Gaussian 09 GINC-KIMIK2097 CBGUSER 000117508 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7597.inp" -scrdir="/scratch/" chk=000117508.chk nprocshared=8 mem=21GB #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 000117508 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 15 12 16 15 16 15 33 34 16 35 36 8 11 12 17 9 18 19 10 20 21 13 22 23 24 25 26 27 14 28 29 30 31 32 1.4208 1.3693 1.422 1.3686 1.2265 1.2265 1.373 1.0144 1.0144 1.373 1.0144 1.0145 1.5471 1.5347 1.5378 1.0982 1.5327 1.0971 1.0974 1.5323 1.0953 1.0968 1.5292 1.097 1.0972 1.0952 1.0975 1.0969 1.0969 1.5212 1.0961 1.096 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 15 33 16 16 35 8 8 8 11 11 12 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 13 13 22 1 1 1 7 7 24 2 2 2 7 7 26 10 10 10 14 14 28 13 13 13 30 30 31 1 1 3 2 2 4 1 2 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 15 16 33 34 34 35 36 36 11 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 3 5 5 4 6 6 116.146 116.0961 121.3916 121.3738 117.2346 121.4016 121.3774 117.2209 113.0917 110.0318 107.3499 110.014 108.2469 107.9272 113.3687 109.365 109.9022 108.2535 109.2132 106.4961 113.2639 110.1194 109.121 107.8676 109.1957 107.0823 113.364 109.1798 108.8522 109.43 109.0566 106.7437 110.7574 109.8811 108.8791 110.7558 109.0851 107.3978 110.0133 108.8254 109.2092 109.61 110.4456 108.7034 111.3779 109.814 109.7652 109.104 109.4278 107.2577 110.9801 111.0281 110.2388 108.3293 108.0843 108.0746 124.882 110.8168 124.3013 124.9281 110.7709 124.301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 16 16 16 12 12 33 33 34 34 35 35 36 36 11 11 11 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 10 10 10 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 15 15 12 12 12 16 16 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 24 25 3 5 7 26 27 4 6 1 3 1 3 2 4 2 4 9 18 19 9 18 19 9 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 -179.9943 57.3177 -60.0497 0.0023 -179.9959 -179.9952 -59.8928 58.6328 -0.0003 179.9981 -179.9985 0.0032 0.008 -179.9902 179.995 -0.0065 0.0165 -179.985 -59.363 179.7371 63.1638 177.1691 56.2692 -60.304 59.9655 -60.9344 -177.5077 -60.762 61.4164 179.4169 62.7157 -175.106 -57.1054 -179.5724 -57.3941 60.6064 -61.0533 179.3206 59.5768 173.7003 54.0742 -65.6696 55.7905 -63.8357 176.4206 -177.2358 61.889 -55.3761 -55.7112 -176.5864 66.1486 59.8563 -61.0189 -178.284 176.9965 -60.7322 55.4407 -60.8638 61.4076 177.5805 55.1785 177.4498 -66.3772 -177.0686 -56.0964 61.5845 60.7992 -178.2286 -60.5477 -55.6274 65.3448 -176.9743 -60.1108 60.4366 -179.8277 178.5025 -60.9501 58.7855 61.4325 -178.0201 -58.2844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8125 LenP2D= 25778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.75D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00198 0.00213 0.00261 0.00321 0.00342 0.00365 0.00416 0.00518 0.00962 0.01784 0.01896 0.02030 0.02121 0.02181 0.03328 0.03444 0.03511 0.03545 0.03771 0.04327 0.04690 0.04807 0.04835 0.04858 0.05057 0.05131 0.05424 0.05538 0.05598 0.05638 0.06422 0.06637 0.07138 0.08287 0.08399 0.08418 0.08667 0.11144 0.11623 0.11832 0.12206 0.12268 0.12342 0.12629 0.13396 0.14439 0.15754 0.15939 0.15997 0.16003 0.16025 0.16091 0.17369 0.17579 0.19351 0.21253 0.21844 0.21991 0.22238 0.22679 0.23792 0.24436 0.25186 0.25646 0.25735 0.28651 0.29255 0.29335 0.29626 0.30135 0.30716 0.31193 0.31932 0.33461 0.33685 0.33876 0.33962 0.34030 0.34052 0.34098 0.34121 0.34175 0.34182 0.34227 0.34274 0.34311 0.34370 0.34810 0.34878 0.37300 0.43432 0.45230 0.45244 0.45296 0.45443 0.46885 0.48338 0.50523 0.53171 0.81648 0.92686 RFO step: Lambda=-8.11739246D-09. 1 2 3 0.00111103 0.00000114 0.00000000 0.00000072 0.00000011 0.00000011 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 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 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 2.81216 2.66510 2.80493 2.66560 2.37519 2.37304 2.60142 1.91943 1.92209 2.60514 1.91925 1.92170 2.92764 2.91343 2.91394 2.10149 2.92131 2.09353 2.09511 2.92101 2.09261 2.09985 2.92105 2.09766 2.09873 2.08483 2.08753 2.08865 2.08608 2.91782 2.09679 2.09530 2.09099 2.09137 2.08961 2.03335 2.03580 2.07182 2.10179 2.10943 2.07080 2.10215 2.11018 1.98020 1.95404 1.89235 1.90887 1.84410 1.87824 1.99752 1.88462 1.90619 1.89958 1.91562 1.85472 1.96538 1.91865 1.90800 1.89623 1.90444 1.86858 1.97316 1.90568 1.91316 1.90467 1.90814 1.85530 1.92735 1.89397 1.83236 1.94976 1.94056 1.91576 1.91084 1.84691 1.90151 1.93909 1.94815 1.91428 1.97237 1.90500 1.90247 1.91202 1.91317 1.85509 1.93589 1.93762 1.94702 1.87773 1.88107 1.88171 2.18189 1.90220 2.19907 2.18613 1.89955 2.19751 1.95463 -0.18790 -2.23538 0.04333 -3.10534 2.10151 -2.09054 -0.03344 0.01015 -3.13278 -3.13474 -0.00031 0.02462 -3.12414 -3.13682 0.00342 -0.00596 3.13428 -1.13651 3.02848 1.01871 2.97572 0.85752 -1.15225 0.90629 -1.21191 3.06151 -1.14753 0.96206 3.10890 1.04769 -3.12591 -0.97906 3.06486 -1.10874 1.03810 -1.15477 3.09477 0.95206 2.91824 0.88460 -1.25812 0.92300 -1.11064 3.02983 -3.05055 1.11570 -0.93066 -0.94060 -3.05753 1.17929 1.08249 -1.03444 -3.08081 3.14092 -1.01853 1.00734 -1.01261 1.11113 3.13700 1.01901 -3.14043 -1.11457 3.13390 -1.01715 1.00213 1.00960 -3.14146 -1.12218 -1.01290 1.11923 3.13851 -1.04879 1.03797 3.13717 3.10620 -1.09022 1.00898 1.07698 -3.11945 -1.02024 0.00000 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00008 -0.00004 0.00002 0.00002 0.00003 0.00008 0.00008 0.00009 0.00005 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 2.81216 2.66507 2.80493 2.66559 2.37517 2.37303 2.60142 1.91944 1.92209 2.60513 1.91925 1.92171 2.92766 2.91343 2.91401 2.10148 2.92134 2.09352 2.09510 2.92101 2.09262 2.09984 2.92106 2.09766 2.09872 2.08483 2.08753 2.08861 2.08608 2.91782 2.09678 2.09530 2.09099 2.09136 2.08961 2.03344 2.03581 2.07185 2.10181 2.10938 2.07082 2.10218 2.11013 1.98016 1.95406 1.89234 1.90877 1.84416 1.87831 1.99746 1.88467 1.90620 1.89954 1.91564 1.85474 1.96541 1.91868 1.90796 1.89623 1.90444 1.86856 1.97313 1.90569 1.91317 1.90468 1.90814 1.85530 1.92726 1.89397 1.83244 1.94979 1.94057 1.91573 1.91114 1.84668 1.90149 1.93907 1.94800 1.91440 1.97237 1.90500 1.90248 1.91202 1.91317 1.85509 1.93589 1.93762 1.94702 1.87774 1.88107 1.88172 2.18191 1.90219 2.19906 2.18616 1.89954 2.19748 1.95492 -0.18759 -2.23509 0.04359 -3.10508 2.09874 -2.09330 -0.03619 0.01071 -3.13235 -3.13474 -0.00031 0.02487 -3.12389 -3.13661 0.00350 -0.00598 3.13413 -1.13635 3.02868 1.01886 2.97602 0.85787 -1.15195 0.90649 -1.21166 3.06170 -1.14742 0.96213 3.10897 1.04772 -3.12591 -0.97908 3.06496 -1.10868 1.03816 -1.15433 3.09533 0.95258 2.91879 0.88526 -1.25749 0.92350 -1.11003 3.03041 -3.05060 1.11561 -0.93072 -0.94064 -3.05762 1.17923 1.08246 -1.03452 -3.08085 3.14094 -1.01850 1.00737 -1.01253 1.11121 3.13709 1.01906 -3.14038 -1.11451 3.13395 -1.01711 1.00218 1.00964 -3.14142 -1.12213 -1.01285 1.11927 3.13855 -1.04874 1.03802 3.13723 3.10627 -1.09015 1.00905 1.07704 -3.11939 -1.02018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.008054 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.365849e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 11 15 12 16 15 16 15 33 34 16 35 36 8 11 12 17 9 18 19 10 20 21 13 22 23 24 25 26 27 14 28 29 30 31 32 1.4881 1.4103 1.4843 1.4106 1.2569 1.2558 1.3766 1.0157 1.0171 1.3786 1.0156 1.0169 1.5492 1.5417 1.542 1.1121 1.5459 1.1078 1.1087 1.5457 1.1074 1.1112 1.5458 1.11 1.1106 1.1032 1.1047 1.1053 1.1039 1.544 1.1096 1.1088 1.1065 1.1067 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 15 15 33 16 16 35 8 8 8 11 11 12 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 13 13 22 1 1 1 7 7 24 2 2 2 7 7 26 10 10 10 14 14 28 13 13 13 30 30 31 1 1 3 2 2 4 1 2 5 5 5 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 14 14 14 14 14 14 15 15 15 16 16 16 15 16 33 34 34 35 36 36 11 12 17 12 17 17 9 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 7 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 3 5 5 4 6 6 116.5023 116.6426 118.7068 120.424 120.8613 118.6483 120.4442 120.9045 113.4572 111.9584 108.4236 109.37 105.6592 107.615 114.4494 107.9808 109.2165 108.8378 109.757 106.2678 112.6082 109.9304 109.3201 108.6458 109.1163 107.062 113.0536 109.1872 109.6158 109.1298 109.3282 106.301 110.4293 108.5166 104.9867 111.7127 111.1857 109.7652 109.4831 105.8203 108.9485 111.1018 111.6208 109.6802 113.0087 109.1487 109.0036 109.551 109.6164 106.2886 110.9185 111.0173 111.5561 107.5862 107.7776 107.8142 125.0129 108.988 125.9977 125.2559 108.8362 125.9079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 16 16 16 12 12 33 33 34 34 35 35 36 36 11 11 11 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 10 10 10 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 15 15 12 12 12 16 16 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 24 25 3 5 7 26 27 4 6 1 3 1 3 2 4 2 4 9 18 19 9 18 19 9 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 111.992 -10.7656 -128.0781 2.4826 -177.9229 120.4074 -119.7793 -1.9159 0.5818 -179.495 -179.6073 -0.0178 1.4107 -178.9998 -179.7265 0.1961 -0.3415 179.5811 -65.1172 173.5191 58.3676 170.496 49.1323 -66.0192 51.9266 -69.4371 175.4114 -65.7487 55.1217 178.1269 60.0282 -179.1014 -56.0962 175.6033 -63.5263 59.4789 -66.1636 177.3175 54.549 167.2027 50.6838 -72.0848 52.8841 -63.6348 173.5966 -174.7838 63.925 -53.3232 -53.8924 -175.1836 67.5682 62.0222 -59.2691 -176.5173 179.9613 -58.3572 57.7162 -58.0182 63.6632 179.7367 58.3849 -179.9336 -63.8602 179.5592 -58.2787 57.4178 57.8455 -179.9924 -64.2959 -58.035 64.1271 179.8235 -60.0911 59.4712 179.7469 177.9724 -62.4652 57.8104 61.7063 -178.7313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.277469 0.000000 2.302140 6.282426 0.000000 5.227407 2.302060 7.097533 0.000000 2.257487 6.281503 2.299416 6.726486 0.000000 6.424402 2.256310 8.454848 2.299383 8.255805 0.000000 2.432981 2.425569 4.226482 4.226824 4.681887 4.672301 0.000000 2.989899 2.922808 4.962117 4.890758 5.001901 4.922285 1.547127 0.000000 3.628968 4.322423 5.098501 6.390897 5.446921 6.267922 2.573722 1.532735 0.000000 4.801967 5.263543 6.305212 7.300336 6.319951 6.917752 3.945156 2.559819 1.532349 0.000000 1.420779 3.767657 2.710145 5.120126 3.565671 6.013349 1.534678 2.571243 3.090174 4.527721 0.000000 2.944422 1.421953 4.894015 2.709950 4.956411 3.565492 1.537769 2.527495 3.914040 5.084953 2.517017 0.000000 5.845404 6.645364 6.942341 8.751996 7.197363 8.307151 5.130093 3.928353 2.558338 1.529201 5.490398 6.425310 0.000000 7.105656 7.672507 8.287670 9.724629 8.294968 9.103740 6.430267 5.077201 3.899913 2.519636 6.885760 7.597846 1.521239 0.000000 1.369255 5.587832 1.226461 6.324180 1.373010 7.710528 3.700397 4.264848 4.630025 5.739904 2.368121 4.208019 6.576346 7.835561 0.000000 5.201797 1.368623 7.190929 1.226469 6.978691 1.372969 3.695155 4.189541 5.641182 6.483716 4.879687 2.367950 7.910897 8.848832 6.440762 0.000000 3.361333 2.624566 4.800134 4.609976 5.614001 4.718025 1.098227 2.147805 2.786624 4.193712 2.148673 2.147207 5.208891 6.554669 4.503094 3.925387 0.000000 3.976528 2.545760 6.013882 4.652008 5.980454 4.214264 2.173188 1.097063 2.146205 2.751903 3.507215 2.727627 4.167890 5.129417 5.296676 3.750433 2.475141 0.000000 2.707830 3.300315 4.848880 4.890440 4.399689 5.189893 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AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.369716 0.000000 2.367039 6.119474 0.000000 4.885283 2.368876 6.625858 0.000000 2.268789 6.222655 2.347079 6.012807 0.000000 6.379236 2.268450 7.994772 2.346912 7.914908 0.000000 2.488593 2.471368 3.821076 3.923636 4.523663 4.559837 0.000000 3.083400 3.040215 3.701519 3.864267 4.513698 4.566395 1.549243 0.000000 3.872252 4.376687 3.555706 5.352112 5.053492 5.792674 2.602390 1.545893 0.000000 5.050971 5.318781 4.401432 5.852292 5.756877 6.254804 3.971047 2.572213 1.545732 0.000000 1.488133 3.812765 2.812280 5.028204 3.646188 5.988076 1.541721 2.584301 3.187683 4.629995 0.000000 2.941460 1.484307 4.886365 2.817210 4.901381 3.644336 1.541993 2.562126 3.955317 5.120768 2.516269 0.000000 6.139718 6.698105 5.000318 7.388101 6.706958 7.645029 5.179249 3.956755 2.578745 1.545754 5.623804 6.479390 0.000000 7.401657 7.788043 6.187941 8.174383 7.688656 8.408203 6.515147 5.148863 3.958919 2.576670 7.035698 7.693232 1.544046 0.000000 1.410308 5.526880 1.256898 5.804942 1.376611 7.400102 3.478233 3.563819 3.940105 4.863000 2.465066 4.191302 5.758469 6.916415 0.000000 5.082233 1.410573 6.807527 1.255757 6.579633 1.378578 3.532859 3.640633 5.051498 5.671392 4.850776 2.463865 7.145766 8.022719 6.119677 0.000000 3.412453 2.631623 4.506475 4.571445 5.515722 4.667951 1.112060 2.173892 2.777881 4.200180 2.130519 2.156914 5.227448 6.625445 4.364257 3.897864 0.000000 4.016281 2.599124 4.786980 3.336936 5.415464 3.675363 2.164978 1.107847 2.173265 2.758858 3.513820 2.696993 4.211923 5.222602 4.588595 2.958823 2.544051 0.000000 2.736612 3.526593 3.326111 3.689318 3.702434 4.916591 2.181742 1.108683 2.185788 2.837705 2.816601 2.850986 4.270922 5.303179 3.000025 3.836012 3.089366 1.773312 0.000000 3.480151 5.060790 2.633481 6.008582 4.471622 6.690492 2.891222 2.187033 1.107363 2.170265 2.897358 4.344688 2.796151 4.232816 3.273597 5.816579 3.159126 3.092221 2.518685 0.000000 4.501987 4.420001 4.308874 5.802667 5.955041 5.835606 2.801537 2.182011 1.111192 2.179226 3.489360 4.185314 2.807952 4.248801 4.742746 5.268612 2.515776 2.553115 3.099817 1.784116 0.000000 4.883294 5.612403 4.130300 5.728457 5.179850 6.496626 4.276744 2.800015 2.179286 1.110034 4.798581 5.286476 2.178561 2.801538 4.504460 5.789016 4.756458 3.067054 2.611391 2.520388 3.094502 0.000000 5.663425 5.052569 5.358381 5.515822 6.504246 5.619002 4.227209 2.801904 2.185256 1.110600 5.187343 5.166422 2.181555 2.806374 5.665629 5.244910 4.369009 2.527847 3.176548 3.091182 2.537447 1.776982 0.000000 2.115295 4.649360 2.304114 5.914182 3.839912 6.760189 2.202852 2.826958 2.850902 4.288975 1.103244 3.493772 5.024140 6.489023 2.486623 5.699781 2.506245 3.856941 3.131157 2.258585 3.094847 4.533136 5.011746 0.000000 2.070035 4.041980 3.610656 5.457409 4.243593 6.303019 2.197311 3.542377 4.172364 5.662911 1.104672 2.742196 6.607568 8.057143 3.188704 5.199031 2.471800 4.346053 3.836161 3.892935 4.289025 5.889542 6.170073 1.806020 0.000000 3.194796 2.078286 5.321178 3.544029 5.273952 4.213879 2.196940 3.526232 4.785911 6.074215 2.699420 1.105264 7.353292 8.642030 4.576984 3.146379 2.529464 3.741374 3.837331 5.045738 4.891763 6.282549 6.171289 3.735540 2.458417 0.000000 2.722836 2.117996 4.765773 2.303271 4.303394 3.841455 2.202444 2.792538 4.291858 5.280684 2.881372 1.103908 6.721201 7.826123 3.877550 2.485064 3.092078 2.956215 2.638230 4.613144 4.765883 5.214499 5.357332 3.882869 3.235519 1.806105 0.000000 6.553642 6.726651 5.559022 7.720735 7.408090 7.678343 5.281479 4.245227 2.806987 2.178464 5.798903 6.621892 1.109573 2.182173 6.332876 7.301143 5.092693 4.419894 4.802374 3.124816 2.578362 3.092863 2.534638 5.164978 6.680726 7.422174 7.032768 0.000000 5.887253 7.150355 4.384311 7.868185 6.273628 8.336185 5.315091 4.238422 2.797625 2.175994 5.448204 6.709581 1.108785 2.182430 5.315263 7.695239 5.422675 4.743505 4.443675 2.557383 3.123587 2.529958 3.093147 4.696933 6.416696 7.508387 6.918387 1.775016 0.000000 7.322984 8.033966 6.023073 8.132262 7.297650 8.633618 6.743734 5.307129 4.281204 2.845078 7.181132 7.845746 2.197368 1.106503 6.699767 8.151247 7.026439 5.434905 5.228039 4.451415 4.813008 2.617128 3.172043 6.681549 8.250428 8.829437 7.824406 3.108001 2.545216 0.000000 7.867937 7.650095 6.928749 7.979328 8.294583 7.987342 6.712752 5.306937 4.284288 2.841847 7.449475 7.764468 2.198770 1.106703 7.534126 7.769298 6.770290 5.145886 5.531299 4.800695 4.474942 3.160747 2.618434 7.019213 8.456227 8.750579 7.919377 2.551165 3.109090 1.785812 0.000000 8.217476 8.749829 6.810271 9.247870 8.466834 9.415330 7.374323 6.089526 4.777692 3.540332 7.795887 8.630574 2.204863 1.105772 7.661855 9.055237 7.403552 6.217138 6.289115 4.921797 4.935759 3.819282 3.821798 7.140517 8.782774 9.536278 8.813825 2.528880 2.533561 1.787241 1.787819 0.000000 3.216538 7.136903 2.606282 6.822443 1.015721 8.751739 5.383420 5.196472 5.540472 6.053830 4.503333 5.856829 6.856550 7.712157 2.066394 7.438029 6.351102 6.099495 4.338664 4.874532 6.491712 5.368391 6.868678 4.524025 5.139554 6.273526 5.248335 7.643692 6.327075 7.213802 8.395214 8.427393 0.000000 2.394617 5.995552 3.241283 5.568005 1.017127 7.608663 4.637316 4.768023 5.571186 6.312787 3.880282 4.684651 7.404878 8.376835 2.085114 6.242951 5.680681 5.555660 3.926039 5.134524 6.450283 5.735613 6.939597 4.327456 4.341286 4.981667 3.939481 8.085322 7.074659 7.984875 8.892666 9.218895 1.768088 0.000000 7.114869 3.216079 8.698399 2.605025 8.469334 1.015624 5.441566 5.292445 6.507838 6.791661 6.852434 4.502225 8.189537 8.805167 8.070614 2.067485 5.625459 4.352624 5.515507 7.428669 6.622773 6.942492 6.076821 7.627431 7.211297 5.095796 4.524740 8.281977 8.930912 8.966458 8.306373 9.832836 9.263666 8.116691 0.000000 6.714842 2.393572 8.277340 3.241169 8.433353 1.016922 4.642735 4.770567 5.847295 6.384907 6.104965 3.876406 7.670181 8.491691 7.778207 2.086935 4.505104 3.880136 5.321323 6.774046 5.695573 6.789626 5.722892 6.812682 6.343116 4.330070 4.329162 7.556099 8.387097 8.842097 8.045221 9.440443 9.291157 8.192266 1.768204 0.000000 0.4235169 0.3031950 0.2028732 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= 193 193 193 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8264 LenP2D= 26443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.67D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.019881962185 -801.949436531836 0.070445430349 -802.338084516336 -0.388647984500 -802.336061391709 0.002023124627 -802.423375188350 -0.087313796641 -802.492946397988 -0.069571209638 -802.493693359000 -0.000746961012 -802.493816512276 -0.000123153275 -802.493838143036 -0.000021630760 -802.493888983124 -0.000050840088 -802.493886890031 0.000002093092 -802.493889399030 -0.000002508999 -802.493889420472 -0.000000021442 -802.493889433689 -0.000000013217 -802.493889433908 -0.000000000219 -802.493889433934 -0.000000000025 -802.493889433953 -0.000000000019 -802.493889434 17 7.996297067258e+02 -4.139984082179e+03 1.406400534178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72243942e-01 -1.23263412e+00 6.07422883e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006271425 -0.012812587 0.032552831 0.015370650 -0.030049592 -0.010633735 0.011171142 0.020888336 -0.040261684 -0.025944543 0.036134708 0.015068420 -0.002042994 -0.001347122 0.016693272 0.002759290 -0.017184097 -0.003263244 -0.000600926 -0.007142297 0.017350808 0.004152361 0.001664932 -0.003382742 0.000292358 -0.000192542 0.003555475 -0.003553920 0.001885886 -0.004920845 -0.006456555 -0.016682534 -0.029839530 0.010795431 0.028753394 -0.003445498 -0.003218865 -0.000555359 0.002791786 0.006116142 -0.000897195 -0.000807346 -0.000901649 0.008707007 0.028810387 -0.003269039 -0.028655844 -0.002146009 0.000256846 0.000981146 -0.008172263 -0.004747861 -0.004941865 -0.000203230 -0.001026130 0.003954737 0.006075165 0.003094558 0.007871540 -0.001778634 0.000562073 -0.002438272 -0.008386474 0.000347502 0.002165548 0.007839011 -0.002825760 -0.007842533 0.001636372 0.005152115 0.000286206 -0.003410914 -0.002995891 0.004197494 -0.005725036 -0.005185187 0.006032398 -0.001786877 -0.000298636 0.004765241 0.004250918 -0.001024346 -0.001079384 -0.008047080 0.002717208 0.007476762 -0.001775395 0.000870243 0.001339099 0.007194591 -0.002459842 -0.006862424 0.001043511 0.007712928 -0.002271492 -0.000769376 0.001104851 0.001616730 -0.006635541 -0.001573080 -0.004292815 0.000553736 -0.002320992 0.006293219 0.001668566 0.004241947 0.000233571 -0.001693395 0.040261684 0.010976757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.508446506910 -802.508465048726 -0.000018541816 -802.508465022262 0.000000026464 -802.508465124934 -0.000000102671 -802.508465171350 -0.000000046416 -802.508465173581 -0.000000002231 -802.508465173608 -0.000000000027 -802.508465173614 -0.000000000005 -802.508465174 8 7.986745351918e+02 -4.178306611465e+03 1.426485646626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216672. IVT= 141422 IEndB= 141422 NGot= 2818572288 MDV= 2616415817 LenX= 2616415817 LenY= 2616375376 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.796974 -18.794309 -18.745690 -18.742812 -14.028134 -14.026452 -10.049605 -10.046930 -9.951393 -9.945059 -9.910278 -9.883450 -9.879024 -9.877075 -9.876648 -9.872074 -1.003606 -1.000742 -0.924640 -0.921943 -0.839251 -0.836823 -0.739785 -0.705734 -0.661810 -0.643835 -0.607452 -0.568111 -0.544489 -0.531921 -0.513439 -0.506391 -0.501467 -0.488601 -0.464881 -0.458847 -0.430953 -0.418103 -0.407113 -0.397002 -0.386539 -0.382565 -0.374217 -0.370408 -0.362813 -0.356002 -0.349372 -0.333904 -0.319804 -0.310817 -0.301345 -0.296108 -0.281712 -0.276326 -0.271661 -0.265600 -0.263881 -0.244925 -0.239128 -0.237291 -0.235719 -0.229718 -0.227005 -0.005886 -0.002984 0.033470 0.043236 0.078415 0.080185 0.091828 0.097444 0.104537 0.108363 0.112777 0.119527 0.125353 0.130459 0.134772 0.140056 0.149893 0.158316 0.159853 0.162768 0.172718 0.176972 0.183950 0.186987 0.191533 0.202015 0.204554 0.218121 0.221784 0.224647 0.237470 0.241580 0.247925 0.254258 0.261861 0.267712 0.274927 0.284003 0.288899 0.292646 0.303221 0.312647 0.321008 0.328520 0.340199 0.348891 0.354009 0.360227 0.367982 0.369179 0.381151 0.394519 0.408756 0.412762 0.430903 0.439421 0.448300 0.453724 0.465980 0.477629 0.487527 0.491468 0.500881 0.503029 0.509613 0.516952 0.548249 0.552502 0.559143 0.585405 0.592568 0.609949 0.656990 0.691382 0.724952 0.741459 0.752651 0.780637 0.796518 0.797552 0.806691 0.820050 0.846674 0.866145 0.867972 0.893726 0.897769 0.905858 0.925529 0.936651 0.962205 0.964984 0.980380 0.991593 1.007867 1.022541 1.048696 1.066601 1.089415 1.091271 1.105753 1.120433 1.139032 1.145477 1.155474 1.175724 1.196846 1.212638 1.223964 1.225906 1.239689 1.282674 1.314356 1.374305 1.386766 1.400515 1.533023 1.659407 1.663577 1.738297 1.758363 22.343548 22.348759 22.467930 22.537398 22.594608 22.607814 22.647234 22.669381 22.687665 22.706044 31.436918 31.438563 41.510439 41.519238 41.535609 41.538859 29.116445 29.116473 29.117697 29.117775 22.046169 22.046244 15.960753 15.960699 15.958472 15.958226 15.957543 15.957306 15.958901 15.958399 15.957515 15.957746 2.420459 2.424580 2.764280 2.778758 2.075654 2.080618 1.472804 1.369115 1.415469 1.742471 1.513924 1.700580 1.731772 1.518683 1.460938 1.439743 1.266775 1.395149 1.601123 1.662938 1.249257 1.359365 1.013854 1.492379 2.152869 1.885380 1.522170 1.400996 1.157198 1.582764 1.274560 1.359734 1.385251 1.314159 1.920353 1.445520 1.620948 1.132132 1.266055 1.457379 1.183426 2.206555 2.202664 1.980218 1.940483 2.415866 2.433537 2.413842 2.427169 1.883227 1.813391 1.635603 1.632025 1.305779 1.143221 1.220841 1.282124 1.355939 1.135871 1.486936 1.391026 1.499848 1.727695 1.499097 1.390131 1.208884 1.241812 1.255835 1.232927 1.240214 0.933819 1.349989 1.256048 1.649945 1.201340 1.442747 1.364001 1.404276 1.498003 1.708356 1.766109 1.565882 1.851345 1.730641 1.236124 1.382872 1.485700 1.632811 1.555699 1.531190 1.467572 1.814559 1.559122 1.745998 1.844024 1.527410 1.787039 1.576094 1.957380 2.005879 1.872814 2.339288 2.622857 2.142673 2.361400 2.252957 2.064702 2.540211 2.554360 2.413299 2.635492 2.407360 2.672478 1.878268 2.037689 2.360467 2.370523 2.413107 1.814476 2.041757 2.192250 2.525686 2.489953 2.576731 2.485333 2.729093 2.906774 2.806346 2.556144 2.822340 2.895997 2.875153 2.983404 3.061968 2.871089 3.059857 2.875104 3.017709 3.090533 2.789397 2.889342 2.944564 2.773815 2.754025 3.011980 2.906120 2.583682 2.638320 2.797470 2.761014 2.754097 2.842310 2.705635 2.606494 2.902241 2.715142 2.868565 2.693237 2.908375 3.012421 3.066916 3.368319 2.973915 2.966181 5.115961 5.125184 5.079921 5.080205 57.395313 57.395053 57.412679 57.411718 57.398606 57.409289 57.397382 57.383078 57.379831 57.376997 80.074174 80.074394 105.846348 105.846251 105.847318 105.847134 7.986745351918D+02 PT10446.200S 2017-08-21T12:58:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270489 -0.265232 -0.263865 -0.262559 -0.621657 -0.622193 -0.111750 -0.409660 -0.395198 -0.360011 -0.351160 -0.316586 -0.370935 -0.700602 0.283962 0.271205 0.222430 0.222196 0.211819 0.210220 0.191953 0.195844 0.186228 0.249964 0.232649 0.224560 0.240414 0.199610 0.202900 0.212219 0.211170 0.218568 0.340199 0.328052 0.339260 0.326476 0.00000 -14.02645 -10.04961 -10.04693 -9.95139 -9.94506 -9.91028 -9.88345 -9.87902 -9.87707 -9.87665 -9.87207 -1.00361 -1.00074 -0.92464 -0.92194 -0.83925 -0.83682 -0.73979 -0.70573 -0.66181 -0.64383 -0.60745 -0.56811 -0.54449 -0.53192 -0.51344 -0.50639 -0.50147 -0.48860 -0.46488 -0.45885 -0.43095 -0.41810 -0.40711 -0.39700 -0.38654 -0.38256 -0.37422 -0.37041 -0.36281 -0.35600 -0.34937 -0.33390 -0.31980 -0.31082 -0.30135 -0.29611 -0.28171 -0.27633 -0.27166 -0.26560 -0.26388 -0.24492 -0.23913 -0.23729 -0.23572 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6PY 6PZ 6 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13236 0.85937 0.94554 0.89270 1.12729 1.20034 1.09754 0.33707 0.41114 0.30147 1.13236 0.85938 0.94576 0.89126 1.24046 1.06189 1.12350 0.44500 0.27924 0.32352 1.13252 0.85920 0.97238 0.85179 1.06029 1.13093 1.19396 0.26305 0.41480 0.41081 1.13252 0.85920 0.97361 0.84814 1.10804 1.20556 1.07061 0.41430 0.39613 0.27572 1.15906 0.83139 0.82320 0.70960 1.00183 1.13712 1.01921 0.21369 0.44527 0.27479 1.15907 0.83139 0.82298 0.70890 1.17218 0.97738 1.00787 0.49682 0.21734 0.22361 1.17433 0.81407 0.72696 0.55997 0.85760 0.86206 0.90265 -0.00544 0.00808 0.12766 1.17428 0.81417 0.72123 0.64852 0.86643 0.91066 0.88493 0.06577 0.17877 0.14253 1.17428 0.81420 0.72145 0.63274 0.86443 0.91427 0.88151 0.07044 0.16961 0.14650 1.17432 0.81423 0.72468 0.61514 0.86541 0.89774 0.88607 0.05804 0.16405 0.15559 1.17442 0.81411 0.74289 0.66151 0.99497 0.84301 0.74266 0.22268 0.08714 0.08608 1.17442 0.81409 0.74365 0.65132 0.89101 0.69394 0.99695 0.11208 0.04787 0.20265 1.17431 0.81428 0.72441 0.60803 0.86197 0.90254 0.88503 0.08462 0.15916 0.14355 1.17427 0.81436 0.72503 0.68388 0.90214 0.90035 0.89561 0.20335 0.20516 0.19474 1.17457 0.81442 0.80499 0.12820 0.83213 0.79218 0.82798 0.09994 0.13118 0.08540 1.17457 0.81441 0.80401 0.13289 0.78075 0.84372 0.82757 0.14885 0.07584 0.10525 0.51118 0.28002 0.51353 0.27858 0.51242 0.27771 0.51255 0.25148 0.51361 0.30934 0.51326 0.29285 0.51373 0.30488 0.50807 0.22978 0.51559 0.26740 0.51631 0.27335 0.50559 0.23528 0.51441 0.29495 0.51370 0.28213 0.51097 0.27766 0.51111 0.28141 0.51148 0.27446 0.48793 0.17156 0.48668 0.17381 0.48825 0.17208 0.48755 0.17695 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.304821 -0.302364 -0.289727 -0.283831 -0.615149 -0.617538 -0.027935 -0.407290 -0.389433 -0.355265 -0.369467 -0.327964 -0.357910 -0.698869 0.309007 0.292147 0.208804 0.207886 0.209872 0.235974 0.177053 0.193886 0.181388 0.262149 0.217008 0.210347 0.259125 0.190644 0.204172 0.211367 0.207490 0.214054 0.340509 0.339512 0.339671 0.335499 0.00000 -7.02264094e-01 -3.62769450e-01 -2.29980643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7850 -0.9221 -0.5846 2.0924 -102.9615 -78.6606 -93.4102 4.7105 7.2392 9.5872 -11.2841 13.0168 -1.7328 4.7105 7.2392 9.5872 -102.8439 20.7407 -19.8190 -91.5437 -29.4472 -17.0065 -10.7356 48.9888 37.1207 12.4939 -3980.2741 -2283.8821 -563.2281 131.1130 -10.1261 253.0543 166.1849 4.9215 74.9377 -933.6319 -780.1702 -410.3540 19.3074 -7.6973 22.8773 0 -802.5084652 7.733E-9 4.849E-6 -8.3894192,9.6776838,-1.2882646,3.50216,5.3821365,7.1278757 C01 [X(C10H20N2O4)] -0.7022641 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0.000004751 -0.000001133 -0.000001346 -0.000002409 -0.000002877 0.000002551 -0.000000274 -0.000003562 -0.000000010 -0.000001756 -0.000002343 0.000000950 -0.000001293 -0.000001841 0.000000843 -0.000001949 -0.000002525 0.000001565 0.000002142 0.000000939 0.000001660 0.000003669 -0.000000004 0.000002448 -0.000003331 0.000001445 -0.000000371 -0.000005715 -0.000001094 0.000001333 212.11799999999988 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000117508 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5239.inp" -scrdir="/scratch/" chk=000117508-Freq.chk nprocshared=8 mem=21GB #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 000117508 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000054 0.147235 0.028652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.6379725293 200 464 200 63 63 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 36 36 36 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 0 212.11799999999988 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.369716 0.000000 2.367039 6.119474 0.000000 4.885283 2.368876 6.625858 0.000000 2.268789 6.222655 2.347079 6.012807 0.000000 6.379236 2.268449 7.994772 2.346912 7.914908 0.000000 2.488592 2.471369 3.821076 3.923637 4.523662 4.559837 0.000000 3.083400 3.040215 3.701519 3.864267 4.513698 4.566395 1.549242 0.000000 3.872252 4.376687 3.555706 5.352112 5.053492 5.792674 2.602390 1.545893 0.000000 5.050971 5.318781 4.401432 5.852293 5.756877 6.254804 3.971047 2.572213 1.545733 0.000000 1.488133 3.812765 2.812280 5.028204 3.646188 5.988076 1.541721 2.584300 3.187682 4.629995 0.000000 2.941460 1.484307 4.886365 2.817210 4.901381 3.644335 1.541993 2.562125 3.955316 5.120768 2.516268 0.000000 6.139719 6.698105 5.000317 7.388101 6.706958 7.645029 5.179248 3.956755 2.578745 1.545754 5.623804 6.479389 0.000000 7.401658 7.788043 6.187941 8.174383 7.688656 8.408203 6.515147 5.148864 3.958920 2.576670 7.035698 7.693232 1.544047 0.000000 1.410308 5.526880 1.256898 5.804942 1.376611 7.400102 3.478232 3.563818 3.940104 4.862999 2.465066 4.191302 5.758469 6.916415 0.000000 5.082233 1.410572 6.807527 1.255757 6.579632 1.378579 3.532859 3.640633 5.051498 5.671393 4.850775 2.463864 7.145766 8.022719 6.119677 0.000000 3.412452 2.631623 4.506475 4.571444 5.515721 4.667951 1.112059 2.173892 2.777881 4.200181 2.130519 2.156913 5.227448 6.625445 4.364256 3.897864 0.000000 4.016281 2.599123 4.786980 3.336937 5.415464 3.675363 2.164978 1.107847 2.173265 2.758859 3.513820 2.696992 4.211923 5.222602 4.588595 2.958823 2.544050 0.000000 2.736612 3.526593 3.326110 3.689319 3.702434 4.916592 2.181743 1.108683 2.185788 2.837705 2.816601 2.850986 4.270921 5.303179 3.000024 3.836012 3.089366 1.773312 0.000000 3.480150 5.060789 2.633480 6.008582 4.471622 6.690492 2.891221 2.187033 1.107363 2.170265 2.897357 4.344687 2.796151 4.232817 3.273596 5.816579 3.159126 3.092221 2.518685 0.000000 4.501987 4.420001 4.308873 5.802667 5.955041 5.835606 2.801537 2.182011 1.111191 2.179226 3.489359 4.185314 2.807952 4.248801 4.742745 5.268612 2.515776 2.553114 3.099816 1.784116 0.000000 4.883294 5.612403 4.130299 5.728456 5.179850 6.496626 4.276744 2.800015 2.179287 1.110034 4.798580 5.286475 2.178561 2.801538 4.504459 5.789016 4.756458 3.067054 2.611390 2.520388 3.094502 0.000000 5.663425 5.052569 5.358381 5.515822 6.504245 5.619003 4.227209 2.801904 2.185256 1.110600 5.187343 5.166422 2.181555 2.806373 5.665628 5.244911 4.369009 2.527848 3.176548 3.091182 2.537447 1.776981 0.000000 2.115295 4.649360 2.304115 5.914183 3.839912 6.760189 2.202852 2.826959 2.850902 4.288976 1.103244 3.493772 5.024140 6.489024 2.486623 5.699781 2.506245 3.856941 3.131157 2.258586 3.094847 4.533136 5.011747 0.000000 2.070035 4.041980 3.610657 5.457409 4.243593 6.303020 2.197311 3.542377 4.172364 5.662911 1.104672 2.742197 6.607568 8.057144 3.188704 5.199031 2.471800 4.346053 3.836162 3.892935 4.289025 5.889542 6.170074 1.806020 0.000000 3.194795 2.078287 5.321178 3.544029 5.273952 4.213879 2.196941 3.526231 4.785911 6.074215 2.699420 1.105265 7.353292 8.642030 4.576983 3.146378 2.529464 3.741374 3.837331 5.045738 4.891763 6.282549 6.171289 3.735540 2.458418 0.000000 2.722836 2.117996 4.765773 2.303271 4.303394 3.841455 2.202445 2.792538 4.291858 5.280684 2.881373 1.103908 6.721201 7.826123 3.877550 2.485064 3.092078 2.956215 2.638230 4.613144 4.765883 5.214499 5.357332 3.882869 3.235520 1.806104 0.000000 6.553643 6.726651 5.559022 7.720736 7.408090 7.678344 5.281479 4.245228 2.806988 2.178464 5.798903 6.621892 1.109573 2.182174 6.332876 7.301144 5.092694 4.419894 4.802374 3.124817 2.578363 3.092864 2.534638 5.164979 6.680727 7.422175 7.032768 0.000000 5.887253 7.150355 4.384311 7.868186 6.273628 8.336186 5.315092 4.238423 2.797626 2.175994 5.448204 6.709581 1.108785 2.182430 5.315263 7.695240 5.422676 4.743506 4.443674 2.557384 3.123588 2.529959 3.093147 4.696934 6.416696 7.508387 6.918388 1.775016 0.000000 7.322984 8.033965 6.023072 8.132262 7.297650 8.633618 6.743733 5.307128 4.281204 2.845077 7.181131 7.845745 2.197368 1.106503 6.699766 8.151247 7.026439 5.434904 5.228038 4.451414 4.813007 2.617128 3.172042 6.681549 8.250428 8.829437 7.824406 3.108000 2.545215 0.000000 7.867938 7.650095 6.928749 7.979328 8.294583 7.987343 6.712752 5.306938 4.284288 2.841847 7.449475 7.764468 2.198771 1.106702 7.534126 7.769299 6.770291 5.145887 5.531299 4.800696 4.474943 3.160748 2.618434 7.019214 8.456227 8.750580 7.919378 2.551166 3.109090 1.785812 0.000000 8.217476 8.749828 6.810271 9.247870 8.466833 9.415329 7.374323 6.089527 4.777692 3.540331 7.795887 8.630573 2.204863 1.105771 7.661854 9.055238 7.403552 6.217138 6.289114 4.921798 4.935760 3.819282 3.821797 7.140518 8.782774 9.536278 8.813825 2.528879 2.533561 1.787241 1.787818 0.000000 3.216538 7.136903 2.606282 6.822443 1.015721 8.751739 5.383419 5.196472 5.540472 6.053829 4.503333 5.856829 6.856550 7.712157 2.066394 7.438029 6.351101 6.099494 4.338663 4.874531 6.491711 5.368391 6.868677 4.524024 5.139554 6.273526 5.248335 7.643692 6.327075 7.213801 8.395214 8.427392 0.000000 2.394617 5.995552 3.241283 5.568005 1.017128 7.608663 4.637315 4.768023 5.571186 6.312787 3.880282 4.684650 7.404878 8.376835 2.085115 6.242951 5.680680 5.555660 3.926039 5.134524 6.450283 5.735613 6.939596 4.327456 4.341285 4.981666 3.939481 8.085322 7.074659 7.984875 8.892667 9.218895 1.768088 0.000000 7.114869 3.216079 8.698399 2.605025 8.469334 1.015625 5.441566 5.292444 6.507838 6.791662 6.852434 4.502225 8.189536 8.805167 8.070614 2.067485 5.625459 4.352624 5.515507 7.428669 6.622773 6.942492 6.076821 7.627431 7.211297 5.095796 4.524740 8.281977 8.930912 8.966457 8.306373 9.832835 9.263666 8.116691 0.000000 6.714843 2.393572 8.277340 3.241170 8.433354 1.016922 4.642736 4.770567 5.847294 6.384908 6.104965 3.876406 7.670180 8.491690 7.778207 2.086935 4.505104 3.880136 5.321324 6.774045 5.695573 6.789625 5.722892 6.812682 6.343117 4.330070 4.329163 7.556098 8.387097 8.842096 8.045221 9.440443 9.291157 8.192266 1.768205 0.000000 C10H20N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,15,16,5,6,3,4,1,2/E:(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:9.3,10.3,13.1,14.1/rA:36OOO1O1NNCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s1s7;s2s7;s10;s13;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4235169 0.3031950 0.2028732 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= 9316 NPrTT= 46756 LenC2= 8264 LenP2D= 26443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.67D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -802.050603015006 -801.911545158875 0.139057856131 -802.321757517123 -0.410212358248 -802.351594373449 -0.029836856326 -802.486349214861 -0.134754841412 -802.507315007122 -0.020965792261 -802.508273879760 -0.000958872638 -802.508384488887 -0.000110609127 -802.508387452712 -0.000002963824 -802.508495597621 -0.000108144910 -802.508495348018 0.000000249603 -802.508495856181 -0.000000508162 -802.508495958940 -0.000000102760 -802.508495976435 -0.000000017494 -802.508495977289 -0.000000000854 -802.508495977306 -0.000000000017 -802.508495977358 -0.000000000052 -802.508495977 17 7.986743569293e+02 -4.178306453251e+03 1.426485627815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217008. IVT= 141758 IEndB= 141758 NGot= 2818572288 MDV= 2616415481 LenX= 2616415481 LenY= 2616375040 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085785. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.35D+02 4.47D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 8.21D+01 3.21D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 3.53D-01 8.51D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 1.34D-04 1.35D-03. 55 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 1.18D-08 8.40D-06. 3 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 5.40D-13 7.55D-08. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.66D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.778 5.659 137.687 -0.209 6.441 123.879 210.857 11.593 205.006 -8.643 26.521 226.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575.300S 2017-08-21T13:02:29.000+02:00 -18.79698 -18.79432 -18.74569 -18.74280 -14.02813 -14.02644 -10.04960 -10.04693 -9.95140 -9.94506 -9.91028 -9.88345 -9.87903 -9.87708 -9.87665 -9.87207 -1.00361 -1.00074 -0.92464 -0.92194 -0.83925 -0.83682 -0.73979 -0.70573 -0.66181 -0.64384 -0.60745 -0.56811 -0.54449 -0.53192 -0.51344 -0.50639 -0.50147 -0.48860 -0.46488 -0.45885 -0.43095 -0.41810 -0.40711 -0.39700 -0.38654 -0.38256 -0.37422 -0.37041 -0.36281 -0.35600 -0.34937 -0.33390 -0.31980 -0.31082 -0.30135 -0.29611 -0.28171 -0.27633 -0.27166 -0.26560 -0.26388 -0.24492 -0.23913 -0.23729 -0.23571 -0.22972 -0.22700 -0.00589 -0.00299 0.03347 0.04323 0.07841 0.08019 0.09183 0.09744 0.10454 0.10836 0.11278 0.11953 0.12535 0.13046 0.13478 0.14006 0.14988 0.15832 0.15986 0.16277 0.17272 0.17698 0.18394 0.18698 0.19153 0.20202 0.20456 0.21813 0.22178 0.22462 0.23746 0.24158 0.24792 0.25426 0.26186 0.26770 0.27493 0.28400 0.28889 0.29265 0.30319 0.31264 0.32101 0.32851 0.34019 0.34888 0.35399 0.36024 0.36798 0.36918 0.38115 0.39451 0.40876 0.41277 0.43089 0.43941 0.44829 0.45371 0.46598 0.47763 0.48753 0.49146 0.50088 0.50303 0.50961 0.51695 0.54825 0.55249 0.55914 0.58541 0.59257 0.60995 0.65698 0.69138 0.72492 0.74145 0.75265 0.78064 0.79652 0.79756 0.80669 0.82004 0.84668 0.86614 0.86798 0.89372 0.89777 0.90583 0.92553 0.93665 0.96220 0.96497 0.98038 0.99158 1.00787 1.02254 1.04869 1.06660 1.08942 1.09127 1.10575 1.12042 1.13903 1.14547 1.15547 1.17572 1.19685 1.21264 1.22395 1.22591 1.23969 1.28265 1.31435 1.37432 1.38675 1.40051 1.53303 1.65938 1.66356 1.73830 1.75835 22.34355 22.34876 22.46793 22.53740 22.59460 22.60782 22.64723 22.66938 22.68766 22.70604 31.43692 31.43857 41.51043 41.51923 41.53561 41.53886 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.304824 -0.302336 -0.289735 -0.283814 -0.615147 -0.617392 -0.028330 -0.407045 -0.389493 -0.355275 -0.369455 -0.327851 -0.357896 -0.698858 0.309027 0.291952 0.208899 0.207882 0.209825 0.235993 0.177043 0.193878 0.181403 0.262184 0.217022 0.210352 0.259131 0.190633 0.204173 0.211363 0.207491 0.214049 0.340499 0.339512 0.339656 0.335484 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 O O O O N N C C C C C C C C C C -0.304824 -0.302336 -0.289735 -0.283814 0.064864 0.057748 0.180569 0.010662 0.023543 0.020006 0.109751 0.141632 0.036910 -0.065955 0.309027 0.291952 0.00000 -7.40147567e-01 -2.85733043e-01 -2.19359948e-01 1.42778216e+02 5.65910500e+00 1.37686985e+02 -2.08587713e-01 6.44080305e+00 1.23878858e+02 -6.1241 -0.0008 -0.0008 -0.0004 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