Gaussian 09 GINC-KIMIK2023 CBGUSER 000170486 EM64L-G09RevD.01 6-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,8,9,14,16,10,11,12,13,4,3,6,5,7,15,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:39OO1CCC3CC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s3;s3;s5;s5;s7s10;s7s11;s6;s1s2s6;s1;s16;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6465.inp" -scrdir="/scratch/" chk=000170486.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 000170486 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 15 16 15 4 8 9 18 5 19 20 10 11 7 14 15 21 12 13 22 23 24 25 26 27 12 28 13 29 30 31 32 33 34 17 35 36 37 38 39 1.3674 1.4313 1.2243 1.5413 1.5307 1.5307 1.0969 1.5093 1.0982 1.0984 1.3858 1.3859 1.4911 1.5423 1.5344 1.0992 1.3949 1.3948 1.0944 1.0949 1.096 1.0961 1.0942 1.0951 1.3949 1.086 1.3948 1.0861 1.0867 1.0868 1.0953 1.0956 1.0957 1.4901 1.096 1.0959 1.0937 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 4 8 8 9 3 3 3 5 5 19 4 4 10 7 7 7 14 14 15 6 6 12 3 3 3 22 22 23 3 3 3 25 25 26 5 5 12 5 5 13 7 7 10 7 7 11 6 6 6 32 32 33 1 1 2 1 1 1 17 17 35 16 16 16 37 37 38 1 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 9 18 9 18 18 5 19 20 19 20 20 10 11 11 14 15 21 15 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 10 30 30 11 31 31 32 33 34 33 34 34 2 6 6 17 35 36 35 36 36 37 38 39 38 39 39 115.5933 112.0168 109.7864 107.9699 109.6672 108.7879 108.5303 113.8467 109.9385 109.1038 109.5602 108.9694 105.0442 119.3518 119.3526 121.2955 113.2364 112.7711 108.3986 109.5364 107.2621 105.164 119.9991 120.0103 119.9907 112.718 111.0046 109.8698 108.8164 106.8831 107.3254 109.8345 112.6931 111.2539 106.8315 107.2751 108.7155 119.3483 121.3527 119.2975 119.3516 121.3434 119.304 120.0054 121.1172 118.8773 120.0085 120.969 119.0225 111.2008 110.828 111.5655 107.6794 107.3131 108.0787 125.3249 110.5043 124.1562 109.5127 109.2154 109.2345 109.911 109.9192 109.0295 111.2401 110.8763 110.8764 108.5489 108.5518 106.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 8 8 8 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 3 3 19 19 20 20 4 4 11 11 4 4 10 10 14 14 15 15 21 21 7 7 7 15 15 15 21 21 21 7 7 14 14 21 21 6 6 13 13 6 6 12 12 5 5 28 28 5 5 29 29 1 1 1 35 35 35 36 36 36 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 15 15 16 16 16 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 10 10 10 10 11 11 11 11 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 2 6 17 35 36 5 19 20 5 19 20 5 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 12 28 12 28 13 29 13 29 12 13 12 13 12 13 32 33 34 32 33 34 32 33 34 1 2 1 2 1 2 10 30 10 30 11 31 11 31 7 30 7 30 7 31 7 31 37 38 39 37 38 39 37 38 39 0.0112 -178.6441 179.9961 -59.597 59.5673 -56.2721 -179.6208 65.6803 65.8199 -57.5288 -172.2277 -176.0322 60.6191 -54.0798 69.0251 -53.3397 -171.8913 -53.135 -175.4998 65.9487 -171.6948 65.9404 -52.6111 170.5947 -70.4268 51.9731 -65.9244 53.0541 175.454 52.7947 171.7732 -65.8269 -89.9665 89.9966 33.5877 -146.4492 148.0067 -32.0302 179.9702 -0.4774 0.0079 179.5603 -179.9672 0.4026 -0.0048 -179.6351 -61.6635 118.319 63.4303 -116.5872 179.4452 -0.5723 -170.792 -51.0512 69.4373 62.3885 -177.8708 -57.3823 -51.247 68.4937 -171.0177 177.5259 -1.1482 -55.3919 125.9339 59.5941 -119.08 179.984 0.0771 0.0015 -179.9054 -179.9809 -0.0621 0.0016 179.9203 -0.0061 179.9028 -179.5679 0.3411 0.0 -179.9203 179.6379 -0.2824 179.9768 -59.1249 59.0748 59.9947 -179.107 -60.9074 -60.0125 60.8859 179.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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= 10731 NPrTT= 53724 LenC2= 9412 LenP2D= 30172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00250 0.00272 0.00320 0.00348 0.00365 0.00679 0.00894 0.01248 0.01588 0.01686 0.02125 0.02147 0.02161 0.02165 0.02193 0.02225 0.02247 0.02255 0.03348 0.04105 0.04463 0.04638 0.04831 0.04929 0.05001 0.05397 0.05440 0.05477 0.05529 0.05544 0.05565 0.05590 0.05592 0.05737 0.05894 0.06022 0.06081 0.09612 0.11170 0.13114 0.13602 0.13809 0.15398 0.15857 0.15962 0.15975 0.15999 0.16000 0.16000 0.16003 0.16012 0.16016 0.16026 0.16036 0.16072 0.16125 0.16163 0.16280 0.17258 0.17799 0.18157 0.21037 0.22005 0.22410 0.22639 0.23220 0.24031 0.25079 0.25341 0.25474 0.26476 0.27893 0.29081 0.29505 0.29736 0.31217 0.31347 0.33187 0.33740 0.33868 0.33922 0.33993 0.34015 0.34121 0.34129 0.34138 0.34153 0.34168 0.34200 0.34215 0.34228 0.34254 0.34275 0.34328 0.34364 0.34624 0.34862 0.35202 0.35238 0.35289 0.35727 0.37171 0.42290 0.43287 0.46454 0.46684 0.47847 0.49631 0.50162 0.92009 RFO step: Lambda=-1.02135873D-07. 1 2 3 0.00148497 0.00000115 0.00000000 0.00000085 0.00000024 0.00000024 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 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 2.63678 2.83006 2.36965 2.96302 2.92253 2.92215 2.09975 2.87686 2.09390 2.09399 2.68442 2.68166 2.90408 2.93116 2.89190 2.08605 2.68035 2.67536 2.08881 2.09139 2.09015 2.09017 2.08877 2.09120 2.66575 2.07294 2.66973 2.07298 2.07174 2.07323 2.08848 2.08571 2.08441 2.88172 2.08815 2.08838 2.08890 2.08509 2.08524 2.02502 1.95923 1.96073 1.84205 1.93575 1.87982 1.88024 2.01689 1.87920 1.87959 1.90773 1.90947 1.86497 2.11439 2.11643 2.05237 1.94951 1.91643 1.89095 1.91836 1.91485 1.87192 2.11488 2.10032 2.06740 1.93719 1.94392 1.93077 1.88450 1.88232 1.88285 1.93040 1.93765 1.94460 1.88242 1.88261 1.88383 2.12004 2.07935 2.08378 2.11521 2.08246 2.08550 2.10326 2.08578 2.09412 2.10807 2.08596 2.08914 1.93874 1.91820 1.92844 1.89586 1.88579 1.89579 2.14693 1.93819 2.19797 1.86358 1.89015 1.88661 1.96780 1.96579 1.88698 1.91663 1.93576 1.93657 1.89095 1.89109 1.89161 0.03475 -3.09331 -3.11173 -0.98819 1.05227 -1.11093 3.03463 1.02925 1.08488 -1.05273 -3.05811 3.12921 0.99159 -1.01379 1.12825 -0.97212 -3.06607 -1.08110 3.10172 1.00777 -3.13461 1.04821 -1.04574 3.06043 -1.13370 0.96659 -1.01424 1.07482 -3.10808 1.03901 3.12807 -1.05483 -1.56783 1.57218 0.55454 -2.58863 2.59110 -0.55207 3.13616 -0.01241 -0.00391 3.13071 -3.13332 0.01499 0.00675 -3.12813 -1.15203 1.95233 0.98080 -2.19802 3.02005 -0.15877 -3.07416 -0.97558 1.11633 1.07730 -3.10731 -1.01540 -0.97702 1.12156 -3.06971 1.74125 -1.38632 -2.39069 0.76493 -0.30990 2.84572 3.10269 -0.04745 -0.00236 3.13069 -3.10017 0.03442 0.00520 3.13979 0.00182 -3.13119 -3.13279 0.01740 -0.00757 3.14104 3.12730 -0.00728 -3.13595 -1.04642 1.05704 1.07357 -3.12009 -1.01663 -1.06776 1.02176 3.12522 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00008 0.00010 0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 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-0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00012 0.00008 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00011 0.00009 0.00001 0.00000 -0.00002 -0.00006 -0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00017 -0.00013 -0.00013 0.00025 0.00002 -0.00020 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 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-0.00173 -0.00161 0.00023 0.00040 0.00012 0.00029 -0.00033 -0.00019 -0.00023 -0.00008 0.00064 0.00062 0.00081 0.00078 0.00078 0.00075 0.00091 0.00083 0.00093 0.00067 0.00060 0.00070 0.00097 0.00090 0.00100 -0.00067 -0.00013 -0.00039 0.00015 -0.00077 -0.00023 -0.00017 -0.00008 -0.00015 -0.00006 0.00006 0.00008 0.00004 0.00006 0.00007 -0.00002 -0.00010 -0.00019 0.00015 0.00013 0.00000 -0.00002 -0.00042 -0.00036 -0.00036 -0.00031 -0.00025 -0.00025 -0.00049 -0.00042 -0.00043 2.63671 2.83017 2.36964 2.96289 2.92255 2.92220 2.09976 2.87689 2.09388 2.09398 2.68442 2.68164 2.90372 2.93157 2.89208 2.08608 2.68036 2.67542 2.08883 2.09140 2.09012 2.09014 2.08875 2.09120 2.66573 2.07295 2.66972 2.07297 2.07172 2.07322 2.08842 2.08563 2.08438 2.88170 2.08815 2.08835 2.08888 2.08507 2.08523 2.02508 1.95942 1.96055 1.84206 1.93570 1.87981 1.88027 2.01693 1.87916 1.87966 1.90769 1.90943 1.86497 2.11430 2.11652 2.05237 1.94969 1.91654 1.89104 1.91833 1.91461 1.87181 2.11502 2.10027 2.06731 1.93733 1.94401 1.93064 1.88449 1.88225 1.88284 1.93046 1.93760 1.94463 1.88245 1.88260 1.88378 2.12004 2.07929 2.08383 2.11519 2.08248 2.08549 2.10330 2.08577 2.09408 2.10813 2.08590 2.08914 1.93841 1.91818 1.92827 1.89599 1.88603 1.89597 2.14694 1.93813 2.19803 1.86350 1.89010 1.88653 1.96779 1.96594 1.88704 1.91663 1.93580 1.93651 1.89098 1.89107 1.89162 0.03471 -3.09282 -3.11311 -0.98965 1.05081 -1.10949 3.03613 1.03072 1.08628 -1.05129 -3.05669 3.13056 0.99299 -1.01241 1.12940 -0.97110 -3.06500 -1.07982 3.10286 1.00896 -3.13334 1.04934 -1.04456 3.06088 -1.13321 0.96699 -1.01370 1.07539 -3.10759 1.03953 3.12862 -1.05436 -1.56947 1.57065 0.55285 -2.59021 2.58938 -0.55368 3.13638 -0.01201 -0.00379 3.13100 -3.13365 0.01480 0.00652 -3.12821 -1.15139 1.95295 0.98161 -2.19724 3.02083 -0.15801 -3.07325 -0.97475 1.11727 1.07797 -3.10671 -1.01470 -0.97605 1.12246 -3.06872 1.74058 -1.38645 -2.39108 0.76508 -0.31066 2.84549 3.10252 -0.04754 -0.00251 3.13062 -3.10011 0.03450 0.00524 3.13985 0.00188 -3.13121 -3.13289 0.01721 -0.00742 3.14116 3.12730 -0.00730 -3.13637 -1.04678 1.05668 1.07326 -3.12033 -1.01688 -1.06825 1.02134 3.12479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000014 0.006657 0.001485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458715e-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 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 14 16 16 16 17 17 17 15 16 15 4 8 9 18 5 19 20 10 11 7 14 15 21 12 13 22 23 24 25 26 27 12 28 13 29 30 31 32 33 34 17 35 36 37 38 39 1.3953 1.4976 1.254 1.568 1.5465 1.5463 1.1111 1.5224 1.108 1.1081 1.4205 1.4191 1.5368 1.5511 1.5303 1.1039 1.4184 1.4157 1.1053 1.1067 1.1061 1.1061 1.1053 1.1066 1.4107 1.097 1.4128 1.097 1.0963 1.0971 1.1052 1.1037 1.103 1.5249 1.105 1.1051 1.1054 1.1034 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 4 8 8 9 3 3 3 5 5 19 4 4 10 7 7 7 14 14 15 6 6 12 3 3 3 22 22 23 3 3 3 25 25 26 5 5 12 5 5 13 7 7 10 7 7 11 6 6 6 32 32 33 1 1 2 1 1 1 17 17 35 16 16 16 37 37 38 1 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 8 9 18 9 18 18 5 19 20 19 20 20 10 11 11 14 15 21 15 21 21 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 12 28 28 13 29 29 10 30 30 11 31 31 32 33 34 33 34 34 2 6 6 17 35 36 35 36 36 37 38 39 38 39 39 116.0248 112.2554 112.3415 105.5417 110.9105 107.7056 107.7297 115.5592 107.67 107.6928 109.3049 109.4044 106.8546 121.1456 121.2624 117.5919 111.6985 109.8036 108.3433 109.9137 109.7129 107.2533 121.1738 120.3395 118.4533 110.9926 111.3785 110.6249 107.9741 107.8492 107.8796 110.6038 111.0194 111.4172 107.8549 107.8655 107.9357 121.4693 119.1378 119.3917 121.1928 119.3159 119.4901 120.508 119.5062 119.984 120.7832 119.5166 119.699 111.0818 109.905 110.4912 108.625 108.0477 108.6208 123.0103 111.0502 125.9344 106.775 108.2974 108.0946 112.7468 112.6316 108.1159 109.8148 110.9109 110.9574 108.3436 108.3512 108.3813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 8 8 8 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 3 3 19 19 20 20 4 4 11 11 4 4 10 10 14 14 15 15 21 21 7 7 7 15 15 15 21 21 21 7 7 14 14 21 21 6 6 13 13 6 6 12 12 5 5 28 28 5 5 29 29 1 1 1 35 35 35 36 36 1 1 1 1 1 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 15 15 16 16 16 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 10 10 10 10 11 11 11 11 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 2 6 17 35 36 5 19 20 5 19 20 5 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 11 10 11 10 11 12 28 12 28 13 29 13 29 12 13 12 13 12 13 32 33 34 32 33 34 32 33 34 1 2 1 2 1 2 10 30 10 30 11 31 11 31 7 30 7 30 7 31 7 31 37 38 39 37 38 39 37 38 1.9908 -177.2334 -178.2889 -56.6188 60.2907 -63.6517 173.8717 58.9719 62.1593 -60.3172 -175.217 179.2907 56.8142 -58.0856 64.6437 -55.6982 -175.6729 -61.9426 177.7155 57.7408 -179.5999 60.0581 -59.9166 175.3498 -64.9561 55.3814 -58.1115 61.5826 -178.0799 59.5312 179.2253 -60.4372 -89.8302 90.0792 31.7728 -148.3177 148.4593 -31.6313 179.6886 -0.711 -0.2241 179.3764 -179.5258 0.8587 0.3867 -179.2288 -66.0065 111.8604 56.1958 -125.9373 173.0363 -9.0968 -176.1362 -55.8965 63.9612 61.7248 -178.0356 -58.1779 -55.979 64.2606 -175.8816 99.7662 -79.4304 -136.9762 43.8272 -17.7557 163.0477 177.7709 -2.7188 -0.1352 179.3751 -177.6264 1.9723 0.2978 179.8965 0.1041 -179.4038 -179.4954 0.9967 -0.4339 179.9681 179.181 -0.4171 -179.6764 -59.9555 60.5638 61.5113 -178.7678 -58.2486 -61.1784 58.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13231 0.85933 0.94711 0.88027 1.03509 1.16327 1.25941 0.16981 0.33204 0.45568 1.13248 0.85918 0.97520 0.84400 1.25386 1.13244 1.01203 0.38998 0.24800 0.35463 1.17433 0.81419 0.72977 0.52244 0.90514 0.85171 0.86049 0.14371 0.03022 -0.00604 1.17424 0.81411 0.72237 0.67755 0.87427 0.88781 0.92832 0.11859 0.13533 0.28518 1.17435 0.81393 0.75767 0.35827 0.91636 0.77610 0.91986 -0.15812 0.17627 -0.25187 1.17422 0.81392 0.72053 0.67157 0.89031 0.85661 0.92334 0.06791 0.08747 0.18897 1.17431 0.81394 0.75450 0.35743 0.90280 0.79767 0.92112 -0.16900 0.15562 -0.28169 1.17423 0.81430 0.72637 0.68675 0.92740 0.91495 0.88002 0.22973 0.21774 0.14614 1.17423 0.81430 0.72633 0.68478 0.92563 0.90073 0.89567 0.22721 0.19519 0.17688 1.17433 0.81395 0.75052 0.54454 0.93347 0.78038 0.93014 0.08378 0.24346 0.18636 1.17433 0.81397 0.75112 0.53214 0.93374 0.78417 0.92573 0.12281 0.23465 0.14315 1.17434 0.81393 0.75203 0.53859 0.93832 0.77217 0.92602 0.10556 0.21997 0.14350 1.17435 0.81397 0.75104 0.54439 0.93422 0.78051 0.92179 0.13071 0.25386 0.19066 1.17422 0.81430 0.72653 0.69465 0.93047 0.88874 0.89965 0.21981 0.18712 0.18296 1.17458 0.81390 0.80424 0.23131 0.81210 0.91841 0.73180 0.05558 0.05790 0.17620 1.17430 0.81425 0.74960 0.56407 0.86372 0.78628 0.98197 0.03045 0.07377 0.18824 1.17416 0.81433 0.72689 0.66608 0.87851 0.93177 0.93737 0.11807 0.21171 0.22639 0.52276 0.26613 0.51872 0.27011 0.51932 0.27026 0.51600 0.23815 0.51403 0.24758 0.51694 0.27708 0.51565 0.27020 0.51590 0.26998 0.51463 0.24278 0.51695 0.27690 0.52173 0.23492 0.52171 0.23577 0.52131 0.24663 0.52215 0.24304 0.51256 0.24353 0.51322 0.25287 0.51509 0.26732 0.51814 0.25982 0.51786 0.25838 0.51153 0.27191 0.51259 0.25917 0.51263 0.26010 -1.4645 -0.6976 -0.2704 1.6446 -85.1692 -106.6094 -98.5162 -2.7099 -0.0350 0.7355 11.5958 -9.8445 -1.7513 -2.7099 -0.0350 0.7355 -64.3947 -7.4717 1.7808 -13.9627 28.3615 1.4136 -4.1541 -8.1940 -6.3858 4.1758 -6450.0924 -1017.4159 -550.0865 -228.6967 -5.8027 -37.5473 -2.2012 15.9925 17.2894 -1271.5583 -1234.9948 -268.8990 -1.8862 -1.3573 -28.3227 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 0 212.15929999999992 AuxInfo=1/0/N:17,8,9,14,16,10,11,12,13,4,3,6,5,7,15,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:39OO1CCC3CC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s3;s3;s5;s5;s7s10;s7s11;s6;s1s2s6;s1;s16;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329332 0.000000 7.605860 7.540023 0.000000 7.227577 6.988844 1.567965 0.000000 5.794419 5.581545 2.614545 1.522368 0.000000 2.413043 2.483279 6.763930 5.930852 4.408516 0.000000 3.307362 3.217084 5.261742 4.394665 2.872307 1.536773 0.000000 7.357079 7.763580 1.546536 2.585942 3.176310 6.798684 5.394027 0.000000 7.330677 7.024361 1.546336 2.587079 3.163503 6.775634 5.368445 2.547548 0.000000 5.265226 4.552059 3.474860 2.563697 1.420532 3.870988 2.456269 4.239096 3.413602 0.000000 5.258912 5.544931 3.477502 2.563912 1.419075 3.866058 2.459162 3.430043 4.221599 2.428795 0.000000 4.078137 3.242032 4.726707 3.866481 2.469835 2.574897 1.418382 5.229057 4.572127 1.410657 2.814760 0.000000 4.064154 4.530202 4.727583 3.866210 2.467049 2.562020 1.415738 4.594044 5.203101 2.809187 1.412761 2.435071 0.000000 3.626566 2.971650 7.691489 6.637399 5.164766 1.551104 2.555427 7.929300 7.728301 4.481509 4.769029 3.196614 3.586648 0.000000 1.395325 1.253966 7.216215 6.636544 5.158203 1.530328 2.509406 7.239992 6.918241 4.397445 4.825862 3.063103 3.647730 2.522858 0.000000 1.497601 2.751647 8.342861 8.172135 6.825154 3.802786 4.583446 8.084534 7.834539 6.188450 6.449918 5.074722 5.385912 4.875722 2.454270 0.000000 2.426211 4.240389 9.005140 8.971059 7.681706 4.823377 5.570291 8.497580 8.586957 7.263414 7.125143 6.248249 6.081085 5.998161 3.723673 1.524941 0.000000 8.714305 8.590786 1.111139 2.150992 3.512182 7.802844 6.282907 2.161397 2.161541 4.376203 4.385842 5.701523 5.708577 8.656653 8.297943 9.447513 10.102731 0.000000 7.805692 7.245753 2.177381 1.108046 2.158866 6.381110 4.874669 3.516901 2.806300 2.700409 3.408112 4.086052 4.586081 6.893925 7.057948 8.715463 9.642579 2.423272 0.000000 7.804554 7.738289 2.177717 1.108092 2.160180 6.381750 4.878445 2.794244 3.518820 3.410011 2.702916 4.589695 4.090702 7.037144 7.262499 8.854868 9.568018 2.432355 1.779784 0.000000 2.399330 3.304080 7.151384 6.362722 4.867642 1.103889 2.155924 6.964715 7.312153 4.611273 4.021839 3.457015 2.611295 2.186230 2.136016 3.892437 4.596805 8.192120 6.948495 6.677594 0.000000 6.315378 6.888132 2.199634 2.884677 2.904592 5.921769 4.608478 1.105349 2.823366 3.858329 2.892630 4.605705 3.827940 7.158450 6.295319 7.039362 7.410229 3.093631 3.893542 3.220842 6.034186 0.000000 7.857803 8.388524 2.205546 2.820160 3.495987 7.128892 5.734713 1.106717 3.518934 4.768318 3.479799 5.738901 4.718867 8.202727 7.754757 8.712421 9.061421 2.515554 3.798658 2.574660 7.180817 1.789306 0.000000 7.964025 8.436175 2.195500 3.545997 4.201663 7.662199 6.309140 1.106058 2.784290 5.133814 4.486321 6.105042 5.568225 8.862212 7.955767 8.536395 8.847825 2.502979 4.349266 3.785412 7.816557 1.787355 1.788805 0.000000 7.944681 7.760992 2.195065 3.546436 4.193492 7.645484 6.290576 2.786858 1.106070 4.473777 5.123264 5.551821 6.086908 8.684810 7.666717 8.304071 8.940235 2.500317 3.792208 4.350426 8.133752 3.164178 3.799730 2.565629 0.000000 6.284163 6.009183 2.199782 2.889050 2.893939 5.897052 4.580500 2.820787 1.105329 2.889305 3.831934 3.814557 4.569403 6.929903 5.909253 6.739048 7.515584 3.093904 3.242894 3.892373 6.449548 2.646608 3.846041 3.155597 1.787412 0.000000 7.809508 7.175042 2.205781 2.819821 3.471481 7.084948 5.687386 3.519283 1.106617 3.440098 4.741607 4.669678 5.698213 7.859682 7.225955 8.304942 9.200121 2.518760 2.587319 3.805861 7.746145 3.846540 4.380457 3.799735 1.788574 1.788773 0.000000 6.028823 5.001790 3.525622 2.763671 2.176854 4.744022 3.444789 4.596969 3.161112 1.096955 3.425182 2.170748 3.906092 5.205964 5.091660 6.795211 7.949004 4.276445 2.500446 3.738627 5.580658 4.398834 5.226116 5.380570 4.212697 2.792902 2.850418 0.000000 6.017514 6.549702 3.534919 2.767841 2.177500 4.734566 3.446978 3.176050 4.587249 3.426618 1.096972 3.911646 2.173719 5.640866 5.741161 7.215286 7.721446 4.298667 3.740661 2.506030 4.694042 2.781448 2.892879 4.227419 5.377717 4.375055 5.212739 4.336912 0.000000 4.079169 2.632296 5.527487 4.739471 3.458511 2.777862 2.178403 6.134359 5.129033 2.176611 3.911038 1.096316 3.430267 3.112804 2.876538 4.885121 6.225347 6.471893 4.787797 5.539440 3.826318 5.517778 6.728905 6.938800 6.065015 4.325589 5.073787 2.496972 5.007948 0.000000 4.061954 4.981091 5.531776 4.739010 3.455210 2.757936 2.176789 5.154162 6.111717 3.906263 2.176086 3.431523 1.097104 3.792202 3.912002 5.455232 5.932902 6.484994 5.535081 4.790714 2.346317 4.337618 5.128788 6.087153 6.925279 5.481840 6.692421 5.003175 2.496335 4.340042 0.000000 3.702071 3.209848 8.735622 7.718774 6.232600 2.204668 3.517778 8.899726 8.739535 5.551476 5.754056 4.224620 4.485356 1.105174 2.797886 4.841078 5.886695 9.720258 7.996145 8.103695 2.516177 8.075222 9.167981 9.806950 9.664288 7.894708 8.892725 6.259170 6.574702 4.033353 4.504649 0.000000 4.481208 4.020501 7.636119 6.434527 5.032978 2.188565 2.771180 7.886362 7.873723 4.556282 4.544263 3.482271 3.464577 1.103709 3.482100 5.830378 6.853248 8.534530 6.681953 6.679530 2.550811 7.197538 8.023620 8.887868 8.879226 7.187212 7.996205 5.327164 5.305695 3.628751 3.592139 1.794078 0.000000 4.077286 2.735220 7.632670 6.572815 5.163359 2.195547 2.843979 8.065796 7.517931 4.230002 5.070565 2.964628 4.075292 1.103020 2.759364 5.131877 6.427636 8.565108 6.667379 7.087152 3.102186 7.362803 8.432900 8.980773 8.491690 6.737325 7.505848 4.752488 6.042771 2.557104 4.521852 1.787007 1.792282 0.000000 2.122008 2.656428 9.171196 8.906684 7.521325 4.126549 5.115567 9.026627 8.609295 6.742213 7.207088 5.526015 6.081031 4.890596 2.694584 1.105002 2.202173 10.269906 9.361177 9.613432 4.310692 8.004863 9.662793 9.512405 9.120088 7.512223 8.978378 7.279685 8.034324 5.147306 6.169604 4.669149 5.925711 5.048188 0.000000 2.119473 2.727730 7.755112 7.715971 6.465998 4.108825 4.570118 7.577640 7.087262 5.758948 6.290586 4.785233 5.409609 5.236010 2.718002 1.105121 2.200846 8.840321 8.210569 8.492852 4.398932 6.577949 8.313046 7.955453 7.492404 5.982364 7.527416 6.241252 7.098199 4.546211 5.666988 5.385472 6.190866 5.316869 1.789341 0.000000 3.399619 4.884088 9.690106 9.767935 8.531761 5.812154 6.527947 9.189665 9.142943 8.053858 8.068904 7.075497 7.087417 6.933997 4.586457 2.165680 1.105399 10.772455 10.411313 10.420959 5.664330 8.122114 9.820769 9.442448 9.402808 8.065680 9.740689 8.651569 8.675901 6.962152 6.993812 6.788414 7.841331 7.270952 2.554112 2.550367 0.000000 2.676861 4.682043 8.356710 8.431880 7.226988 4.902863 5.400354 7.708835 8.018864 6.986543 6.608599 6.124958 5.683230 6.251346 4.008026 2.178070 1.103383 9.436681 9.187172 8.980974 4.590695 6.616278 8.242803 8.003902 8.310942 6.987278 8.731954 7.717066 7.097337 6.275998 5.496752 6.290133 7.001625 6.736619 3.115261 2.549486 1.790828 0.000000 2.682674 4.643641 9.688625 9.537631 8.189017 4.922598 5.873835 9.140319 9.393855 7.820850 7.490915 6.723717 6.330613 5.969824 3.996013 2.178715 1.103462 10.790912 10.232498 10.051601 4.511544 8.039651 9.606072 9.555725 9.805926 8.337305 10.012595 8.582277 8.038254 6.727849 6.018831 5.693508 6.773472 6.530980 2.550093 3.114911 1.790977 1.789682 0.000000 0.6980528 0.2153476 0.1916247 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= 207 208 208 208 208 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 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= 10731 NPrTT= 53724 LenC2= 9517 LenP2D= 30355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.820613776935 -733.865379936759 -0.044766159824 -734.119505248939 -0.254125312180 -733.076752948811 1.042752300128 -734.148669873204 -1.071916924394 -734.260758058846 -0.112088185642 -734.261899981017 -0.001141922171 -734.262091836371 -0.000191855354 -734.262113869544 -0.000022033174 -734.262206557019 -0.000092687475 -734.262205506449 0.000001050570 -734.262206993679 -0.000001487229 -734.262206987972 0.000000005706 -734.262207041862 -0.000000053889 -734.262207043603 -0.000000001741 -734.262207043674 -0.000000000071 -734.262207043669 0.000000000005 -734.262207044 17 7.315974322085e+02 -4.107787316843e+03 1.443073330244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.76186158e-01 -2.74471322e-01 -1.06371022e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003958161 -0.021315467 -0.005356448 0.008762032 0.039240984 0.010290673 -0.010975087 0.002353585 0.003205711 0.003972164 -0.008997608 -0.002691275 0.037765119 0.000589284 0.003699516 -0.017589018 -0.003378337 -0.003457193 -0.010744266 0.001558367 -0.000376593 0.006843388 0.003115729 -0.003671742 0.006933990 0.008219215 0.002121975 -0.014545840 0.001138922 0.012300423 -0.008180917 -0.005150750 -0.013001194 0.002137182 0.002223695 0.011171039 0.001133425 -0.001947144 -0.008482326 -0.004037067 -0.004901920 0.001311889 0.016364623 -0.036062728 -0.007914400 -0.007570834 0.027019869 0.005021021 -0.014620709 -0.012870615 -0.004455440 0.007715427 -0.001294357 0.000424577 0.002333756 0.001390073 0.006758145 0.003296455 -0.003201634 -0.005829250 -0.002387874 -0.002565301 -0.005584843 -0.006322999 -0.001676691 0.000920473 0.000778185 -0.004556800 -0.006326815 0.003453214 0.006239858 -0.001918257 0.002951780 0.007140810 -0.000091367 -0.006570617 -0.001727730 -0.000883903 0.000547578 -0.001944894 0.007185798 0.004906862 0.001156888 0.004393289 0.005779575 -0.001036469 -0.003279731 -0.005563060 0.001350607 0.003227305 -0.005388867 -0.001551786 -0.005167247 -0.005114063 0.000679154 -0.001561684 0.004262728 -0.003777944 -0.000780028 0.002080265 0.001193862 0.005874568 0.004347880 0.005125925 0.004901280 0.005186264 0.006440182 -0.001531101 -0.002878778 0.005692115 0.000880243 -0.001868002 -0.000731212 -0.006372443 -0.003235731 -0.003179737 0.005045357 0.039240984 0.008947215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -734.281132731752 -734.281179948110 -0.000047216358 -734.281247293348 -0.000067345238 -734.281246865222 0.000000428126 -734.281247680928 -0.000000815706 -734.281247719923 -0.000000038995 -734.281247749255 -0.000000029331 -734.281247754441 -0.000000005187 -734.281247754597 -0.000000000155 -734.281247754634 -0.000000000037 -734.281247755 10 7.304429138312e+02 -4.075076130045e+03 1.427364078527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802120 -18.756113 -10.022215 -9.954335 -9.921971 -9.913180 -9.907682 -9.901640 -9.901376 -9.898916 -9.897802 -9.897078 -9.895105 -9.892715 -9.887533 -9.875709 -9.875146 -1.002443 -0.924902 -0.779515 -0.739183 -0.717162 -0.697330 -0.669081 -0.664226 -0.610323 -0.607027 -0.598702 -0.558331 -0.544468 -0.524764 -0.496268 -0.491362 -0.451807 -0.441878 -0.428990 -0.413806 -0.403566 -0.400087 -0.394019 -0.380538 -0.373726 -0.372757 -0.367608 -0.361625 -0.358686 -0.351079 -0.336260 -0.328348 -0.327724 -0.319144 -0.316452 -0.313553 -0.309099 -0.298347 -0.292751 -0.288618 -0.281906 -0.279778 -0.268630 -0.253445 -0.224792 -0.220414 -0.205902 -0.048777 -0.033749 -0.023707 0.056375 0.081595 0.087682 0.089922 0.097454 0.107150 0.113641 0.115744 0.121940 0.126583 0.133814 0.139151 0.147261 0.149603 0.151208 0.154957 0.160336 0.161567 0.161865 0.166303 0.169476 0.178559 0.179903 0.183675 0.188790 0.190991 0.193076 0.198257 0.200157 0.209228 0.214453 0.231680 0.232952 0.237981 0.247395 0.254414 0.266954 0.269648 0.272116 0.281182 0.285968 0.290432 0.292650 0.299205 0.300350 0.302251 0.321287 0.327445 0.339535 0.344695 0.350721 0.353434 0.361376 0.365249 0.371584 0.386060 0.393897 0.401088 0.404459 0.408572 0.420914 0.428578 0.434756 0.440640 0.448602 0.459061 0.463788 0.476112 0.482936 0.487245 0.488197 0.508955 0.512610 0.538557 0.568285 0.581954 0.589300 0.603740 0.616597 0.634885 0.653636 0.680064 0.690307 0.704202 0.735961 0.745051 0.774806 0.794571 0.821178 0.847807 0.853663 0.868227 0.876563 0.891740 0.919351 0.927303 0.952817 0.961053 0.973952 0.996223 1.002508 1.013901 1.020418 1.031093 1.055851 1.060525 1.063686 1.069534 1.081363 1.084280 1.100847 1.116790 1.119697 1.123177 1.130197 1.144006 1.163082 1.177869 1.203477 1.223339 1.253088 1.262515 1.278961 1.329219 1.384988 1.406975 1.423006 1.507454 1.694785 1.746036 22.327431 22.461527 22.492318 22.517192 22.567225 22.585802 22.604901 22.616703 22.636974 22.645913 22.671586 22.685244 22.689527 22.739100 22.801778 41.512324 41.558815 29.115641 29.116977 15.956475 15.959722 15.956234 15.955309 15.955845 15.960600 15.954599 15.954584 15.954415 15.954101 15.956598 15.956990 15.956878 15.957100 15.957120 2.484960 2.813656 1.467403 1.430586 1.421884 1.509949 1.592115 1.532280 1.436992 1.340799 1.558198 1.511700 1.409863 1.503728 1.657167 1.270830 1.339071 1.182608 1.114845 1.105897 1.611889 1.249336 1.571582 1.195433 1.225958 1.083634 1.190076 1.254573 1.309885 1.194280 1.289545 1.066662 1.223855 1.148761 1.233614 1.267254 1.186147 1.707770 1.683702 1.353016 1.264293 1.280062 1.295201 2.254016 2.190962 1.205960 1.420270 2.046491 1.377724 1.760801 2.181192 1.248830 1.259561 1.117455 1.246580 1.243434 1.109945 1.011744 1.132365 1.161841 1.201805 1.467140 1.228456 1.139112 1.188887 1.046281 1.087580 1.115270 1.186195 1.099857 1.191939 1.249988 1.193329 1.030939 1.148695 1.109664 1.279323 1.337338 1.295666 1.401457 1.228854 1.411111 1.160529 1.069832 1.401501 1.843181 1.375360 1.296726 1.397918 1.295014 1.344594 1.272008 1.383794 1.574131 1.365809 1.605280 1.387843 1.574189 1.855268 1.844119 1.415088 1.656793 1.735508 1.900206 1.924125 1.976127 2.084955 2.027765 1.922581 1.911937 2.071390 2.053149 2.544239 2.392012 1.888847 2.056628 2.075438 2.184407 2.321792 1.935622 2.212538 1.843587 2.326134 2.031655 1.988773 2.333239 1.851767 2.245916 1.974309 2.827462 2.613372 2.095890 2.083993 2.199701 2.024801 2.326449 2.445451 2.466279 2.606752 2.761904 2.902828 2.945063 2.886849 2.855597 2.744248 3.039265 3.090673 3.013636 2.990042 2.852305 3.104382 2.974470 2.924878 2.731522 2.728097 2.779247 2.824721 2.767293 2.741870 2.663710 2.700880 2.612807 2.755116 2.660007 2.673033 2.654637 2.727296 2.697631 2.599090 2.624109 2.769665 2.650496 2.625975 2.737830 2.798752 2.862151 3.062728 3.012979 5.071806 5.348329 57.408715 57.402997 57.405200 57.416295 57.409229 57.408505 57.399892 57.382223 57.397759 57.397764 57.375142 57.390683 57.385879 57.399604 57.384209 105.849421 105.840595 7.304429138312D+02 PT4689.200S Wed Sep 6 11:58:38 2017 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.234318 -0.201809 -0.025960 -0.617795 0.517178 -0.394845 0.573284 -0.717629 -0.720952 -0.440924 -0.415812 -0.384433 -0.495504 -0.718457 0.223977 -0.226652 -0.685287 0.211106 0.211170 0.210417 0.245853 0.238388 0.205985 0.214152 0.214127 0.242585 0.206147 0.243352 0.242520 0.232058 0.234804 0.243910 0.233905 0.217590 0.222034 0.223759 0.216560 0.228244 0.227273 0.00000 -9.91318 -9.90768 -9.90164 -9.90138 -9.89892 -9.89780 -9.89708 -9.89510 -9.89272 -9.88753 -9.87571 -9.87515 -1.00244 -0.92490 -0.77952 -0.73918 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13244 0.85923 0.95517 0.89392 1.16297 1.07479 1.16967 0.36810 0.27505 0.37018 1.13253 0.85916 0.97438 0.86016 1.11203 1.19752 1.06850 0.40389 0.40478 0.24023 1.17439 0.81420 0.72747 0.54351 0.89953 0.83831 0.85197 0.13769 0.02825 0.00941 1.17428 0.81415 0.72137 0.68984 0.86639 0.87643 0.92558 0.12839 0.12683 0.26484 1.17442 0.81399 0.75641 0.40115 0.89862 0.77126 0.90244 -0.14046 0.16831 -0.23744 1.17426 0.81398 0.72026 0.67851 0.86747 0.84985 0.93049 0.08659 0.06646 0.16884 1.17441 0.81395 0.75381 0.40712 0.87191 0.79241 0.91304 -0.13461 0.16542 -0.25588 1.17426 0.81433 0.72475 0.69385 0.91930 0.91158 0.87126 0.22930 0.21952 0.14637 1.17426 0.81433 0.72471 0.69446 0.91771 0.89244 0.89238 0.22357 0.18898 0.18014 1.17439 0.81399 0.75072 0.56192 0.91613 0.77893 0.91661 0.09252 0.24581 0.15563 1.17439 0.81401 0.75103 0.55570 0.91454 0.78113 0.91591 0.10975 0.23095 0.15613 1.17437 0.81398 0.74956 0.56805 0.91886 0.77443 0.92430 0.08655 0.21884 0.16854 1.17439 0.81402 0.75043 0.56198 0.91653 0.78233 0.91355 0.13318 0.25086 0.16308 1.17426 0.81433 0.72592 0.69898 0.92600 0.87099 0.90676 0.22249 0.16772 0.19108 1.17468 0.81385 0.80617 0.27093 0.76520 0.83594 0.82128 0.12886 0.07711 0.05505 1.17444 0.81422 0.75044 0.60087 0.88603 0.76009 0.92854 0.13849 0.08326 0.09100 1.17422 0.81437 0.72615 0.68233 0.92232 0.91968 0.87863 0.21029 0.20369 0.14277 0.51733 0.28358 0.51382 0.27813 0.51379 0.27960 0.51340 0.24608 0.51039 0.25803 0.51172 0.28442 0.51110 0.27779 0.51113 0.27819 0.51028 0.25779 0.51168 0.28377 0.51661 0.25242 0.51670 0.25209 0.51292 0.22665 0.51654 0.25324 0.51068 0.27040 0.50993 0.26108 0.50891 0.24947 0.51271 0.25902 0.51308 0.25782 0.50727 0.28169 0.50863 0.25949 0.50884 0.26234 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261512 -0.253181 -0.024727 -0.588094 0.491289 -0.356706 0.498417 -0.704521 -0.702985 -0.406651 -0.403540 -0.397488 -0.460348 -0.698518 0.250937 -0.227384 -0.674430 0.199087 0.208058 0.206612 0.240524 0.231577 0.203860 0.211102 0.210680 0.231932 0.204550 0.230976 0.231210 0.260428 0.230218 0.218924 0.228984 0.241611 0.228267 0.229102 0.211043 0.231877 0.228819 0.00000 4.93230129e-02 2.18402846e-01 -6.82432436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1254 0.5551 -1.7346 1.8255 -91.6112 -99.9800 -106.6111 -2.1455 5.2089 0.9696 7.7896 -0.5792 -7.2103 -2.1455 5.2089 0.9696 -12.1610 30.4726 -46.2738 -21.1289 32.2595 -28.5844 28.0130 1.4568 -16.2348 4.8410 -5455.7008 -1473.5686 -869.5164 -284.5525 192.1640 -171.0101 153.5826 202.6483 169.6973 -1135.1701 -1156.1150 -392.1705 49.9914 37.6684 -62.4799 0 -734.2812478 9.997E-9 3.171E-5 5.7913516,-0.4306397,-5.3607119,-1.5950992,3.8726662,0.720854 C01 [X(C15H22O2)] 0.049323 0.2184028 -0.6824324 @ 0.000018277 -0.000042201 0.000037699 -0.000004178 0.000021534 0.000027878 -0.000005125 -0.000065736 -0.000013747 0.000032193 0.000043236 0.000019713 0.000001805 -0.000005653 -0.000027328 0.000139933 0.000084623 -0.000044676 -0.000129357 -0.000000501 0.000031782 0.000005083 0.000008950 0.000004384 -0.000001353 0.000021963 0.000006203 -0.000024779 -0.000031083 0.000019644 -0.000021756 0.000013606 -0.000001779 0.000038334 0.000008850 -0.000020856 0.000043145 -0.000010837 -0.000004981 -0.000030119 -0.000169565 0.000076315 -0.000040181 0.000032594 -0.000064760 -0.000019846 0.000040066 0.000004855 0.000012808 0.000005593 -0.000022489 0.000007807 0.000000494 -0.000000989 -0.000011934 0.000008882 0.000001068 -0.000004165 -0.000007676 0.000011883 -0.000018524 -0.000004844 -0.000001720 -0.000010305 0.000007890 -0.000010974 -0.000005801 -0.000004637 -0.000006450 0.000002233 -0.000011684 0.000005049 -0.000000640 -0.000011402 0.000002643 0.000007017 -0.000009541 0.000003957 -0.000003371 0.000001869 0.000002328 0.000004316 0.000010721 -0.000003035 0.000001194 0.000000413 -0.000000125 0.000005617 -0.000000186 0.000001366 -0.000004097 0.000000591 0.000001293 0.000011013 0.000027704 -0.000024200 -0.000005893 0.000025812 0.000000284 0.000006428 0.000024228 -0.000014020 -0.000004155 0.000004963 -0.000005648 0.000007841 -0.000016065 0.000001963 -0.000002169 -0.000005661 -0.000000388 -0.000002175 0.000002891 0.000003646 0.000004884 -0.000000201 0.000004210 212.15929999999992 AuxInfo=1/0/N:17,8,9,14,16,10,11,12,13,4,3,6,5,7,15,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:39OO1CCC3CC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s3;s3;s5;s5;s7s10;s7s11;s6;s1s2s6;s1;s16;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000170486 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,8,9,14,16,10,11,12,13,4,3,6,5,7,15,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:39OO1CCC3CC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s3;s3;s5;s5;s7s10;s7s11;s6;s1s2s6;s1;s16;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7390.inp" -scrdir="/scratch/" chk=000170486-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 000170486 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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| 0.000262 0.000054 0.112326 0.027730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.9878918945 214 496 214 64 64 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 0 212.15929999999992 AuxInfo=1/0/N:17,8,9,14,16,10,11,12,13,4,3,6,5,7,15,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:39OO1CCC3CC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s3;s3;s5;s5;s7s10;s7s11;s6;s1s2s6;s1;s16;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329332 0.000000 7.605860 7.540024 0.000000 7.227576 6.988844 1.567965 0.000000 5.794419 5.581546 2.614545 1.522368 0.000000 2.413042 2.483279 6.763930 5.930852 4.408516 0.000000 3.307362 3.217084 5.261742 4.394665 2.872307 1.536773 0.000000 7.357079 7.763580 1.546536 2.585942 3.176309 6.798684 5.394027 0.000000 7.330676 7.024361 1.546337 2.587078 3.163502 6.775634 5.368444 2.547548 0.000000 5.265226 4.552059 3.474861 2.563697 1.420532 3.870988 2.456268 4.239096 3.413602 0.000000 5.258911 5.544931 3.477502 2.563913 1.419075 3.866057 2.459162 3.430044 4.221599 2.428795 0.000000 4.078136 3.242032 4.726707 3.866481 2.469835 2.574897 1.418381 5.229057 4.572127 1.410657 2.814760 0.000000 4.064154 4.530202 4.727583 3.866210 2.467050 2.562020 1.415739 4.594044 5.203101 2.809187 1.412761 2.435071 0.000000 3.626565 2.971650 7.691490 6.637399 5.164767 1.551104 2.555428 7.929300 7.728301 4.481509 4.769029 3.196614 3.586648 0.000000 1.395324 1.253967 7.216216 6.636543 5.158203 1.530327 2.509406 7.239992 6.918241 4.397445 4.825862 3.063103 3.647731 2.522858 0.000000 1.497601 2.751647 8.342861 8.172134 6.825153 3.802786 4.583446 8.084533 7.834538 6.188449 6.449917 5.074721 5.385912 4.875721 2.454270 0.000000 2.426212 4.240389 9.005140 8.971059 7.681706 4.823377 5.570291 8.497581 8.586958 7.263415 7.125143 6.248250 6.081086 5.998161 3.723674 1.524942 0.000000 8.714305 8.590786 1.111139 2.150992 3.512182 7.802844 6.282907 2.161396 2.161541 4.376203 4.385843 5.701523 5.708577 8.656653 8.297943 9.447513 10.102731 0.000000 7.805693 7.245753 2.177382 1.108046 2.158867 6.381110 4.874669 3.516901 2.806301 2.700409 3.408113 4.086052 4.586081 6.893925 7.057949 8.715463 9.642580 2.423272 0.000000 7.804554 7.738289 2.177717 1.108093 2.160180 6.381750 4.878445 2.794244 3.518819 3.410011 2.702916 4.589695 4.090702 7.037145 7.262499 8.854868 9.568019 2.432355 1.779785 0.000000 2.399330 3.304080 7.151384 6.362722 4.867642 1.103889 2.155924 6.964715 7.312152 4.611273 4.021839 3.457015 2.611295 2.186230 2.136016 3.892437 4.596805 8.192120 6.948495 6.677594 0.000000 6.315378 6.888133 2.199634 2.884677 2.904591 5.921769 4.608478 1.105349 2.823366 3.858329 2.892630 4.605705 3.827940 7.158450 6.295319 7.039362 7.410230 3.093630 3.893543 3.220842 6.034185 0.000000 7.857803 8.388525 2.205546 2.820160 3.495986 7.128893 5.734713 1.106717 3.518934 4.768319 3.479799 5.738901 4.718867 8.202727 7.754757 8.712420 9.061422 2.515554 3.798659 2.574660 7.180817 1.789305 0.000000 7.964025 8.436175 2.195500 3.545997 4.201663 7.662200 6.309140 1.106058 2.784290 5.133814 4.486322 6.105042 5.568226 8.862212 7.955767 8.536394 8.847825 2.502979 4.349267 3.785412 7.816557 1.787355 1.788805 0.000000 7.944681 7.760992 2.195065 3.546436 4.193491 7.645484 6.290575 2.786857 1.106070 4.473777 5.123263 5.551821 6.086908 8.684810 7.666717 8.304070 8.940235 2.500317 3.792208 4.350426 8.133752 3.164178 3.799730 2.565629 0.000000 6.284163 6.009183 2.199782 2.889050 2.893939 5.897052 4.580500 2.820787 1.105329 2.889305 3.831933 3.814557 4.569403 6.929903 5.909253 6.739047 7.515584 3.093904 3.242895 3.892373 6.449548 2.646607 3.846041 3.155596 1.787412 0.000000 7.809508 7.175043 2.205781 2.819821 3.471481 7.084948 5.687386 3.519283 1.106617 3.440098 4.741607 4.669678 5.698213 7.859683 7.225956 8.304941 9.200122 2.518760 2.587320 3.805861 7.746145 3.846541 4.380458 3.799735 1.788574 1.788773 0.000000 6.028823 5.001791 3.525622 2.763670 2.176854 4.744022 3.444789 4.596968 3.161111 1.096955 3.425182 2.170748 3.906093 5.205965 5.091660 6.795211 7.949004 4.276445 2.500446 3.738627 5.580658 4.398833 5.226116 5.380570 4.212696 2.792902 2.850417 0.000000 6.017514 6.549702 3.534919 2.767842 2.177500 4.734566 3.446978 3.176050 4.587249 3.426619 1.096972 3.911647 2.173719 5.640867 5.741161 7.215285 7.721446 4.298667 3.740661 2.506030 4.694043 2.781447 2.892878 4.227419 5.377716 4.375054 5.212739 4.336912 0.000000 4.079168 2.632296 5.527488 4.739471 3.458512 2.777862 2.178403 6.134359 5.129033 2.176611 3.911038 1.096316 3.430268 3.112804 2.876538 4.885121 6.225347 6.471893 4.787798 5.539440 3.826318 5.517779 6.728905 6.938801 6.065015 4.325589 5.073787 2.496972 5.007949 0.000000 4.061953 4.981091 5.531776 4.739010 3.455210 2.757936 2.176789 5.154161 6.111717 3.906263 2.176086 3.431523 1.097104 3.792202 3.912001 5.455232 5.932902 6.484994 5.535081 4.790714 2.346317 4.337618 5.128788 6.087153 6.925279 5.481839 6.692421 5.003175 2.496335 4.340042 0.000000 3.702070 3.209848 8.735622 7.718773 6.232599 2.204667 3.517777 8.899725 8.739534 5.551476 5.754055 4.224620 4.485356 1.105173 2.797885 4.841077 5.886695 9.720257 7.996145 8.103694 2.516176 8.075221 9.167980 9.806949 9.664288 7.894707 8.892724 6.259170 6.574702 4.033353 4.504648 0.000000 4.481207 4.020500 7.636119 6.434527 5.032978 2.188565 2.771180 7.886362 7.873723 4.556282 4.544263 3.482271 3.464576 1.103708 3.482099 5.830377 6.853248 8.534530 6.681953 6.679530 2.550811 7.197538 8.023620 8.887868 8.879226 7.187212 7.996205 5.327164 5.305695 3.628751 3.592139 1.794077 0.000000 4.077286 2.735220 7.632670 6.572814 5.163359 2.195547 2.843979 8.065796 7.517931 4.230002 5.070565 2.964628 4.075292 1.103021 2.759364 5.131877 6.427636 8.565108 6.667379 7.087152 3.102186 7.362803 8.432900 8.980773 8.491689 6.737324 7.505848 4.752488 6.042772 2.557103 4.521852 1.787008 1.792281 0.000000 2.122008 2.656428 9.171197 8.906683 7.521325 4.126549 5.115566 9.026627 8.609295 6.742212 7.207087 5.526015 6.081031 4.890595 2.694584 1.105003 2.202173 10.269906 9.361178 9.613432 4.310692 8.004863 9.662793 9.512405 9.120088 7.512223 8.978378 7.279685 8.034323 5.147306 6.169604 4.669149 5.925710 5.048188 0.000000 2.119473 2.727730 7.755113 7.715971 6.465998 4.108824 4.570118 7.577640 7.087263 5.758948 6.290586 4.785233 5.409609 5.236009 2.718002 1.105120 2.200845 8.840321 8.210569 8.492853 4.398932 6.577949 8.313046 7.955453 7.492404 5.982364 7.527416 6.241252 7.098199 4.546211 5.666988 5.385471 6.190865 5.316869 1.789340 0.000000 3.399620 4.884089 9.690106 9.767935 8.531762 5.812154 6.527947 9.189665 9.142943 8.053858 8.068904 7.075497 7.087418 6.933997 4.586458 2.165680 1.105399 10.772455 10.411314 10.420960 5.664330 8.122115 9.820769 9.442449 9.402808 8.065680 9.740690 8.651570 8.675902 6.962152 6.993812 6.788414 7.841331 7.270953 2.554113 2.550367 0.000000 2.676862 4.682044 8.356710 8.431880 7.226987 4.902863 5.400354 7.708834 8.018864 6.986543 6.608598 6.124958 5.683230 6.251346 4.008027 2.178070 1.103384 9.436681 9.187173 8.980975 4.590696 6.616279 8.242803 8.003902 8.310942 6.987278 8.731954 7.717066 7.097336 6.275998 5.496752 6.290133 7.001625 6.736619 3.115262 2.549486 1.790828 0.000000 2.682674 4.643642 9.688625 9.537631 8.189017 4.922598 5.873835 9.140319 9.393855 7.820850 7.490915 6.723717 6.330614 5.969824 3.996013 2.178716 1.103462 10.790912 10.232498 10.051602 4.511544 8.039651 9.606072 9.555725 9.805926 8.337304 10.012595 8.582277 8.038254 6.727849 6.018831 5.693509 6.773472 6.530981 2.550094 3.114911 1.790977 1.789682 0.000000 C15H22O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,8,9,14,16,10,11,12,13,4,3,6,5,7,15,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.1/rA:39OO1CCC3CC3CCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;;s6;s3;s3;s5;s5;s7s10;s7s11;s6;s1s2s6;s1;s16;s3;s4;s4;s6;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6980528 0.2153476 0.1916247 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= 10731 NPrTT= 53724 LenC2= 9517 LenP2D= 30355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.36D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 207 207 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -733.872707046063 -733.888993939556 -0.016286893493 -734.114774893764 -0.225780954208 -733.303090204878 0.811684688886 -734.207358468985 -0.904268264106 -734.278802306230 -0.071443837246 -734.280759734827 -0.001957428596 -734.280937742863 -0.000178008037 -734.280958351260 -0.000020608397 -734.281192849173 -0.000234497913 -734.281191650804 0.000001198369 -734.281193386152 -0.000001735348 -734.281193334663 0.000000051489 -734.281193427127 -0.000000092464 -734.281193429116 -0.000000001990 -734.281193429232 -0.000000000115 -734.281193429240 -0.000000000008 -734.281193429233 0.000000000007 -734.281193429 18 7.304431902407e+02 -4.075076693836e+03 1.427364418271e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606968. 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= 23005 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= 9.60D-15 1.00D-09 XBig12= 2.81D+02 8.06D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 6.31D+01 1.76D+00. 117 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.56D-01 3.40D-02. 117 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 6.38D-05 5.46D-04. 56 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 4.80D-09 7.17D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 2.60D-13 5.23D-08. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 2.30D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 530 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.970 5.332 142.562 0.477 -4.114 153.840 323.874 9.573 207.322 -1.113 -18.859 318.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.600S Wed Sep 6 12:09:51 2017 -18.80212 -18.75611 -10.02221 -9.95434 -9.92197 -9.91316 -9.90767 -9.90164 -9.90137 -9.89890 -9.89780 -9.89706 -9.89511 -9.89271 -9.88754 -9.87570 -9.87514 -1.00244 -0.92490 -0.77951 -0.73918 -0.71716 -0.69733 -0.66907 -0.66422 -0.61032 -0.60702 -0.59870 -0.55833 -0.54446 -0.52476 -0.49627 -0.49136 -0.45181 -0.44188 -0.42899 -0.41380 -0.40356 -0.40008 -0.39402 -0.38053 -0.37372 -0.37275 -0.36760 -0.36162 -0.35869 -0.35108 -0.33626 -0.32834 -0.32772 -0.31914 -0.31645 -0.31355 -0.30910 -0.29835 -0.29275 -0.28861 -0.28190 -0.27977 -0.26862 -0.25345 -0.22479 -0.22041 -0.20589 -0.04877 -0.03372 -0.02371 0.05637 0.08160 0.08769 0.08993 0.09745 0.10716 0.11364 0.11575 0.12194 0.12659 0.13382 0.13915 0.14727 0.14962 0.15123 0.15497 0.16035 0.16157 0.16187 0.16630 0.16948 0.17857 0.17991 0.18368 0.18879 0.19099 0.19309 0.19827 0.20017 0.20923 0.21447 0.23169 0.23304 0.23801 0.24742 0.25441 0.26697 0.26966 0.27213 0.28118 0.28598 0.29046 0.29266 0.29921 0.30035 0.30226 0.32130 0.32745 0.33955 0.34471 0.35077 0.35344 0.36139 0.36528 0.37164 0.38606 0.39394 0.40111 0.40447 0.40862 0.42093 0.42859 0.43474 0.44064 0.44861 0.45908 0.46377 0.47612 0.48295 0.48723 0.48820 0.50897 0.51260 0.53855 0.56828 0.58196 0.58930 0.60375 0.61664 0.63492 0.65368 0.68006 0.69032 0.70423 0.73597 0.74511 0.77482 0.79460 0.82121 0.84785 0.85365 0.86823 0.87654 0.89174 0.91939 0.92730 0.95284 0.96107 0.97397 0.99624 1.00252 1.01391 1.02042 1.03111 1.05585 1.06053 1.06370 1.06954 1.08139 1.08429 1.10085 1.11678 1.11973 1.12318 1.13020 1.14401 1.16308 1.17788 1.20348 1.22338 1.25310 1.26252 1.27897 1.32924 1.38499 1.40702 1.42301 1.50748 1.69475 1.74605 22.32744 22.46153 22.49231 22.51720 22.56723 22.58581 22.60490 22.61669 22.63698 22.64592 22.67159 22.68525 22.68953 22.73911 22.80179 41.51233 41.55882 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261510 -0.253210 -0.024952 -0.587894 0.491253 -0.356657 0.498506 -0.704403 -0.702817 -0.406792 -0.403477 -0.397478 -0.460261 -0.698534 0.250954 -0.227415 -0.674419 0.199121 0.208004 0.206584 0.240526 0.231555 0.203851 0.211075 0.210661 0.231885 0.204512 0.230946 0.231195 0.260366 0.230174 0.218924 0.228991 0.241616 0.228278 0.229115 0.211031 0.231877 0.228819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.261510 -0.253210 0.174169 -0.173306 0.491253 -0.116131 0.498506 -0.057923 -0.055759 -0.175845 -0.172282 -0.137112 -0.230086 -0.009003 0.250954 0.229977 -0.002692 0.00000 1.08652102e-01 4.49768036e-01 -5.49121590e-01 2.09969990e+02 5.33243614e+00 1.42561663e+02 4.76649590e-01 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