Gaussian 09 GINC-KIMIK2151 CBGUSER 000006131 EM64L-G09RevD.01 14-Apr-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 309.08536099999986 0 1 AuxInfo=1/0/N:20,18,17,15,21,13,14,16,19,12,11,10,3,4,6,7,8,9,5,2,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31701.inp" -scrdir="/scratch/" chk=000006131.chk nprocshared=12 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 000006131 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 31 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 5 7 8 9 15 16 13 28 14 29 17 19 34 35 16 18 19 19 21 21 32 33 14 15 22 16 23 17 24 25 26 27 20 30 21 31 1.6191 1.6172 1.6171 1.5008 1.4444 1.437 1.4274 0.9716 1.4128 0.9724 1.4169 1.2324 0.9808 0.9809 1.4352 1.3864 1.418 1.3844 1.3072 1.3756 1.0147 1.0144 1.5142 1.5226 1.093 1.519 1.0966 1.5228 1.096 1.0965 1.0925 1.095 1.3317 1.0786 1.4861 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 15 13 14 1 1 1 16 16 18 19 21 21 32 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 10 10 14 5 5 5 15 15 26 10 10 20 6 6 10 18 18 21 11 11 12 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 16 28 29 17 34 35 18 19 19 21 32 33 33 14 15 22 15 22 22 13 16 23 16 23 23 13 17 24 17 24 24 10 14 25 14 25 25 15 26 27 26 27 27 20 30 30 10 11 11 21 31 31 12 20 20 103.7301 102.923 114.9741 103.2926 115.3081 114.9806 109.1385 109.0445 107.453 118.4972 118.941 118.9405 118.7023 122.0237 119.274 121.0828 122.0167 120.879 117.1043 110.2872 107.9455 107.741 102.0905 113.8761 114.7076 112.3098 112.6318 108.3811 101.9745 109.7079 111.7594 105.9279 108.1477 106.7578 113.2825 112.4055 109.9424 108.9555 106.5467 108.2398 112.4624 109.0465 111.4547 108.668 109.6171 108.9846 112.1403 109.3289 108.055 122.7664 118.9059 118.3275 120.9322 120.1939 118.8738 116.3525 123.1557 120.4917 120.1598 121.6505 118.1897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 5 8 9 5 7 9 16 16 16 15 15 15 28 28 28 29 29 29 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 19 19 32 32 33 33 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 4 4 4 13 13 13 23 23 23 2 2 2 13 13 13 24 24 24 10 10 30 30 18 18 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 5 5 5 7 7 7 8 8 8 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 17 17 17 34 34 34 35 35 35 13 17 24 10 14 25 14 15 22 13 16 23 15 26 27 2 14 25 2 14 25 20 30 20 30 6 11 6 11 6 10 12 20 11 20 11 20 4 16 23 4 16 23 4 16 23 2 17 24 2 17 24 2 17 24 2 10 25 2 10 25 2 10 25 5 26 27 5 26 27 5 26 27 21 31 21 31 11 12 11 12 53.1813 -54.2103 179.9976 175.2913 -77.5942 48.6853 -173.837 78.4391 -48.049 -12.7673 108.9752 -132.7601 -132.9474 -11.3814 108.5963 -61.8525 48.9072 173.3037 174.512 60.0528 -64.1252 179.9997 -57.1301 60.9414 32.2504 -85.6444 150.1992 -147.8107 94.2945 -29.8619 179.9573 -0.2398 0.0167 179.8196 -0.0359 179.9838 179.9026 -0.0776 -179.9087 0.0717 179.9929 -0.0067 -179.9704 0.0292 -0.0432 179.9564 -43.4225 77.3895 -164.0226 -157.9498 -37.1377 81.4502 77.8358 -161.3522 -42.7643 -84.7213 156.892 31.509 31.5167 -86.87 147.747 155.1734 36.7867 -88.5963 151.3119 -89.3789 33.4342 30.7241 150.0333 -87.1536 -86.3941 32.9151 155.7282 62.4419 -58.894 -178.716 179.535 58.199 -61.623 -53.7705 -175.1065 65.0715 0.0464 179.9288 -179.7577 0.1247 -0.0532 179.9472 -179.939 0.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10821 LenP2D= 34273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.53D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00132 0.00208 0.00346 0.00450 0.00539 0.00885 0.01183 0.01474 0.01565 0.01784 0.01958 0.02003 0.02014 0.02346 0.02569 0.03000 0.03077 0.03346 0.03563 0.04210 0.04505 0.05017 0.05436 0.05654 0.05760 0.05865 0.06068 0.06296 0.06732 0.07201 0.07382 0.07540 0.08920 0.10785 0.11302 0.12552 0.12878 0.13565 0.14070 0.14306 0.15237 0.15897 0.15996 0.16004 0.16037 0.16261 0.16339 0.17553 0.17644 0.17854 0.18919 0.19901 0.20861 0.22106 0.22200 0.22743 0.23815 0.24528 0.24608 0.25207 0.25489 0.27259 0.29432 0.30372 0.30735 0.31996 0.34038 0.34101 0.34128 0.34312 0.34456 0.34540 0.35363 0.35786 0.36172 0.36790 0.37982 0.38932 0.41157 0.41536 0.42993 0.43589 0.45196 0.45254 0.45895 0.46125 0.47876 0.48597 0.49881 0.51224 0.51309 0.52643 0.53846 0.57452 0.62265 0.70476 0.74015 0.88246 RFO step: Lambda=-6.93936240D-08. 1 2 0.00091667 0.00000093 0.00000074 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.22530 3.24287 3.27857 2.98337 2.82081 2.74744 2.74607 1.89100 2.73065 1.91731 2.81254 2.41928 1.86995 1.87345 2.83008 2.60337 2.73889 2.59442 2.56572 2.59567 1.92043 1.92581 2.93403 2.91554 2.09634 2.95253 2.09643 2.89220 2.08156 2.09129 2.08716 2.09239 2.61424 2.06601 2.72991 2.06216 1.73507 1.86568 1.99133 1.71587 2.09789 2.01657 1.91446 1.84089 1.82307 2.09519 2.02421 1.99520 2.13179 2.02788 2.12175 2.09962 2.12875 2.05666 2.09772 1.91409 1.90731 1.92919 1.80259 1.94403 1.96255 1.89362 1.96658 1.95290 1.79534 1.93513 1.91425 1.84375 1.93663 1.85277 1.95093 1.94233 1.93314 1.90025 1.87365 1.91851 1.97344 1.88059 1.91731 1.85762 1.89395 1.91405 1.96635 1.91882 1.91184 2.10044 2.02060 2.16211 2.05755 2.16876 2.05686 2.04210 2.10225 2.13871 2.02854 2.14537 2.10927 0.75921 -1.01652 3.01503 -2.91995 -1.02137 1.17949 -1.71669 2.77686 0.52033 -0.28635 1.83113 -2.35051 -2.22436 -0.08229 2.00256 0.51524 2.47962 -1.63479 2.88343 0.90739 -1.25927 2.95756 -1.20511 0.88267 -0.01179 -2.09263 2.06831 -3.09038 1.11196 -1.01029 -3.08353 0.05017 -0.00829 3.12541 -0.07714 3.06910 3.12706 -0.00989 -3.12139 0.01523 3.14089 -0.00325 3.13693 -0.00217 0.00660 -3.13250 -0.62357 1.46323 -2.77479 -2.65516 -0.56837 1.47680 1.51769 -2.67871 -0.63354 -1.50204 2.67296 0.50130 0.53436 -1.57383 2.53770 2.63207 0.52388 -1.64778 2.44692 -1.74014 0.36130 0.41147 2.50760 -1.67415 -1.64845 0.44768 2.54911 1.01006 -1.06362 3.08182 3.06330 0.98962 -1.14813 -1.04311 -3.11679 1.02865 0.01983 -3.13802 -3.11320 0.01214 -0.01473 3.12420 -3.13970 -0.00077 0.00001 -0.00003 0.00010 0.00005 -0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00006 0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00002 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 0.00001 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 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00010 0.00023 0.00015 -0.00013 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-0.00279 -0.00274 0.00004 0.00003 -0.00014 -0.00062 -0.00058 -0.00044 0.00078 0.00072 0.00069 -0.00016 -0.00020 -0.00023 0.00079 0.00069 0.00081 -0.00173 -0.00164 -0.00170 -0.00057 -0.00055 -0.00066 -0.00033 -0.00031 -0.00042 0.00000 0.00030 -0.00025 0.00005 0.00015 0.00020 0.00039 0.00044 -0.00026 -0.00031 -0.00015 0.00001 -0.00033 -0.00049 0.00025 0.00009 -0.00009 0.00000 -0.00008 0.00005 0.00013 0.00005 -0.00015 -0.00006 -0.00015 0.00029 0.00014 0.00020 0.00029 0.00014 0.00020 0.00048 0.00033 0.00039 -0.00038 -0.00038 -0.00022 -0.00052 -0.00052 -0.00036 -0.00048 -0.00049 -0.00033 -0.00085 -0.00078 -0.00093 -0.00081 -0.00075 -0.00090 -0.00098 -0.00091 -0.00106 -0.00006 0.00003 -0.00038 -0.00029 0.00019 0.00036 0.00009 0.00026 3.22530 3.24274 3.27889 2.98351 2.82063 2.74749 2.74624 1.89097 2.73065 1.91718 2.81286 2.41929 1.86994 1.87348 2.83001 2.60354 2.73857 2.59462 2.56564 2.59569 1.92043 1.92581 2.93394 2.91556 2.09631 2.95260 2.09643 2.89215 2.08156 2.09128 2.08715 2.09235 2.61414 2.06601 2.72999 2.06216 1.73509 1.86558 1.99127 1.71588 2.09804 2.01654 1.91447 1.84090 1.82313 2.09495 2.02430 1.99489 2.13169 2.02790 2.12181 2.09952 2.12872 2.05669 2.09771 1.91414 1.90717 1.92906 1.80260 1.94413 1.96267 1.89372 1.96660 1.95285 1.79537 1.93513 1.91417 1.84371 1.93678 1.85277 1.95093 1.94218 1.93319 1.90028 1.87365 1.91836 1.97338 1.88072 1.91735 1.85767 1.89381 1.91395 1.96647 1.91881 1.91190 2.10037 2.02051 2.16228 2.05765 2.16861 2.05692 2.04212 2.10229 2.13865 2.02861 2.14541 2.10916 0.75964 -1.01608 3.01564 -2.92265 -1.02416 1.17675 -1.71665 2.77689 0.52019 -0.28697 1.83056 -2.35095 -2.22358 -0.08156 2.00325 0.51508 2.47943 -1.63502 2.88421 0.90808 -1.25846 2.95583 -1.20675 0.88097 -0.01236 -2.09319 2.06764 -3.09071 1.11164 -1.01071 -3.08352 0.05047 -0.00854 3.12546 -0.07699 3.06930 3.12745 -0.00944 -3.12165 0.01492 3.14074 -0.00324 3.13660 -0.00266 0.00685 -3.13241 -0.62365 1.46322 -2.77488 -2.65511 -0.56824 1.47685 1.51754 -2.67877 -0.63369 -1.50175 2.67310 0.50150 0.53465 -1.57368 2.53790 2.63255 0.52421 -1.64739 2.44654 -1.74052 0.36108 0.41096 2.50708 -1.67451 -1.64894 0.44719 2.54878 1.00921 -1.06440 3.08088 3.06248 0.98887 -1.14903 -1.04409 -3.11770 1.02759 0.01977 -3.13798 -3.11358 0.01185 -0.01455 3.12456 -3.13961 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.004284 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.055559e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 3 3 4 4 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 5 7 8 9 15 16 13 28 14 29 17 19 34 35 16 18 19 19 21 21 32 33 14 15 22 16 23 17 24 25 26 27 20 30 21 31 1.7068 1.7161 1.7349 1.5787 1.4927 1.4539 1.4532 1.0007 1.445 1.0146 1.4883 1.2802 0.9895 0.9914 1.4976 1.3776 1.4494 1.3729 1.3577 1.3736 1.0162 1.0191 1.5526 1.5428 1.1093 1.5624 1.1094 1.5305 1.1015 1.1067 1.1045 1.1072 1.3834 1.0933 1.4446 1.0912 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 5 5 5 7 7 8 15 13 14 1 1 1 16 16 18 19 21 21 32 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 13 13 17 2 2 2 10 10 14 5 5 5 15 15 26 10 10 20 6 6 10 18 18 21 11 11 12 1 1 1 1 1 1 2 3 4 5 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 9 8 9 9 16 28 29 17 34 35 18 19 19 21 32 33 33 14 15 22 15 22 22 13 16 23 16 23 23 13 17 24 17 24 24 10 14 25 14 25 25 15 26 27 26 27 27 20 30 30 10 11 11 21 31 31 12 20 20 99.412 106.8956 114.0949 98.3123 120.2005 115.5408 109.6902 105.4752 104.4542 120.0453 115.9786 114.3164 122.1424 116.189 121.5672 120.2992 121.9684 117.838 120.1905 109.6694 109.2807 110.5342 103.281 111.3847 112.4461 108.4964 112.6765 111.8931 102.8654 110.8749 109.6785 105.6394 110.9607 106.1558 111.7803 111.2871 110.761 108.8765 107.3521 109.9226 113.0698 107.7498 109.8535 106.4335 108.5153 109.6669 112.6638 109.9405 109.5402 120.3464 115.7721 123.8798 117.889 124.2608 117.8496 117.0039 120.4499 122.5393 116.2266 122.9209 120.8523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 5 8 9 5 7 9 16 16 16 15 15 15 28 28 28 29 29 29 1 1 1 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 19 19 32 32 33 33 3 3 3 15 15 15 22 22 22 3 3 3 14 14 14 22 22 22 4 4 4 13 13 13 23 23 23 2 2 2 13 13 13 24 24 24 10 10 30 30 18 18 31 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 5 5 5 7 7 7 8 8 8 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 17 17 17 34 34 34 35 35 35 13 17 24 10 14 25 14 15 22 13 16 23 15 26 27 2 14 25 2 14 25 20 30 20 30 6 11 6 11 6 10 12 20 11 20 11 20 4 16 23 4 16 23 4 16 23 2 17 24 2 17 24 2 17 24 2 10 25 2 10 25 2 10 25 5 26 27 5 26 27 5 26 27 21 31 21 31 11 12 11 43.4995 -58.2422 172.7484 -167.3007 -58.5204 67.5796 -98.359 159.1022 29.8125 -16.4065 104.9163 -134.6746 -127.4464 -4.7146 114.7383 29.5212 142.0718 -93.6664 165.2081 51.9898 -72.1509 169.4558 -69.048 50.5735 -0.6754 -119.8991 118.5052 -177.0659 63.7104 -57.8852 -176.6731 2.8747 -0.4749 179.0729 -4.4197 175.8465 179.1673 -0.5665 -178.8425 0.8729 179.9598 -0.1861 179.7327 -0.1246 0.3781 -179.4792 -35.7277 83.8366 -158.9839 -152.1296 -32.5652 84.6143 86.957 -153.4786 -36.2991 -86.0606 153.1491 28.7222 30.6166 -90.1737 145.3994 150.8065 30.0162 -94.4107 140.1979 -99.7027 20.7008 23.5756 143.6749 -95.9216 -94.4494 25.65 146.0535 57.872 -60.9409 176.5751 175.5139 56.7011 -65.783 -59.7658 -178.5787 58.9373 1.1362 -179.7951 -178.3733 0.6954 -0.8441 179.0034 -179.8917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.08536099999986 AuxInfo=1/0/N:20,18,17,15,21,13,14,16,19,12,11,10,3,4,6,7,8,9,5,2,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.315190 0.000000 6.249746 2.998374 0.000000 6.981613 3.586029 2.727313 0.000000 1.619063 2.804901 4.746471 5.697714 0.000000 7.877450 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6.339731 5.066275 6.068244 4.230946 6.131392 2.411528 2.368363 1.444605 0.000000 5.329084 3.361828 2.114992 2.937585 4.079699 5.056448 5.216496 5.381006 6.746296 4.493073 6.465007 8.264580 1.109335 2.212986 2.217642 3.393496 2.640115 5.219007 5.252717 6.443087 6.960398 0.000000 5.591845 2.976046 3.396201 2.124673 4.344576 3.001230 5.053394 6.282181 6.829866 2.599887 4.134671 5.973234 2.206553 1.109382 2.887532 2.199823 3.149031 3.504384 3.035709 4.493459 4.719676 2.439153 0.000000 4.235038 2.087231 2.516833 4.383601 2.665131 5.834891 4.997043 4.555953 5.224985 4.400860 6.807650 8.302947 2.197185 3.343254 1.101513 3.204617 2.179654 4.674882 5.652379 6.035779 6.964848 2.804609 3.938436 0.000000 6.547998 2.105941 3.115447 2.547828 4.913428 2.663409 6.696981 7.497638 7.341925 2.116147 4.004444 5.965597 2.985990 2.200062 3.119097 1.106662 4.312841 3.199900 2.732904 4.356180 4.635472 4.029950 3.053380 3.662125 0.000000 3.070600 2.793219 4.204894 4.393254 2.116372 5.158604 2.648809 3.796443 4.429701 3.564101 5.479934 6.620095 2.807410 2.997322 2.205665 3.265907 1.104479 3.534682 4.663913 4.561746 5.434796 2.806031 2.560696 3.115232 4.335245 0.000000 2.947428 3.447729 3.937688 5.074509 2.133158 6.484663 3.146052 2.848176 4.437239 5.013306 7.140918 8.375641 2.840046 3.832211 2.173537 4.270908 1.107245 5.064084 6.177266 6.208757 7.154272 2.542872 3.732179 2.514224 5.163470 1.806634 0.000000 7.188116 3.573685 1.000674 1.992162 5.613448 4.380757 7.330919 7.473436 8.360628 4.528871 6.363407 8.495611 1.972056 2.375650 3.199624 3.136123 4.476005 5.629303 4.992701 6.885482 7.158386 2.566408 3.356028 3.439109 2.983570 4.739736 4.723623 0.000000 7.717950 3.918952 3.529831 1.014598 6.247666 1.728497 7.379452 8.455780 8.808460 3.084675 3.974905 6.262909 3.275715 1.961969 4.284292 2.567476 5.174277 4.447300 2.722882 5.314481 5.067827 3.841291 2.421792 5.070194 2.475387 4.838899 5.781016 2.867328 0.000000 4.160167 2.239239 5.248478 5.035427 3.025167 4.437887 4.267846 5.654801 4.563340 2.098311 3.902396 4.624062 4.297557 3.800328 3.319936 2.665482 3.332637 1.093286 3.427343 2.189815 3.439775 5.010844 3.771800 3.995306 3.411682 3.120865 4.434105 5.611321 4.986310 0.000000 5.665948 4.713143 7.582765 6.733910 5.125904 5.204215 5.322982 7.332678 5.689151 3.386008 3.451380 2.748223 6.559675 5.697262 5.782434 4.667345 5.531749 2.152838 3.926765 1.091247 2.230146 7.163712 5.364594 6.529853 5.270266 4.985990 6.570784 7.778041 6.371396 2.546118 0.000000 8.041078 6.742184 9.268998 7.780610 7.528248 5.590988 7.388657 9.652458 8.122058 4.743078 3.261128 1.016250 8.287360 7.089185 7.849699 6.232760 7.684371 4.042699 4.450230 2.679264 2.097037 8.850342 6.642913 8.707474 6.653028 6.952432 8.691017 9.228991 7.141513 4.839966 2.552290 0.000000 8.978505 6.965942 9.058106 7.171605 8.240294 4.714734 8.239592 10.482175 9.298912 4.657289 2.469876 1.019095 8.183696 6.790503 8.063748 6.109787 8.098942 4.467757 3.841324 3.360781 2.057324 8.742195 6.369123 8.985593 6.379922 7.314868 9.080931 8.829621 6.380001 5.477970 3.759261 1.764349 0.000000 2.326299 5.880836 7.556410 7.856510 3.528016 8.240929 0.989534 2.811594 3.223700 6.431877 7.801768 8.006918 6.225679 6.490674 5.374412 6.585645 3.867870 5.756772 7.466030 6.182623 7.241631 5.963832 5.851431 5.894435 7.659868 3.525558 3.867007 8.195224 8.222036 5.192185 5.992587 7.924962 8.827879 0.000000 2.325809 5.971283 7.048213 8.517580 3.298110 9.608416 3.504840 0.991389 2.930222 7.681980 9.739265 10.365819 6.214481 7.200171 5.084027 7.194900 3.997620 7.178583 9.019801 8.070121 9.334691 6.025094 7.082314 4.869313 8.034352 4.635616 3.537242 7.968893 9.158551 6.235608 7.964156 10.360932 11.248030 3.660267 0.000000 0.3495142 0.1791536 0.1276218 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= 237 238 238 238 238 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10701 LenP2D= 33644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.87D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1456.50392317930 -1456.14502994494 0.358893234352 -1456.87752307841 -0.732493133468 -1456.93114330469 -0.053620226282 -1457.14929341894 -0.218150114242 -1457.17495761046 -0.025664191527 -1457.17776659277 -0.002808982308 -1457.17820430600 -0.000437713226 -1457.17825405488 -0.000049748888 -1457.17825881304 -0.000004758159 -1457.17828414994 -0.000025336900 -1457.17828429364 -0.000000143697 -1457.17828439331 -0.000000099667 -1457.17828454408 -0.000000150777 -1457.17828456514 -0.000000021060 -1457.17828456590 -0.000000000755 -1457.17828456599 -0.000000000094 -1457.17828456596 0.000000000035 -1457.17828457 18 1.453444939490e+03 -7.462127187105e+03 2.534841658705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256855. IVT= 204596 IEndB= 204596 NGot= 2818572288 MDV= 2356849922 LenX= 2356849922 LenY= 2356788965 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82399595e+00 -2.74807683e+00 2.52718647e+00 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 15 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003090034 0.001330550 -0.016622511 -0.002619171 -0.009978103 -0.023590152 0.009668716 0.028673656 0.007160880 -0.001352883 0.023426192 0.006106615 -0.012085218 0.008442268 -0.025721723 -0.017347549 0.050943674 -0.006960120 -0.040697585 -0.022747632 0.041676172 0.037222960 0.033614042 0.033772627 0.030690563 -0.051447002 -0.057287725 0.006311257 -0.032418147 0.002594379 -0.015599482 0.008758462 -0.002670354 -0.000451464 -0.003764462 0.001240735 0.005884693 0.005033969 -0.001230417 0.000405493 -0.000367025 0.012620857 0.024724025 -0.015052374 0.008135892 -0.008326969 0.003753535 -0.009964765 -0.006248401 0.030397701 0.016605022 0.020583253 0.022164347 -0.000271512 -0.006930029 -0.022861912 0.000695295 -0.044751499 -0.034223426 0.006524486 0.033287943 -0.028254284 0.006400428 0.002468442 0.003762748 0.002111163 0.004916144 -0.013224347 0.002663282 0.004701393 0.004206222 0.000045982 -0.011261361 0.003749862 0.001826552 -0.007237707 -0.002216986 0.006946669 0.005669204 0.005483356 0.005313040 -0.009770786 0.000051984 -0.015001841 -0.019465813 -0.003596867 0.000689097 0.007489831 0.006354346 -0.004084917 0.005878367 -0.003864434 0.000571418 0.003650449 0.000072289 -0.000190696 -0.004377718 0.004993088 -0.001419692 -0.003589385 -0.003996631 0.001314586 0.005470254 0.002801341 0.000001251 0.057287725 0.017732950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1457.25765207397 -1457.25769330172 -0.000041227749 -1457.25769209243 0.000001209296 -1457.25763556145 0.000056530979 -1457.25763473416 0.000000827288 -1457.25763610466 -0.000001370500 -1457.25763618524 -0.000000080578 -1457.25763620187 -0.000000016631 -1457.25763620298 -0.000000001114 -1457.25763620317 -0.000000000188 -1457.25763620324 -0.000000000073 -1457.25763620324 -0.000000000001 -1457.25763620 12 1.451393332409e+03 -7.357636215039e+03 2.484412292725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469256855. IVT= 204596 IEndB= 204596 NGot= 2818572288 MDV= 2356849922 LenX= 2356849922 LenY= 2356788965 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -76.551447 -18.824603 -18.824462 -18.822866 -18.793704 -18.776438 -18.761260 -18.758665 -18.743947 -14.074642 -14.040357 -13.999826 -10.034080 -10.012482 -10.009131 -9.983910 -9.978669 -9.975583 -9.974283 -9.973438 -9.930029 -6.519981 -4.736455 -4.736321 -4.735677 -1.019039 -0.991929 -0.969283 -0.964114 -0.961378 -0.946803 -0.920239 -0.910727 -0.905293 -0.882590 -0.820781 -0.741348 -0.734330 -0.698411 -0.655920 -0.621928 -0.613848 -0.601498 -0.567583 -0.551471 -0.528968 -0.527522 -0.506099 -0.503694 -0.494967 -0.484682 -0.466203 -0.462809 -0.452896 -0.437088 -0.429641 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105.843734 105.842859 105.844127 431.339035 1.451393332409D+03 PT15951.400S 2017-04-14T13:53:13.000+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 P O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.412072 -0.219148 -0.398528 -0.374484 -0.497178 -0.236288 -0.703649 -0.692313 -0.580564 -0.183306 -0.000937 -0.621642 -0.155406 -0.183256 -0.158020 -0.203139 -0.316679 -0.010408 -0.000814 -0.399109 0.149113 0.274535 0.241109 0.298356 0.312728 0.236261 0.260430 0.368385 0.369784 0.292419 0.236431 0.318355 0.336260 0.415011 0.413621 0.00000 -18.77644 -18.76126 -18.75866 -18.74395 -14.07464 -14.04036 -13.99983 -10.03408 -10.01248 -10.00913 -9.98391 -9.97867 -9.97558 -9.97428 -9.97344 -9.93003 -6.51998 -4.73646 -4.73632 -4.73568 -1.01904 -0.99193 -0.96928 -0.96411 -0.96138 -0.94680 -0.92024 -0.91073 -0.90529 -0.88259 -0.82078 -0.74135 -0.73433 -0.69841 -0.65592 -0.62193 -0.61385 -0.60150 -0.56758 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74226 1.22731 0.95380 1.02791 1.04939 0.20355 1.82832 1.83086 1.82934 0.16597 0.16484 0.16549 0.53656 0.57254 0.55207 0.29139 0.24105 0.23244 1.13239 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0.91102 0.06383 0.12137 0.17948 1.17447 0.81393 0.74845 0.56098 0.82411 0.84990 0.87087 0.05123 0.04754 0.12177 1.17451 0.81398 0.75406 0.55813 0.77555 0.82141 0.91794 0.05223 0.07900 0.12106 1.17443 0.81413 0.74819 0.63357 0.92021 0.80265 0.86015 0.15465 0.07478 0.10632 1.17444 0.81415 0.77417 0.45404 0.95562 0.85542 0.76662 0.12010 -0.02980 0.18260 1.17447 0.81432 0.79106 0.21726 0.81227 0.89421 0.79554 0.22126 -0.00852 0.17874 1.17422 0.81427 0.74073 0.51442 0.87854 0.93508 0.85462 0.03795 0.14792 0.24996 1.17448 0.81421 0.78357 0.27115 0.89566 0.86319 0.77140 0.11003 -0.05080 0.17557 0.51514 0.25863 0.51397 0.24395 0.51044 0.20438 0.50918 0.20452 0.51217 0.23842 0.51027 0.24318 0.46487 0.15711 0.44450 0.15945 0.50204 0.18229 0.50996 0.25039 0.49243 0.18423 0.48444 0.17199 0.46585 0.12667 0.46704 0.13266 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 P O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.384911 -0.277777 -0.445057 -0.466879 -0.512915 -0.330888 -0.687560 -0.674221 -0.577277 -0.209023 -0.043170 -0.619630 -0.140014 -0.205989 -0.063255 -0.067873 -0.289078 -0.067357 0.109392 -0.347709 0.191530 0.226227 0.242085 0.285183 0.286306 0.249417 0.246552 0.378026 0.396052 0.315667 0.239646 0.323335 0.343571 0.407470 0.400301 0.00000 1.12406452e+00 -2.07907982e+00 1.07402182e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8571 -5.2845 2.7299 6.5986 -120.9286 -124.5968 -131.8906 23.0999 14.2931 -7.8794 4.8767 1.2086 -6.0853 23.0999 14.2931 -7.8794 49.5059 -73.2731 -23.4703 -142.2583 -44.9472 7.7017 -26.8504 8.6049 16.1903 -20.1443 -5522.2214 -3056.4733 -467.7090 525.0394 -23.0719 490.8893 -68.2025 -10.4255 -29.7118 -1422.7021 -1151.7544 -624.0858 -227.9390 108.1222 -6.4955 0 -1457.2576362 3.791E-9 3.035E-5 3.6257418,0.8985379,-4.5242796,17.1742201,10.6265525,-5.8581723 C01 [X(C9H14N3O8P1)] 1.1240645 -2.0790798 1.0740218 @ -0.000096339 -0.000043171 0.000043782 0.000043142 0.000011621 0.000000726 -0.000003268 0.000027795 -0.000012638 -0.000028118 -0.000013238 -0.000007572 -0.000001805 -0.000058512 -0.000059175 -0.000003938 -0.000023466 -0.000004758 0.000023788 0.000019891 -0.000018991 0.000073860 0.000054793 0.000063428 0.000016252 -0.000030034 -0.000040158 -0.000072346 0.000046130 0.000043196 -0.000025468 -0.000059932 0.000011000 0.000001181 -0.000004846 0.000010130 -0.000006039 -0.000041400 0.000033691 0.000020289 0.000013362 -0.000013727 -0.000017467 -0.000035293 -0.000021977 -0.000025476 -0.000001000 0.000016420 -0.000019348 0.000061790 0.000052250 0.000007659 -0.000072920 -0.000027527 0.000095498 0.000065423 -0.000037701 0.000025884 0.000026264 -0.000001921 -0.000030920 0.000045207 0.000003618 0.000000133 0.000010395 -0.000008427 -0.000002261 -0.000004192 -0.000001712 0.000001131 0.000005496 0.000004945 0.000009411 -0.000000253 -0.000007479 0.000001917 -0.000000995 -0.000000538 0.000003594 -0.000009015 -0.000011629 0.000014568 -0.000006007 -0.000010782 0.000024573 0.000019866 0.000011539 0.000000744 0.000011026 0.000009805 -0.000007040 -0.000001587 -0.000000276 -0.000004833 0.000004509 -0.000002922 -0.000003819 0.000003830 -0.000002021 -0.000010755 -0.000010566 0.000000090 -0.000004381 -0.000010972 -0.000012689 309.08536099999986 AuxInfo=1/0/N:20,18,17,15,21,13,14,16,19,12,11,10,3,4,6,7,8,9,5,2,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000006131 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H14N3O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08536099999986 0 1 AuxInfo=1/0/N:20,18,17,15,21,13,14,16,19,12,11,10,3,4,6,7,8,9,5,2,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3931.inp" -scrdir="/scratch/" chk=000006131-Freq.chk nprocshared=12 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 000006131 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 31 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000236 0.000076 0.081992 0.029154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.5728735665 246 572 246 84 84 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 35 35 35 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 0 309.08536099999986 AuxInfo=1/0/N:20,18,17,15,21,13,14,16,19,12,11,10,3,4,6,7,8,9,5,2,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503510 0.000000 6.397904 3.091559 0.000000 7.275490 3.614521 2.637540 0.000000 1.706755 2.835883 4.834852 5.789861 0.000000 7.837512 4.152698 4.881012 2.645507 6.463217 0.000000 1.716053 4.895483 6.690094 7.017432 2.610706 7.404245 0.000000 1.734944 5.470501 6.606363 7.842319 2.764817 8.875365 2.610689 0.000000 1.578732 5.310146 7.562653 8.457401 2.757802 8.725415 2.857066 2.804334 0.000000 5.757488 2.401151 4.539836 3.408766 4.419879 2.339975 5.528054 6.999944 6.480128 0.000000 7.628368 4.815859 6.624907 4.739862 6.559414 2.345812 7.047480 8.981118 8.220414 2.417566 0.000000 8.076993 6.295261 8.618708 6.960623 7.390230 4.664782 7.405214 9.626347 8.327052 4.110319 2.319137 0.000000 5.300950 2.418723 1.453158 2.433549 3.813004 4.400359 5.368268 5.624638 6.567220 3.711470 5.836109 7.688195 0.000000 5.847391 2.431025 2.457874 1.445001 4.379936 2.887337 5.620323 6.504980 7.022557 2.552994 4.399821 6.392778 1.552620 0.000000 4.038244 1.492709 2.443891 3.655965 2.417924 4.963755 4.446037 4.567994 5.161135 3.516445 5.880232 7.407529 1.542836 2.427255 0.000000 5.610144 1.453885 3.074952 2.503990 4.035061 2.719117 5.633473 6.585490 6.496035 1.497617 3.755699 5.602546 2.435579 1.562414 2.409234 0.000000 2.769809 2.491000 3.753770 4.599992 1.488332 5.665752 2.971295 3.301996 4.124152 3.995935 6.168400 7.369919 2.544610 3.225583 1.530487 3.365248 0.000000 5.060231 2.709064 5.454594 4.696460 3.957359 3.603300 4.877814 6.524350 5.534018 1.377644 2.812219 3.678139 4.503487 3.630448 3.863694 2.517159 3.975349 0.000000 7.072235 3.735972 5.271184 3.428296 5.803809 1.280229 6.630967 8.285512 7.820836 1.449356 1.372910 3.592519 4.560974 3.108294 4.739888 2.501878 5.237246 2.467604 0.000000 5.818535 4.090572 6.783891 5.731990 5.011576 4.113006 5.429934 7.392028 6.094460 2.395293 2.462156 2.451275 5.800752 4.791577 5.212991 3.783129 5.148498 1.383394 2.835622 0.000000 7.102961 4.948816 7.254115 5.701174 6.238426 3.562957 6.534013 8.601414 7.488344 2.737214 1.357719 1.373569 6.339732 5.066275 6.068244 4.230947 6.131393 2.411529 2.368363 1.444606 0.000000 5.329083 3.361828 2.114992 2.937586 4.079697 5.056448 5.216495 5.381005 6.746295 4.493073 6.465006 8.264580 1.109335 2.212986 2.217641 3.393495 2.640114 5.219006 5.252717 6.443087 6.960398 0.000000 5.591845 2.976047 3.396201 2.124673 4.344576 3.001230 5.053394 6.282181 6.829866 2.599888 4.134672 5.973235 2.206552 1.109381 2.887532 2.199823 3.149031 3.504385 3.035710 4.493459 4.719677 2.439152 0.000000 4.235038 2.087231 2.516833 4.383601 2.665131 5.834891 4.997043 4.555953 5.224985 4.400861 6.807650 8.302948 2.197185 3.343253 1.101513 3.204616 2.179655 4.674881 5.652380 6.035779 6.964849 2.804608 3.938436 0.000000 6.547997 2.105941 3.115447 2.547828 4.913427 2.663409 6.696980 7.497637 7.341924 2.116147 4.004443 5.965597 2.985989 2.200062 3.119096 1.106662 4.312840 3.199900 2.732904 4.356179 4.635473 4.029949 3.053380 3.662125 0.000000 3.070600 2.793219 4.204894 4.393255 2.116372 5.158604 2.648808 3.796443 4.429702 3.564102 5.479934 6.620096 2.807410 2.997322 2.205665 3.265906 1.104479 3.534682 4.663914 4.561746 5.434796 2.806031 2.560696 3.115232 4.335244 0.000000 2.947429 3.447729 3.937688 5.074509 2.133158 6.484663 3.146052 2.848176 4.437240 5.013307 7.140918 8.375641 2.840046 3.832210 2.173537 4.270907 1.107244 5.064084 6.177266 6.208757 7.154272 2.542871 3.732179 2.514224 5.163469 1.806634 0.000000 7.188116 3.573685 1.000673 1.992163 5.613448 4.380757 7.330919 7.473436 8.360628 4.528871 6.363407 8.495612 1.972056 2.375650 3.199624 3.136123 4.476006 5.629303 4.992702 6.885481 7.158387 2.566408 3.356028 3.439108 2.983571 4.739736 4.723622 0.000000 7.717949 3.918953 3.529831 1.014598 6.247666 1.728497 7.379452 8.455780 8.808460 3.084675 3.974905 6.262910 3.275715 1.961970 4.284292 2.567476 5.174277 4.447300 2.722882 5.314481 5.067828 3.841292 2.421792 5.070194 2.475387 4.838899 5.781015 2.867328 0.000000 4.160167 2.239240 5.248479 5.035428 3.025167 4.437888 4.267846 5.654802 4.563340 2.098311 3.902396 4.624062 4.297557 3.800328 3.319936 2.665482 3.332637 1.093285 3.427343 2.189815 3.439775 5.010844 3.771801 3.995306 3.411681 3.120866 4.434106 5.611321 4.986310 0.000000 5.665948 4.713144 7.582766 6.733911 5.125904 5.204216 5.322983 7.332679 5.689151 3.386008 3.451380 2.748223 6.559676 5.697262 5.782434 4.667346 5.531749 2.152839 3.926765 1.091248 2.230146 7.163712 5.364595 6.529854 5.270266 4.985991 6.570785 7.778042 6.371397 2.546118 0.000000 8.041078 6.742184 9.268999 7.780610 7.528249 5.590989 7.388657 9.652459 8.122058 4.743078 3.261129 1.016250 8.287360 7.089186 7.849700 6.232761 7.684372 4.042699 4.450231 2.679265 2.097037 8.850342 6.642914 8.707475 6.653028 6.952433 8.691018 9.228992 7.141513 4.839966 2.552290 0.000000 8.978504 6.965943 9.058106 7.171604 8.240293 4.714734 8.239592 10.482175 9.298912 4.657288 2.469876 1.019094 8.183695 6.790502 8.063747 6.109787 8.098942 4.467757 3.841323 3.360781 2.057323 8.742195 6.369123 8.985592 6.379922 7.314867 9.080931 8.829621 6.380000 5.477969 3.759261 1.764350 0.000000 2.326298 5.880835 7.556410 7.856510 3.528016 8.240929 0.989533 2.811594 3.223701 6.431877 7.801768 8.006918 6.225678 6.490674 5.374412 6.585644 3.867869 5.756771 7.466030 6.182623 7.241631 5.963831 5.851430 5.894435 7.659867 3.525557 3.867007 8.195224 8.222035 5.192185 5.992587 7.924962 8.827878 0.000000 2.325809 5.971283 7.048214 8.517581 3.298110 9.608417 3.504841 0.991389 2.930222 7.681981 9.739265 10.365820 6.214481 7.200170 5.084027 7.194899 3.997620 7.178582 9.019802 8.070121 9.334692 6.025094 7.082314 4.869314 8.034352 4.635616 3.537243 7.968893 9.158552 6.235609 7.964157 10.360933 11.248030 3.660266 0.000000 C9H14N3O8P 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 0 309.08536099999986 AuxInfo=1/0/N:20,18,17,15,21,13,14,16,19,12,11,10,3,4,6,7,8,9,5,2,1/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,21.4/rA:35P4OOOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s3;s4s13;s2s13;s2s10s14;s5s15;s10;s6s10s11;s18;s11s12s20;s13;s14;s15;s16;s17;s17;s3;s4;s18;s20;s12;s12;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3495142 0.1791536 0.1276218 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= 12561 NPrTT= 64028 LenC2= 10701 LenP2D= 33644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.87D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1456.60427559870 -1456.13739433105 0.466881267647 -1456.82966205222 -0.692267721162 -1457.09212029509 -0.262458242876 -1457.23170515264 -0.139584857551 -1457.24906304517 -0.017357892525 -1457.25692175517 -0.007858709999 -1457.25745430460 -0.000532549432 -1457.25759826121 -0.000143956613 -1457.25760913682 -0.000010875613 -1457.25758500435 0.000024132477 -1457.25758403396 0.000000970388 -1457.25758552265 -0.000001488688 -1457.25758561827 -0.000000095626 -1457.25758569860 -0.000000080330 -1457.25758570644 -0.000000007839 -1457.25758570667 -0.000000000226 -1457.25758570673 -0.000000000059 -1457.25758570671 0.000000000020 -1457.25758571 19 1.451393596831e+03 -7.357636380626e+03 2.484412324522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469257259. IVT= 205000 IEndB= 205000 NGot= 2818572288 MDV= 2356849518 LenX= 2356849518 LenY= 2356788561 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062756. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.14D+02 7.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.51D+02 1.54D+00. 105 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.18D-01 7.65D-02. 105 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.37D-04 1.90D-03. 91 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 8.78D-08 2.18D-05. 16 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 7.11D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.59D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.646 7.870 211.888 -14.319 3.050 110.270 302.172 -2.287 410.136 -42.494 19.024 209.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2610.600S 2017-04-14T13:57:07.000+02:00 -76.55145 -18.82460 -18.82445 -18.82287 -18.79369 -18.77644 -18.76126 -18.75864 -18.74395 -14.07465 -14.04036 -13.99983 -10.03408 -10.01248 -10.00913 -9.98392 -9.97866 -9.97558 -9.97429 -9.97343 -9.93002 -6.51998 -4.73646 -4.73632 -4.73568 -1.01904 -0.99193 -0.96928 -0.96411 -0.96138 -0.94680 -0.92023 -0.91073 -0.90529 -0.88259 -0.82078 -0.74134 -0.73433 -0.69842 -0.65592 -0.62193 -0.61385 -0.60150 -0.56758 -0.55147 -0.52897 -0.52752 -0.50610 -0.50369 -0.49497 -0.48468 -0.46620 -0.46281 -0.45290 -0.43709 -0.42964 -0.42057 -0.41406 -0.40773 -0.39750 -0.39568 -0.38216 -0.37498 -0.36770 -0.36320 -0.34970 -0.34270 -0.33820 -0.32390 -0.32074 -0.31530 -0.30882 -0.29761 -0.28583 -0.28401 -0.27343 -0.26679 -0.24691 -0.23373 -0.23148 -0.22917 -0.22493 -0.22251 -0.21444 -0.08843 -0.07923 -0.04474 -0.01726 -0.00757 0.01865 0.03343 0.03900 0.04623 0.05351 0.05758 0.06049 0.06545 0.08447 0.08640 0.09292 0.09551 0.10310 0.11578 0.12303 0.12830 0.13071 0.13597 0.13946 0.14567 0.16860 0.17713 0.18969 0.19271 0.20326 0.20810 0.21518 0.22173 0.22925 0.23845 0.24714 0.25015 0.26890 0.28251 0.28436 0.30081 0.30433 0.32113 0.33314 0.33627 0.34007 0.34480 0.35037 0.35664 0.36574 0.36866 0.38194 0.38810 0.39145 0.39900 0.40198 0.40739 0.40923 0.42590 0.42787 0.43976 0.44943 0.46647 0.47794 0.49201 0.49443 0.50055 0.50707 0.52156 0.53280 0.55641 0.56095 0.57593 0.59788 0.60060 0.60658 0.62358 0.63798 0.64861 0.66183 0.66781 0.68306 0.70345 0.70718 0.72082 0.73715 0.74653 0.76140 0.78589 0.78753 0.79193 0.80381 0.80889 0.81651 0.82401 0.82952 0.84293 0.85124 0.86770 0.88838 0.91047 0.91916 0.92796 0.93997 0.94653 0.96704 0.97330 0.98321 0.99412 1.01430 1.01919 1.03563 1.04706 1.06239 1.09047 1.10951 1.13049 1.13589 1.15169 1.16169 1.17174 1.21978 1.23337 1.28906 1.31562 1.32645 1.33469 1.39799 1.45130 1.46198 1.51568 1.54118 1.67692 1.71924 1.73844 1.79598 1.80299 4.55450 4.57793 4.66986 6.11904 22.30322 22.41055 22.43604 22.48857 22.50150 22.54881 22.59542 22.62049 22.67405 31.44812 31.46756 31.54014 41.34696 41.39584 41.45024 41.51842 41.52790 41.54418 41.55449 41.56835 166.46131 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 P O O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.384875 -0.277892 -0.445088 -0.466863 -0.512868 -0.330952 -0.687562 -0.674241 -0.577224 -0.209096 -0.043100 -0.619632 -0.139999 -0.206176 -0.062962 -0.067516 -0.289279 -0.067318 0.109483 -0.347651 0.191358 0.226211 0.242063 0.285120 0.286254 0.249411 0.246591 0.378014 0.396057 0.315646 0.239659 0.323337 0.343576 0.407475 0.400290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O O N N N C C C C C C C C C 1.384875 -0.277892 -0.067074 -0.070806 -0.512868 -0.330952 -0.280087 -0.273951 -0.577224 -0.209096 -0.043100 0.047280 0.086212 0.035888 0.222159 0.218738 0.206723 0.248328 0.109483 -0.107992 0.191358 0.00000 1.35218715e+00 -1.96686797e+00 1.02151356e+00 1.87646009e+02 7.87011302e+00 2.11887532e+02 -1.43186612e+01 3.04966738e+00 1.10269730e+02 -9.9920 -8.2886 -5.0622 -0.0013 -0.0012 -0.0010 7.0453 10.7354 31.3738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4147 10.4703 31.3344 41.4660 61.7955 76.6546 97.3128 115.6102 156.2709 163.2368 180.1635 196.6246 204.5301 223.4435 241.1612 275.8966 283.6085 298.9217 315.3635 319.4184 347.1514 356.9320 371.7872 378.0422 386.1033 405.8565 436.8407 452.9529 502.8567 524.4625 546.6504 557.6513 573.7200 575.8155 605.8756 634.9992 663.2083 696.3937 718.2492 723.8640 741.6830 744.8817 750.7439 789.3402 805.7920 809.6393 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