Gaussian 09 GINC-KIMIK2035 CBGUSER 000016108 EM64L-G09RevD.01 21-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 230.11009999999987 0 1 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18378.inp" -scrdir="/scratch/" chk=000016108.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016108 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 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 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 9 31 10 34 13 15 35 17 36 17 13 14 29 9 10 11 12 13 18 19 20 21 22 23 24 25 26 15 27 28 16 30 17 32 33 1.4251 0.9715 1.4235 0.9719 1.2297 1.4273 0.9717 1.3563 0.9809 1.2241 1.3856 1.4449 1.0155 1.5576 1.5485 1.5415 1.5475 1.5272 1.0964 1.0941 1.0946 1.0957 1.0957 1.0932 1.0958 1.0955 1.096 1.5297 1.0949 1.0959 1.5279 1.096 1.51 1.0943 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 15 17 13 13 14 9 9 9 10 10 11 1 1 1 8 8 13 2 2 2 8 8 19 8 8 8 21 21 22 8 8 8 24 24 25 3 3 7 7 7 7 15 15 27 4 4 4 14 14 16 15 15 15 17 17 32 5 5 6 1 2 4 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 31 34 35 36 14 29 29 10 11 12 11 12 12 8 13 18 13 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 9 9 15 27 28 27 28 28 14 16 30 16 30 30 17 32 33 32 33 33 6 16 16 108.7215 107.7527 108.0553 111.9168 123.0035 119.4191 117.5765 111.1575 111.0268 108.5555 109.7441 108.7863 107.4639 109.8006 106.4452 106.6733 114.213 110.135 109.2497 111.0763 106.647 107.5941 111.452 111.9967 107.8255 111.8176 111.1009 111.2155 107.0772 107.1665 108.2557 111.6554 111.5288 110.9212 107.3711 107.3729 107.7835 124.9354 122.2906 112.7626 113.3212 107.3163 108.0003 110.426 109.4317 108.1856 109.3014 108.8978 106.9481 113.0572 108.6186 109.835 111.0072 110.2929 110.9738 107.3397 108.4149 108.7017 123.3831 112.6566 123.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 34 34 34 35 35 35 36 36 14 14 29 29 13 13 13 29 29 29 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 1 1 8 8 18 18 7 7 7 27 27 27 28 28 28 4 4 4 14 14 14 30 30 30 15 15 32 32 33 33 1 1 1 2 2 2 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 10 10 10 15 15 15 17 17 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 8 13 18 8 19 20 14 16 30 6 16 3 9 3 9 15 27 28 15 27 28 1 13 18 1 13 18 1 13 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 7 3 7 3 7 4 16 30 4 16 30 4 16 30 17 32 33 17 32 33 17 32 33 5 6 5 6 5 6 -68.177 55.9319 172.4987 -73.8195 164.558 49.0901 -66.7982 57.1546 175.791 0.2213 179.5782 0.0005 -178.7892 -179.6673 1.5431 -89.9974 147.8281 31.4021 89.6761 -32.4983 -148.9243 59.0748 -60.3851 176.2553 -178.4557 62.0844 -61.2752 -60.5398 -179.9997 56.6407 -179.9879 -61.2175 59.677 56.8041 175.5745 -63.5311 -60.5108 58.2595 179.154 168.0477 48.4747 -72.1877 -68.6674 171.7596 51.0972 49.4711 -70.1019 169.2357 -176.3816 63.4889 -56.664 62.5319 -57.5975 -177.7505 -56.2246 -176.354 63.493 -34.7022 144.124 86.6302 -94.5435 -149.5332 29.293 60.4938 -60.9752 176.8476 -179.0803 59.4507 -62.7265 -60.0985 178.4325 56.2553 56.8855 -61.9553 177.5229 178.5818 59.741 -60.7808 -59.9242 -178.765 60.7132 -153.2563 26.0963 -32.6526 146.7 84.6049 -96.0425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 216 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= 9870 NPrTT= 49869 LenC2= 8966 LenP2D= 29179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.45D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00238 0.00247 0.00320 0.00338 0.00430 0.00574 0.00651 0.00743 0.01199 0.01365 0.01405 0.01763 0.02267 0.02905 0.03739 0.03838 0.04103 0.04400 0.04630 0.04752 0.04797 0.05049 0.05152 0.05162 0.05354 0.05434 0.05536 0.05592 0.05638 0.05695 0.05746 0.05853 0.06317 0.07567 0.08393 0.08937 0.10055 0.11922 0.12756 0.13492 0.13988 0.14576 0.14931 0.15535 0.15783 0.15958 0.15982 0.16010 0.16023 0.16048 0.16133 0.16445 0.16680 0.16906 0.17874 0.18856 0.19546 0.22040 0.22504 0.22673 0.23981 0.24528 0.24974 0.25335 0.26518 0.27852 0.28225 0.28464 0.29054 0.29119 0.30552 0.31252 0.32500 0.33876 0.34075 0.34080 0.34119 0.34134 0.34150 0.34172 0.34219 0.34256 0.34306 0.34345 0.34351 0.34529 0.35400 0.37503 0.40840 0.41508 0.42399 0.45198 0.46886 0.49172 0.51329 0.52661 0.53135 0.53372 0.71774 0.85570 0.92027 RFO step: Lambda=-1.03159562D-07. 1 2 3 0.00114965 0.00000106 0.00000000 0.00000075 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 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 2.75762 1.88989 2.77981 1.86974 2.42701 2.74904 1.90149 2.64655 1.88288 2.36122 2.58016 2.81063 1.93077 2.98083 2.94545 2.92881 2.92879 2.92212 2.09604 2.08128 2.09857 2.08668 2.09439 2.09167 2.08650 2.08448 2.09160 2.93924 2.08698 2.09163 2.93273 2.08927 2.86526 2.08174 2.09574 1.85895 1.90747 1.87819 1.90668 2.17083 2.05131 2.05761 1.90626 1.94245 1.87396 1.92549 1.90718 1.90754 1.93093 1.87297 1.86664 2.00099 1.87785 1.91018 1.95911 1.82936 1.93091 1.90911 1.93750 1.89368 1.91197 1.94140 1.96960 1.85762 1.88618 1.89292 1.91028 1.92596 1.94118 1.89915 1.89510 1.89141 2.14081 2.07151 2.07065 2.03243 1.85450 1.90757 1.90959 1.86746 1.88846 1.96565 1.94755 1.82514 1.96049 1.86722 1.88915 1.93177 1.93697 1.91550 1.91289 1.87094 1.89422 2.13569 1.94770 2.19960 -1.82981 0.36483 2.41311 -1.39514 2.81759 0.77969 -0.84064 1.38306 -2.86182 -0.03436 3.12746 0.09349 -3.02503 -3.13916 0.02550 -1.02584 3.12593 1.09195 2.20711 0.07570 -1.95828 1.01980 -1.10096 3.05313 -3.13323 1.02920 -1.09990 -1.04633 3.11610 0.98700 3.09946 -1.16089 0.92827 0.95912 2.98195 -1.21207 -1.13848 0.88435 2.97352 2.94152 0.89269 -1.23941 -1.22268 3.01167 0.87957 0.87470 -1.17413 2.97695 2.94550 0.85601 -1.24369 0.87997 -1.20952 2.97396 -1.22861 2.96509 0.86538 -0.42671 2.69275 1.72544 -1.43829 -2.44633 0.67313 1.46683 -0.75000 -2.82058 -2.71411 1.35225 -0.71834 -0.67204 -2.88887 1.32373 1.16994 -0.95803 -3.05166 -2.88676 1.26846 -0.82518 -0.82913 -2.95710 1.23245 -2.30663 0.85608 -0.16459 2.99812 1.88799 -1.23248 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00003 0.00000 -0.00002 0.00006 0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00003 -0.00003 0.00007 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00003 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-0.00008 0.00027 0.00029 0.00028 0.00035 0.00037 0.00036 0.00036 0.00038 0.00037 -0.00050 -0.00049 -0.00055 -0.00051 -0.00049 -0.00055 -0.00046 -0.00044 -0.00051 0.00024 0.00023 0.00029 0.00013 0.00013 0.00019 0.00013 0.00012 0.00018 0.00014 0.00010 0.00009 0.00005 0.00017 0.00013 -0.00072 -0.00069 -0.00076 -0.00068 -0.00065 -0.00072 -0.00079 -0.00076 -0.00083 -0.00037 -0.00029 -0.00034 -0.00028 -0.00021 -0.00025 -0.00029 -0.00022 -0.00026 0.00010 -0.00007 0.00003 -0.00015 0.00002 -0.00015 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00009 0.00008 0.00000 -0.00007 0.00007 0.00005 0.00002 -0.00002 0.00010 -0.00001 -0.00006 0.00000 -0.00005 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00007 -0.00007 -0.00001 -0.00007 -0.00003 0.00001 -0.00016 0.00000 0.00008 -0.00002 0.00004 0.00012 -0.00017 -0.00025 0.00001 0.00017 -0.00007 -0.00009 -0.00007 0.00000 -0.00003 0.00009 -0.00003 0.00003 0.00004 0.00002 0.00004 -0.00005 0.00000 -0.00005 0.00011 -0.00022 0.00001 0.00002 0.00004 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0.00051 0.00074 -0.00003 -0.00006 0.00018 -0.00005 0.00004 0.00005 -0.00002 0.00008 0.00009 -0.00008 0.00002 0.00003 0.00019 0.00003 0.00008 0.00026 0.00009 0.00014 0.00019 0.00002 0.00007 -0.00030 -0.00028 -0.00027 -0.00032 -0.00031 -0.00029 -0.00023 -0.00022 -0.00020 0.00059 0.00062 0.00055 0.00060 0.00063 0.00056 0.00048 0.00051 0.00044 -0.00040 -0.00032 -0.00042 -0.00034 -0.00041 -0.00033 -0.00128 -0.00111 -0.00116 -0.00129 -0.00113 -0.00117 -0.00135 -0.00118 -0.00123 0.00065 0.00069 0.00068 0.00061 0.00065 0.00064 0.00070 0.00074 0.00072 -0.00204 -0.00231 -0.00197 -0.00223 -0.00224 -0.00251 2.75765 1.88989 2.77983 1.86974 2.42702 2.74911 1.90148 2.64665 1.88288 2.36114 2.58018 2.81067 1.93080 2.98086 2.94549 2.92880 2.92877 2.92207 2.09600 2.08127 2.09855 2.08668 2.09440 2.09166 2.08654 2.08444 2.09160 2.93916 2.08698 2.09164 2.93250 2.08929 2.86534 2.08173 2.09578 1.85900 1.90734 1.87795 1.90666 2.17114 2.05119 2.05747 1.90624 1.94237 1.87396 1.92558 1.90721 1.90754 1.93098 1.87288 1.86669 2.00096 1.87788 1.91017 1.95924 1.82916 1.93089 1.90912 1.93756 1.89369 1.91197 1.94139 1.96958 1.85762 1.88621 1.89292 1.91025 1.92588 1.94121 1.89917 1.89507 1.89149 2.14098 2.07141 2.07057 2.03266 1.85438 1.90744 1.90956 1.86758 1.88837 1.96564 1.94730 1.82525 1.96071 1.86721 1.88909 1.93188 1.93704 1.91568 1.91276 1.87082 1.89411 2.13568 1.94759 2.19973 -1.82949 0.36509 2.41334 -1.39495 2.81783 0.78005 -0.83920 1.38459 -2.86043 -0.03388 3.12767 0.09315 -3.02545 -3.13894 0.02564 -1.02531 3.12644 1.09269 2.20708 0.07564 -1.95811 1.01974 -1.10092 3.05318 -3.13325 1.02928 -1.09981 -1.04640 3.11612 0.98704 3.09965 -1.16087 0.92835 0.95938 2.98204 -1.21193 -1.13829 0.88437 2.97359 2.94123 0.89241 -1.23967 -1.22301 3.01136 0.87928 0.87447 -1.17435 2.97675 2.94609 0.85663 -1.24314 0.88057 -1.20889 2.97453 -1.22813 2.96560 0.86583 -0.42711 2.69242 1.72503 -1.43862 -2.44674 0.67280 1.46556 -0.75111 -2.82174 -2.71540 1.35112 -0.71950 -0.67339 -2.89006 1.32251 1.17059 -0.95734 -3.05098 -2.88615 1.26911 -0.82454 -0.82843 -2.95637 1.23318 -2.30867 0.85377 -0.16656 2.99589 1.88575 -1.23499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.005384 0.001150 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.362314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 16 9 31 10 34 13 15 35 17 36 17 13 14 29 9 10 11 12 13 18 19 20 21 22 23 24 25 26 15 27 28 16 30 17 32 33 1.4593 1.0001 1.471 0.9894 1.2843 1.4547 1.0062 1.4005 0.9964 1.2495 1.3654 1.4873 1.0217 1.5774 1.5587 1.5499 1.5499 1.5463 1.1092 1.1014 1.1105 1.1042 1.1083 1.1069 1.1041 1.1031 1.1068 1.5554 1.1044 1.1068 1.5519 1.1056 1.5162 1.1016 1.109 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 15 17 13 13 14 9 9 9 10 10 11 1 1 1 8 8 13 2 2 2 8 8 19 8 8 8 21 21 22 8 8 8 24 24 25 3 3 7 7 7 7 15 15 27 4 4 4 14 14 16 15 15 15 17 17 32 5 5 6 1 2 4 5 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 31 34 35 36 14 29 29 10 11 12 11 12 12 8 13 18 13 18 18 8 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 9 9 15 27 28 27 28 28 14 16 30 16 30 30 17 32 33 32 33 33 6 16 16 106.51 109.2901 107.6123 109.2448 124.3795 117.5316 117.8922 109.2207 111.2941 107.3702 110.3226 109.2732 109.2941 110.6339 107.313 106.9507 114.6485 107.593 109.445 112.2489 104.8148 110.6332 109.3842 111.0104 108.5 109.5478 111.2342 112.8496 106.4336 108.0699 108.4561 109.451 110.3491 111.2214 108.813 108.5811 108.3696 122.6592 118.6887 118.6393 116.4496 106.2549 109.2958 109.4114 106.9978 108.2007 112.6232 111.5864 104.5731 112.3275 106.9836 108.2405 110.6822 110.9801 109.7503 109.6004 107.197 108.531 122.3658 111.5948 126.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 31 31 31 34 34 34 35 35 35 36 36 14 14 29 29 13 13 13 29 29 29 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 1 1 8 8 18 18 7 7 7 27 27 27 28 28 28 4 4 4 14 14 14 30 30 30 15 15 32 32 33 1 1 1 2 2 2 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 9 9 9 10 10 10 15 15 15 17 17 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 8 13 18 8 19 20 14 16 30 6 16 3 9 3 9 15 27 28 15 27 28 1 13 18 1 13 18 1 13 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 7 3 7 3 7 4 16 30 4 16 30 4 16 30 17 32 33 17 32 33 17 32 33 5 6 5 6 5 -104.8406 20.9033 138.2611 -79.9356 161.4359 44.6729 -48.165 79.2436 -163.97 -1.9685 179.19 5.3568 -173.3215 -179.8604 1.4612 -58.7763 179.1026 62.5641 126.4583 4.3371 -112.2013 58.4301 -63.0804 174.9313 -179.5207 58.9688 -63.0195 -59.9501 178.5394 56.5512 177.5858 -66.5143 53.1859 54.9535 170.8534 -69.4463 -65.2303 50.6696 170.3699 168.5369 51.1476 -71.0128 -70.0546 172.5561 50.3958 50.1166 -67.2727 170.5669 168.7649 49.0459 -71.2582 50.4187 -69.3002 170.3956 -70.394 169.8871 49.5829 -24.4486 154.283 98.8606 -82.4077 -140.1642 38.5674 84.0434 -42.9717 -161.6073 -155.5069 77.478 -41.1576 -38.5051 -165.5202 75.8442 67.0328 -54.8909 -174.8472 -165.3991 72.6772 -47.2791 -47.5057 -169.4294 70.6143 -132.1601 49.0498 -9.4303 171.7796 108.174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.11009999999987 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.251135 0.000000 2.703317 4.575344 0.000000 5.392319 5.270741 3.062210 0.000000 7.869767 6.475519 6.407523 3.879751 0.000000 8.106168 7.221509 5.998750 2.979292 2.272638 0.000000 3.523568 5.264776 2.320196 2.904747 5.122083 5.114729 0.000000 2.441528 2.451416 3.300600 4.626207 6.100891 6.844699 3.352564 0.000000 1.425105 3.822483 2.418840 4.439978 6.526126 6.930997 2.426866 1.557636 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13226 0.85953 0.94058 0.90648 1.13994 1.28620 1.04682 0.38977 0.48035 0.23550 1.13229 0.85952 0.94421 0.89686 1.11937 1.00622 1.33973 0.33386 0.25661 0.53341 1.13246 0.85920 0.97172 0.84237 1.28254 1.06372 1.05829 0.41740 0.36027 0.21142 1.13230 0.85948 0.94596 0.90387 1.13931 1.21535 1.10905 0.31523 0.39381 0.37462 1.13229 0.85944 0.95192 0.86421 1.21584 1.02835 1.23521 0.43937 0.21860 0.45673 1.13250 0.85918 0.97717 0.84143 1.07428 1.27754 1.04168 0.29828 0.43336 0.26407 1.15914 0.83112 0.82352 0.69960 0.99236 1.13134 1.00078 0.14631 0.41343 0.16755 1.17438 0.81398 0.73072 0.45662 0.86435 0.84341 0.86629 -0.01815 -0.01063 -0.04870 1.17436 0.81392 0.73649 0.61966 0.78238 0.87471 0.92441 0.05940 0.07375 0.23572 1.17433 0.81414 0.73948 0.63229 0.97846 0.73129 0.90681 0.29501 0.06168 0.11087 1.17422 0.81421 0.72158 0.72234 0.89107 0.92215 0.91109 0.16394 0.24950 0.23594 1.17422 0.81425 0.72519 0.69506 0.88549 0.92992 0.90508 0.16645 0.21615 0.19547 1.17448 0.81393 0.78842 0.24801 0.88086 0.77563 0.85459 0.13896 0.14286 0.04274 1.17424 0.81418 0.73319 0.63213 0.80707 0.90674 0.95806 0.05504 0.12831 0.22482 1.17439 0.81412 0.74555 0.51527 0.91877 0.87590 0.77754 0.13080 0.05271 0.04524 1.17419 0.81410 0.72918 0.63882 0.90614 0.89625 0.91572 0.17275 0.13784 0.18420 1.17458 0.81399 0.80978 0.18693 0.82774 0.82337 0.81066 0.14420 0.09236 0.12211 0.52172 0.23228 0.52187 0.25422 0.52323 0.24469 0.51273 0.24215 0.51481 0.26570 0.52082 0.27582 0.51134 0.25247 0.51187 0.24475 0.51539 0.28339 0.51819 0.26532 0.50934 0.20955 0.49947 0.19324 0.51683 0.22037 0.49013 0.15276 0.51406 0.23886 0.51086 0.23454 0.49974 0.15478 0.50107 0.16854 0.47633 0.13810 2.3217 -1.8813 5.7326 6.4647 -117.7791 -101.0620 -106.7899 -2.4461 8.4452 4.4510 -9.2354 7.4817 1.7537 -2.4461 8.4452 4.4510 42.2909 -10.3658 12.2965 77.1434 -12.6274 28.3550 -6.2602 12.1428 4.4629 23.6123 -4513.0659 -1333.2455 -607.8699 -190.9800 204.1440 -138.6965 4.3732 3.1074 19.8548 -891.8940 -855.8690 -370.7180 -61.0410 -44.7182 -26.3015 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 0 230.11009999999987 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.332836 0.000000 2.664124 4.763031 0.000000 5.387290 6.386573 2.728368 0.000000 7.052308 5.356681 5.024656 3.785869 0.000000 8.045753 7.220543 5.665179 3.526774 2.322968 0.000000 3.650784 5.192712 2.325139 3.304452 5.196143 5.289482 0.000000 2.497985 2.515864 3.432013 5.589982 5.969064 7.185579 3.347964 0.000000 1.459270 3.881640 2.438708 4.889149 6.283815 7.142276 2.505829 1.577387 0.000000 2.951495 1.471010 3.386663 5.348040 5.212475 6.822160 4.051574 1.558665 2.556634 0.000000 3.865294 2.955780 4.133439 5.694541 5.592770 6.608476 3.200297 1.549857 2.581828 2.551367 0.000000 2.924802 3.037617 4.722777 7.077921 7.420377 8.714490 4.669890 1.549851 2.519900 2.534993 2.528133 0.000000 2.421488 4.464484 1.284316 3.387996 5.289147 5.846835 1.365364 2.629401 1.546320 3.122632 3.118484 3.940642 0.000000 4.886476 6.300949 2.903967 2.505233 4.919158 4.411910 1.487323 4.749082 3.916477 5.218649 4.479240 6.133415 2.523836 0.000000 5.547826 6.212184 3.117953 1.454730 3.605154 3.006992 2.586912 5.251101 4.687542 5.282711 4.981765 6.765954 3.207968 1.555378 0.000000 5.711432 5.247997 3.575123 2.487154 2.413168 2.467565 2.986353 4.779954 4.704700 4.628429 4.272873 6.315755 3.492086 2.581036 1.551935 0.000000 6.975906 5.978851 4.724430 3.036902 1.400492 1.249504 4.484896 6.023249 6.081836 5.588449 5.518128 7.545854 4.881710 3.899450 2.523808 1.516231 0.000000 2.074496 4.685997 3.253390 5.541894 7.101527 7.743295 2.678578 2.185422 1.109177 3.502627 2.818824 2.687752 2.182505 4.109241 5.169784 5.297254 6.757268 0.000000 2.650641 2.050706 3.587522 5.796289 5.954057 7.613091 4.706390 2.186771 2.834637 1.101367 3.498152 2.688132 3.560340 5.873416 5.958540 5.471900 6.388337 3.797612 0.000000 3.222053 2.132698 2.725483 4.341031 4.240910 5.827784 3.597283 2.214468 2.752058 1.110513 2.890431 3.506930 2.716985 4.534869 4.365425 3.714296 4.599688 3.791852 1.795112 0.000000 4.665321 2.705652 5.106730 6.590363 5.925303 7.129081 4.277108 2.183257 3.528645 2.869906 1.104225 2.679983 4.176720 5.490789 5.864633 4.950896 6.027284 3.754157 3.801972 3.387571 0.000000 4.140394 4.016177 4.544112 6.085664 6.358157 7.064301 3.144134 2.207859 2.773699 3.522942 1.108305 2.847367 3.349108 4.437465 5.234696 4.728937 6.078890 2.562340 4.362281 3.854520 1.772032 0.000000 4.278125 3.180288 3.817767 4.893731 4.584173 5.513212 2.770318 2.226993 2.956385 2.762505 1.106866 3.511822 2.919558 3.804134 4.082711 3.222017 4.438303 3.351899 3.817340 2.669529 1.789603 1.797279 0.000000 3.860938 2.611543 5.488865 7.703618 7.528486 9.017250 5.473253 2.181930 3.482754 2.685378 2.846886 1.104127 4.780257 6.894849 7.373607 6.717368 7.818293 3.746329 2.861168 3.757256 2.560929 3.339684 3.803938 0.000000 2.471572 3.542553 4.735315 7.298928 7.956245 9.285004 5.095180 2.192659 2.660045 2.854972 3.488374 1.103059 4.149838 6.540354 7.182865 6.887171 8.109344 2.882444 2.569111 3.807952 3.744217 3.793613 4.376926 1.794811 0.000000 3.442360 3.980313 5.259610 7.560035 8.064249 9.154154 4.783875 2.206577 2.862871 3.506984 2.704007 1.106829 4.289933 6.264953 7.097960 6.724596 8.044036 2.579392 3.757444 4.380376 2.861586 2.579113 3.780553 1.795270 1.792019 0.000000 5.695247 6.883411 3.954202 3.404999 5.360191 4.543935 2.085988 5.288762 4.579112 5.921253 4.730031 6.606140 3.372657 1.104385 2.186468 2.967757 4.209230 4.573796 6.672848 5.315085 5.676987 4.499098 4.044316 7.339882 7.128271 6.588405 0.000000 4.974304 7.041839 2.985461 2.577873 5.695525 5.072140 2.127254 5.355793 4.254665 5.829554 5.314273 6.658059 2.856924 1.106843 2.156583 3.495355 4.674459 4.385099 6.328321 5.153558 6.374125 5.221162 4.755270 7.513136 6.913040 6.775918 1.791195 0.000000 3.945613 5.286293 3.217726 4.266757 5.762583 5.837146 1.021720 3.263268 2.618097 4.277774 2.808608 4.414755 2.048852 2.162830 3.363720 3.541192 5.052133 2.443842 5.008995 4.039002 3.852645 2.438366 2.554361 5.210479 4.976861 4.316396 2.281052 2.837864 0.000000 6.605624 7.221479 4.159973 2.036650 3.948716 2.637890 3.466865 6.298837 5.729552 6.357948 5.901813 7.805640 4.248814 2.155488 1.105594 2.169092 2.650346 6.123922 7.055337 5.431694 6.748003 6.071399 4.959394 8.405993 8.253784 8.079834 2.363512 2.557211 4.121160 0.000000 1.000085 4.491586 2.042414 4.734395 6.591188 7.583598 3.644639 3.018379 1.989750 3.052807 4.327034 3.719966 2.304367 4.666705 5.124966 5.383309 6.540463 2.799146 2.690380 3.018570 5.161061 4.726551 4.515979 4.551976 3.298979 4.347411 5.603219 4.670735 4.179744 6.178980 0.000000 4.914665 4.199546 3.002302 2.728639 2.423275 3.322956 2.836161 3.892585 3.976158 3.565043 3.577928 5.429344 2.945161 2.946925 2.201428 1.101608 2.152469 4.717094 4.402736 2.627358 4.232418 4.227664 2.596738 5.782431 5.965892 5.956833 3.537200 3.823655 3.414925 3.088553 4.595429 0.000000 6.082904 5.423790 4.246101 3.434041 3.040760 2.843312 3.038046 4.830020 4.884369 4.934140 3.987166 6.294454 3.836361 2.731318 2.191263 1.109017 2.126779 5.299147 5.892575 4.192759 4.591767 4.283976 2.911122 6.663791 7.003024 6.555229 2.718830 3.788401 3.277683 2.574856 5.922925 1.794440 0.000000 4.923386 0.989422 4.938995 6.192870 4.722652 6.573072 5.073731 2.860957 4.226489 2.025944 2.786842 3.612618 4.576063 6.061185 5.863875 4.721292 5.357068 4.984901 2.866232 2.316119 2.430486 3.872758 2.756470 3.208560 4.292984 4.406641 6.544055 6.910783 5.129617 6.800691 5.044922 3.746129 4.793315 0.000000 4.449129 5.768894 1.788087 1.006224 4.110191 4.315409 2.946116 4.877345 4.095594 4.612260 5.212364 6.311170 2.662010 2.588828 2.003630 2.813413 3.601209 4.826599 4.949926 3.655238 6.136619 5.646950 4.550943 6.971747 6.438046 6.843594 3.645377 2.614102 3.958995 2.861512 3.749839 2.670845 3.745673 5.711665 0.000000 7.990991 6.157454 5.913034 4.431964 0.996376 2.400776 6.143892 6.937160 7.266505 6.110593 6.552484 8.367658 6.251528 5.753368 4.348736 3.279434 1.968253 8.094315 6.807840 5.146258 6.826454 7.321736 5.543862 8.427998 8.893978 9.030949 6.151218 6.480267 6.718997 4.511436 7.487451 3.408570 3.850990 5.506388 4.855878 0.000000 0.6546889 0.2691039 0.2249429 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 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 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= 9870 NPrTT= 49869 LenC2= 8964 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.36D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -896.962606258863 -896.820538687225 0.142067571638 -897.268605597459 -0.448066910234 -897.152898548076 0.115707049383 -897.394303298303 -0.241404750228 -897.443968194994 -0.049664896691 -897.444643471589 -0.000675276594 -897.444842598236 -0.000199126647 -897.444879631573 -0.000037033337 -897.444883345213 -0.000003713640 -897.444877345023 0.000006000189 -897.444877593298 -0.000000248275 -897.444877568509 0.000000024789 -897.444877639425 -0.000000070916 -897.444877653872 -0.000000014447 -897.444877654189 -0.000000000317 -897.444877654177 0.000000000013 -897.444877654211 -0.000000000034 -897.444877654 18 8.944961489587e+02 -4.828069861722e+03 1.673293417353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13417454e-01 -7.40169090e-01 2.25538083e+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 36 8 8 8 8 8 8 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 -0.025533656 0.011093722 0.016398520 -0.017569823 -0.022412740 -0.007459651 -0.000481480 0.017776321 -0.045453613 0.010480747 -0.001084450 -0.026301416 -0.012801734 -0.022402813 0.020825965 0.029187782 0.005754180 -0.027090581 -0.004306023 -0.003713928 -0.002503285 -0.002574640 -0.008618350 0.009390084 0.000763899 -0.007705721 -0.006627070 0.005888580 0.014549201 0.003196987 -0.000126409 0.002168879 -0.003282443 -0.002883258 0.001761650 -0.000167667 0.006844169 -0.017805404 0.048399719 0.007319480 0.011276106 0.006020638 0.004529698 0.004804855 0.007862756 -0.000089018 -0.003220775 0.003549552 -0.012608920 0.021246207 0.005631685 -0.003258014 -0.000757335 0.005593286 -0.006350492 0.000453490 -0.001039116 0.007688667 0.011579668 -0.002738716 -0.002718430 -0.005013926 0.000831477 0.001377073 0.001054546 0.006644063 0.009748316 0.001626891 -0.003591955 0.001834762 -0.004854970 -0.003315407 -0.003432738 0.004070744 -0.001295247 0.000426347 0.002561858 0.006751548 0.005531593 0.005617125 0.004953994 0.000476060 0.001919844 -0.005373039 -0.004268587 -0.001214190 0.003601180 0.003617444 0.000477614 -0.004294137 0.002379741 0.004537395 -0.018341092 -0.005825471 -0.002203458 0.006122338 0.002824842 0.001577848 0.008011525 0.012018029 -0.010778675 0.000829584 -0.016692493 -0.007939504 0.000163791 0.008583957 -0.006181906 -0.005904257 0.048399719 0.011444848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.479292114707 -897.479311946059 -0.000019831352 -897.479310857233 0.000001088826 -897.479312300611 -0.000001443379 -897.479312362900 -0.000000062288 -897.479312378386 -0.000000015486 -897.479312378717 -0.000000000331 -897.479312378792 -0.000000000075 -897.479312378805 -0.000000000013 -897.479312379 9 8.933647102021e+02 -4.800451936477e+03 1.660272645397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.817150 -18.781103 -18.771867 -18.766316 -18.764873 -18.742462 -14.071284 -10.045232 -10.038260 -9.981154 -9.971595 -9.968006 -9.946128 -9.934316 -9.929599 -9.910931 -9.882756 -1.022165 -0.994398 -0.942416 -0.937518 -0.930595 -0.920290 -0.885030 -0.756978 -0.733931 -0.695324 -0.647675 -0.636819 -0.619323 -0.597129 -0.568956 -0.545474 -0.517375 -0.503528 -0.476201 -0.472456 -0.455788 -0.445092 -0.438881 -0.430350 -0.424256 -0.416399 -0.409459 -0.405810 -0.396000 -0.384498 -0.381450 -0.366393 -0.355651 -0.352629 -0.344055 -0.341951 -0.337869 -0.320728 -0.318374 -0.314757 -0.290342 -0.288149 -0.280899 -0.279442 -0.261173 -0.243952 -0.239733 -0.231668 -0.219822 -0.216813 -0.070052 -0.055883 0.006346 0.024257 0.034771 0.040097 0.066769 0.079389 0.079693 0.088429 0.094614 0.097350 0.106893 0.115634 0.121857 0.123529 0.128919 0.132543 0.139149 0.143149 0.146464 0.156909 0.163869 0.169750 0.172652 0.182383 0.187049 0.192720 0.197275 0.206545 0.207410 0.220152 0.227486 0.240690 0.250835 0.266543 0.274762 0.287549 0.295035 0.298472 0.303589 0.314815 0.318069 0.327099 0.334514 0.340501 0.350903 0.358067 0.366978 0.371989 0.386993 0.392009 0.402525 0.404548 0.412587 0.419831 0.426884 0.444928 0.452381 0.467866 0.481639 0.483731 0.498349 0.530229 0.537542 0.566593 0.585025 0.603657 0.626835 0.634478 0.651314 0.652546 0.665957 0.679708 0.690278 0.743986 0.748372 0.764232 0.776050 0.791873 0.793527 0.800622 0.813702 0.831747 0.847566 0.858384 0.861827 0.869195 0.890769 0.902946 0.934739 0.945947 0.961749 0.980910 0.986240 0.994811 1.007159 1.024010 1.027010 1.049921 1.056049 1.070633 1.095212 1.114412 1.124932 1.137818 1.151304 1.158631 1.204034 1.209754 1.222737 1.254085 1.269115 1.301052 1.313527 1.333015 1.403298 1.455768 1.561179 1.652653 1.669283 1.690553 1.718408 1.734404 22.362873 22.397681 22.492606 22.517583 22.581802 22.606344 22.620002 22.628607 22.646125 22.666375 31.465276 41.439364 41.480767 41.513345 41.518992 41.536449 41.551331 29.116199 29.117380 29.117150 29.118004 29.118947 29.117787 22.045135 15.957609 15.956185 15.958436 15.960685 15.958052 15.958894 15.959667 15.954812 15.956073 15.956020 2.513596 2.383183 2.848096 2.524837 2.548966 2.509797 2.147035 1.509400 1.628786 1.582362 1.665769 1.421378 1.466823 1.752031 1.698600 1.594846 1.546455 1.555226 1.474921 1.485655 1.467811 1.351453 1.570961 1.417306 1.349884 1.691228 1.884531 1.372690 1.319635 1.503673 1.722787 1.612417 1.490527 1.377616 1.302012 1.556284 2.054456 1.475055 1.341751 1.536664 2.135039 2.010464 2.335176 2.013441 2.061543 2.354368 2.430578 2.242772 2.237147 2.278287 2.122506 2.305698 1.308542 1.409578 1.578666 1.661861 1.583793 1.632774 1.557882 1.144829 1.428933 1.483866 1.322894 1.434495 1.646663 1.366296 1.682916 1.509204 1.465160 1.715441 1.510521 1.492018 1.766906 1.372684 1.828948 1.325223 1.379693 1.485721 1.596577 1.719975 1.892370 1.789543 1.804006 1.557796 1.757547 1.855131 1.664797 1.383737 1.562794 1.909376 1.566789 1.776820 2.013867 1.925108 1.846308 2.055648 1.797088 1.836301 1.760410 2.397298 2.303711 2.252142 2.242419 2.080080 1.877598 1.972821 2.099054 1.989632 2.548938 1.944592 3.321836 2.339937 2.122644 2.130468 2.177090 2.170236 2.723929 2.226657 2.404071 2.321652 2.390762 2.481961 2.456506 2.270362 2.309809 2.525057 2.677687 2.484079 2.651628 2.719926 2.835160 2.694857 2.661946 2.842251 2.707889 2.841309 2.945324 2.790022 3.012742 2.728583 2.861528 3.142453 3.005128 2.949131 2.863455 2.844130 2.717296 2.702334 2.900766 2.826139 2.830006 2.758468 2.826257 2.764524 3.016395 2.881639 2.682470 2.678328 2.815272 2.712362 2.797898 2.853890 2.908128 2.857593 3.041994 2.877269 2.970787 3.793262 4.819916 4.747455 5.115477 5.083786 5.035085 5.165052 57.410517 57.411801 57.406403 57.400113 57.390012 57.395308 57.397795 57.386410 57.394897 57.377689 80.072570 105.855344 105.850634 105.846054 105.847799 105.843390 105.844974 8.933647102021D+02 PT5916.400S 2017-04-21T16:26:28.000+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 O O 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 -0.417421 -0.422075 -0.199399 -0.388984 -0.401961 -0.199481 -0.365147 0.327728 -0.294802 -0.444366 -0.806019 -0.707283 0.139530 -0.433782 -0.050291 -0.569189 0.194264 0.245993 0.223916 0.232080 0.245122 0.219493 0.203361 0.236195 0.243385 0.201219 0.216493 0.281113 0.307283 0.262798 0.357111 0.247077 0.254600 0.345483 0.330388 0.385568 0.00000 -18.74246 -14.07128 -10.04523 -10.03826 -9.98115 -9.97159 -9.96801 -9.94613 -9.93432 -9.92960 -9.91093 -9.88276 -1.02217 -0.99440 -0.94242 -0.93752 -0.93059 -0.92029 -0.88503 -0.75698 -0.73393 -0.69532 -0.64768 -0.63682 -0.61932 -0.59713 -0.56896 -0.54547 -0.51737 -0.50353 -0.47620 -0.47246 -0.45579 -0.44509 -0.43888 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85947 0.94354 0.92132 1.13291 1.31895 0.98968 0.40871 0.51449 0.22946 1.13237 0.85948 0.94752 0.90852 1.14805 1.00522 1.27958 0.36640 0.30250 0.48966 1.13247 0.85926 0.96042 0.88762 1.25043 1.08940 1.05109 0.44846 0.41884 0.23603 1.13232 0.85949 0.94309 0.90840 1.12590 1.31625 1.00638 0.32542 0.52866 0.29182 1.13239 0.85935 0.95728 0.88518 1.17104 1.10243 1.16648 0.39924 0.33754 0.40437 1.13255 0.85915 0.97827 0.85141 1.07682 1.18369 1.11333 0.21802 0.41606 0.40426 1.15917 0.83111 0.82480 0.71842 0.99337 1.13204 0.98393 0.15616 0.41198 0.13163 1.17443 0.81399 0.73149 0.46184 0.87074 0.82579 0.85761 -0.01081 -0.03416 -0.04430 1.17444 0.81395 0.73444 0.63971 0.81187 0.90334 0.83385 0.07054 0.11948 0.13322 1.17442 0.81413 0.73869 0.65581 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27 28 29 30 31 32 33 34 35 36 O O O O O O 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 -0.450882 -0.439280 -0.334008 -0.437736 -0.415295 -0.233553 -0.342621 0.353376 -0.234840 -0.431150 -0.820633 -0.730802 0.203216 -0.457736 -0.073849 -0.469755 0.211113 0.232930 0.250034 0.216034 0.252323 0.207169 0.228790 0.246262 0.258309 0.194883 0.215590 0.278027 0.320924 0.260226 0.374731 0.249681 0.221341 0.342982 0.372218 0.381981 0.00000 -7.95675388e-02 -9.81651516e-02 2.25138185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2022 -0.2495 5.7224 5.7314 -129.0446 -104.2492 -97.7386 -9.7222 -0.9424 6.9747 -18.7005 6.0950 12.6055 -9.7222 -0.9424 6.9747 -44.8141 27.4860 9.1910 46.5993 -21.3479 9.8380 -3.3382 7.4084 21.1167 31.0387 -4802.0075 -1499.6806 -628.7411 -288.7233 123.1430 -301.4051 -13.2790 202.5429 23.6006 -936.7858 -746.5819 -356.4523 97.1586 18.8413 -112.5473 0 -897.4793124 5.928E-9 2.213E-5 -13.9033464,4.5314616,9.3718847,-7.228252,-0.7006369,5.1855258 C01 [X(C10H19N1O6)] -0.0795675 -0.0981652 2.2513819 @ 0.000031528 0.000016286 -0.000010828 -0.000016508 -0.000007372 -0.000039275 -0.000041892 -0.000002237 0.000008951 -0.000036792 -0.000029154 -0.000042164 -0.000013410 -0.000013048 -0.000023850 -0.000022214 0.000007451 -0.000032312 -0.000010691 0.000003575 0.000058366 0.000010472 0.000018904 0.000041387 -0.000003083 -0.000028443 0.000019861 0.000024805 0.000006673 -0.000014771 0.000009046 -0.000002680 -0.000021725 -0.000033472 0.000021674 -0.000012152 -0.000027360 0.000006105 -0.000055295 0.000030038 -0.000002818 -0.000023626 -0.000009312 -0.000001686 0.000036989 0.000010757 0.000064939 -0.000054105 0.000046963 0.000007716 0.000061223 0.000011532 -0.000005453 -0.000002933 -0.000001594 -0.000011337 0.000003563 0.000001500 -0.000002175 -0.000001458 -0.000005068 -0.000004874 -0.000005874 0.000004453 0.000000110 -0.000000647 -0.000014265 -0.000001619 -0.000001344 0.000000478 -0.000020865 0.000003078 0.000025540 -0.000016374 0.000005246 0.000002068 -0.000010832 -0.000004076 -0.000014030 -0.000010105 0.000000043 -0.000017267 0.000003631 0.000020567 -0.000011731 0.000009899 0.000014157 0.000006230 -0.000017698 0.000009694 -0.000010036 0.000002511 0.000003711 0.000013085 0.000003891 -0.000003327 -0.000006600 -0.000016830 0.000005562 0.000011404 0.000009297 -0.000003354 0.000048180 0.000018983 0.000058709 0.000007245 0.000003955 0.000002010 230.11009999999987 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000016108 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19439.inp" -scrdir="/scratch/" chk=000016108-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000016108 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 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| 0.000264 0.000077 0.111970 0.028784 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.839866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.3352782290 208 484 208 67 67 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 0 230.11009999999987 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.332836 0.000000 2.664124 4.763030 0.000000 5.387290 6.386572 2.728367 0.000000 7.052308 5.356681 5.024656 3.785869 0.000000 8.045753 7.220543 5.665179 3.526774 2.322969 0.000000 3.650783 5.192711 2.325140 3.304452 5.196143 5.289482 0.000000 2.497985 2.515864 3.432013 5.589982 5.969064 7.185579 3.347963 0.000000 1.459269 3.881640 2.438709 4.889149 6.283815 7.142276 2.505830 1.577387 0.000000 2.951494 1.471010 3.386662 5.348040 5.212475 6.822161 4.051574 1.558665 2.556634 0.000000 3.865293 2.955780 4.133439 5.694541 5.592771 6.608476 3.200297 1.549857 2.581828 2.551367 0.000000 2.924802 3.037617 4.722778 7.077921 7.420378 8.714490 4.669891 1.549852 2.519900 2.534993 2.528133 0.000000 2.421488 4.464484 1.284316 3.387995 5.289147 5.846834 1.365364 2.629401 1.546321 3.122632 3.118485 3.940643 0.000000 4.886476 6.300948 2.903967 2.505232 4.919158 4.411910 1.487323 4.749082 3.916477 5.218649 4.479240 6.133415 2.523835 0.000000 5.547826 6.212183 3.117953 1.454729 3.605154 3.006992 2.586912 5.251101 4.687542 5.282711 4.981766 6.765954 3.207968 1.555378 0.000000 5.711432 5.247996 3.575123 2.487153 2.413168 2.467565 2.986353 4.779953 4.704700 4.628429 4.272873 6.315755 3.492086 2.581036 1.551935 0.000000 6.975905 5.978850 4.724429 3.036902 1.400493 1.249504 4.484895 6.023248 6.081837 5.588449 5.518128 7.545855 4.881709 3.899450 2.523808 1.516230 0.000000 2.074495 4.685997 3.253390 5.541894 7.101527 7.743295 2.678578 2.185421 1.109176 3.502627 2.818824 2.687752 2.182506 4.109241 5.169784 5.297254 6.757268 0.000000 2.650641 2.050705 3.587522 5.796289 5.954056 7.613091 4.706390 2.186771 2.834638 1.101366 3.498152 2.688132 3.560340 5.873416 5.958539 5.471900 6.388337 3.797612 0.000000 3.222053 2.132697 2.725484 4.341031 4.240910 5.827785 3.597283 2.214468 2.752058 1.110513 2.890431 3.506930 2.716985 4.534869 4.365425 3.714296 4.599688 3.791852 1.795112 0.000000 4.665320 2.705652 5.106730 6.590362 5.925303 7.129080 4.277107 2.183257 3.528645 2.869906 1.104224 2.679983 4.176720 5.490788 5.864632 4.950895 6.027283 3.754157 3.801972 3.387570 0.000000 4.140394 4.016177 4.544112 6.085663 6.358157 7.064301 3.144133 2.207859 2.773700 3.522942 1.108305 2.847367 3.349108 4.437465 5.234696 4.728937 6.078889 2.562340 4.362281 3.854520 1.772032 0.000000 4.278125 3.180287 3.817767 4.893730 4.584173 5.513212 2.770318 2.226993 2.956385 2.762505 1.106866 3.511822 2.919558 3.804135 4.082711 3.222016 4.438303 3.351899 3.817339 2.669529 1.789602 1.797279 0.000000 3.860938 2.611543 5.488865 7.703618 7.528486 9.017249 5.473252 2.181931 3.482755 2.685378 2.846886 1.104127 4.780257 6.894849 7.373607 6.717368 7.818292 3.746329 2.861168 3.757256 2.560929 3.339684 3.803937 0.000000 2.471573 3.542553 4.735316 7.298928 7.956246 9.285005 5.095181 2.192660 2.660046 2.854972 3.488373 1.103059 4.149839 6.540355 7.182866 6.887171 8.109345 2.882445 2.569112 3.807952 3.744217 3.793613 4.376926 1.794811 0.000000 3.442360 3.980312 5.259610 7.560035 8.064249 9.154155 4.783875 2.206578 2.862871 3.506984 2.704007 1.106829 4.289933 6.264954 7.097960 6.724596 8.044035 2.579393 3.757444 4.380376 2.861586 2.579114 3.780553 1.795270 1.792018 0.000000 5.695246 6.883411 3.954202 3.404999 5.360191 4.543935 2.085989 5.288762 4.579112 5.921253 4.730031 6.606141 3.372656 1.104385 2.186469 2.967757 4.209229 4.573796 6.672848 5.315085 5.676987 4.499098 4.044316 7.339882 7.128271 6.588406 0.000000 4.974305 7.041839 2.985462 2.577873 5.695525 5.072139 2.127255 5.355793 4.254665 5.829555 5.314273 6.658060 2.856924 1.106843 2.156582 3.495355 4.674459 4.385099 6.328322 5.153559 6.374125 5.221162 4.755270 7.513136 6.913041 6.775918 1.791195 0.000000 3.945613 5.286292 3.217726 4.266757 5.762584 5.837146 1.021720 3.263268 2.618097 4.277774 2.808608 4.414755 2.048852 2.162830 3.363721 3.541192 5.052133 2.443842 5.008995 4.039003 3.852644 2.438366 2.554361 5.210479 4.976861 4.316397 2.281052 2.837864 0.000000 6.605623 7.221479 4.159973 2.036650 3.948716 2.637890 3.466865 6.298837 5.729552 6.357948 5.901813 7.805640 4.248813 2.155488 1.105594 2.169092 2.650346 6.123922 7.055336 5.431694 6.748002 6.071399 4.959394 8.405992 8.253784 8.079834 2.363511 2.557211 4.121160 0.000000 1.000085 4.491585 2.042414 4.734395 6.591188 7.583598 3.644639 3.018378 1.989749 3.052807 4.327033 3.719966 2.304366 4.666705 5.124966 5.383308 6.540463 2.799145 2.690380 3.018570 5.161060 4.726550 4.515979 4.551976 3.298979 4.347410 5.603219 4.670736 4.179744 6.178980 0.000000 4.914664 4.199545 3.002302 2.728639 2.423275 3.322957 2.836161 3.892585 3.976158 3.565042 3.577929 5.429344 2.945161 2.946925 2.201428 1.101608 2.152469 4.717094 4.402735 2.627357 4.232417 4.227664 2.596738 5.782430 5.965892 5.956833 3.537200 3.823656 3.414925 3.088553 4.595428 0.000000 6.082904 5.423790 4.246101 3.434041 3.040761 2.843312 3.038046 4.830020 4.884370 4.934140 3.987166 6.294455 3.836361 2.731319 2.191264 1.109018 2.126778 5.299147 5.892575 4.192759 4.591767 4.283976 2.911122 6.663791 7.003025 6.555229 2.718831 3.788402 3.277684 2.574856 5.922925 1.794441 0.000000 4.923386 0.989422 4.938996 6.192870 4.722653 6.573072 5.073731 2.860957 4.226490 2.025944 2.786842 3.612618 4.576064 6.061185 5.863875 4.721292 5.357069 4.984901 2.866231 2.316119 2.430486 3.872758 2.756470 3.208560 4.292984 4.406641 6.544055 6.910784 5.129618 6.800692 5.044922 3.746129 4.793315 0.000000 4.449129 5.768894 1.788087 1.006224 4.110192 4.315409 2.946117 4.877345 4.095595 4.612260 5.212364 6.311171 2.662010 2.588828 2.003630 2.813413 3.601209 4.826599 4.949926 3.655239 6.136619 5.646950 4.550943 6.971747 6.438047 6.843594 3.645378 2.614103 3.958995 2.861512 3.749839 2.670846 3.745674 5.711666 0.000000 7.990992 6.157455 5.913034 4.431964 0.996377 2.400777 6.143892 6.937160 7.266506 6.110594 6.552485 8.367659 6.251528 5.753369 4.348736 3.279434 1.968253 8.094316 6.807840 5.146259 6.826454 7.321737 5.543863 8.427999 8.893979 9.030950 6.151218 6.480267 6.718998 4.511436 7.487451 3.408571 3.850990 5.506389 4.855878 0.000000 C10H19NO6 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 0 230.11009999999987 AuxInfo=1/0/N:11,12,16,14,10,15,17,9,13,8,7,2,4,5,6,1,3/E:(1,2)/CRV:7.3,9.3,15.1,17.1/rA:36OOO1OOO1NCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s2s8;s8;s8;s3s7s9;s7;s4s14;s15;s5s6s16;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s7;s15;s1;s16;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6546890 0.2691039 0.2249429 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= 9870 NPrTT= 49869 LenC2= 8964 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.36D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -897.024878043090 -896.881565904903 0.143312138187 -897.318809081399 -0.437243176496 -897.174128566825 0.144680514575 -897.434779162668 -0.260650595843 -897.477969949804 -0.043190787136 -897.479108729448 -0.001138779644 -897.479306374631 -0.000197645183 -897.479367477070 -0.000061102439 -897.479370585331 -0.000003108260 -897.479279115461 0.000091469869 -897.479279257441 -0.000000141979 -897.479279287469 -0.000000030028 -897.479279338502 -0.000000051034 -897.479279348600 -0.000000010098 -897.479279348950 -0.000000000350 -897.479279349026 -0.000000000076 -897.479279348980 0.000000000046 -897.479279349 18 8.933648598772e+02 -4.800452181780e+03 1.660272764325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812827. 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= 21736 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= 9.45D-15 1.00D-09 XBig12= 1.55D+02 5.02D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.45D-15 1.00D-09 XBig12= 7.54D+01 3.32D+00. 108 vectors produced by pass 2 Test12= 9.45D-15 1.00D-09 XBig12= 1.78D-01 5.32D-02. 108 vectors produced by pass 3 Test12= 9.45D-15 1.00D-09 XBig12= 9.92D-05 1.03D-03. 62 vectors produced by pass 4 Test12= 9.45D-15 1.00D-09 XBig12= 9.63D-09 1.19D-05. 5 vectors produced by pass 5 Test12= 9.45D-15 1.00D-09 XBig12= 1.05D-12 9.20D-08. 1 vectors produced by pass 6 Test12= 9.45D-15 1.00D-09 XBig12= 3.29D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.802 3.944 124.718 -2.452 -3.327 120.981 240.305 14.876 193.481 -12.096 -7.844 235.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2518.500S 2017-04-21T16:37:16.000+02:00 -18.81714 -18.78111 -18.77187 -18.76632 -18.76486 -18.74245 -14.07129 -10.04523 -10.03826 -9.98115 -9.97160 -9.96801 -9.94613 -9.93430 -9.92960 -9.91093 -9.88275 -1.02216 -0.99440 -0.94241 -0.93752 -0.93059 -0.92028 -0.88503 -0.75697 -0.73393 -0.69532 -0.64768 -0.63682 -0.61932 -0.59713 -0.56896 -0.54548 -0.51738 -0.50353 -0.47620 -0.47246 -0.45579 -0.44509 -0.43888 -0.43035 -0.42425 -0.41640 -0.40946 -0.40581 -0.39600 -0.38450 -0.38145 -0.36639 -0.35565 -0.35263 -0.34405 -0.34195 -0.33787 -0.32073 -0.31837 -0.31476 -0.29034 -0.28815 -0.28090 -0.27944 -0.26117 -0.24395 -0.23973 -0.23167 -0.21982 -0.21681 -0.07004 -0.05588 0.00634 0.02424 0.03478 0.04011 0.06678 0.07939 0.07969 0.08843 0.09461 0.09734 0.10690 0.11564 0.12186 0.12353 0.12892 0.13255 0.13916 0.14315 0.14646 0.15691 0.16386 0.16975 0.17265 0.18238 0.18706 0.19272 0.19728 0.20654 0.20742 0.22015 0.22749 0.24068 0.25083 0.26655 0.27476 0.28753 0.29502 0.29847 0.30359 0.31483 0.31807 0.32711 0.33449 0.34051 0.35089 0.35803 0.36700 0.37199 0.38700 0.39199 0.40253 0.40454 0.41259 0.41979 0.42689 0.44492 0.45240 0.46788 0.48164 0.48372 0.49842 0.53023 0.53752 0.56657 0.58503 0.60367 0.62684 0.63449 0.65132 0.65254 0.66595 0.67972 0.69026 0.74397 0.74834 0.76424 0.77605 0.79188 0.79353 0.80060 0.81370 0.83173 0.84757 0.85838 0.86183 0.86919 0.89077 0.90295 0.93475 0.94595 0.96175 0.98093 0.98625 0.99481 1.00717 1.02401 1.02702 1.04993 1.05608 1.07063 1.09521 1.11441 1.12492 1.13782 1.15131 1.15864 1.20404 1.20976 1.22273 1.25410 1.26908 1.30106 1.31354 1.33302 1.40330 1.45580 1.56117 1.65266 1.66929 1.69056 1.71841 1.73438 22.36287 22.39768 22.49261 22.51758 22.58180 22.60635 22.62001 22.62861 22.64613 22.66638 31.46527 41.43937 41.48077 41.51335 41.51899 41.53645 41.55133 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 O O 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 -0.450858 -0.439281 -0.333950 -0.437696 -0.415306 -0.233515 -0.342765 0.353321 -0.234821 -0.431218 -0.820499 -0.730785 0.203363 -0.457608 -0.074222 -0.469308 0.210993 0.232826 0.250040 0.216062 0.252267 0.207139 0.228747 0.246263 0.258324 0.194881 0.215599 0.278026 0.320917 0.260272 0.374735 0.249617 0.221275 0.342971 0.372216 0.381978 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N C C C C C C C C C C -0.076123 -0.096310 -0.333950 -0.065480 -0.033327 -0.233515 -0.021848 0.353321 -0.001995 0.034883 -0.132347 -0.031318 0.203363 0.036017 0.186050 0.001585 0.210993 0.00000 3.32892991e-01 -5.96509040e-02 2.22951202e+00 1.57802419e+02 3.94425911e+00 1.24717613e+02 -2.45200990e+00 -3.32716854e+00 1.20980964e+02 -12.4115 -5.4990 0.0010 0.0011 0.0015 6.6343 21.2235 25.6273 37.3243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7451 25.3249 37.1845 50.6995 52.9101 86.8817 98.1265 124.7747 156.0997 168.2088 180.6956 216.2660 227.9689 242.5766 260.2356 276.0687 294.9185 314.3717 326.0625 340.5366 360.9958 370.8526 395.7231 404.8906 435.5698 446.3573 505.2447 520.8523 569.4810 576.0249 594.4653 634.5500 671.5106 674.4268 713.5756 744.1442 759.1909 810.1727 853.8803 874.4420 891.4326 906.1911 922.1683 944.7644 950.1504 970.8809 983.4398 995.0955 1009.0945 1038.8017 1066.2682 1091.3203 1104.1227 1110.1047 1182.4480 1185.3326 1193.7931 1228.3871 1239.3820 1253.5405 1264.0167 1272.0871 1289.8079 1310.7340 1326.7615 1339.3846 1347.2214 1360.5212 1365.7095 1370.0842 1379.9838 1392.3356 1425.7382 1440.0181 1445.6283 1465.9100 1466.9329 1471.2412 1492.0791 1494.8670 1512.1161 1593.3665 1669.8058 2960.2402 2966.3877 2980.7536 2983.6524 2990.8128 3003.3004 3034.2247 3046.9453 3073.3426 3073.5507 3076.9080 3092.6476 3093.7914 3102.8168 3284.4758 3419.5255 3509.6343 3545.1221 3576.7913 5.0378 6.3787 5.2478 5.6476 4.7748 4.3945 3.8841 3.8242 6.4561 5.5791 4.7894 4.4809 3.9236 1.0350 1.4641 2.5658 1.7911 1.2593 3.2086 2.9452 3.9998 2.6743 2.9807 2.8781 3.7375 2.7264 1.1895 2.8668 2.7503 1.3246 2.4522 4.1441 2.2059 2.4416 1.2371 3.2793 3.9355 3.7349 2.9817 2.3980 3.7976 1.7797 2.1754 1.3849 3.1255 2.0618 4.8886 2.5109 1.9349 2.4999 2.7622 2.7051 2.7074 1.4087 2.0220 1.2558 2.1639 1.3180 1.2674 1.8624 1.7756 1.4093 1.4841 1.6183 1.5161 1.2126 1.3568 1.4142 1.2061 1.1969 1.2807 1.2088 1.1193 1.1878 1.1154 1.0489 1.0728 1.0560 1.0649 1.0730 1.8390 5.0959 8.6342 1.0388 1.0656 1.0498 1.0714 1.0642 1.0610 1.0858 1.0983 1.0974 1.1023 1.0976 1.0962 1.0958 1.1002 1.0669 1.0646 1.0638 1.0780 1.0665 0.0013 0.0024 0.0043 0.0086 0.0079 0.0195 0.0220 0.0351 0.0927 0.0930 0.0921 0.1235 0.1201 0.0359 0.0584 0.1152 0.0918 0.0733 0.2010 0.2012 0.3071 0.2167 0.2750 0.2780 0.4178 0.3200 0.1789 0.4582 0.5255 0.2590 0.5106 0.9831 0.5860 0.6543 0.3711 1.0699 1.3365 1.4444 1.2809 1.0803 1.7780 0.8611 1.0899 0.7283 1.6625 1.1451 2.7857 1.4649 1.1608 1.5894 1.8503 1.8982 1.9447 1.0228 1.6657 1.0396 1.8170 1.1717 1.1470 1.7242 1.6714 1.3436 1.4547 1.6381 1.5725 1.2817 1.4509 1.5423 1.3254 1.3237 1.4369 1.3806 1.3405 1.4512 1.3733 1.3280 1.3602 1.3468 1.3968 1.4127 2.4774 7.6225 14.1841 5.3636 5.5245 5.4957 5.6194 5.6085 5.6385 5.8895 6.0076 6.1070 6.1352 6.1223 6.1773 6.1798 6.2409 6.7810 7.3342 7.7202 7.9822 8.0389 0.8327 1.1959 4.4365 1.5062 0.8688 0.2055 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