Gaussian 09 GINC-KIMIK2080 CBGUSER 000103499 EM64L-G09RevD.01 29-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 184.14919999999995 0 1 AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13585.inp" -scrdir="/scratch/" chk=000103499.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103499 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 13 39 3 4 8 9 5 16 17 7 10 6 18 19 7 20 21 11 22 23 24 25 26 27 12 28 29 30 31 13 14 15 32 33 34 35 36 37 38 1.4265 0.9726 1.5532 1.5468 1.5461 1.5485 1.5182 1.0992 1.0974 1.3569 1.4538 1.5212 1.0962 1.096 1.5154 1.0978 1.0971 1.5114 1.0954 1.0963 1.096 1.0969 1.0954 1.0962 1.3375 1.0863 1.0927 1.0913 1.1005 1.5199 1.5083 1.5255 1.0968 1.0929 1.0915 1.0968 1.095 1.0946 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 8 2 2 2 5 5 16 2 2 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 2 2 2 22 22 23 2 2 2 25 25 26 4 4 12 7 7 7 29 29 30 10 10 13 1 1 1 12 12 15 12 12 12 33 33 34 13 13 13 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 39 4 8 9 8 9 9 5 16 17 16 17 17 7 10 10 6 18 19 18 19 19 7 20 21 20 21 21 6 11 11 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 29 30 31 30 31 31 13 14 14 12 15 32 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.5921 111.6001 108.976 105.9803 109.5282 112.1076 108.522 112.2442 109.9408 110.4755 108.4574 109.3472 106.1733 122.2287 115.6304 122.1303 110.036 110.0165 110.5598 109.5425 110.1021 106.5212 114.6279 109.1213 108.0417 108.1988 109.7181 106.86 122.5096 125.7339 111.7564 111.8654 111.4515 111.1532 107.2098 107.7752 107.1499 110.8209 112.3998 111.3554 106.2426 107.5404 108.2246 127.1545 115.2303 117.6058 113.1561 114.8442 107.0868 114.2024 104.1447 101.824 118.6304 125.1946 116.1746 109.1744 109.1256 106.7084 112.8991 110.5763 108.1591 112.8712 114.2108 108.8144 113.9336 104.4773 101.2272 112.1709 111.769 109.6664 109.3665 105.5991 108.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 6 6 6 4 4 28 28 10 10 10 14 14 14 10 10 10 13 13 13 1 1 1 12 12 12 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 15 32 5 16 17 5 16 17 5 16 17 7 10 7 10 7 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 6 11 6 11 12 28 12 28 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 29 30 31 29 30 31 13 14 13 14 1 15 32 1 15 32 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.5339 -56.6436 60.0038 44.3501 -76.464 166.6794 -76.7359 162.45 45.5934 166.6551 45.841 -71.0156 -12.8691 168.2904 107.8949 -70.9456 -131.5826 49.5769 66.9272 -173.0584 -53.6028 -55.4166 64.5977 -175.9466 -178.0971 -58.0828 61.3729 48.1733 166.8853 -71.4895 170.1544 -71.1336 50.4916 -68.7413 49.9707 171.5958 -60.3944 178.8219 61.4426 61.2712 -59.5124 -176.8917 176.6384 55.8547 -61.5246 -2.6255 177.4901 176.14 -3.7444 138.8516 -42.2929 -39.9901 138.8653 43.9989 -77.5055 166.6601 165.0672 43.5627 -72.2717 -78.1098 160.3857 44.5513 -13.3268 166.5722 108.681 -71.4201 -135.0777 44.8212 109.794 -23.7869 -136.031 -70.101 156.3181 44.074 179.6282 -0.6184 0.7966 -179.45 -116.9505 121.486 0.1576 63.274 -58.2895 -179.6179 108.4994 -23.7553 -136.01 -71.7418 156.0035 43.7488 -49.0456 -172.2971 67.9549 72.5455 -50.706 -170.454 -164.7666 71.9819 -47.7661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 221 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9010 LenP2D= 29738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.08D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00239 0.00257 0.00324 0.00406 0.00491 0.00604 0.00645 0.00714 0.01003 0.01128 0.01232 0.01467 0.01830 0.02332 0.03031 0.03090 0.04207 0.04455 0.04689 0.04811 0.04905 0.05261 0.05303 0.05335 0.05439 0.05470 0.05500 0.05579 0.05627 0.05863 0.05938 0.06250 0.06859 0.07018 0.07280 0.07284 0.07841 0.07895 0.08263 0.08341 0.09586 0.09873 0.12120 0.13942 0.15091 0.15558 0.15965 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16012 0.16020 0.16043 0.16085 0.16153 0.16424 0.16818 0.18047 0.18908 0.19520 0.22768 0.23081 0.25037 0.25396 0.26068 0.26837 0.27973 0.28258 0.29151 0.29354 0.29684 0.29955 0.30121 0.30534 0.31323 0.31894 0.32961 0.33696 0.33799 0.33900 0.33957 0.33974 0.34024 0.34043 0.34087 0.34095 0.34104 0.34111 0.34131 0.34173 0.34199 0.34264 0.34285 0.34302 0.34355 0.34495 0.34569 0.34671 0.35466 0.35989 0.37322 0.40731 0.52599 0.55249 0.59900 RFO step: Lambda=-8.18520747D-08. 1 2 0.00115135 0.00000086 0.00000071 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.80932 1.87363 2.94199 2.93715 2.94524 2.94426 2.90915 2.09722 2.09411 2.59999 2.81730 2.91018 2.09182 2.09279 2.88337 2.10190 2.09750 2.86993 2.08796 2.08883 2.09245 2.09170 2.08752 2.09028 2.58530 2.08276 2.09617 2.08152 2.09452 2.88257 2.85946 2.92081 2.10100 2.09007 2.08274 2.09041 2.08638 2.08784 2.09351 1.89630 1.93952 1.92054 1.87701 1.90554 1.93188 1.88860 1.96585 1.90008 1.89730 1.89536 1.93599 1.86635 2.13858 2.01402 2.13021 1.90606 1.93030 1.92101 1.92496 1.91664 1.86465 1.98017 1.91546 1.92891 1.89831 1.89650 1.83887 2.14250 2.15926 1.98087 1.94420 1.93177 1.92870 1.87907 1.88925 1.88897 1.91269 1.95610 1.94103 1.87503 1.88424 1.89219 2.23335 2.01628 2.03296 1.94310 1.96459 1.91781 1.88079 1.85701 1.89669 2.07636 2.17504 2.03170 1.85661 1.92701 1.90398 1.98449 1.89463 1.89557 1.92314 1.94082 1.94263 1.89762 1.85859 1.89865 1.93810 1.93080 1.93345 1.89372 1.88557 1.88039 -2.98219 -0.82135 1.26046 0.76354 -1.33966 2.91636 -1.34923 2.83075 0.80359 2.88047 0.77727 -1.24990 -0.18784 2.92439 1.93372 -1.23724 -2.27229 0.83994 0.98796 3.07800 -1.11286 -1.14505 0.94499 3.03731 3.03425 -1.15890 0.93342 0.88776 2.96773 -1.19421 3.00946 -1.19376 0.92750 -1.18634 0.89363 3.01488 -1.08680 3.07489 1.01853 1.01911 -1.10238 3.12445 3.06526 0.94377 -1.11259 -0.06425 3.03942 3.10864 -0.07088 2.11951 -0.98351 -1.05130 2.12887 0.80585 -1.32160 2.94092 2.93057 0.80313 -1.21754 -1.30216 2.85358 0.83291 -0.25736 2.91864 1.87962 -1.22758 -2.41030 0.76569 1.90475 -0.20927 -2.32567 -1.27162 2.89755 0.78115 -3.12240 0.00440 -0.01970 3.10711 -2.20785 1.95069 -0.16107 0.94733 -1.17732 2.99410 1.92270 -0.18270 -2.30268 -1.23333 2.94445 0.82448 -0.98885 -3.09267 1.10647 1.09621 -1.00761 -3.09166 -3.07575 1.10362 -0.98043 0.00010 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00007 0.00010 0.00001 0.00000 -0.00005 -0.00001 -0.00002 0.00016 -0.00014 -0.00004 -0.00002 0.00001 -0.00013 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00017 -0.00006 -0.00001 0.00000 -0.00001 -0.00017 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00001 0.00008 -0.00001 -0.00002 0.00008 -0.00010 -0.00003 -0.00006 -0.00003 0.00006 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0.00009 -0.00007 0.00004 -0.00010 -0.00019 -0.00026 -0.00021 -0.00029 -0.00036 -0.00035 -0.00048 -0.00040 -0.00024 -0.00037 -0.00029 -0.00052 -0.00053 -0.00051 -0.00036 -0.00037 -0.00035 -0.00024 -0.00026 -0.00023 0.00027 -0.00002 -0.00010 0.00004 -0.00005 0.00006 -0.00007 -0.00002 -0.00003 0.00009 -0.00018 -0.00007 -0.00003 0.00002 -0.00011 -0.00003 0.00003 -0.00006 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00013 -0.00006 -0.00001 0.00001 -0.00003 -0.00012 -0.00004 -0.00009 -0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00008 0.00004 -0.00008 0.00001 0.00026 -0.00019 -0.00004 -0.00010 0.00003 0.00007 0.00007 -0.00006 -0.00001 -0.00007 0.00019 -0.00013 0.00004 0.00007 -0.00003 0.00002 -0.00008 -0.00004 0.00003 0.00011 -0.00019 0.00013 -0.00004 -0.00004 -0.00002 0.00009 -0.00007 0.00007 -0.00001 -0.00003 0.00002 -0.00006 0.00000 0.00011 -0.00004 0.00002 -0.00007 -0.00002 0.00000 -0.00014 0.00039 -0.00024 0.00015 0.00007 -0.00011 -0.00001 -0.00006 -0.00005 -0.00010 0.00005 0.00005 0.00005 -0.00017 -0.00034 0.00031 0.00012 0.00000 0.00016 0.00003 -0.00011 0.00003 -0.00006 -0.00006 0.00003 0.00021 -0.00008 -0.00007 -0.00003 -0.00006 0.00283 0.00314 0.00284 -0.00001 -0.00005 -0.00010 -0.00030 -0.00035 -0.00040 -0.00021 -0.00025 -0.00030 0.00046 -0.00004 0.00056 0.00005 0.00055 0.00005 -0.00058 -0.00051 -0.00053 -0.00075 -0.00067 -0.00070 -0.00064 -0.00057 -0.00059 -0.00048 -0.00051 -0.00053 -0.00053 -0.00057 -0.00059 -0.00036 -0.00040 -0.00042 -0.00014 -0.00024 -0.00022 -0.00011 -0.00021 -0.00019 -0.00011 -0.00021 -0.00020 -0.00086 -0.00076 -0.00033 -0.00023 0.00119 0.00110 0.00069 0.00060 -0.00015 -0.00042 -0.00032 -0.00002 -0.00029 -0.00019 -0.00010 -0.00036 -0.00027 0.00069 0.00060 0.00095 0.00085 0.00094 0.00085 -0.00097 -0.00111 -0.00102 -0.00088 -0.00102 -0.00093 -0.00031 -0.00024 -0.00021 -0.00014 0.00061 0.00060 0.00031 0.00054 0.00053 0.00024 -0.00101 -0.00118 -0.00105 -0.00094 -0.00111 -0.00098 0.00008 0.00001 0.00000 0.00023 0.00017 0.00015 0.00059 0.00052 0.00051 2.80959 1.87360 2.94189 2.93718 2.94520 2.94432 2.90908 2.09720 2.09408 2.60008 2.81713 2.91010 2.09179 2.09280 2.88327 2.10187 2.09753 2.86987 2.08796 2.08881 2.09243 2.09169 2.08750 2.09027 2.58543 2.08270 2.09617 2.08153 2.09449 2.88245 2.85942 2.92072 2.10095 2.09006 2.08273 2.09038 2.08638 2.08783 2.09350 1.89622 1.93956 1.92046 1.87702 1.90580 1.93169 1.88856 1.96575 1.90011 1.89738 1.89543 1.93592 1.86634 2.13850 2.01421 2.13007 1.90610 1.93037 1.92098 1.92498 1.91657 1.86462 1.98021 1.91557 1.92872 1.89844 1.89646 1.83883 2.14248 2.15935 1.98080 1.94427 1.93176 1.92867 1.87910 1.88919 1.88897 1.91280 1.95606 1.94105 1.87496 1.88422 1.89219 2.23321 2.01667 2.03272 1.94326 1.96466 1.91770 1.88078 1.85695 1.89664 2.07626 2.17509 2.03175 1.85666 1.92684 1.90365 1.98480 1.89474 1.89558 1.92330 1.94086 1.94252 1.89765 1.85853 1.89859 1.93813 1.93101 1.93337 1.89365 1.88554 1.88034 -2.97936 -0.81820 1.26329 0.76354 -1.33972 2.91626 -1.34953 2.83041 0.80320 2.88027 0.77701 -1.25020 -0.18737 2.92435 1.93428 -1.23719 -2.27174 0.83998 0.98738 3.07749 -1.11340 -1.14580 0.94432 3.03661 3.03361 -1.15947 0.93283 0.88728 2.96721 -1.19474 3.00892 -1.19433 0.92690 -1.18670 0.89323 3.01446 -1.08694 3.07465 1.01831 1.01900 -1.10259 3.12425 3.06515 0.94355 -1.11279 -0.06511 3.03866 3.10831 -0.07111 2.12069 -0.98241 -1.05061 2.12947 0.80570 -1.32202 2.94060 2.93055 0.80284 -1.21773 -1.30226 2.85322 0.83265 -0.25666 2.91923 1.88056 -1.22673 -2.40936 0.76654 1.90378 -0.21038 -2.32669 -1.27250 2.89653 0.78022 -3.12272 0.00417 -0.01992 3.10697 -2.20724 1.95128 -0.16077 0.94787 -1.17679 2.99434 1.92169 -0.18388 -2.30373 -1.23428 2.94334 0.82349 -0.98877 -3.09266 1.10647 1.09644 -1.00745 -3.09150 -3.07516 1.10414 -0.97992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.004147 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.676534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 13 39 3 4 8 9 5 16 17 7 10 6 18 19 7 20 21 11 22 23 24 25 26 27 12 28 29 30 31 13 14 15 32 33 34 35 36 37 38 1.4866 0.9915 1.5568 1.5543 1.5586 1.558 1.5395 1.1098 1.1082 1.3759 1.4909 1.54 1.1069 1.1075 1.5258 1.1123 1.1099 1.5187 1.1049 1.1054 1.1073 1.1069 1.1047 1.1061 1.3681 1.1021 1.1092 1.1015 1.1084 1.5254 1.5132 1.5456 1.1118 1.106 1.1021 1.1062 1.1041 1.1048 1.1078 -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 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 13 3 3 3 4 4 8 2 2 2 5 5 16 2 2 7 3 3 3 6 6 18 5 5 5 7 7 20 4 4 6 2 2 2 22 22 23 2 2 2 25 25 26 4 4 12 7 7 7 29 29 30 10 10 13 1 1 1 12 12 15 12 12 12 33 33 34 13 13 13 36 36 37 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 39 4 8 9 8 9 9 5 16 17 16 17 17 7 10 10 6 18 19 18 19 19 7 20 21 20 21 21 6 11 11 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 29 30 31 30 31 31 13 14 14 12 15 32 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.6502 111.1262 110.0388 107.5447 109.1795 110.6887 108.2091 112.635 108.8664 108.7074 108.596 110.924 106.9338 122.5313 115.3946 122.0519 109.2093 110.5981 110.0658 110.2919 109.8155 106.8367 113.4554 109.748 110.5187 108.7653 108.6613 105.3596 122.7563 123.7166 113.4957 111.3946 110.6823 110.5064 107.6629 108.2463 108.2301 109.589 112.0762 111.213 107.4316 107.9592 108.4146 127.9615 115.5244 116.4802 111.3317 112.5629 109.8824 107.7614 106.3988 108.6725 118.9665 124.6207 116.4078 106.3758 110.4094 109.0902 113.7031 108.5541 108.6083 110.1876 111.201 111.3043 108.7256 106.4896 108.7845 111.045 110.6265 110.7785 108.5023 108.0352 107.7386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 39 39 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 3 3 3 18 18 18 19 19 19 5 5 20 20 21 21 4 4 4 6 6 6 4 4 28 28 10 10 10 14 14 14 10 10 10 13 13 13 1 1 1 12 12 12 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 15 32 5 16 17 5 16 17 5 16 17 7 10 7 10 7 10 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 6 11 6 11 12 28 12 28 7 20 21 7 20 21 7 20 21 4 11 4 11 4 11 29 30 31 29 30 31 13 14 13 14 1 15 32 1 15 32 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -170.8669 -47.0598 72.2189 43.7479 -76.757 167.0953 -77.305 162.1902 46.0424 165.0389 44.534 -71.6137 -10.7624 167.5552 110.7939 -70.8885 -130.1928 48.1248 56.606 176.3566 -63.7624 -65.6067 54.1438 174.0249 173.8496 -66.3998 53.4812 50.8646 170.0382 -68.423 172.4292 -68.3973 53.1416 -67.9725 51.2011 172.7399 -62.2692 176.1782 58.3576 58.3908 -63.1617 179.0177 175.6264 54.0738 -63.7468 -3.6811 174.1457 178.1122 -4.061 121.4387 -56.3512 -60.2348 121.9752 46.1715 -75.7221 168.5023 167.9094 46.0157 -69.7599 -74.6083 163.4981 47.7225 -14.7454 167.2255 107.6941 -70.3349 -138.1003 43.8707 109.1341 -11.9901 -133.2509 -72.8586 166.0171 44.7563 -178.9006 0.2524 -1.1288 178.0242 -126.5003 111.7661 -9.2288 54.278 -67.4557 171.5494 110.1626 -10.4681 -131.9337 -70.6648 168.7045 47.2389 -56.657 -177.197 63.3959 62.8081 -57.7319 -177.139 -176.2274 63.2326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.937102 0.000000 7.225292 1.553224 0.000000 4.686787 1.546811 2.563983 0.000000 7.462528 2.550047 1.518190 2.903183 0.000000 6.582847 2.997034 2.490285 2.519526 1.521217 0.000000 5.080759 2.544135 2.872184 1.356939 2.555748 1.515402 0.000000 6.320045 1.546100 2.522835 2.526240 3.176481 3.891575 3.498255 0.000000 6.147254 1.548476 2.476810 2.567733 3.845198 4.265430 3.701704 2.511825 0.000000 3.397194 2.539987 3.880600 1.453781 4.341469 3.867650 2.460305 3.137472 2.991067 0.000000 4.523454 3.976940 4.361230 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AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042765 0.000000 7.362586 1.556834 0.000000 4.816663 1.554270 2.565883 0.000000 7.539861 2.576516 1.539458 2.913076 0.000000 6.729919 3.038515 2.510296 2.548102 1.539999 0.000000 5.234530 2.570736 2.880490 1.375856 2.563256 1.525816 0.000000 6.234142 1.558556 2.552583 2.537030 3.232459 3.974030 3.549579 0.000000 6.321417 1.558038 2.512690 2.560137 3.894015 4.296110 3.707295 2.524715 0.000000 3.506418 2.574073 3.915493 1.490852 4.390805 3.929374 2.508527 3.162775 2.974480 0.000000 4.671240 3.992181 4.376548 2.553261 3.912110 2.546026 1.518700 4.885563 4.951478 3.011370 0.000000 2.411552 3.702500 5.043510 2.569737 5.277013 4.718918 3.263992 3.862064 4.227853 1.368083 3.327292 0.000000 1.486630 4.913878 6.353741 3.929816 6.743299 6.184861 4.692675 5.003592 5.069101 2.493953 4.574127 1.525392 0.000000 2.909519 4.303943 5.430444 3.145621 5.259940 4.658379 3.406001 4.185917 5.227428 2.552168 3.287554 1.513162 2.582561 0.000000 2.490304 5.559164 7.073247 4.880853 7.517351 7.196820 5.792530 5.229616 5.678484 3.547389 5.862617 2.571253 1.545625 3.212432 0.000000 7.649833 2.184672 1.109803 2.938930 2.165929 2.716261 3.113262 3.489414 2.602995 4.216428 4.468450 5.470094 6.699847 6.023076 7.572293 0.000000 8.198733 2.181381 1.108157 3.504747 2.194638 3.485817 3.947372 2.663920 2.828165 4.738448 5.456592 5.832583 7.084857 6.207252 7.632331 1.782159 0.000000 8.606432 3.535628 2.189589 3.975464 1.106946 2.186163 3.505191 4.161463 4.690982 5.463271 4.725083 6.372328 7.838484 6.317925 8.623326 2.531230 2.508077 0.000000 7.479834 2.814567 2.183180 3.157530 1.107456 2.180446 2.938518 2.908526 4.289490 4.513152 4.225976 5.182275 6.667675 4.931242 7.263657 3.089430 2.561440 1.778183 0.000000 7.268541 3.620201 2.885537 3.177318 2.183182 1.112277 2.158050 4.796276 4.598102 4.492319 2.873565 5.403054 6.784255 5.507637 7.919573 2.648612 3.850751 2.439861 3.085899 0.000000 6.988000 3.969216 3.476744 3.338966 2.191315 1.109949 2.154971 4.655852 5.325372 4.589962 2.667652 5.126584 6.613918 4.745551 7.600487 3.777755 4.347301 2.600290 2.453469 1.767248 0.000000 6.478031 2.215011 2.786859 2.842161 2.914481 3.704804 3.498491 1.104902 3.503067 3.636822 4.780989 4.116325 5.396946 4.034209 5.608043 3.852429 2.920771 3.810056 2.247324 4.672761 4.157752 0.000000 5.488736 2.206316 3.519916 2.737790 4.176114 4.662016 3.909869 1.105361 2.822688 2.803688 5.034113 3.241035 4.181384 3.669756 4.213868 4.348623 3.719554 5.172108 3.819639 5.504871 5.291049 1.784311 0.000000 7.193847 2.205505 2.832577 3.506597 3.722491 4.737895 4.510676 1.107275 2.712969 4.119772 5.912116 4.868462 5.885167 5.251146 5.966397 3.730326 2.495379 4.461921 3.421488 5.471294 5.459898 1.792480 1.792668 0.000000 7.369682 2.192954 2.662609 3.514196 4.175851 4.888736 4.570980 2.821196 1.106878 4.044135 5.912882 5.249183 6.066273 6.173049 6.526671 2.746998 2.535909 4.795371 4.554527 5.149100 5.922771 3.795851 3.285123 2.559193 0.000000 5.763854 2.222947 3.494369 2.903145 4.767610 5.066076 4.216737 2.719069 1.104666 2.758896 5.297260 3.837879 4.407222 4.992329 4.853780 3.684511 3.775475 5.651602 5.007955 5.458333 6.029343 3.781101 2.570545 2.933089 1.782707 0.000000 6.399621 2.213181 2.834455 2.768712 4.154088 4.287100 3.692436 3.501940 1.106129 3.160466 4.776292 4.506532 5.284464 5.607973 6.121410 2.483573 3.336109 4.867671 4.774134 4.334466 5.367757 4.381504 3.796866 3.773982 1.789897 1.793260 0.000000 3.742805 2.888277 4.252775 2.203046 5.021154 4.640332 3.293228 3.616629 2.673598 1.102148 3.786500 2.105001 2.621569 3.517574 3.655373 4.363529 4.998221 6.041031 5.275861 5.027391 5.430414 4.328382 3.214239 4.386110 3.745934 2.244069 2.682196 0.000000 4.784689 4.612621 4.971058 3.219736 4.241642 2.928641 2.182313 5.232071 5.750274 3.628941 1.109247 3.595672 4.854218 3.065220 6.011889 5.231886 5.992688 5.019517 4.319126 3.446353 2.634888 4.912595 5.343715 6.293257 6.681241 6.051801 5.716696 4.551589 0.000000 3.723935 4.255741 4.940607 2.717410 4.746760 3.500831 2.191680 5.127393 4.965134 2.598939 1.101493 2.740710 3.746363 2.991336 5.152721 4.992115 6.008220 5.636643 5.038896 3.783649 3.744304 5.185730 5.061243 6.170843 6.016939 5.107451 4.739778 3.242458 1.785822 0.000000 5.502277 4.630889 4.734189 3.332115 4.200181 2.691261 2.163302 5.703833 5.488617 3.907442 1.108372 4.351811 5.504729 4.380163 6.867795 4.605523 5.832617 4.815182 4.709005 2.594223 2.756764 5.615258 5.966196 6.665056 6.397876 5.957542 5.129444 4.519415 1.775702 1.795414 0.000000 2.127748 4.902537 6.347694 4.037482 6.941485 6.403961 4.909251 5.201738 4.728959 2.552148 4.868949 2.154578 1.111800 3.505296 2.172958 6.543465 7.066121 8.011032 7.014117 6.866215 6.978104 5.782171 4.428409 5.989342 5.718959 3.995050 4.798558 2.200483 5.364800 3.978742 5.679334 0.000000 2.685923 5.130139 6.140015 3.789418 5.821088 4.965269 3.726367 5.192267 6.046204 3.207948 3.131796 2.160561 2.937131 1.106018 3.758860 6.629501 7.007369 6.826212 5.567802 5.713751 4.899683 4.994787 4.744078 6.279052 7.043772 5.856780 6.278285 4.115584 2.722288 2.735602 4.123940 3.856763 0.000000 3.962757 3.780045 4.698947 2.725424 4.334453 3.822854 2.798216 3.626237 4.962479 2.697945 2.956749 2.170389 3.519187 1.102137 4.116961 5.382694 5.457632 5.360600 3.916608 4.776029 3.833685 3.258795 3.366527 4.707277 5.828390 4.933899 5.400210 3.782860 2.640094 3.045256 4.040963 4.317220 1.794618 0.000000 3.130124 4.947063 6.140137 4.012879 6.002469 5.578923 4.410983 4.501211 5.824132 3.336028 4.380645 2.174770 2.782621 1.106197 2.851318 6.834988 6.793413 7.056371 5.520018 6.494651 5.624840 4.302997 3.817345 5.477867 6.693590 5.456357 6.339410 4.195091 4.068123 4.081511 5.472076 3.831109 1.772425 1.795425 0.000000 2.734773 5.953451 7.402235 5.224023 7.654917 7.331084 5.994052 5.449824 6.316956 4.045642 5.995615 2.868236 2.198523 2.949733 1.104063 8.008126 7.954508 8.752710 7.265412 8.147707 7.588070 5.621510 4.452182 6.228195 7.148939 5.583040 6.834597 4.403963 5.940917 5.379708 7.048167 3.100703 3.442256 3.856520 2.256982 0.000000 3.450641 5.058815 6.599216 4.684398 7.192164 7.090293 5.776383 4.569373 5.066500 3.471323 6.125945 2.823189 2.193801 3.577264 1.104839 7.146988 7.027123 8.282087 6.915527 7.836743 7.589664 5.060535 3.495485 5.166138 5.796679 4.169565 5.645712 3.485098 6.354074 5.530727 7.142687 2.537782 4.357194 4.268024 3.223441 1.792714 0.000000 2.785454 6.508696 8.041775 5.844697 8.556833 8.202600 6.761767 6.227372 6.453170 4.438225 6.742098 3.524958 2.197992 4.220062 1.107840 8.475809 8.590834 9.661521 8.343684 8.869528 8.627540 6.670366 5.193597 6.898701 7.279353 5.544913 6.825000 4.355532 6.924261 5.933377 7.696150 2.495545 4.617251 5.179337 3.843207 1.789868 1.787125 0.000000 0.991481 6.867435 8.239848 5.719080 8.485128 7.707884 6.205084 6.994223 7.020017 4.342082 5.646187 3.275498 2.033672 3.781663 2.571977 8.517765 9.039494 9.559571 8.411562 8.234058 7.978887 7.286526 6.167634 7.899968 8.040670 6.358533 7.100307 4.427743 5.756650 4.672072 6.443982 2.465932 3.568977 4.864094 3.805359 2.845890 3.617165 2.455839 0.000000 0.9572738 0.3609167 0.3021164 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8993 LenP2D= 29622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.07D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.761956815077 -621.888903353024 -0.126946537948 -622.186466329213 -0.297562976189 -622.190672781240 -0.004206452027 -622.196506218034 -0.005833436794 -622.197090904579 -0.000584686545 -622.197127305015 -0.000036400436 -622.197130258905 -0.000002953890 -622.197445026683 -0.000314767778 -622.197445380237 -0.000000353554 -622.197445280574 0.000000099663 -622.197445535167 -0.000000254593 -622.197445537468 -0.000000002302 -622.197445537673 -0.000000000205 -622.197445537686 -0.000000000013 -622.197445537690 -0.000000000003 -622.197445538 16 6.197421315156e+02 -3.593531382508e+03 1.278187165934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28841969e-01 -4.45723179e-01 -2.54966341e-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 8 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 1 1 1 1 0.004440691 0.033269356 0.013538186 -0.009843487 -0.002584514 0.002711462 0.002044219 0.000747420 -0.000505954 -0.008357974 -0.011557271 -0.002025765 -0.003400976 0.001025474 -0.001357709 -0.000181165 -0.002094210 -0.001163863 -0.005378190 0.017315006 -0.007999659 0.002931622 -0.000501269 -0.001718656 0.004179494 -0.000259610 0.000237679 -0.014454351 -0.007357867 0.012214870 -0.018842126 0.008450155 0.027439454 0.026445906 0.012976937 -0.006662444 -0.011829945 -0.010381691 -0.012757466 0.017404266 -0.018259097 -0.022666140 0.004940165 -0.006176712 -0.004542462 0.000533719 0.001070340 0.007220811 -0.001502383 -0.007607475 -0.001662441 -0.007122452 0.002440076 -0.000594734 0.001883021 -0.001909505 -0.006879186 -0.002943591 0.005569468 0.006577233 0.002571856 0.008768486 -0.002006485 -0.000502146 0.004607585 -0.004163703 0.006518755 -0.001560186 0.000241363 -0.005636702 -0.004748343 0.000261505 -0.005863786 -0.002530305 -0.001743988 0.006209883 -0.002972729 -0.000240571 0.000162098 0.002916358 0.005656588 0.002589625 -0.008808473 0.003312115 0.005783229 0.000864933 -0.004161212 0.008098376 -0.004937027 -0.005897380 -0.008781623 0.006475918 0.003263623 -0.009938404 -0.010641468 0.002377605 -0.002566169 0.004907635 0.002291671 -0.008201320 0.003745279 0.006893824 0.011003629 -0.003624898 -0.004336869 -0.001666614 0.006076894 -0.003454839 -0.002954522 -0.003693335 -0.004393127 0.005821765 -0.006524092 0.001778819 0.016405604 -0.002497246 0.004917843 0.033269356 0.008423016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.223620259498 -622.223639677258 -0.000019417760 -622.223639683266 -0.000000006008 -622.223639921792 -0.000000238526 -622.223639952104 -0.000000030313 -622.223639957935 -0.000000005831 -622.223639958244 -0.000000000309 -622.223639958238 0.000000000006 -622.223639958 8 6.188111164953e+02 -3.567491670774e+03 1.265740598907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750436 -9.948618 -9.906477 -9.900098 -9.894675 -9.889778 -9.889074 -9.886165 -9.886032 -9.883154 -9.880437 -9.875008 -9.873048 -9.871727 -9.871703 -0.915984 -0.762096 -0.725782 -0.702087 -0.680810 -0.654092 -0.623234 -0.605763 -0.597110 -0.593096 -0.560254 -0.522374 -0.495771 -0.465213 -0.447370 -0.421290 -0.415400 -0.406034 -0.391544 -0.386825 -0.377815 -0.367743 -0.365338 -0.356139 -0.350533 -0.344411 -0.338283 -0.331607 -0.330758 -0.324933 -0.313555 -0.309432 -0.301449 -0.296287 -0.293968 -0.290629 -0.269510 -0.267889 -0.261373 -0.245342 -0.214725 -0.211279 -0.178965 -0.025736 0.017613 0.050815 0.085203 0.089307 0.096743 0.102179 0.114336 0.116427 0.120834 0.125341 0.131158 0.135563 0.138386 0.146347 0.146944 0.154881 0.158437 0.162328 0.163796 0.167990 0.173228 0.176450 0.182768 0.191596 0.194339 0.197722 0.200300 0.201740 0.211032 0.217534 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29.118842 15.960366 15.960075 15.955783 15.956134 15.956381 15.955016 15.956972 15.953869 15.957804 15.957257 15.956233 15.955450 15.956301 15.955577 2.514039 1.361741 1.509493 1.385778 1.463464 1.479246 1.415878 1.328839 1.406815 1.402493 1.500752 1.438399 1.408285 1.380014 1.317466 1.159986 1.055118 1.149218 1.078575 1.110183 1.149524 1.065806 0.970564 1.063935 1.115407 1.106442 1.028212 1.035517 1.132894 1.249122 1.086713 1.217551 1.342599 1.215070 1.303865 1.251303 1.921833 1.224713 1.369714 1.462816 1.534875 1.920242 1.258997 1.507372 1.494231 1.320162 1.083626 1.181832 1.051146 1.101344 1.119298 1.222876 1.220076 1.155545 1.107366 1.072854 1.141678 1.218887 1.208202 0.950356 1.154472 1.058038 1.002170 1.060799 1.158830 1.072884 1.086000 1.161896 1.385154 1.174179 1.072651 1.245669 1.347275 1.283064 1.326708 1.271809 1.311101 1.521784 1.321550 1.402651 1.565492 1.194807 1.495852 1.203094 1.410630 1.283226 1.567265 1.424825 1.382855 1.559369 1.877827 1.433462 1.528178 2.029112 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38 39 O 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 H H H H -0.437196 0.245197 -0.458490 0.237158 -0.471472 -0.504498 0.193661 -0.774139 -0.792497 -0.522440 -0.850300 0.502600 -0.259361 -0.864915 -0.752117 0.204005 0.203390 0.208565 0.214340 0.220517 0.214200 0.227597 0.224712 0.214155 0.221989 0.214364 0.227527 0.234881 0.232246 0.261959 0.224549 0.211403 0.256861 0.239895 0.231714 0.236774 0.233961 0.209183 0.340026 0.00000 -9.88978 -9.88907 -9.88616 -9.88603 -9.88315 -9.88044 -9.87501 -9.87305 -9.87173 -9.87170 -0.91598 -0.76210 -0.72578 -0.70209 -0.68081 -0.65409 -0.62323 -0.60576 -0.59711 -0.59310 -0.56025 -0.52237 -0.49577 -0.46521 -0.44737 -0.42129 -0.41540 -0.40603 -0.39154 -0.38682 -0.37782 -0.36774 -0.36534 -0.35614 -0.35053 -0.34441 -0.33828 -0.33161 -0.33076 -0.32493 -0.31355 -0.30943 -0.30145 -0.29629 -0.29397 -0.29063 -0.26951 -0.26789 -0.26137 -0.24534 -0.21472 -0.21128 -0.17897 -0.02574 0.01761 0.05082 0.08520 0.08931 0.09674 0.10218 0.11434 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22.65934 22.67074 22.67682 22.69897 22.72147 22.79076 22.80211 41.50353 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75044 -9.94862 -9.90648 -9.90010 -9.89467 -9.88978 -9.88907 -9.88616 -9.88603 -9.88315 -9.88044 -9.87501 -9.87305 -9.87173 -9.87170 -0.91598 -0.76210 -0.72578 -0.70209 -0.68081 -0.65409 -0.62323 -0.60576 -0.59711 -0.59310 -0.56025 -0.52237 -0.49577 -0.46521 -0.44737 -0.42129 -0.41540 -0.40603 -0.39154 -0.38682 -0.37782 -0.36774 -0.36534 -0.35614 -0.35053 -0.34441 -0.33828 -0.33161 -0.33076 -0.32493 -0.31355 -0.30943 -0.30145 -0.29629 -0.29397 -0.29063 -0.26951 -0.26789 -0.26137 -0.24534 -0.21472 -0.21128 -0.17897 -0.02574 0.01761 0.05082 0.08520 0.08931 0.09674 0.10218 0.11434 0.11643 0.12083 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37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13239 0.85945 0.94564 0.92690 0.98388 1.09952 1.34310 0.22388 0.41086 0.53655 1.17440 0.81392 0.72255 0.54387 0.85705 0.85300 0.84933 -0.00354 -0.01022 -0.03647 1.17431 0.81417 0.72206 0.64948 0.86664 0.88182 0.90535 0.12630 0.12084 0.17305 1.17439 0.81383 0.74234 0.48476 0.87788 0.90412 0.79341 -0.06971 -0.11048 0.21022 1.17428 0.81422 0.72149 0.63410 0.90365 0.85967 0.89749 0.20541 0.07041 0.17342 1.17427 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0.26416 0.50837 0.27360 0.50909 0.23573 0.50950 0.27807 0.51859 0.27529 0.50516 0.24447 0.51007 0.25564 0.51069 0.27784 0.50896 0.26092 0.50806 0.25874 0.51038 0.28111 0.49113 0.17206 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 O 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 H H H H -0.462165 0.236108 -0.434024 0.179249 -0.454158 -0.492645 0.207014 -0.754998 -0.776959 -0.503312 -0.813223 0.483634 -0.221400 -0.820488 -0.723678 0.196324 0.196458 0.203381 0.204376 0.213540 0.210731 0.220750 0.225449 0.208715 0.215326 0.218757 0.220903 0.219797 0.218028 0.255183 0.212430 0.206122 0.250364 0.234293 0.211477 0.230117 0.233198 0.208512 0.336812 0.00000 1.64356594e-01 -5.43068093e-01 -1.26531928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4178 -1.3803 -0.3216 1.4776 -83.9177 -93.9118 -95.0241 -7.2615 -0.2584 -1.7626 7.0335 -2.9606 -4.0729 -7.2615 -0.2584 -1.7626 63.5256 2.0760 12.2778 -7.3647 -24.2601 9.9771 1.1640 0.2622 3.3751 -6.1608 -3056.8223 -1283.9544 -512.9845 -33.5264 85.3512 48.2532 -34.8956 27.0439 -41.2594 -811.5523 -666.8341 -304.7993 -21.5993 10.8956 8.9043 0 -622.22364 7.761E-9 2.561E-5 5.2292238,-2.2011172,-3.0281066,-5.3987549,-0.1921509,-1.3104639 C01 [X(C14H24O1)] 0.1643566 -0.5430681 -0.1265319 @ 0.000079598 0.000076361 0.000039624 -0.000010137 0.000046546 -0.000042333 0.000012453 -0.000009399 -0.000010845 0.000016524 -0.000039009 -0.000030459 0.000003827 -0.000002878 0.000018709 0.000012180 -0.000024264 0.000024187 0.000017183 0.000026658 0.000024115 -0.000010640 -0.000003197 0.000015471 0.000003160 -0.000009458 0.000016203 -0.000067159 -0.000019345 0.000059343 -0.000015436 -0.000019957 -0.000020878 0.000034071 0.000031967 -0.000027137 -0.000120805 -0.000117211 -0.000044915 -0.000015652 0.000021107 0.000036936 -0.000003826 0.000023893 0.000034219 -0.000002287 -0.000006412 -0.000009978 -0.000000093 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AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000103499 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25235.inp" -scrdir="/scratch/" chk=000103499-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 000103499 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 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000144 0.000052 0.105575 0.027304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.7163159415 198 456 198 58 58 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 39 39 39 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 0 184.14919999999995 AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042765 0.000000 7.362586 1.556834 0.000000 4.816663 1.554270 2.565882 0.000000 7.539861 2.576516 1.539458 2.913075 0.000000 6.729920 3.038515 2.510296 2.548102 1.539998 0.000000 5.234530 2.570737 2.880491 1.375856 2.563256 1.525816 0.000000 6.234142 1.558555 2.552582 2.537029 3.232459 3.974029 3.549579 0.000000 6.321417 1.558037 2.512690 2.560136 3.894015 4.296110 3.707295 2.524715 0.000000 3.506418 2.574073 3.915492 1.490852 4.390805 3.929374 2.508527 3.162775 2.974480 0.000000 4.671241 3.992182 4.376548 2.553261 3.912110 2.546027 1.518699 4.885563 4.951478 3.011370 0.000000 2.411552 3.702501 5.043510 2.569738 5.277013 4.718919 3.263993 3.862064 4.227853 1.368084 3.327292 0.000000 1.486630 4.913878 6.353741 3.929816 6.743299 6.184862 4.692675 5.003592 5.069101 2.493953 4.574127 1.525392 0.000000 2.909519 4.303944 5.430444 3.145622 5.259940 4.658379 3.406001 4.185917 5.227428 2.552168 3.287555 1.513161 2.582561 0.000000 2.490304 5.559165 7.073247 4.880853 7.517351 7.196821 5.792531 5.229616 5.678484 3.547390 5.862617 2.571253 1.545626 3.212432 0.000000 7.649833 2.184673 1.109803 2.938929 2.165928 2.716261 3.113263 3.489415 2.602995 4.216428 4.468450 5.470095 6.699848 6.023076 7.572293 0.000000 8.198733 2.181380 1.108156 3.504746 2.194638 3.485816 3.947372 2.663920 2.828164 4.738448 5.456592 5.832583 7.084857 6.207252 7.632331 1.782159 0.000000 8.606432 3.535628 2.189589 3.975464 1.106945 2.186162 3.505191 4.161462 4.690982 5.463271 4.725082 6.372328 7.838484 6.317925 8.623326 2.531230 2.508077 0.000000 7.479834 2.814567 2.183180 3.157530 1.107457 2.180446 2.938519 2.908526 4.289490 4.513152 4.225976 5.182276 6.667675 4.931242 7.263658 3.089430 2.561440 1.778182 0.000000 7.268541 3.620201 2.885537 3.177317 2.183181 1.112277 2.158050 4.796275 4.598101 4.492318 2.873565 5.403054 6.784254 5.507637 7.919572 2.648611 3.850750 2.439861 3.085899 0.000000 6.988001 3.969216 3.476744 3.338967 2.191314 1.109949 2.154971 4.655851 5.325372 4.589962 2.667652 5.126584 6.613918 4.745551 7.600487 3.777755 4.347300 2.600289 2.453469 1.767247 0.000000 6.478031 2.215012 2.786859 2.842161 2.914481 3.704804 3.498491 1.104902 3.503067 3.636822 4.780989 4.116325 5.396946 4.034208 5.608043 3.852430 2.920771 3.810056 2.247324 4.672761 4.157752 0.000000 5.488736 2.206316 3.519916 2.737789 4.176114 4.662016 3.909869 1.105362 2.822688 2.803688 5.034112 3.241034 4.181384 3.669756 4.213867 4.348623 3.719554 5.172108 3.819639 5.504871 5.291048 1.784311 0.000000 7.193848 2.205505 2.832576 3.506596 3.722491 4.737896 4.510676 1.107275 2.712969 4.119772 5.912116 4.868462 5.885167 5.251146 5.966397 3.730326 2.495379 4.461921 3.421489 5.471294 5.459898 1.792481 1.792669 0.000000 7.369682 2.192953 2.662609 3.514195 4.175851 4.888736 4.570980 2.821196 1.106878 4.044134 5.912882 5.249182 6.066273 6.173048 6.526670 2.746998 2.535909 4.795371 4.554527 5.149100 5.922771 3.795852 3.285123 2.559192 0.000000 5.763854 2.222946 3.494368 2.903145 4.767609 5.066076 4.216738 2.719068 1.104665 2.758896 5.297260 3.837879 4.407222 4.992329 4.853780 3.684511 3.775475 5.651602 5.007955 5.458333 6.029342 3.781101 2.570545 2.933088 1.782706 0.000000 6.399621 2.213181 2.834455 2.768711 4.154088 4.287100 3.692436 3.501940 1.106129 3.160465 4.776291 4.506532 5.284463 5.607972 6.121410 2.483573 3.336109 4.867671 4.774134 4.334466 5.367757 4.381504 3.796866 3.773981 1.789897 1.793260 0.000000 3.742805 2.888278 4.252776 2.203047 5.021154 4.640333 3.293229 3.616629 2.673598 1.102148 3.786500 2.105002 2.621569 3.517574 3.655374 4.363529 4.998221 6.041031 5.275862 5.027391 5.430415 4.328383 3.214239 4.386110 3.745933 2.244069 2.682196 0.000000 4.784690 4.612622 4.971058 3.219737 4.241642 2.928642 2.182313 5.232071 5.750274 3.628941 1.109248 3.595672 4.854218 3.065221 6.011890 5.231886 5.992689 5.019517 4.319127 3.446353 2.634889 4.912595 5.343715 6.293258 6.681242 6.051801 5.716696 4.551589 0.000000 3.723935 4.255743 4.940607 2.717411 4.746761 3.500832 2.191681 5.127393 4.965134 2.598939 1.101493 2.740710 3.746362 2.991336 5.152721 4.992116 6.008220 5.636643 5.038897 3.783649 3.744304 5.185730 5.061243 6.170844 6.016939 5.107451 4.739779 3.242459 1.785822 0.000000 5.502278 4.630891 4.734190 3.332116 4.200181 2.691262 2.163303 5.703834 5.488617 3.907442 1.108372 4.351812 5.504729 4.380164 6.867795 4.605524 5.832618 4.815183 4.709006 2.594224 2.756765 5.615258 5.966196 6.665056 6.397877 5.957543 5.129445 4.519416 1.775702 1.795414 0.000000 2.127747 4.902538 6.347694 4.037483 6.941485 6.403962 4.909251 5.201738 4.728959 2.552149 4.868948 2.154578 1.111800 3.505296 2.172958 6.543466 7.066121 8.011032 7.014118 6.866215 6.978105 5.782171 4.428409 5.989343 5.718959 3.995051 4.798558 2.200483 5.364800 3.978742 5.679334 0.000000 2.685923 5.130139 6.140015 3.789419 5.821089 4.965269 3.726367 5.192267 6.046204 3.207948 3.131796 2.160561 2.937130 1.106018 3.758860 6.629502 7.007369 6.826212 5.567803 5.713750 4.899684 4.994787 4.744078 6.279053 7.043772 5.856781 6.278285 4.115585 2.722289 2.735601 4.123940 3.856763 0.000000 3.962758 3.780046 4.698947 2.725425 4.334453 3.822854 2.798216 3.626236 4.962479 2.697946 2.956749 2.170389 3.519187 1.102137 4.116961 5.382694 5.457632 5.360599 3.916608 4.776029 3.833685 3.258795 3.366527 4.707277 5.828390 4.933900 5.400210 3.782861 2.640094 3.045257 4.040963 4.317220 1.794619 0.000000 3.130124 4.947064 6.140137 4.012880 6.002469 5.578924 4.410983 4.501211 5.824132 3.336028 4.380645 2.174770 2.782621 1.106197 2.851318 6.834989 6.793413 7.056371 5.520019 6.494650 5.624841 4.302997 3.817345 5.477868 6.693590 5.456357 6.339410 4.195091 4.068123 4.081511 5.472076 3.831109 1.772425 1.795425 0.000000 2.734773 5.953452 7.402234 5.224023 7.654917 7.331084 5.994051 5.449824 6.316956 4.045642 5.995615 2.868235 2.198523 2.949732 1.104063 8.008126 7.954508 8.752709 7.265412 8.147706 7.588070 5.621509 4.452182 6.228196 7.148938 5.583040 6.834597 4.403963 5.940917 5.379707 7.048167 3.100703 3.442255 3.856520 2.256982 0.000000 3.450641 5.058815 6.599215 4.684398 7.192164 7.090293 5.776383 4.569373 5.066500 3.471324 6.125944 2.823188 2.193802 3.577263 1.104839 7.146988 7.027123 8.282086 6.915527 7.836742 7.589663 5.060534 3.495485 5.166138 5.796679 4.169565 5.645711 3.485098 6.354074 5.530727 7.142687 2.537783 4.357193 4.268024 3.223441 1.792714 0.000000 2.785454 6.508696 8.041775 5.844697 8.556833 8.202601 6.761767 6.227372 6.453170 4.438226 6.742098 3.524958 2.197992 4.220062 1.107840 8.475810 8.590834 9.661521 8.343684 8.869527 8.627540 6.670366 5.193597 6.898701 7.279353 5.544914 6.825000 4.355533 6.924261 5.933377 7.696151 2.495546 4.617250 5.179337 3.843207 1.789868 1.787125 0.000000 0.991480 6.867435 8.239848 5.719080 8.485127 7.707884 6.205084 6.994222 7.020017 4.342082 5.646187 3.275497 2.033672 3.781662 2.571977 8.517765 9.039494 9.559570 8.411563 8.234058 7.978887 7.286526 6.167634 7.899968 8.040670 6.358534 7.100306 4.427743 5.756649 4.672072 6.443981 2.465932 3.568977 4.864094 3.805359 2.845890 3.617166 2.455840 0.000000 C14H24O 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 0 184.14919999999995 AuxInfo=1/0/N:11,14,15,8,9,5,6,3,10,7,12,13,4,2,1/E:(4,5)/CRV:9.3,10.3,11.3,13.3/rA:39OCCC3CCC3CCC3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s12;s13;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9572738 0.3609167 0.3021164 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= 9591 NPrTT= 47358 LenC2= 8993 LenP2D= 29622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.07D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.816413934325 -621.932499405896 -0.116085471571 -622.209156492719 -0.276657086823 -622.215314310864 -0.006157818144 -622.222688237881 -0.007373927017 -622.223657049953 -0.000968812072 -622.223700244292 -0.000043194339 -622.223704538982 -0.000004294690 -622.223634006973 0.000070532009 -622.223634012230 -0.000000005257 -622.223634494450 -0.000000482219 -622.223634707527 -0.000000213077 -622.223634710774 -0.000000003247 -622.223634711029 -0.000000000255 -622.223634711043 -0.000000000014 -622.223634711036 0.000000000007 -622.223634711 16 6.188111436357e+02 -3.567491562394e+03 1.265740468106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025994. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 2.28D+02 9.39D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 5.63D+01 2.65D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 8.27D-02 2.41D-02. 117 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 1.42D-05 3.59D-04. 48 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 9.21D-10 3.30D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 3.95D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.742 6.222 157.658 -4.143 2.752 122.580 290.440 13.068 272.716 -16.336 10.884 213.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2771.800S 2017-07-29T19:14:21.000+02:00 -18.75043 -9.94862 -9.90647 -9.90011 -9.89469 -9.88978 -9.88909 -9.88616 -9.88604 -9.88314 -9.88043 -9.87500 -9.87305 -9.87173 -9.87171 -0.91598 -0.76209 -0.72578 -0.70209 -0.68081 -0.65409 -0.62324 -0.60576 -0.59711 -0.59310 -0.56026 -0.52237 -0.49577 -0.46521 -0.44737 -0.42129 -0.41540 -0.40603 -0.39154 -0.38682 -0.37781 -0.36774 -0.36534 -0.35614 -0.35053 -0.34442 -0.33829 -0.33160 -0.33076 -0.32494 -0.31355 -0.30943 -0.30145 -0.29629 -0.29397 -0.29063 -0.26951 -0.26789 -0.26137 -0.24534 -0.21473 -0.21128 -0.17898 -0.02574 0.01760 0.05082 0.08521 0.08930 0.09675 0.10217 0.11434 0.11643 0.12082 0.12534 0.13115 0.13556 0.13838 0.14634 0.14694 0.15488 0.15844 0.16233 0.16380 0.16799 0.17322 0.17645 0.18277 0.19160 0.19434 0.19772 0.20030 0.20174 0.21103 0.21753 0.22261 0.22583 0.22830 0.23440 0.24670 0.25162 0.25579 0.26646 0.27065 0.27529 0.28777 0.29343 0.30149 0.31321 0.32213 0.33212 0.34233 0.34346 0.35952 0.36215 0.37142 0.38162 0.39006 0.39729 0.40355 0.41087 0.41175 0.41988 0.42484 0.44458 0.45523 0.46437 0.47398 0.49552 0.50358 0.50612 0.51136 0.52809 0.54079 0.54254 0.55705 0.56806 0.59555 0.61031 0.62479 0.63176 0.65172 0.66322 0.69060 0.70208 0.73675 0.75949 0.79681 0.81695 0.83779 0.88535 0.89548 0.90385 0.91558 0.92646 0.95935 0.96597 0.97578 0.99761 1.01088 1.01965 1.02706 1.06543 1.07139 1.08200 1.09388 1.10312 1.10944 1.11895 1.13398 1.15234 1.15588 1.16229 1.18152 1.18763 1.20717 1.21141 1.21708 1.22689 1.25054 1.28755 1.32070 1.33100 1.35688 1.37837 1.41501 1.44767 1.47497 1.67804 22.39917 22.52231 22.58354 22.59686 22.60598 22.62341 22.65137 22.65933 22.67074 22.67682 22.69898 22.72148 22.79077 22.80210 41.50353 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 O 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 H H H H -0.462203 0.236381 -0.433906 0.178863 -0.454084 -0.492581 0.207144 -0.755102 -0.776924 -0.503301 -0.813299 0.483640 -0.221246 -0.820598 -0.723750 0.196266 0.196423 0.203345 0.204335 0.213503 0.210701 0.220761 0.225457 0.208715 0.215301 0.218756 0.220905 0.219862 0.218042 0.255206 0.212454 0.206092 0.250349 0.234332 0.211493 0.230116 0.233220 0.208516 0.336814 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 O C C C C C C C C C C C C C C -0.125389 0.236381 -0.041217 0.178863 -0.046404 -0.068377 0.207144 -0.100169 -0.121962 -0.283438 -0.127596 0.483640 -0.015154 -0.124424 -0.051897 0.00000 -1.87048340e-01 -5.45350737e-01 7.37031519e-02 1.89742092e+02 6.22199687e+00 1.57657780e+02 -4.14321117e+00 2.75172767e+00 1.22579527e+02 -12.3651 -3.6264 -0.0009 -0.0008 0.0000 7.9103 27.2444 45.1259 57.6399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8680 44.7770 57.6201 76.0293 117.7872 143.1211 167.0256 193.3755 207.2579 210.7240 217.2898 229.3193 253.5524 256.1281 264.0825 279.8109 291.8308 308.9008 342.5143 362.2996 391.2744 394.4749 415.2905 434.0807 479.1736 501.5823 535.2503 557.7486 577.5513 640.8581 708.4772 782.8757 793.9190 837.8614 859.8492 867.0870 877.0654 900.0691 925.9067 937.6529 956.1003 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