 0.33618 0.34004 0.34338 0.34735 0.35819 0.35924 0.36306 0.37386 0.38110 0.38724 0.39049 0.40109 0.40276 0.41191 0.41499 0.42078 0.43440 0.43811 0.44353 0.44775 0.45464 0.46563 0.47096 0.47725 0.48900 0.49965 0.50960 0.52362 0.52772 0.54359 0.54647 0.56135 0.58426 0.59542 0.61060 0.61662 0.62478 0.64052 0.65965 0.66664 0.68485 0.69130 0.71818 0.72938 0.75208 0.78347 0.78709 0.80552 0.81206 0.82337 0.84013 0.85009 0.88454 0.90169 0.92255 0.92651 0.95179 0.95638 0.96868 0.97255 0.97493 0.99223 1.02469 1.02703 1.04246 1.05766 1.08106 1.08360 1.09700 1.11251 1.12036 1.12591 1.13174 1.14340 1.15999 1.16864 1.18856 1.20056 1.27649 1.29644 1.31483 1.37541 1.38007 1.40007 1.45415 1.48170 1.61221 1.70057 1.75637 22.29984 22.42940 22.47106 22.54003 22.56553 22.57422 22.58831 22.60720 22.61837 22.65221 22.65476 22.66883 22.67342 22.74629 22.77369 22.79743 41.45134 41.53596 41.56495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O 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 -0.246435 -0.408904 -0.234876 -0.399724 -0.398136 -0.557710 -0.497386 0.327492 0.061559 -0.401830 0.445062 0.507788 -0.327386 -0.391795 -0.402472 -0.398546 -0.472530 -0.695079 0.177280 0.217317 0.207054 0.218972 0.207676 0.220358 0.214088 0.227878 0.247818 0.198937 0.246846 0.318230 0.223650 0.258890 0.234568 0.229368 0.244110 0.222348 0.375523 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 O O O C C C C C C C C C C C C C C C C -0.246435 -0.033382 -0.234876 0.024646 0.028511 -0.123265 -0.021689 0.327492 0.061559 -0.202893 0.445062 0.507788 -0.080540 -0.073565 -0.178822 -0.139656 -0.237962 0.000746 0.177280 0.00000 7.40466946e-01 1.23801258e+00 8.67155656e-01 3.05504447e+02 -8.09468858e+00 1.69247651e+02 2.94483507e+00 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