Gaussian 09 GINC-KIMIK2034 CBGUSER 000162053 EM64L-G09RevD.01 4-Sep-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 164.11649999999997 0 1 AuxInfo=1/0/N:9,12,10,11,13,5,4,6,3,8,7,2,1/E:(3,4)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s6;s2s3;s3;s7;s7;s8;s1;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13763.inp" -scrdir="/scratch/" chk=000162053.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 000162053 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 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 15.9949146 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 13 8 34 4 8 9 14 5 15 16 6 17 18 7 19 20 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 1.4292 1.4183 1.4285 0.9724 1.5457 1.5472 1.5318 1.0991 1.5348 1.0967 1.0967 1.5358 1.0956 1.0947 1.5422 1.0976 1.0984 1.5323 1.5302 1.5249 1.0968 1.0946 1.0953 1.0947 1.0963 1.0952 1.0961 1.0957 1.0962 1.0955 1.0932 1.0959 1.0947 1.0923 1.0959 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 8 8 9 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 1 1 1 6 6 10 2 2 2 3 3 12 3 3 3 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 1 35 35 36 1 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 34 8 9 14 9 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 10 11 10 11 11 3 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 111.2419 107.5922 112.4764 111.8425 106.8694 110.9442 106.7964 107.5711 113.2926 109.8386 109.5504 108.7805 108.3542 106.8087 110.9965 109.1935 109.9286 109.9745 109.1218 107.56 114.5034 109.1024 107.7428 109.741 108.5323 106.9338 108.3662 107.8693 108.4697 109.5847 112.4671 109.9579 108.6499 108.6315 106.8853 114.957 109.1869 108.2352 111.1113 110.8623 111.7067 106.9144 107.8327 108.222 110.6259 113.3137 111.2366 105.9122 107.9819 107.4818 111.6318 110.5375 113.0612 108.1301 107.2281 105.9586 112.0612 109.8609 111.5195 108.0582 109.0508 106.0563 113.6806 106.2594 113.4211 105.4565 111.7489 105.4175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 7 34 34 34 8 8 8 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 2 2 2 3 3 3 21 21 21 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 13 13 13 8 8 8 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 10 11 35 36 37 3 12 21 5 15 16 5 15 16 5 15 16 2 12 21 2 12 21 2 12 21 22 23 24 22 23 24 22 23 24 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 10 11 1 10 11 1 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -178.5638 -60.0005 59.0637 -63.3617 -178.8954 65.7559 58.0627 -176.2233 -59.6437 -172.3109 65.8222 -51.2007 62.0555 -59.8114 -176.8343 -55.4228 -177.2897 65.6874 58.0994 -63.8376 174.3329 -175.7803 62.2826 -59.5469 -58.8322 179.2307 57.4012 -68.1643 173.0915 52.3015 165.364 46.6198 -74.1702 48.892 -69.8522 169.3578 177.3354 55.9337 -61.8427 -60.2081 178.3902 60.6139 55.5534 -65.8483 176.3754 176.7227 -59.8632 55.8868 -62.335 61.0792 176.8292 55.4256 178.8397 -65.4103 -59.5084 -176.9788 60.3936 177.421 59.9506 -62.6769 60.8905 -56.5799 -179.2075 -166.6196 74.617 -46.609 -48.8386 -167.602 71.172 75.2679 -43.4955 -164.7214 44.1593 164.5598 -76.8463 -75.6827 44.7177 163.3116 161.9001 -77.6995 40.8944 178.0619 57.9283 -59.3646 -59.9911 179.8754 62.5824 62.3525 -57.781 -175.074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 8001 NPrTT= 39126 LenC2= 7314 LenP2D= 23868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.71D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00214 0.00266 0.00285 0.00309 0.00372 0.00400 0.00421 0.00525 0.00529 0.01299 0.01432 0.03215 0.03328 0.03436 0.03568 0.03963 0.04648 0.04715 0.04734 0.04766 0.04793 0.04968 0.05122 0.05441 0.05456 0.05482 0.05491 0.05598 0.05627 0.05676 0.05773 0.06903 0.07030 0.07738 0.08190 0.08542 0.08818 0.09961 0.10671 0.12072 0.12369 0.12611 0.15257 0.15787 0.15822 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16014 0.16027 0.16035 0.16065 0.16205 0.16276 0.16392 0.16993 0.17129 0.17491 0.17675 0.19910 0.21970 0.22073 0.22987 0.27698 0.27886 0.28460 0.28940 0.29098 0.29162 0.29255 0.29616 0.30166 0.30896 0.33770 0.33857 0.33930 0.34033 0.34064 0.34076 0.34097 0.34104 0.34125 0.34147 0.34154 0.34179 0.34201 0.34208 0.34254 0.34267 0.34304 0.34324 0.34368 0.34522 0.34562 0.34688 0.36167 0.40530 0.42254 0.44494 0.52816 RFO step: Lambda=-2.69659129D-08. 1 2 0.00096119 0.00000049 0.00000023 0.00000001 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 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 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 2.82830 2.75965 2.80258 1.87376 2.92882 2.94420 2.92556 2.10887 2.92172 2.09621 2.09653 2.91943 2.09741 2.08939 2.93133 2.09529 2.09432 2.92300 2.92268 2.89675 2.10659 2.08599 2.09220 2.09011 2.08903 2.08865 2.08744 2.08532 2.08907 2.08855 2.08637 2.08504 2.08428 2.09656 2.08339 2.09693 2.03861 1.89135 1.96535 1.96327 1.87425 1.93234 1.85030 1.87118 1.99012 1.90857 1.89220 1.89669 1.91184 1.86005 1.95123 1.90293 1.92890 1.92142 1.88740 1.87027 2.01387 1.91864 1.89822 1.89449 1.86562 1.86701 1.79375 1.92033 1.93540 1.91422 1.95815 1.93715 1.93634 1.83408 1.90018 2.01416 1.87451 1.90233 1.94225 1.94346 1.93771 1.87798 1.87624 1.88326 1.92597 1.95380 1.92194 1.87616 1.89109 1.89311 1.93335 1.92105 1.94887 1.88885 1.89142 1.87838 1.93713 1.91511 1.93032 1.89394 1.90137 1.88483 1.96291 1.83736 1.96578 1.89796 1.89986 1.89721 3.10609 -1.13940 1.01042 -1.09847 3.12077 1.05621 0.94999 3.13815 -1.10926 -2.91585 1.24020 -0.78128 1.16913 -0.95801 -2.97949 -0.88552 -3.01265 1.24905 1.08968 -0.99350 -3.11872 -2.97869 1.22131 -0.90391 -0.95491 -3.03809 1.11987 -1.09714 3.09083 0.99200 2.97008 0.87488 -1.22396 0.95931 -1.13590 3.04845 3.05641 0.92789 -1.12347 -1.09310 3.06157 1.01020 0.93265 -1.19586 3.03595 2.94556 -1.18858 0.85018 -1.21977 0.92928 2.96804 0.81822 2.96727 -1.27716 -1.11477 3.12638 0.96511 3.00663 0.96459 -1.19667 0.99836 -1.04368 3.07824 -3.03296 1.16142 -0.94606 -1.07208 3.12231 1.01483 1.10142 -0.98737 -3.09486 0.86005 2.94827 -1.24983 -1.13463 0.95359 3.03868 3.00014 -1.19481 0.89027 3.12930 1.03617 -1.04139 -1.01521 -3.10833 1.09729 1.09499 -0.99813 -3.07569 -0.00004 0.00004 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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0.00058 0.00063 0.00052 0.00052 0.00064 0.00054 0.00054 -0.00081 -0.00087 -0.00083 -0.00072 -0.00078 -0.00073 -0.00069 -0.00076 -0.00071 -0.00019 -0.00012 -0.00011 -0.00004 0.00003 0.00004 -0.00004 0.00004 0.00004 -0.00025 -0.00021 -0.00021 -0.00036 -0.00032 -0.00032 -0.00037 -0.00033 -0.00032 0.00016 0.00015 0.00015 0.00017 0.00017 0.00017 0.00014 0.00014 0.00014 -0.00009 0.00009 0.00005 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00003 0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00003 0.00000 0.00002 0.00002 0.00006 -0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00003 -0.00006 0.00004 -0.00005 0.00007 0.00002 -0.00002 0.00004 -0.00001 -0.00006 0.00005 -0.00006 0.00004 -0.00004 -0.00005 0.00007 0.00001 0.00003 -0.00002 0.00003 -0.00005 0.00006 -0.00008 0.00005 -0.00001 0.00009 0.00005 -0.00010 0.00001 0.00001 -0.00005 0.00003 -0.00002 0.00001 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00012 -0.00004 -0.00006 -0.00003 -0.00004 0.00002 0.00010 -0.00006 0.00003 -0.00005 -0.00001 0.00003 0.00003 0.00003 -0.00005 -0.00003 -0.00002 0.00009 0.00001 -0.00002 -0.00001 -0.00005 -0.00009 -0.00002 -0.00004 0.00006 0.00010 0.00000 -0.00029 -0.00021 -0.00031 -0.00068 -0.00068 -0.00065 0.00049 0.00043 0.00045 0.00059 0.00050 0.00049 0.00051 0.00043 0.00042 0.00055 0.00046 0.00045 -0.00036 -0.00032 -0.00032 -0.00030 -0.00026 -0.00026 -0.00028 -0.00024 -0.00024 0.00030 0.00035 0.00031 0.00029 0.00035 0.00031 0.00025 0.00030 0.00026 0.00055 0.00059 0.00061 0.00060 0.00064 0.00066 0.00065 0.00069 0.00070 0.00078 0.00066 0.00066 0.00071 0.00059 0.00059 0.00071 0.00058 0.00058 -0.00076 -0.00087 -0.00082 -0.00066 -0.00077 -0.00072 -0.00063 -0.00074 -0.00069 -0.00033 -0.00024 -0.00026 -0.00019 -0.00010 -0.00012 -0.00021 -0.00012 -0.00014 -0.00021 -0.00016 -0.00016 -0.00026 -0.00021 -0.00022 -0.00024 -0.00019 -0.00020 0.00022 0.00021 0.00020 0.00021 0.00019 0.00019 0.00020 0.00019 0.00018 2.82821 2.75974 2.80262 1.87375 2.92886 2.94422 2.92558 2.10887 2.92175 2.09620 2.09654 2.91941 2.09744 2.08943 2.93133 2.09529 2.09435 2.92305 2.92267 2.89673 2.10660 2.08600 2.09223 2.09011 2.08906 2.08867 2.08744 2.08534 2.08909 2.08861 2.08636 2.08505 2.08430 2.09655 2.08343 2.09692 2.03865 1.89138 1.96529 1.96331 1.87420 1.93241 1.85032 1.87116 1.99015 1.90857 1.89214 1.89674 1.91179 1.86009 1.95119 1.90288 1.92896 1.92143 1.88743 1.87025 2.01390 1.91859 1.89828 1.89441 1.86567 1.86700 1.79384 1.92038 1.93530 1.91423 1.95815 1.93710 1.93637 1.83407 1.90020 2.01411 1.87453 1.90235 1.94225 1.94345 1.93783 1.87794 1.87618 1.88323 1.92593 1.95382 1.92204 1.87611 1.89112 1.89306 1.93334 1.92107 1.94890 1.88888 1.89138 1.87835 1.93711 1.91520 1.93033 1.89392 1.90136 1.88478 1.96282 1.83734 1.96573 1.89801 1.89997 1.89720 3.10580 -1.13961 1.01012 -1.09915 3.12009 1.05556 0.95048 3.13858 -1.10880 -2.91526 1.24071 -0.78078 1.16964 -0.95758 -2.97907 -0.88497 -3.01219 1.24951 1.08932 -0.99382 -3.11905 -2.97899 1.22105 -0.90417 -0.95519 -3.03834 1.11962 -1.09684 3.09118 0.99231 2.97038 0.87522 -1.22365 0.95956 -1.13559 3.04872 3.05696 0.92848 -1.12287 -1.09250 3.06221 1.01086 0.93330 -1.19518 3.03666 2.94634 -1.18791 0.85084 -1.21906 0.92987 2.96862 0.81893 2.96786 -1.27658 -1.11553 3.12551 0.96429 3.00598 0.96382 -1.19739 0.99773 -1.04442 3.07755 -3.03329 1.16118 -0.94632 -1.07227 3.12221 1.01471 1.10121 -0.98749 -3.09500 0.85984 2.94812 -1.24999 -1.13490 0.95338 3.03846 2.99990 -1.19501 0.89007 3.12952 1.03638 -1.04119 -1.01500 -3.10814 1.09748 1.09520 -0.99794 -3.07551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.003857 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.900157e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 13 8 34 4 8 9 14 5 15 16 6 17 18 7 19 20 10 11 12 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 37 1.4967 1.4603 1.4831 0.9916 1.5499 1.558 1.5481 1.116 1.5461 1.1093 1.1094 1.5449 1.1099 1.1057 1.5512 1.1088 1.1083 1.5468 1.5466 1.5329 1.1148 1.1039 1.1071 1.106 1.1055 1.1053 1.1046 1.1035 1.1055 1.1052 1.1041 1.1034 1.103 1.1095 1.1025 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 4 8 8 9 3 3 3 5 5 15 4 4 4 6 6 17 5 5 5 7 7 19 1 1 1 6 6 10 2 2 2 3 3 12 3 3 3 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 8 8 8 31 31 32 1 1 1 35 35 36 1 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 34 8 9 14 9 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 10 11 10 11 11 3 12 21 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 116.804 108.3661 112.6062 112.4874 107.3865 110.715 106.0147 107.2108 114.0253 109.3532 108.4153 108.6722 109.5406 106.573 111.7973 109.0298 110.5178 110.0893 108.1401 107.1585 115.3864 109.93 108.7597 108.5465 106.8923 106.9717 102.7741 110.0267 110.8902 109.6766 112.1935 110.9905 110.944 105.0853 108.8725 115.4031 107.4018 108.9953 111.2825 111.3519 111.0227 107.6006 107.5007 107.9031 110.35 111.9446 110.1191 107.4963 108.3514 108.4673 110.7726 110.0678 111.662 108.2231 108.3706 107.6233 110.9895 109.7277 110.599 108.5147 108.9404 107.9926 112.4664 105.2729 112.6308 108.7449 108.8542 108.7019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 7 7 7 34 34 34 8 8 8 9 9 9 14 14 14 4 4 4 9 9 9 14 14 14 4 4 4 8 8 8 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 2 2 2 3 3 3 21 21 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 13 13 13 8 8 8 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 10 11 35 36 37 3 12 21 5 15 16 5 15 16 5 15 16 2 12 21 2 12 21 2 12 21 22 23 24 22 23 24 22 23 24 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 1 10 11 1 10 11 1 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 177.966 -65.283 57.8929 -62.9377 178.8072 60.5164 54.4304 179.803 -63.5558 -167.0658 71.0584 -44.7639 66.986 -54.8899 -170.7121 -50.7363 -172.6122 71.5655 62.4341 -56.9236 -178.6898 -170.6665 69.9758 -51.7904 -54.7123 -174.07 64.1638 -62.8617 177.0917 56.8374 170.1733 50.1267 -70.1277 54.9645 -65.0821 174.6636 175.1195 53.1644 -64.3703 -62.6301 175.4148 57.8801 53.4372 -68.5179 173.9473 168.768 -68.1004 48.7117 -69.8876 53.244 170.056 46.8806 170.0122 -73.1758 -63.8714 179.1281 55.2969 172.2674 55.267 -68.5643 57.2019 -59.7986 176.3701 -173.7761 66.5447 -54.2053 -61.4255 178.8953 58.1452 63.1068 -56.5724 -177.3224 49.2771 168.9236 -71.6098 -65.0098 54.6367 174.1033 171.8956 -68.4578 51.0087 179.2956 59.3683 -59.6671 -58.1672 -178.0945 62.8702 62.7385 -57.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:9,12,10,11,13,5,4,6,3,8,7,2,1/E:(3,4)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s6;s2s3;s3;s7;s7;s8;s1;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.224843 0.000000 5.376544 2.418295 0.000000 4.342945 2.926211 1.545706 0.000000 2.963677 4.292693 2.573162 1.534838 0.000000 2.410360 5.206739 3.925424 2.530576 1.535842 0.000000 1.429175 6.637351 5.160438 3.932612 2.588795 1.542188 0.000000 6.783104 1.428492 1.547244 2.571340 3.944180 5.095099 6.475087 0.000000 5.315854 3.775114 1.531828 2.549036 3.089125 4.508518 5.506771 2.536710 0.000000 2.394689 7.629756 6.421487 5.037141 3.913824 2.512094 1.532327 7.600903 6.850090 0.000000 2.402059 6.937183 5.516383 4.530302 3.104763 2.554154 1.530247 6.887263 5.942019 2.508068 0.000000 7.182258 2.399510 2.590404 3.153913 4.613808 5.544982 6.986302 1.524872 3.100956 7.956373 7.679234 0.000000 1.418329 8.578536 6.695657 5.728346 4.291226 3.695706 2.350110 8.143187 6.546869 2.787527 2.788515 8.580866 0.000000 5.553731 2.618201 1.099058 2.140818 2.742126 4.152384 5.234630 2.141190 2.137973 6.573465 5.277133 3.495506 6.777152 0.000000 4.436503 3.370625 2.177705 1.096653 2.154566 2.756713 4.183749 2.863070 2.792831 5.105498 5.087739 2.874303 5.854197 3.056337 0.000000 4.900816 2.524631 2.174044 1.096693 2.149079 2.712613 4.184167 2.744368 3.491069 5.107791 4.671621 3.400158 6.253653 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3.452723 7.599177 6.665633 5.252501 4.238689 2.789127 2.191772 7.727014 7.387024 1.105469 2.825207 8.094137 4.104150 6.716702 5.450348 5.108362 4.465741 4.732440 2.506256 3.110462 8.686999 7.018653 8.427261 7.534664 0.000000 2.827257 8.761267 7.386938 6.056192 4.808534 3.512780 2.211773 8.632728 7.776071 1.105264 2.797236 8.975266 2.844239 7.472327 6.142210 6.208015 5.099183 4.907730 3.747855 3.738543 9.522922 7.209682 8.820646 7.853266 1.782791 0.000000 2.701329 7.810350 6.600054 5.128669 4.223936 2.758249 2.188189 7.667308 7.060048 1.104626 3.508174 7.759023 3.363317 6.914541 4.973705 5.220517 4.835298 4.429964 3.025508 2.484747 8.646982 6.704293 8.156937 6.957005 1.791980 1.793121 0.000000 2.691921 6.776789 5.020758 4.319451 2.804034 2.871502 2.195528 6.493619 5.279911 3.508670 1.103506 7.364049 3.212092 4.691411 4.935073 4.751921 2.383686 2.754256 3.335509 3.834766 7.081795 4.501625 6.099130 5.809403 3.860638 3.780496 4.351518 0.000000 3.454412 6.828756 5.639180 4.669569 3.337805 2.779271 2.188030 6.909305 6.308634 2.865840 1.105488 7.745232 4.079951 5.285807 5.327837 4.694367 2.893557 3.797371 2.639476 3.798755 7.642711 5.752567 7.177689 6.818702 2.698410 3.233535 3.868475 1.789639 0.000000 2.880189 8.196272 6.605459 5.653265 4.142367 3.536544 2.208045 8.025478 6.913326 2.750876 1.105215 8.761090 2.841811 6.358492 6.115230 5.940509 3.924410 4.146484 3.836434 4.341336 8.714643 6.152018 7.800486 7.308500 3.098519 2.541217 3.770982 1.791083 1.784216 0.000000 6.970671 3.379512 2.873303 3.454002 4.828492 5.800471 7.143278 2.186583 2.895755 8.170810 7.909076 1.104059 8.276599 3.882821 3.016759 3.858204 5.430092 4.912483 6.173383 5.486039 2.535324 3.933182 3.112561 2.370474 8.449667 9.135626 7.921224 7.511560 8.106428 8.929064 0.000000 8.131488 2.619873 3.550352 4.128553 5.659252 6.531213 8.013876 2.170017 4.155843 8.931039 8.701598 1.103354 9.523102 4.315137 3.935984 4.059641 6.091242 6.039110 6.611327 6.290184 2.479502 5.229897 4.230576 3.963354 9.000410 9.971604 8.714665 8.381302 8.680920 9.780110 1.791644 0.000000 6.592683 2.635341 2.902741 2.816197 4.325624 4.958092 6.449844 2.180812 3.680337 7.258275 7.304399 1.102952 8.012288 3.847873 2.385005 2.739720 4.959120 4.766728 5.072408 4.591370 3.092638 4.585246 4.216627 3.363643 7.357346 8.307856 6.974116 7.124727 7.330121 8.360144 1.796096 1.784856 0.000000 7.310023 0.991554 2.635070 3.289334 4.356218 5.354539 6.716214 2.027150 4.022613 7.752353 6.830787 3.267617 8.659417 2.359589 4.052005 2.836575 4.125896 5.093945 5.100964 5.723043 2.400579 4.690929 4.180709 4.665018 7.566021 8.733557 7.965983 6.456450 6.486643 7.918790 4.155227 3.534345 3.548679 0.000000 2.145171 8.903472 6.843325 6.006078 4.542760 4.182406 2.852900 8.350284 6.649823 3.561912 2.741999 8.882131 1.109451 6.835555 6.168793 6.639476 4.695797 3.983419 4.973716 4.606317 8.962740 5.745165 7.527163 6.816430 4.451546 3.215885 4.118565 2.765989 3.819542 2.334315 8.760549 9.974169 8.551779 8.780188 0.000000 2.048480 9.009389 6.839320 5.976783 4.765152 4.420779 3.411799 8.262235 6.418260 4.010678 3.998907 8.509601 1.102483 7.106953 5.820356 6.739204 5.278945 4.006228 5.403259 4.426197 8.894020 5.600905 7.330719 6.295170 5.081697 3.832351 4.091561 4.004003 5.079645 3.884874 8.213480 9.607979 8.148311 9.072617 1.797911 0.000000 2.147323 9.350604 7.477163 6.357933 5.045649 4.199570 2.837565 8.863182 7.404470 2.788805 3.432629 9.142153 1.109648 7.663310 6.286605 6.873030 5.472578 4.636429 4.931557 4.272411 9.625941 6.664171 8.398799 7.359859 3.826560 2.257057 2.996800 3.913007 4.375530 3.054413 9.034505 10.216980 8.619729 9.373051 1.804962 1.797587 0.000000 1.5024058 0.2725496 0.2577251 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= 175 175 175 175 175 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 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= 8001 NPrTT= 39126 LenC2= 7304 LenP2D= 23761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.83D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -582.796134982846 -582.915500423155 -0.119365440309 -583.189774849925 -0.274274426770 -583.194565665006 -0.004790815081 -583.198534159862 -0.003968494856 -583.198582193199 -0.000048033336 -583.198588250457 -0.000006057258 -583.198701063375 -0.000112812918 -583.198701321230 -0.000000257856 -583.198701401220 -0.000000079990 -583.198701462639 -0.000000061419 -583.198701465946 -0.000000003307 -583.198701466082 -0.000000000135 -583.198701466102 -0.000000000021 -583.198701466097 0.000000000006 -583.198701466 15 5.809741558135e+02 -3.105037839929e+03 1.067850117510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45591713e-01 1.66793981e-01 6.77355957e-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 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 -0.016027976 0.022881008 -0.011027703 -0.008556670 -0.030840414 -0.011620999 0.001448616 0.002969616 -0.009966935 -0.000159171 0.002843011 0.005168723 -0.001085762 -0.001275149 -0.004770627 -0.000728215 0.010440758 0.002462550 0.000917016 -0.026990896 0.003650303 0.006180734 0.016868938 -0.005253211 0.001299146 0.001564139 0.003883197 0.001671218 -0.015628367 -0.003371948 -0.004017020 -0.010475360 0.011983990 -0.002161901 -0.007259893 -0.001072241 0.013571894 0.033576966 -0.006700164 0.000213559 -0.001403296 0.010188955 -0.001038905 0.001536627 -0.007667093 -0.003632317 -0.007184519 0.000294506 0.000544516 -0.000328770 0.008825936 0.003352418 0.006007045 -0.000395508 0.001743551 -0.006291673 0.001721917 0.001508134 0.000136899 -0.007054526 -0.005326654 0.012672725 0.005022665 0.005266621 0.003115290 0.001654935 -0.006503645 0.004323500 0.002094583 0.000481986 0.001207991 -0.006517120 -0.002479934 -0.005947213 -0.000436469 0.004992809 0.000922284 0.002969662 -0.002593845 0.001817637 -0.005627699 -0.004476145 0.003907239 0.001965186 -0.003527858 -0.004966324 0.002500580 0.005648307 -0.000188539 -0.000527496 0.000997952 0.006226684 -0.000404793 -0.006051006 -0.001195026 0.000610492 0.005683008 -0.002133958 -0.002776547 0.003189973 -0.005090763 0.015398685 0.003922861 -0.004809928 0.008566159 -0.001568873 0.006674878 -0.002387015 0.007301578 -0.007683149 -0.001384929 0.033576966 0.008015142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.215065913205 -583.215108403916 -0.000042490711 -583.215406982498 -0.000298578582 -583.215406380986 0.000000601512 -583.215407563532 -0.000001182546 -583.215407568476 -0.000000004945 -583.215407578738 -0.000000010262 -583.215407578961 -0.000000000223 -583.215407579011 -0.000000000050 -583.215407579023 -0.000000000012 -583.215407579 10 5.801133328698e+02 -3.080717998711e+03 1.056312901897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.746697 -18.746363 -9.951160 -9.940483 -9.926623 -9.897186 -9.882067 -9.881630 -9.880686 -9.878992 -9.876835 -9.876494 -9.873579 -0.912635 -0.912565 -0.732332 -0.717641 -0.673011 -0.645132 -0.620385 -0.614555 -0.595827 -0.562624 -0.525557 -0.488513 -0.480753 -0.442579 -0.425799 -0.414859 -0.404663 -0.396154 -0.390263 -0.375429 -0.367932 -0.352339 -0.348312 -0.346986 -0.337850 -0.333675 -0.327945 -0.326263 -0.313945 -0.312416 -0.299942 -0.298350 -0.280162 -0.275873 -0.270207 -0.263491 -0.254140 -0.241688 -0.206360 -0.192537 0.051532 0.059818 0.080462 0.093366 0.100476 0.103702 0.113469 0.115941 0.119891 0.124172 0.128941 0.130027 0.133525 0.141213 0.147171 0.150446 0.159884 0.164679 0.165500 0.172091 0.173091 0.182003 0.186568 0.188467 0.196277 0.203916 0.205895 0.209930 0.216339 0.224238 0.232113 0.237491 0.246474 0.256858 0.260016 0.268644 0.271161 0.280996 0.288124 0.299551 0.304393 0.312144 0.326525 0.338502 0.346901 0.357384 0.362877 0.365903 0.371306 0.383293 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13240 0.85937 0.94239 0.92547 1.07901 1.02492 1.30102 0.30519 0.26067 0.47560 1.13238 0.85945 0.94633 0.92274 1.33380 1.03812 1.05698 0.53753 0.33748 0.28342 1.17437 0.81408 0.72395 0.57671 0.85983 0.85618 0.88677 -0.00746 0.05822 0.11420 1.17429 0.81418 0.72036 0.64533 0.85704 0.91296 0.88872 0.04619 0.18978 0.15625 1.17427 0.81418 0.72059 0.63463 0.86021 0.91402 0.88801 0.05452 0.18942 0.15601 1.17431 0.81410 0.72446 0.64461 0.85106 0.89606 0.90928 0.03357 0.19177 0.19812 1.17457 0.81393 0.74794 0.46513 0.89836 0.70988 0.86308 0.00852 -0.05887 -0.01212 1.17452 0.81406 0.74164 0.57556 0.90467 0.71137 0.89990 0.09835 0.00460 0.12887 1.17425 0.81433 0.72341 0.70577 0.92115 0.86584 0.91891 0.24275 0.14476 0.24416 1.17425 0.81426 0.72520 0.69904 0.90206 0.89840 0.91134 0.19794 0.20027 0.21829 1.17423 0.81430 0.72422 0.70806 0.92113 0.92319 0.87145 0.22682 0.26150 0.14313 1.17422 0.81431 0.72673 0.68451 0.93006 0.92458 0.86522 0.24414 0.23065 0.13205 1.17435 0.81434 0.74575 0.67288 0.78049 0.90171 0.95128 0.09909 0.18926 0.19691 0.51574 0.29960 0.51429 0.28230 0.51155 0.27502 0.51578 0.29801 0.51253 0.24761 0.51352 0.29235 0.51179 0.27626 0.51832 0.29898 0.51175 0.25925 0.51084 0.28193 0.51056 0.27449 0.50931 0.27606 0.51184 0.28012 0.50903 0.25883 0.51056 0.24569 0.50934 0.27374 0.51185 0.27785 0.51039 0.27851 0.50937 0.25950 0.51055 0.24787 0.49213 0.18245 0.51440 0.27922 0.51402 0.25627 0.51424 0.28410 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 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 -0.306034 -0.448226 -0.056855 -0.405091 -0.405860 -0.437338 0.389574 -0.053538 -0.755311 -0.741040 -0.768023 -0.726485 -0.526067 0.184664 0.203406 0.213434 0.186212 0.239862 0.194131 0.211956 0.182701 0.229003 0.207225 0.214946 0.214631 0.208042 0.232147 0.243744 0.216915 0.210300 0.211101 0.231127 0.241585 0.325422 0.206378 0.229708 0.201654 0.00000 7.68927385e-01 2.45351772e-01 7.10120189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9544 0.6236 1.8049 2.7325 -81.4834 -85.0193 -81.0960 -6.0189 -2.4041 -1.7332 1.0495 -2.4864 1.4369 -6.0189 -2.4041 -1.7332 67.3649 3.4826 4.7155 14.7993 37.8177 16.9064 -16.4350 -5.3381 4.5813 7.7393 -4714.2866 -715.4278 -444.0189 -15.1885 -63.5836 55.5268 -24.0633 -43.7415 -10.7424 -940.9675 -830.5097 -185.4541 -26.3144 -21.7632 37.5250 0 -583.2154076 2.833E-9 1.392E-5 0.7802951,-1.848598,1.0683029,-4.4748723,-1.7873555,-1.2885658 C01 [X(C11H24O2)] 0.7689274 0.2453518 0.7101202 @ -0.000022619 -0.000055053 0.000038790 0.000011429 -0.000018084 0.000010177 -0.000016896 0.000022470 0.000005544 0.000001557 -0.000010164 -0.000021425 0.000021036 -0.000014697 -0.000003626 -0.000010109 0.000004761 0.000006406 -0.000025881 0.000032615 -0.000026793 0.000003712 0.000008749 -0.000008947 0.000002487 -0.000018973 -0.000014561 -0.000019268 0.000008776 -0.000006720 -0.000018819 0.000002041 -0.000026802 0.000003482 0.000013101 0.000023460 0.000059268 0.000005202 0.000024769 0.000002018 0.000003045 -0.000001691 -0.000000861 0.000000186 0.000005183 -0.000002495 -0.000002305 0.000010231 -0.000002164 -0.000003832 0.000012857 0.000002619 0.000014170 0.000001772 0.000001908 -0.000000702 -0.000001200 0.000001395 0.000000735 -0.000011243 -0.000000396 0.000000311 0.000004640 0.000003183 0.000006117 -0.000002699 -0.000002521 0.000007528 0.000006367 0.000001654 0.000012558 0.000004144 0.000001421 -0.000012900 0.000009462 0.000014113 -0.000003780 -0.000001450 0.000012705 -0.000005493 -0.000001948 0.000002310 0.000009057 0.000003013 0.000001459 -0.000007458 0.000006654 0.000021679 0.000000428 0.000010599 -0.000000107 -0.000003919 0.000000979 -0.000005525 0.000000174 -0.000012832 0.000000373 -0.000008377 -0.000009385 -0.000014074 0.000002220 -0.000009101 -0.000016648 0.000001116 -0.000002355 -0.000000988 0.000014022 -0.000014445 -0.000010435 -0.000003646 -0.000007823 164.11649999999997 AuxInfo=1/0/N:9,12,10,11,13,5,4,6,3,8,7,2,1/E:(3,4)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s6;s2s3;s3;s7;s7;s8;s1;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000162053 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,12,10,11,13,5,4,6,3,8,7,2,1/E:(3,4)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s6;s2s3;s3;s7;s7;s8;s1;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31130.inp" -scrdir="/scratch/" chk=000162053-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 000162053 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 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 15.9949146 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 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 (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| 0.000073 0.000019 0.019995 0.005929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.272127e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.0763466213 178 408 178 53 53 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 0 164.11649999999997 AuxInfo=1/0/N:9,12,10,11,13,5,4,6,3,8,7,2,1/E:(3,4)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s6;s2s3;s3;s7;s7;s8;s1;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261729 0.000000 5.333640 2.505740 0.000000 4.244303 3.055273 1.549864 0.000000 2.959459 4.376100 2.596872 1.546107 0.000000 2.381779 5.301506 3.959133 2.559497 1.544896 0.000000 1.496671 6.760184 5.209223 3.965117 2.616810 1.551190 0.000000 6.721113 1.483059 1.558006 2.585703 3.967452 5.125817 6.522404 0.000000 5.317377 3.862725 1.548141 2.575706 3.184642 4.613203 5.606137 2.555479 0.000000 2.493626 7.734946 6.478199 5.082500 3.951085 2.532689 1.546785 7.649552 6.982683 0.000000 2.506560 7.092607 5.550402 4.582097 3.090343 2.571121 1.546616 6.943152 5.966666 2.549207 0.000000 7.049081 2.394275 2.612699 3.115399 4.626512 5.537524 6.987303 1.532895 3.205670 7.956923 7.695716 0.000000 1.460342 8.662191 6.637193 5.657014 4.310384 3.764248 2.518694 8.077684 6.451868 3.071730 3.018429 8.430618 0.000000 5.572657 2.663334 1.115965 2.163587 2.745719 4.168118 5.287396 2.152233 2.159748 6.616880 5.314931 3.520015 6.801380 0.000000 4.221022 3.579585 2.184492 1.109265 2.172342 2.810884 4.188216 2.918705 2.778031 5.159772 5.105745 2.881774 5.638768 3.083322 0.000000 4.855446 2.594185 2.172393 1.109434 2.183745 2.751042 4.265550 2.696842 3.512613 5.166537 4.847607 3.218613 6.292526 2.554034 1.778586 0.000000 3.534055 4.396952 2.787553 2.177469 1.109899 2.190094 2.959721 4.166498 3.495401 4.331699 2.856261 5.128033 4.716171 2.470845 3.086297 2.566080 0.000000 2.520304 5.080080 2.895771 2.193457 1.105657 2.161667 2.752950 4.380201 2.903066 4.201973 3.239175 4.955216 3.748653 3.135246 2.501589 3.103293 1.782812 0.000000 3.357173 5.106888 4.274973 2.875050 2.187210 1.108779 2.174790 5.247373 5.223195 2.713074 2.871581 5.718772 4.638649 4.359262 3.284180 2.622595 2.486258 3.080170 0.000000 2.537013 5.477317 4.198788 2.702165 2.171684 1.108265 2.152559 5.207234 4.751719 2.724587 3.499335 5.303791 3.939626 4.667718 2.499828 2.920924 3.090731 2.570882 1.781860 0.000000 7.479883 2.124076 2.170007 3.522474 4.753660 6.047226 7.362299 1.114761 2.696592 8.579778 7.654627 2.169070 8.769204 2.474757 3.882947 3.736302 4.820443 5.029773 6.214981 6.191996 0.000000 4.654865 4.679332 2.203589 2.867859 2.897085 4.339223 5.064950 3.519234 1.103856 6.527593 5.288870 4.243267 5.650920 2.475733 3.163447 3.896837 3.117125 2.325768 5.074136 4.608568 3.679384 0.000000 6.343420 4.089255 2.206953 3.540556 4.194631 5.668470 6.638031 2.742618 1.107146 8.046009 6.871887 3.481659 7.408394 2.545268 3.790496 4.353442 4.335163 3.922277 6.222809 5.848430 2.412278 1.784199 0.000000 5.317361 4.286925 2.201951 2.817633 3.547423 4.767859 5.778652 2.897722 1.106035 7.048093 6.389789 2.983208 6.455122 3.093533 2.562989 3.781622 4.136481 3.167455 5.464484 4.650237 3.159747 1.782163 1.789401 0.000000 3.452724 7.599176 6.665633 5.252501 4.238689 2.789126 2.191772 7.727015 7.387024 1.105469 2.825206 8.094138 4.104151 6.716701 5.450347 5.108361 4.465741 4.732441 2.506256 3.110462 8.686999 7.018653 8.427261 7.534663 0.000000 2.827257 8.761267 7.386938 6.056193 4.808534 3.512779 2.211774 8.632729 7.776071 1.105264 2.797237 8.975266 2.844239 7.472326 6.142210 6.208015 5.099183 4.907730 3.747855 3.738543 9.522922 7.209682 8.820646 7.853265 1.782792 0.000000 2.701329 7.810350 6.600054 5.128670 4.223936 2.758249 2.188190 7.667309 7.060048 1.104626 3.508175 7.759023 3.363317 6.914541 4.973705 5.220517 4.835298 4.429964 3.025509 2.484747 8.646982 6.704292 8.156937 6.957004 1.791981 1.793122 0.000000 2.691921 6.776789 5.020758 4.319452 2.804035 2.871502 2.195528 6.493620 5.279912 3.508670 1.103506 7.364050 3.212091 4.691411 4.935073 4.751921 2.383686 2.754257 3.335509 3.834766 7.081795 4.501626 6.099130 5.809403 3.860638 3.780496 4.351518 0.000000 3.454412 6.828755 5.639180 4.669569 3.337805 2.779270 2.188029 6.909305 6.308634 2.865840 1.105487 7.745232 4.079951 5.285807 5.327836 4.694367 2.893557 3.797371 2.639475 3.798755 7.642710 5.752566 7.177689 6.818700 2.698410 3.233535 3.868475 1.789638 0.000000 2.880188 8.196271 6.605459 5.653265 4.142367 3.536544 2.208045 8.025478 6.913326 2.750875 1.105215 8.761090 2.841811 6.358491 6.115229 5.940508 3.924410 4.146485 3.836434 4.341336 8.714643 6.152018 7.800485 7.308499 3.098519 2.541217 3.770983 1.791082 1.784215 0.000000 6.970670 3.379513 2.873303 3.454001 4.828492 5.800471 7.143277 2.186583 2.895754 8.170811 7.909076 1.104059 8.276599 3.882821 3.016759 3.858204 5.430091 4.912483 6.173383 5.486039 2.535324 3.933182 3.112561 2.370474 8.449667 9.135626 7.921224 7.511561 8.106427 8.929064 0.000000 8.131487 2.619874 3.550352 4.128553 5.659252 6.531213 8.013876 2.170017 4.155843 8.931040 8.701598 1.103354 9.523102 4.315137 3.935984 4.059642 6.091242 6.039110 6.611327 6.290184 2.479502 5.229897 4.230576 3.963354 9.000410 9.971604 8.714665 8.381303 8.680920 9.780110 1.791644 0.000000 6.592683 2.635341 2.902741 2.816198 4.325624 4.958093 6.449844 2.180812 3.680337 7.258276 7.304399 1.102953 8.012289 3.847873 2.385005 2.739721 4.959120 4.766729 5.072408 4.591371 3.092638 4.585246 4.216627 3.363644 7.357346 8.307856 6.974116 7.124727 7.330121 8.360144 1.796095 1.784856 0.000000 7.310023 0.991553 2.635070 3.289334 4.356219 5.354539 6.716214 2.027150 4.022614 7.752354 6.830787 3.267617 8.659417 2.359589 4.052005 2.836575 4.125896 5.093945 5.100964 5.723043 2.400580 4.690929 4.180710 4.665018 7.566021 8.733558 7.965984 6.456451 6.486643 7.918790 4.155227 3.534346 3.548679 0.000000 2.145171 8.903473 6.843326 6.006079 4.542761 4.182407 2.852901 8.350285 6.649823 3.561913 2.742000 8.882132 1.109451 6.835555 6.168793 6.639476 4.695797 3.983420 4.973716 4.606318 8.962740 5.745165 7.527163 6.816430 4.451547 3.215885 4.118565 2.765990 3.819542 2.334316 8.760550 9.974169 8.551780 8.780189 0.000000 2.048480 9.009388 6.839320 5.976783 4.765152 4.420779 3.411799 8.262235 6.418260 4.010678 3.998908 8.509601 1.102483 7.106952 5.820355 6.739204 5.278945 4.006228 5.403258 4.426196 8.894020 5.600905 7.330719 6.295169 5.081697 3.832352 4.091560 4.004003 5.079644 3.884874 8.213480 9.607978 8.148311 9.072617 1.797911 0.000000 2.147324 9.350604 7.477164 6.357933 5.045649 4.199570 2.837566 8.863182 7.404470 2.788806 3.432630 9.142153 1.109648 7.663309 6.286605 6.873030 5.472578 4.636430 4.931558 4.272412 9.625941 6.664171 8.398798 7.359859 3.826561 2.257058 2.996800 3.913007 4.375530 3.054413 9.034505 10.216980 8.619730 9.373051 1.804962 1.797586 0.000000 C11H24O2 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 0 164.11649999999997 AuxInfo=1/0/N:9,12,10,11,13,5,4,6,3,8,7,2,1/E:(3,4)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s6;s2s3;s3;s7;s7;s8;s1;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5024056 0.2725496 0.2577251 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= 8001 NPrTT= 39126 LenC2= 7304 LenP2D= 23761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.83D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 175 175 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -582.831480649419 -582.939512767508 -0.108032118088 -583.201805591887 -0.262292824379 -583.209727967355 -0.007922375468 -583.214995988291 -0.005268020936 -583.215075374844 -0.000079386553 -583.215084069994 -0.000008695150 -583.215403668230 -0.000319598236 -583.215403987102 -0.000000318872 -583.215403994205 -0.000000007103 -583.215404054023 -0.000000059818 -583.215404057384 -0.000000003361 -583.215404057577 -0.000000000193 -583.215404057580 -0.000000000003 -583.215404057574 0.000000000006 -583.215404058 15 5.801133394914e+02 -3.080717973831e+03 1.056312883661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 939524096 MDV= 812501635 LenX= 812501635 LenY= 812469510 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= 15931 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784603. 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= 15931 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= 6.62D-15 1.00D-09 XBig12= 1.08D+02 1.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 1.02D+01 4.44D-01. 111 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.57D-02 1.25D-02. 111 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 3.16D-06 1.35D-04. 40 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 1.04D-10 6.74D-07. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 4.27D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 487 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.665 0.823 122.886 1.140 -0.912 113.424 192.211 3.631 200.470 1.849 -5.430 187.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1853.700S Mon Sep 4 13:35:25 2017 -18.74670 -18.74637 -9.95116 -9.94048 -9.92662 -9.89719 -9.88207 -9.88163 -9.88069 -9.87899 -9.87684 -9.87649 -9.87358 -0.91263 -0.91257 -0.73233 -0.71764 -0.67301 -0.64513 -0.62039 -0.61455 -0.59583 -0.56262 -0.52556 -0.48851 -0.48075 -0.44258 -0.42580 -0.41486 -0.40466 -0.39615 -0.39026 -0.37543 -0.36793 -0.35234 -0.34831 -0.34699 -0.33785 -0.33367 -0.32794 -0.32626 -0.31394 -0.31242 -0.29994 -0.29835 -0.28016 -0.27587 -0.27021 -0.26349 -0.25414 -0.24169 -0.20636 -0.19254 0.05153 0.05981 0.08046 0.09337 0.10047 0.10370 0.11347 0.11594 0.11989 0.12417 0.12894 0.13003 0.13352 0.14121 0.14717 0.15045 0.15988 0.16468 0.16550 0.17209 0.17309 0.18200 0.18657 0.18847 0.19628 0.20392 0.20590 0.20993 0.21634 0.22424 0.23211 0.23749 0.24647 0.25686 0.26001 0.26864 0.27116 0.28100 0.28812 0.29955 0.30439 0.31214 0.32652 0.33850 0.34690 0.35738 0.36288 0.36590 0.37131 0.38329 0.38572 0.39792 0.41093 0.42632 0.43368 0.43537 0.45884 0.47207 0.47865 0.48476 0.49847 0.51504 0.52736 0.53839 0.55623 0.56597 0.58429 0.61946 0.69584 0.73843 0.76385 0.78573 0.81888 0.86096 0.87055 0.88911 0.90685 0.91705 0.94061 0.94516 0.95416 0.98326 1.01314 1.02614 1.03429 1.03764 1.04204 1.04368 1.05693 1.07276 1.08556 1.09132 1.09887 1.11271 1.12329 1.13774 1.16084 1.17047 1.19266 1.20483 1.21735 1.22805 1.24778 1.27964 1.28962 1.29563 1.32997 1.35484 1.41820 1.53290 1.69480 1.74250 22.46057 22.51092 22.55747 22.59874 22.61727 22.63650 22.65316 22.65545 22.67547 22.69894 22.71930 41.51530 41.56057 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 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 -0.306013 -0.448229 -0.056813 -0.405124 -0.405845 -0.437336 0.389481 -0.053550 -0.755308 -0.740996 -0.768006 -0.726477 -0.526048 0.184662 0.203408 0.213435 0.186208 0.239858 0.194133 0.211955 0.182704 0.229001 0.207221 0.214941 0.214624 0.208037 0.232141 0.243750 0.216913 0.210310 0.211096 0.231126 0.241584 0.325420 0.206381 0.229704 0.201650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.306013 -0.122809 0.127849 0.011719 0.020222 -0.031248 0.389481 0.129154 -0.104144 -0.086195 -0.097033 -0.042670 0.111687 0.00000 7.68907524e-01 2.54939691e-01 7.06722877e-01 1.45665132e+02 8.23025487e-01 1.22885823e+02 1.13961858e+00 -9.11888036e-01 1.13423522e+02 -9.5007 -0.0007 -0.0006 -0.0002 3.1510 20.5512 32.2864 43.1810 62.3585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6591 42.1991 62.3452 79.5832 87.1168 104.1139 127.3070 155.7037 174.0822 213.0385 220.0986 228.7203 233.2978 261.4145 270.8892 277.4772 306.5670 319.4616 346.7951 352.8621 372.2082 397.4454 422.9221 474.7253 484.8023 531.9530 595.9070 687.8683 742.2305 776.6141 811.5321 842.6354 879.8435 907.3605 910.0487 928.9156 970.1592 982.5724 993.1734 1016.6254 1018.7292 1043.3889 1065.9109 1081.4296 1093.2428 1099.3295 1111.7306 1134.5630 1153.0151 1170.2010 1185.3269 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