Gaussian 09 GINC-KIMIK2019 CBGUSER 000274127 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.1669999999998 0 1 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7032.inp" -scrdir="/scratch/" chk=000274127.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000274127 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 18 19 19 21 21 12 13 17 32 18 33 20 34 22 23 35 23 9 10 11 12 15 13 16 14 24 25 17 18 23 26 27 19 28 21 29 20 22 20 30 22 31 1.3844 1.4065 1.3714 0.9961 1.3653 0.9948 1.3623 0.9958 1.2069 1.3727 0.9968 1.2095 1.4589 1.3661 1.5054 1.4128 1.4096 1.4592 1.4649 1.5324 1.1124 1.1169 1.4087 1.3595 1.501 1.1142 1.1161 1.3893 1.0992 1.3428 1.0935 1.4143 1.5027 1.4071 1.0883 1.486 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 18 20 23 9 9 10 8 8 12 8 8 13 8 8 8 14 14 24 1 1 9 1 1 10 11 11 11 23 23 26 9 9 19 10 10 21 2 2 12 3 3 13 15 15 20 4 4 17 16 16 22 5 5 18 6 6 7 1 2 3 4 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 32 33 34 35 10 11 11 12 15 15 13 16 16 14 24 25 24 25 25 9 17 17 10 18 18 23 26 27 26 27 27 19 28 28 21 29 29 12 20 20 13 22 22 20 30 30 17 19 19 22 31 31 18 21 21 7 14 14 117.2022 110.3023 110.835 111.5893 112.9669 118.8962 119.2816 121.8216 118.3367 124.1293 117.5337 120.6989 124.532 114.769 111.8862 110.055 110.8658 109.7151 109.8945 104.146 123.8813 113.7127 122.4059 120.9365 115.036 124.0273 111.8653 110.5127 111.3855 108.4058 109.7903 104.5959 121.4836 119.4918 119.0206 122.744 116.6899 120.5659 124.5754 117.369 118.055 125.8796 112.8453 121.274 120.1164 119.9277 119.9555 116.1236 123.4749 120.4014 123.5839 122.3648 114.0513 123.3859 123.0557 113.5584 120.1128 109.6363 130.2401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 32 32 33 33 34 34 35 35 10 10 11 11 9 9 11 11 9 9 9 10 10 10 8 8 15 15 8 8 12 12 8 8 16 16 8 8 13 13 8 8 8 24 24 24 25 25 25 1 1 9 9 1 1 10 10 11 11 26 26 27 27 9 9 28 28 10 10 29 29 2 2 12 12 3 3 13 13 15 15 30 30 16 16 31 31 1 1 1 1 2 2 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 12 12 13 13 17 17 18 18 20 20 23 23 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 9 17 10 18 12 20 13 22 17 19 7 14 12 15 12 15 13 16 13 16 14 24 25 14 24 25 1 17 1 17 19 28 19 28 1 18 1 18 21 29 21 29 23 26 27 23 26 27 23 26 27 2 20 2 20 3 22 3 22 6 7 6 7 6 7 20 30 20 30 22 31 22 31 4 19 4 19 5 21 5 21 4 17 4 17 5 18 5 18 -0.97 179.1451 2.4286 -177.4293 2.3333 -177.9614 2.0152 -178.3716 -179.5978 0.321 -0.5206 -179.4402 1.1281 -179.0509 -178.5898 1.2312 0.2985 -179.8379 -179.9911 -0.1275 -98.9911 138.7557 24.0736 81.2996 -40.9537 -155.6357 -0.8108 179.0644 179.3563 -0.7685 -179.3428 1.3861 0.4795 -178.7916 -2.1526 177.692 177.9711 -2.1843 -178.0259 2.1196 1.8449 -178.0096 91.9898 -147.1202 -31.3051 -145.5629 -24.6729 91.1423 -31.6235 89.2666 -154.9183 0.1153 -179.5881 -179.7715 0.5251 0.2209 -179.3621 -179.632 0.785 -161.7422 19.4822 76.1528 -102.6228 -37.5503 143.6741 0.035 -179.7283 179.3095 -0.4539 -0.1289 179.9608 179.7201 -0.1902 0.2153 -179.7062 179.9403 0.0188 1.305 -178.6538 -179.0617 0.9796 179.7917 -0.2928 -0.445 179.4705 178.7294 -1.3117 -1.3536 178.6053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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= 13203 NPrTT= 69154 LenC2= 11441 LenP2D= 36919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.30D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00429 0.00990 0.01082 0.01475 0.01560 0.01648 0.01789 0.01797 0.01890 0.01897 0.01922 0.01944 0.01960 0.01963 0.01981 0.02007 0.02026 0.02072 0.02091 0.02120 0.02125 0.02147 0.02190 0.02227 0.02602 0.03741 0.04064 0.04439 0.04997 0.05422 0.05980 0.09599 0.09720 0.13112 0.13423 0.14547 0.15728 0.16000 0.16002 0.16020 0.16064 0.16150 0.16392 0.20623 0.22403 0.22491 0.22602 0.24191 0.24406 0.24594 0.24805 0.24963 0.24998 0.25000 0.25008 0.25018 0.25036 0.25206 0.25673 0.26457 0.29492 0.30720 0.31774 0.31989 0.32023 0.32295 0.32372 0.32581 0.32825 0.33571 0.34342 0.34416 0.34554 0.35018 0.35274 0.35986 0.39380 0.40637 0.42178 0.43434 0.44092 0.44614 0.45739 0.46748 0.47550 0.48215 0.48392 0.48581 0.48844 0.49798 0.50397 0.50908 0.51645 0.52420 0.55504 0.56891 0.84822 0.99145 RFO step: Lambda=-2.55966764D-07. 1 2 3 0.00130176 0.00000108 0.00000000 0.00000074 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.66124 2.69943 2.63322 1.87360 2.63550 1.87295 2.63124 1.87086 2.41682 2.63817 1.88236 2.36639 2.75890 2.65950 2.87820 2.69943 2.69561 2.74602 2.75003 2.94204 2.08515 2.08248 2.66397 2.61609 2.86948 2.09568 2.08327 2.65134 2.06359 2.60143 2.06718 2.68184 2.79331 2.68192 2.07248 2.79350 2.06992 2.07270 1.90697 1.91744 1.93453 1.91488 2.07622 2.10879 2.09818 2.07714 2.17489 2.03115 2.10931 2.16086 2.01300 1.98955 1.90166 1.93574 1.88713 1.89328 1.85082 2.13490 1.99227 2.15601 2.09554 2.01830 2.16932 1.98155 1.90749 1.95478 1.84920 1.90598 1.85781 2.11421 2.09431 2.07403 2.12574 2.07479 2.08265 2.13650 2.08095 2.06573 2.14973 2.03119 2.10227 2.11341 2.08691 2.08285 2.03824 2.15921 2.08573 2.15050 2.11926 2.01342 2.14548 2.13224 2.00545 2.13197 1.93985 2.21068 -0.00951 3.13255 0.03100 -3.11748 0.00267 -3.14010 0.00518 -3.13965 -3.13856 -0.00220 0.01168 -3.09257 0.02406 -3.12031 -3.11705 0.02177 -0.00289 3.13258 3.13822 -0.00950 -1.75175 2.42206 0.39114 1.39033 -0.71904 -2.74997 -0.01817 3.12291 3.12598 -0.01613 -3.12647 0.05377 0.01241 -3.09053 -0.02504 3.12406 3.12218 -0.01190 -3.12249 0.01738 0.01328 -3.13003 1.52942 -2.69364 -0.63930 -2.63631 -0.57618 1.47815 -0.63648 1.42364 -2.80521 0.00530 -3.13512 -3.13582 0.00695 0.00545 -3.13278 3.13984 0.00161 -2.71839 0.46261 1.47125 -1.63093 -0.52347 2.65753 -0.00002 -3.13513 3.10336 -0.03175 -0.00474 3.14070 3.13858 0.00083 0.00242 -3.13417 -3.14030 0.00629 0.00481 -3.13109 -3.13993 0.00736 3.13723 -0.00973 -0.01083 3.12540 3.14136 -0.00588 -0.00386 3.13208 -0.00001 0.00009 0.00005 0.00002 0.00005 0.00001 0.00005 0.00002 -0.00023 0.00014 0.00003 0.00000 -0.00004 -0.00002 -0.00006 0.00000 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00015 0.00009 0.00003 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0.00021 0.00030 -0.00007 -0.00031 -0.00041 -0.00065 0.00001 -0.00024 0.00035 0.00009 0.00070 0.00091 0.00069 0.00036 0.00057 0.00034 -0.00003 -0.00030 0.00020 -0.00007 0.00011 -0.00055 -0.00014 -0.00079 0.00013 -0.00048 0.00037 -0.00024 0.00013 -0.00026 -0.00012 -0.00050 -0.00103 -0.00145 -0.00116 -0.00108 -0.00150 -0.00120 -0.00092 -0.00134 -0.00104 -0.00006 0.00008 0.00019 0.00033 -0.00012 0.00004 0.00047 0.00063 0.00244 0.00254 0.00302 0.00312 0.00256 0.00266 0.00008 -0.00013 0.00073 0.00052 0.00008 -0.00009 0.00046 0.00030 0.00014 -0.00024 0.00000 -0.00039 -0.00010 -0.00047 -0.00026 -0.00062 -0.00022 0.00019 -0.00002 0.00040 -0.00008 0.00029 0.00008 0.00044 2.66121 2.69976 2.63341 1.87367 2.63568 1.87298 2.63141 1.87091 2.41645 2.63867 1.88246 2.36644 2.75878 2.65950 2.87803 2.69947 2.69554 2.74595 2.74991 2.94213 2.08507 2.08257 2.66397 2.61587 2.86941 2.09567 2.08326 2.65141 2.06364 2.60149 2.06719 2.68180 2.79362 2.68184 2.07247 2.79350 2.06992 2.07258 1.90677 1.91739 1.93446 1.91445 2.07622 2.10869 2.09827 2.07716 2.17487 2.03116 2.10937 2.16081 2.01299 1.98938 1.90179 1.93567 1.88698 1.89340 1.85098 2.13498 1.99227 2.15594 2.09552 2.01838 2.16927 1.98151 1.90709 1.95485 1.84910 1.90605 1.85823 2.11425 2.09456 2.07376 2.12585 2.07492 2.08242 2.13631 2.08106 2.06581 2.14983 2.03091 2.10243 2.11337 2.08683 2.08296 2.03823 2.15923 2.08572 2.15049 2.11900 2.01369 2.14538 2.13254 2.00525 2.13171 1.93993 2.21086 -0.00933 3.13298 0.03077 -3.11714 0.00443 -3.13849 0.00672 -3.13827 -3.13834 -0.00157 0.01190 -3.09227 0.02400 -3.12062 -3.11745 0.02111 -0.00288 3.13233 3.13857 -0.00940 -1.75105 2.42298 0.39182 1.39069 -0.71847 -2.74962 -0.01820 3.12261 3.12618 -0.01620 -3.12636 0.05323 0.01228 -3.09132 -0.02491 3.12358 3.12255 -0.01215 -3.12237 0.01712 0.01316 -3.13053 1.52839 -2.69509 -0.64046 -2.63739 -0.57769 1.47694 -0.63740 1.42230 -2.80625 0.00524 -3.13504 -3.13563 0.00728 0.00533 -3.13273 3.14030 0.00224 -2.71596 0.46515 1.47427 -1.62781 -0.52092 2.66019 0.00005 -3.13527 3.10409 -0.03122 -0.00466 3.14061 3.13904 0.00113 0.00257 -3.13442 -3.14030 0.00590 0.00470 -3.13155 -3.14019 0.00674 3.13700 -0.00954 -0.01085 3.12579 3.14129 -0.00560 -0.00378 3.13252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000027 0.008170 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.829834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 18 19 19 21 21 12 13 17 32 18 33 20 34 22 23 35 23 9 10 11 12 15 13 16 14 24 25 17 18 23 26 27 19 28 21 29 20 22 20 30 22 31 1.4083 1.4285 1.3934 0.9915 1.3946 0.9911 1.3924 0.99 1.2789 1.3961 0.9961 1.2522 1.4599 1.4073 1.5231 1.4285 1.4265 1.4531 1.4553 1.5569 1.1034 1.102 1.4097 1.3844 1.5185 1.109 1.1024 1.403 1.092 1.3766 1.0939 1.4192 1.4782 1.4192 1.0967 1.4783 1.0954 -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 = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 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 12 17 18 20 23 9 9 10 8 8 12 8 8 13 8 8 8 14 14 24 1 1 9 1 1 10 11 11 11 23 23 26 9 9 19 10 10 21 2 2 12 3 3 13 15 15 20 4 4 17 16 16 22 5 5 18 6 6 7 1 2 3 4 6 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 32 33 34 35 10 11 11 12 15 15 13 16 16 14 24 25 24 25 25 9 17 17 10 18 18 23 26 27 26 27 27 19 28 28 21 29 29 12 20 20 13 22 22 20 30 30 17 19 19 22 31 31 18 21 21 7 14 14 118.7568 109.2614 109.8611 110.8402 109.7144 118.9586 120.8245 120.2169 119.0114 124.612 116.3765 120.8544 123.8083 115.3364 113.9928 108.957 110.9097 108.1246 108.4768 106.0443 122.3208 114.1489 123.5304 120.0658 115.6402 124.2927 113.5345 109.2914 112.0005 105.9514 109.2045 106.4448 121.1355 119.9953 118.833 121.7958 118.877 119.3271 122.4127 119.2295 118.3578 123.1704 116.3784 120.4509 121.0892 119.5712 119.3386 116.7825 123.7134 119.5035 123.2147 121.4246 115.3603 122.9269 122.1682 114.9041 122.1527 111.1454 126.6626 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 12 12 32 32 33 33 34 34 35 35 10 10 11 11 9 9 11 11 9 9 9 10 10 10 8 8 15 15 8 8 12 12 8 8 16 16 8 8 13 13 8 8 8 24 24 24 25 25 25 1 1 9 9 1 1 10 10 11 11 26 26 27 27 9 9 28 28 10 10 29 29 2 2 12 12 3 3 13 13 15 15 30 30 16 16 31 1 1 1 1 2 2 3 3 4 4 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 12 12 13 13 17 17 18 18 20 20 23 23 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 9 17 10 18 12 20 13 22 17 19 7 14 12 15 12 15 13 16 13 16 14 24 25 14 24 25 1 17 1 17 19 28 19 28 1 18 1 18 21 29 21 29 23 26 27 23 26 27 23 26 27 2 20 2 20 3 22 3 22 6 7 6 7 6 7 20 30 20 30 22 31 22 31 4 19 4 19 5 21 5 21 4 17 4 17 5 18 5 -0.5447 179.482 1.776 -178.6182 0.1532 -179.9143 0.2971 -179.8884 -179.8264 -0.126 0.6695 -177.191 1.3787 -178.7806 -178.5936 1.2471 -0.1656 179.4834 179.8069 -0.5442 -100.3681 138.774 22.4104 79.6599 -41.198 -157.5615 -1.0411 178.9296 179.1052 -0.9241 -179.1333 3.0809 0.7113 -177.0745 -1.4348 178.9954 178.888 -0.6819 -178.9058 0.9959 0.7608 -179.3375 87.6295 -154.3339 -36.6294 -151.0495 -33.013 84.6915 -36.4679 81.5687 -160.7268 0.3039 -179.6292 -179.669 0.3979 0.3124 -179.4948 179.8995 0.0923 -155.7525 26.5057 84.2962 -93.4456 -29.9928 152.2654 -0.0014 -179.63 177.8096 -1.8189 -0.2713 179.9491 179.8274 0.0478 0.1388 -179.5749 -179.9259 0.3604 0.2754 -179.3981 -179.9047 0.4218 179.7499 -0.5575 -0.6207 179.072 179.9867 -0.3371 -0.2214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1669999999998 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.747192 0.000000 2.760048 4.717987 0.000000 4.694277 2.644583 7.163077 0.000000 4.723069 7.198934 2.708613 9.412215 0.000000 6.419024 7.763295 8.196419 7.587749 8.427830 0.000000 5.989361 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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 1.13219 0.85949 0.93250 0.90791 1.16703 1.02223 1.28550 0.36287 0.22494 0.46203 1.13229 0.85943 0.95100 0.89314 1.00140 1.16848 1.29238 0.22585 0.36218 0.49605 1.13230 0.85940 0.95252 0.89150 1.11199 1.06458 1.28474 0.34195 0.24370 0.49099 1.13227 0.85944 0.95061 0.88823 1.17426 0.99878 1.29444 0.36072 0.21816 0.50112 1.13244 0.85921 0.97508 0.83531 1.16283 1.24340 1.00075 0.28116 0.32764 0.34043 1.13231 0.85942 0.95169 0.87458 1.18103 1.20731 1.07760 0.41308 0.42410 0.28464 1.13244 0.85923 0.97228 0.83497 1.10822 1.07618 1.23109 0.36816 0.23188 0.40648 1.17436 0.81370 0.75438 0.39799 0.91347 0.91876 0.75925 -0.13197 -0.10525 0.18747 1.17422 0.81381 0.74530 0.44527 0.89908 0.92135 0.83701 -0.24133 -0.11700 0.20365 1.17424 0.81377 0.74594 0.48488 0.89761 0.92646 0.82243 -0.17308 -0.14040 0.17559 1.17418 0.81418 0.71204 0.72317 0.87625 0.93632 0.88599 0.11665 0.24822 0.13509 1.17427 0.81376 0.76030 0.32382 0.84272 0.86820 0.87207 0.07046 -0.02360 0.20094 1.17427 0.81376 0.75807 0.29507 0.95759 0.72432 0.90656 0.00495 0.03478 0.21258 1.17422 0.81417 0.72709 0.64420 0.89859 0.89004 0.90640 0.15622 0.14897 0.12709 1.17431 0.81394 0.74882 0.57504 0.94394 0.91773 0.77694 0.11900 0.07595 0.22885 1.17434 0.81394 0.75183 0.53271 0.94209 0.90314 0.78851 0.13726 0.04108 0.23912 1.17424 0.81392 0.76084 0.30638 0.80295 0.93006 0.86503 0.02287 0.16769 0.19465 1.17428 0.81385 0.75878 0.36808 0.80513 0.93366 0.84517 0.07096 0.11172 0.19980 1.17426 0.81408 0.74028 0.54865 0.89807 0.93925 0.82404 0.08305 0.19212 0.25829 1.17436 0.81391 0.77382 0.31760 0.95157 0.78049 0.83326 0.00496 -0.01602 0.18615 1.17440 0.81393 0.75447 0.56941 0.89874 0.95331 0.76585 0.03018 0.16759 0.21914 1.17445 0.81384 0.78509 0.33194 0.88653 0.89597 0.75901 0.06361 0.13327 0.15673 1.17461 0.81394 0.81273 0.20079 0.79640 0.87111 0.79153 0.14650 0.11745 0.08087 0.51011 0.24297 0.50598 0.23538 0.50249 0.22972 0.50032 0.22065 0.50671 0.22308 0.51838 0.24817 0.51578 0.24751 0.51247 0.23614 0.47569 0.15219 0.47972 0.16110 0.47885 0.15393 0.46991 0.14812 -7.5061 3.5913 -1.1147 8.3953 -139.5375 -135.1347 -130.5392 15.0760 -5.7616 5.7651 -4.4670 -0.0642 4.5313 15.0760 -5.7616 5.7651 -81.3347 69.0188 -13.9608 -146.1208 80.5532 11.1575 -14.1707 -3.7325 -51.7272 6.5949 -4514.5292 -4331.8644 -445.8190 815.3385 -274.6614 207.4209 38.9131 -71.3995 79.3601 -1832.5523 -712.8230 -904.8568 153.8162 -36.8112 105.3420 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 0 304.1669999999998 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734920 0.000000 2.768185 4.661720 0.000000 4.758680 2.727154 7.205720 0.000000 4.804796 7.241066 2.798519 9.556325 0.000000 6.442509 7.859207 8.209451 7.789919 8.452617 0.000000 6.094128 7.137079 8.389743 6.523470 9.018817 2.319006 0.000000 2.890857 4.943744 4.931475 5.721599 5.638695 4.365987 3.759521 0.000000 2.484935 3.778922 5.092343 4.264761 6.447883 4.790663 3.817851 1.459946 0.000000 2.496402 5.077229 3.795402 6.459620 4.231923 5.117349 4.994271 1.407348 2.470162 0.000000 4.413839 6.333055 6.309376 6.693047 6.564033 3.756476 2.969815 1.523075 2.594224 2.541245 0.000000 1.408270 2.456584 4.176142 3.680444 6.066379 5.840607 5.108626 2.488947 1.428479 2.834353 3.891222 0.000000 1.428478 4.162606 2.444225 6.065996 3.661164 6.114427 6.043175 2.487943 2.859629 1.453129 3.885011 2.441185 0.000000 5.253743 7.171862 6.956828 7.470977 6.967070 2.405023 2.478827 2.583010 3.559663 3.329553 1.556859 4.790914 4.643761 0.000000 3.743783 4.236140 6.450813 3.751592 7.870093 4.739369 3.207370 2.555789 1.426456 3.807515 3.053692 2.426079 4.282250 3.886951 0.000000 3.781863 6.461241 4.254909 7.912893 3.671397 5.418204 5.637584 2.525377 3.838287 1.455254 2.985542 4.285637 2.457482 3.469069 5.076019 0.000000 2.365352 1.393440 4.915879 2.394498 7.167716 6.695596 5.796236 3.809165 2.500509 4.241579 5.093042 1.409714 3.685837 5.953149 2.842831 5.689673 0.000000 2.380856 4.893947 1.394647 7.134171 2.424000 7.116920 7.305363 3.776551 4.241565 2.508965 5.050051 3.671483 1.384373 5.683490 5.661167 2.861048 4.744048 0.000000 4.193273 3.720219 6.957645 2.479221 8.749837 5.729477 4.173351 3.828713 2.464333 4.931959 4.456348 2.787696 5.089765 5.224204 1.403031 6.295523 2.451940 6.409065 0.000000 3.673655 2.426317 6.316048 1.392390 8.459610 6.643657 5.396990 4.331646 2.873447 5.121466 5.317635 2.429370 4.867469 6.131289 2.457450 6.567934 1.419171 6.042238 1.419213 0.000000 4.234085 6.965843 3.756207 8.766255 2.415370 6.501638 6.950949 3.775656 4.942825 2.474658 4.362093 5.085895 2.806137 4.735253 6.273359 1.376620 6.430733 2.492080 7.400177 7.483635 0.000000 3.759730 6.359260 2.441684 8.508144 1.278928 7.352581 7.781943 4.359813 5.199614 2.953146 5.318131 4.924370 2.485070 5.789135 6.616414 2.511927 6.114480 1.478154 7.543718 7.345754 1.478256 0.000000 5.795102 7.230853 7.800369 7.067826 8.156440 1.396060 1.252238 3.384725 3.817791 4.384206 2.572443 5.057158 5.505564 1.518463 3.668885 4.817982 5.959068 6.650440 4.801319 5.846239 6.065907 6.965009 0.000000 4.878780 7.001639 6.442293 7.533463 6.327862 4.557867 3.895925 2.151555 3.397615 2.713904 1.103416 4.567923 4.124461 2.170284 3.973080 2.706511 5.832576 5.117497 5.355183 6.158200 4.020886 5.143216 3.446011 0.000000 4.913837 6.445185 7.081205 6.375078 7.550741 4.010238 2.554397 2.175365 2.710097 3.426627 1.102000 4.115903 4.641938 2.173860 2.650356 4.024245 5.115758 5.896510 3.994734 5.060090 5.396229 6.292120 2.646228 1.761837 0.000000 6.235534 8.229262 7.779179 8.477077 7.467040 2.823220 2.980691 3.481659 4.553003 4.111510 2.189624 5.818092 5.505054 1.108986 4.807226 3.927277 6.998866 6.449193 6.156235 7.140149 5.126749 6.351626 2.112145 2.343379 2.651680 0.000000 5.001005 7.106908 6.374702 7.733841 6.227042 2.473453 3.294648 2.720646 3.788949 3.036882 2.219244 4.790448 4.241800 1.102418 4.397820 2.999206 6.015877 5.112570 5.684782 6.396049 4.099959 5.112370 2.149963 2.701213 3.087441 1.771263 0.000000 4.656109 5.327040 7.270937 4.628976 8.408222 4.242907 2.352014 2.813893 2.187404 4.203676 2.721540 3.427282 4.966645 3.415758 1.092007 5.275004 3.933984 6.346526 2.153771 3.435808 6.576077 7.132828 3.036384 3.653897 2.028079 4.193374 4.150469 0.000000 4.683885 7.272930 5.348688 8.452676 4.550087 5.059376 5.281623 2.774737 4.222296 2.202713 2.628169 4.957361 3.456346 2.938962 5.264085 1.093902 6.363106 3.954938 6.590380 7.072635 2.137021 3.494028 4.420950 2.106763 3.664537 3.125275 2.607061 5.235724 0.000000 5.289593 4.600549 8.052828 2.736898 9.821473 6.041849 4.269473 4.717487 3.452829 5.915907 5.097525 3.884354 6.165535 5.765120 2.165639 7.229631 3.442750 7.496147 1.096708 2.177653 8.390261 8.603336 5.126088 6.003315 4.455459 6.613287 6.342231 2.471079 7.424447 0.000000 5.328077 8.058165 4.616584 9.845268 2.629955 6.997591 7.600332 4.681293 5.939603 3.476212 5.020570 6.165516 3.900696 5.240043 7.223039 2.160378 7.520098 3.469191 8.403810 8.549172 1.095353 2.184510 6.641506 4.524239 6.065512 5.429581 4.579422 7.430272 2.483572 9.365946 0.000000 2.221126 0.991465 3.725694 3.708838 6.381003 7.975015 7.454063 4.849235 3.914492 4.705705 6.327029 2.489137 3.584923 7.158594 4.667675 5.998264 1.958613 4.105508 4.409901 3.248559 6.334817 5.583454 7.390599 6.902395 6.594593 8.201252 6.972615 5.746478 6.901482 5.377270 7.412446 0.000000 2.271090 3.736160 0.991124 6.351047 3.778228 8.191996 8.211097 4.869090 4.741780 3.949906 6.340218 3.624535 2.499107 7.051578 6.010871 4.708123 4.144405 1.966365 6.343407 5.562182 4.457144 3.285498 7.743466 6.601194 7.000069 7.957457 6.554418 6.921454 5.787276 7.426668 5.406021 2.775509 0.000000 5.590377 3.712479 8.124462 0.990017 10.393717 7.898411 6.462751 6.187302 4.735473 7.075115 6.981009 4.400672 6.832899 7.711648 3.938508 8.512454 3.238747 7.970423 2.545156 1.974770 9.456196 9.303972 7.159643 7.851626 6.525524 8.670839 8.079651 4.641570 8.957412 2.379672 10.518168 4.689195 7.293997 0.000000 7.018581 8.139980 8.919481 7.786683 9.335455 0.996103 2.401643 5.076177 5.274363 5.930628 4.504381 6.291434 6.848781 3.276509 4.992948 6.348046 6.977470 7.895732 5.800923 6.755174 7.442530 8.229617 1.969621 5.370897 4.575544 3.665510 3.447137 4.455082 6.021644 5.957113 7.971827 8.353912 8.822528 7.793301 0.000000 0.2828559 0.2182936 0.1322731 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= 244 244 244 244 244 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 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= 13203 NPrTT= 69154 LenC2= 11398 LenP2D= 36666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.48D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1141.60043193757 -1141.61173805795 -0.011306120384 -1141.28433944862 0.327398609337 -1141.66789782108 -0.383558372467 -1141.94845174289 -0.280553921809 -1142.00876678642 -0.060315043527 -1142.03515047260 -0.026383686177 -1142.04001533228 -0.004864859685 -1142.04081560502 -0.000800272741 -1142.04098000068 -0.000164395661 -1142.04100166732 -0.000021666634 -1142.04100616509 -0.000004497776 -1142.04104377696 -0.000037611864 -1142.04103917017 0.000004606786 -1142.04104434081 -0.000005170638 -1142.04104431563 0.000000025180 -1142.04104440401 -0.000000088379 -1142.04104440958 -0.000000005573 -1142.04104441002 -0.000000000441 -1142.04104441006 -0.000000000036 -1142.04104441002 0.000000000039 -1142.04104441 21 1.138020540456e+03 -6.465463072167e+03 2.288899749158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95311707e+00 1.41292304e+00 -4.38574590e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006016279 0.002000122 0.001819568 0.020584450 -0.002224169 0.005097469 0.017824723 0.018168937 0.006955002 0.000269333 0.028154782 0.002047945 0.073298834 -0.056254355 0.021910667 -0.004849343 -0.012785745 0.027002137 -0.016364751 0.053580835 -0.037364640 -0.016693498 0.020944057 -0.009563607 0.000408447 -0.010102242 -0.000271983 0.027444444 -0.021710969 0.005870056 -0.002380526 -0.001755556 -0.019970918 0.001496302 0.022486821 0.002389550 -0.009425801 -0.005613785 -0.002676388 0.003033220 -0.014175350 0.000584168 -0.014705639 -0.004944441 -0.006670724 -0.027061876 0.023064485 -0.007256862 -0.015153223 -0.003296196 -0.004506507 0.000323262 -0.032564670 -0.001911710 -0.000392189 0.001825006 0.000070245 -0.001772968 -0.011252693 -0.001003893 0.023105030 -0.017667471 0.006272746 -0.074017844 0.060045144 -0.021586421 0.007909857 -0.040585891 0.028352145 0.000518928 0.002530461 0.004974453 0.003581543 -0.006440306 0.005759939 -0.000732422 0.004960084 0.001271932 -0.005644366 0.004426641 -0.004371344 0.005034179 0.003235423 0.002334929 -0.000368576 -0.002166770 0.000105250 -0.003721624 0.003991299 -0.000839309 -0.001625692 -0.002655440 -0.000740998 -0.003257917 0.003309232 -0.000299395 0.000928144 -0.003331517 -0.000091655 0.004774506 -0.003150125 0.001032962 0.001616775 -0.000045640 -0.004724806 0.074017844 0.018592049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1142.06071034450 -1142.06078284213 -0.000072497625 -1142.06078179156 0.000001050570 -1142.06088022100 -0.000098429447 -1142.06087802420 0.000002196805 -1142.06088062539 -0.000002601194 -1142.06088034730 0.000000278090 -1142.06088077058 -0.000000423279 -1142.06088077312 -0.000000002542 -1142.06088077382 -0.000000000700 -1142.06088077401 -0.000000000185 -1142.06088077397 0.000000000037 -1142.06088077 12 1.136930208842e+03 -6.417472977141e+03 2.265419503830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 V V V V V V V V V V -18.855541 -18.834377 -18.821216 -18.813292 -18.800221 -18.792173 -18.730979 -10.063845 -10.003416 -10.001229 -9.994854 -9.990781 -9.975043 -9.973344 -9.963231 -9.952214 -9.951802 -9.947066 -9.938584 -9.935859 -9.932085 -9.931991 -9.919520 -1.041665 -1.036802 -1.006458 -0.989018 -0.979652 -0.961182 -0.918973 -0.818398 -0.804963 -0.764031 -0.733686 -0.722622 -0.696094 -0.687142 -0.656123 -0.626476 -0.610500 -0.583248 -0.567318 -0.565808 -0.545399 -0.522670 -0.517882 -0.497799 -0.494878 -0.469427 -0.456822 -0.456049 -0.453594 -0.438120 -0.434515 -0.428498 -0.418244 -0.404626 -0.396236 -0.391474 -0.385949 -0.381286 -0.369120 -0.364916 -0.357975 -0.350796 -0.344922 -0.341618 -0.332851 -0.332075 -0.329946 -0.326225 -0.316595 -0.312075 -0.309810 -0.302414 -0.299219 -0.259724 -0.251662 -0.237437 -0.206437 -0.187646 -0.182757 -0.127203 -0.076572 -0.059435 -0.044922 -0.035265 -0.024830 0.002720 0.012237 0.019401 0.049293 0.056994 0.070836 0.082429 0.084659 0.088656 0.094579 0.105361 0.114429 0.120636 0.125808 0.132859 0.139498 0.144093 0.148005 0.156860 0.159981 0.169409 0.182918 0.189425 0.199076 0.200384 0.203822 0.209380 0.219583 0.226749 0.232355 0.243333 0.250110 0.253858 0.264409 0.269502 0.282770 0.285937 0.287459 0.296450 0.299162 0.305733 0.322638 0.327722 0.336563 0.338596 0.341639 0.343755 0.352960 0.356339 0.358204 0.368104 0.370478 0.375907 0.380492 0.385119 0.392050 0.397887 0.399247 0.405593 0.411116 0.414310 0.429195 0.438830 0.444743 0.453501 0.466771 0.476551 0.488997 0.493043 0.505323 0.507207 0.517183 0.527466 0.538743 0.543011 0.551152 0.563078 0.571788 0.587542 0.591895 0.601653 0.608442 0.626644 0.641828 0.650544 0.652802 0.663134 0.679950 0.690092 0.692645 0.720553 0.732713 0.738143 0.749850 0.754483 0.768152 0.797501 0.802589 0.807384 0.813895 0.822697 0.836344 0.857278 0.861027 0.868723 0.892166 0.897169 0.920219 0.932558 0.949621 0.956119 0.971993 0.986903 0.995026 1.005988 1.014527 1.023680 1.030370 1.056264 1.075367 1.091261 1.097813 1.110521 1.122292 1.133514 1.147176 1.164245 1.179795 1.198906 1.211839 1.230278 1.245399 1.319558 1.383404 1.433989 1.444170 1.572089 1.680822 1.686871 1.714260 1.725952 1.755189 1.800862 22.219607 22.360363 22.426723 22.507361 22.532073 22.549256 22.572464 22.577182 22.588849 22.630545 22.661162 22.676166 22.688937 22.742977 22.764471 22.790162 41.430999 41.487636 41.502994 41.511976 41.517091 41.522921 41.581023 29.115900 29.115933 29.116515 29.116692 29.116690 29.117028 29.117508 15.958037 15.953508 15.955771 15.954011 15.953684 15.955640 15.953967 15.954586 15.952601 15.952848 15.955910 15.956383 15.954161 15.953741 15.953874 15.953840 2.513510 2.491889 2.547227 2.642074 2.616500 2.854524 2.629790 1.590896 1.624339 1.552905 1.638090 1.785552 1.774569 1.811518 1.664229 1.685482 1.771281 1.727002 1.789061 1.690139 1.788145 1.670237 1.638891 1.717986 1.478884 1.674146 1.391963 1.645196 1.583454 1.962567 1.462964 1.479186 1.547455 1.750271 1.322509 1.662715 1.462601 1.602019 1.756059 1.564102 1.673200 1.796393 1.897380 2.140453 1.998024 1.913724 2.102726 1.593116 1.952751 2.065348 1.738571 1.820122 2.341860 2.426431 1.523699 1.592169 1.886531 2.403673 1.948179 1.757672 2.253185 1.698999 1.790085 1.679566 1.937424 1.882470 1.530610 1.599670 1.896841 2.038883 1.666665 1.660630 1.599421 1.573126 1.674714 1.829334 1.762176 1.921618 2.119706 1.985749 1.669571 1.633044 1.871544 1.898374 1.692777 1.481164 2.083172 1.422686 1.691640 1.892122 2.070564 1.349288 1.749235 1.275064 1.569933 1.736964 1.898895 1.474979 1.438068 1.429015 1.785891 1.541349 1.792799 1.453122 1.516608 1.871496 1.585811 1.484753 2.082351 1.612441 2.082376 2.278728 2.327244 2.022434 1.844398 1.926845 2.385267 1.968451 1.966568 1.833799 2.237389 1.988214 2.082986 1.851026 1.900564 1.978950 2.215446 1.763312 2.217870 1.974449 2.285703 2.210177 2.470064 2.273937 1.949805 2.058267 2.567496 1.919107 2.683325 1.968476 2.133986 2.712179 2.115139 2.796832 2.573500 2.756006 2.328776 2.442509 2.535552 2.733626 2.521662 2.618694 2.547339 2.544091 2.625194 2.670336 2.672491 2.652165 2.408580 2.586005 2.457032 2.729034 2.403177 2.581710 2.747221 2.633963 2.540590 2.727668 2.571994 2.848915 2.652696 2.732794 2.759601 2.527135 2.772922 2.788835 2.755754 2.865777 2.779450 2.854360 2.788165 2.858277 2.871461 2.861851 2.981940 2.950095 2.821888 2.772765 2.836539 2.746877 2.983120 2.985757 3.108617 2.905655 2.742007 3.061509 2.986918 3.175195 2.863565 2.919801 2.856961 4.759947 5.155848 5.178700 5.134569 5.111130 5.094436 5.399771 57.410774 57.403596 57.408422 57.414194 57.405235 57.405640 57.406631 57.395757 57.399742 57.380394 57.404446 57.400557 57.405009 57.397195 57.387147 57.388604 105.854635 105.845210 105.845048 105.842856 105.844449 105.841677 105.841888 1.136930208842D+03 PT4939S 2018-03-12T15:57:19.000+01:00 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.356696 -0.382184 -0.373676 -0.378051 -0.158239 -0.405762 -0.220921 0.317838 0.318640 0.272545 -0.622114 0.097062 0.118042 -0.486982 -0.374507 -0.324021 -0.038610 -0.081419 -0.472078 0.179901 -0.347023 -0.000425 0.194055 0.246915 0.258633 0.267794 0.279025 0.270205 0.233451 0.236710 0.251394 0.372126 0.359183 0.367225 0.381962 0.00000 -18.79217 -18.73098 -10.06384 -10.00342 -10.00123 -9.99485 -9.99078 -9.97504 -9.97334 -9.96323 -9.95221 -9.95180 -9.94707 -9.93858 -9.93586 -9.93209 -9.93199 -9.91952 -1.04167 -1.03680 -1.00646 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0.51022 0.23705 0.47814 0.14953 0.48242 0.15870 0.48236 0.15124 0.47159 0.14472 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.379001 -0.389102 -0.379027 -0.382785 -0.214537 -0.402605 -0.249633 0.294096 0.314006 0.298512 -0.600434 0.096980 0.102224 -0.475312 -0.398853 -0.345977 -0.006210 -0.042133 -0.418568 0.169441 -0.340568 0.023310 0.205429 0.244754 0.262244 0.260538 0.277214 0.274346 0.235665 0.231943 0.252730 0.372329 0.358882 0.366408 0.383693 0.00000 -3.29115130e+00 1.53786180e+00 -5.39145090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.3653 3.9089 -1.3704 9.3346 -143.9465 -135.8819 -130.9809 16.8562 -6.3416 5.5937 -7.0101 1.0545 5.9555 16.8562 -6.3416 5.5937 -96.5957 80.5055 -15.5939 -160.6212 80.5197 9.4046 -18.0451 -3.1637 -56.4101 8.8132 -4717.7020 -4447.6153 -465.0358 844.9632 -294.2229 197.7957 48.5796 -76.2490 100.8480 -1915.6267 -727.2106 -933.9954 156.0141 -32.6567 100.7246 0 -1142.0608808 6.077E-9 5.422E-5 -5.211813,0.7840215,4.4277915,12.5321506,-4.7147874,4.1587652 C01 [X(C16H12O7)] -3.2911513 1.5378618 -0.5391451 @ 0.000010568 0.000104221 0.000014105 0.000030717 0.000030229 0.000050881 0.000065515 -0.000009651 -0.000019278 0.000029839 0.000041319 0.000000811 -0.000160847 0.000159228 -0.000042633 -0.000014087 -0.000059086 0.000138093 -0.000012716 0.000007554 0.000036514 -0.000018857 -0.000015550 -0.000016669 -0.000021419 -0.000004026 0.000009758 0.000005869 -0.000002971 -0.000006857 0.000052424 -0.000001849 -0.000047847 0.000019288 -0.000029733 0.000030670 0.000041180 -0.000117532 -0.000033405 -0.000019081 -0.000027420 0.000059155 0.000015988 -0.000058327 0.000038817 -0.000009793 0.000058555 -0.000011846 -0.000069186 0.000006411 -0.000044661 -0.000137262 0.000085279 -0.000000012 0.000012190 0.000036989 0.000002832 -0.000025583 -0.000069682 0.000001943 0.000041518 -0.000000468 0.000017713 0.000180457 -0.000218303 0.000024179 0.000074974 0.000020290 -0.000180468 -0.000005352 0.000011598 0.000021115 -0.000003360 0.000024079 -0.000012740 0.000003237 0.000014263 -0.000014679 0.000005637 0.000000387 0.000008979 -0.000018816 0.000014198 -0.000027290 -0.000000295 -0.000014163 0.000013006 -0.000007621 -0.000009002 0.000001335 -0.000022130 0.000003285 -0.000011852 0.000012528 -0.000019134 -0.000027406 -0.000013411 0.000010332 0.000025459 -0.000019481 0.000005985 0.000007480 -0.000022629 0.000022693 -0.000005204 304.1669999999998 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000274127 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7776.inp" -scrdir="/scratch/" chk=000274127-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 000274127 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000208 0.000064 0.025990 0.006660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.980639e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1873.0623921008 254 600 254 82 82 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 0 304.1669999999998 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.734920 0.000000 2.768185 4.661721 0.000000 4.758679 2.727154 7.205721 0.000000 4.804797 7.241066 2.798518 9.556325 0.000000 6.442508 7.859207 8.209451 7.789918 8.452617 0.000000 6.094128 7.137080 8.389743 6.523469 9.018817 2.319005 0.000000 2.890856 4.943744 4.931474 5.721598 5.638695 4.365987 3.759521 0.000000 2.484935 3.778923 5.092343 4.264761 6.447883 4.790662 3.817851 1.459945 0.000000 2.496402 5.077230 3.795402 6.459620 4.231923 5.117349 4.994271 1.407348 2.470163 0.000000 4.413838 6.333055 6.309376 6.693046 6.564034 3.756476 2.969815 1.523076 2.594224 2.541245 0.000000 1.408270 2.456585 4.176143 3.680443 6.066380 5.840607 5.108626 2.488946 1.428478 2.834353 3.891222 0.000000 1.428478 4.162607 2.444225 6.065996 3.661164 6.114427 6.043175 2.487943 2.859630 1.453129 3.885011 2.441186 0.000000 5.253743 7.171863 6.956828 7.470976 6.967070 2.405023 2.478827 2.583011 3.559663 3.329553 1.556859 4.790914 4.643761 0.000000 3.743782 4.236140 6.450813 3.751592 7.870093 4.739369 3.207370 2.555789 1.426455 3.807515 3.053692 2.426079 4.282250 3.886951 0.000000 3.781862 6.461241 4.254909 7.912893 3.671397 5.418204 5.637583 2.525377 3.838287 1.455254 2.985541 4.285637 2.457482 3.469069 5.076019 0.000000 2.365352 1.393441 4.915880 2.394498 7.167717 6.695595 5.796236 3.809165 2.500509 4.241579 5.093042 1.409714 3.685837 5.953149 2.842831 5.689673 0.000000 2.380856 4.893946 1.394647 7.134171 2.424000 7.116919 7.305362 3.776550 4.241565 2.508965 5.050050 3.671483 1.384372 5.683490 5.661166 2.861048 4.744048 0.000000 4.193272 3.720219 6.957646 2.479220 8.749837 5.729477 4.173352 3.828714 2.464333 4.931959 4.456349 2.787696 5.089765 5.224204 1.403032 6.295523 2.451940 6.409065 0.000000 3.673655 2.426317 6.316049 1.392389 8.459610 6.643657 5.396990 4.331646 2.873447 5.121466 5.317635 2.429370 4.867469 6.131290 2.457451 6.567934 1.419171 6.042238 1.419213 0.000000 4.234086 6.965844 3.756206 8.766255 2.415370 6.501639 6.950949 3.775656 4.942825 2.474658 4.362093 5.085896 2.806137 4.735253 6.273359 1.376620 6.430734 2.492081 7.400177 7.483636 0.000000 3.759731 6.359261 2.441684 8.508144 1.278928 7.352581 7.781943 4.359813 5.199614 2.953146 5.318131 4.924371 2.485070 5.789135 6.616414 2.511927 6.114481 1.478155 7.543718 7.345754 1.478255 0.000000 5.795102 7.230853 7.800369 7.067825 8.156441 1.396059 1.252238 3.384726 3.817791 4.384206 2.572444 5.057158 5.505564 1.518463 3.668886 4.817982 5.959068 6.650439 4.801319 5.846239 6.065907 6.965009 0.000000 4.878780 7.001640 6.442294 7.533463 6.327862 4.557867 3.895924 2.151556 3.397615 2.713904 1.103416 4.567923 4.124461 2.170284 3.973080 2.706511 5.832576 5.117497 5.355184 6.158201 4.020886 5.143216 3.446011 0.000000 4.913837 6.445185 7.081205 6.375077 7.550741 4.010238 2.554395 2.175365 2.710097 3.426628 1.102000 4.115902 4.641938 2.173860 2.650356 4.024245 5.115757 5.896510 3.994734 5.060090 5.396229 6.292120 2.646228 1.761837 0.000000 6.235533 8.229262 7.779178 8.477076 7.467040 2.823220 2.980691 3.481659 4.553002 4.111509 2.189624 5.818092 5.505054 1.108985 4.807226 3.927276 6.998865 6.449192 6.156235 7.140149 5.126749 6.351625 2.112145 2.343378 2.651679 0.000000 5.001005 7.106908 6.374702 7.733840 6.227042 2.473453 3.294648 2.720646 3.788949 3.036882 2.219244 4.790447 4.241800 1.102418 4.397820 2.999206 6.015877 5.112570 5.684782 6.396049 4.099960 5.112371 2.149963 2.701212 3.087440 1.771262 0.000000 4.656108 5.327041 7.270937 4.628975 8.408223 4.242907 2.352014 2.813893 2.187403 4.203676 2.721540 3.427281 4.966646 3.415758 1.092007 5.275004 3.933984 6.346525 2.153771 3.435808 6.576077 7.132828 3.036385 3.653897 2.028079 4.193374 4.150469 0.000000 4.683885 7.272930 5.348688 8.452676 4.550088 5.059377 5.281623 2.774738 4.222296 2.202713 2.628169 4.957362 3.456345 2.938962 5.264085 1.093902 6.363106 3.954938 6.590380 7.072635 2.137021 3.494028 4.420950 2.106762 3.664537 3.125275 2.607061 5.235724 0.000000 5.289593 4.600550 8.052829 2.736898 9.821474 6.041849 4.269474 4.717487 3.452829 5.915908 5.097525 3.884353 6.165536 5.765120 2.165639 7.229631 3.442750 7.496147 1.096708 2.177653 8.390262 8.603337 5.126088 6.003315 4.455459 6.613287 6.342231 2.471078 7.424447 0.000000 5.328077 8.058165 4.616584 9.845268 2.629955 6.997591 7.600332 4.681293 5.939603 3.476212 5.020570 6.165516 3.900696 5.240043 7.223039 2.160378 7.520099 3.469191 8.403810 8.549172 1.095353 2.184510 6.641506 4.524239 6.065512 5.429581 4.579422 7.430273 2.483572 9.365946 0.000000 2.221126 0.991465 3.725694 3.708838 6.381003 7.975014 7.454063 4.849234 3.914492 4.705705 6.327029 2.489136 3.584923 7.158593 4.667674 5.998263 1.958613 4.105508 4.409900 3.248559 6.334817 5.583455 7.390599 6.902394 6.594593 8.201251 6.972614 5.746477 6.901482 5.377270 7.412446 0.000000 2.271090 3.736159 0.991125 6.351046 3.778229 8.191996 8.211096 4.869089 4.741780 3.949906 6.340217 3.624535 2.499107 7.051577 6.010870 4.708123 4.144405 1.966365 6.343407 5.562181 4.457144 3.285499 7.743466 6.601194 7.000068 7.957456 6.554418 6.921453 5.787276 7.426668 5.406021 2.775508 0.000000 5.590376 3.712479 8.124462 0.990017 10.393717 7.898410 6.462752 6.187302 4.735472 7.075114 6.981009 4.400671 6.832899 7.711648 3.938508 8.512453 3.238747 7.970423 2.545156 1.974769 9.456196 9.303972 7.159643 7.851626 6.525523 8.670838 8.079651 4.641570 8.957412 2.379672 10.518168 4.689195 7.293996 0.000000 7.018581 8.139980 8.919481 7.786682 9.335455 0.996103 2.401643 5.076178 5.274362 5.930628 4.504382 6.291434 6.848781 3.276510 4.992948 6.348046 6.977470 7.895731 5.800923 6.755174 7.442530 8.229617 1.969620 5.370897 4.575544 3.665510 3.447137 4.455082 6.021644 5.957113 7.971827 8.353912 8.822528 7.793300 0.000000 C16H12O7 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 0 304.1669999999998 AuxInfo=1/0/N:15,16,11,19,21,14,8,9,10,20,22,23,17,18,12,13,4,5,6,7,2,3,1/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:35OOOOO1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s1s9;s1s10;s11;s9;s10;s2s12;s3s13;s15;s4s17s19;s16;s5s18s21;s6s7s14;s11;s11;s14;s14;s15;s16;s19;s21;s2;s3;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2828559 0.2182936 0.1322731 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= 13203 NPrTT= 69154 LenC2= 11398 LenP2D= 36666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.48D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1141.59932127561 -1141.54288391756 0.056437358046 -1141.28113075218 0.261753165379 -1139.83799091038 1.443139841802 -1139.83808419799 -0.000093287611 -1138.18923819277 1.648846005217 -1140.21023120196 -2.020993009185 -1135.02628088633 5.183950315628 -1141.57399585915 -6.547714972823 -1141.53872124037 0.035274618781 -1141.97934096420 -0.440619723825 -1142.03044129273 -0.051100328537 -1142.05546736225 -0.025026069512 -1142.05989882359 -0.004431461341 -1142.06070438289 -0.000805559298 -1142.06085151325 -0.000147130369 -1142.06088806700 -0.000036553744 -1142.06089677887 -0.000008711872 -1142.06089872319 -0.000001944324 -1142.06089885517 -0.000000131975 -1142.06089892018 -0.000000065008 -1142.06089892652 -0.000000006342 -1142.06089892713 -0.000000000610 -1142.06089892728 -0.000000000146 -1142.06089892727 0.000000000004 -1142.06089892728 -0.000000000004 -1142.06089893 26 1.136930150029e+03 -6.417472857841e+03 2.265419416784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711378. 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= 32385 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= 1.41D-14 1.00D-09 XBig12= 4.15D+03 5.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.80D+03 8.06D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.47D+00 2.05D-01. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.52D-03 7.72D-03. 97 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.04D-06 8.38D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.73D-10 2.15D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.30D-14 2.19D-08. 1 vectors produced by pass 7 Test12= 1.41D-14 1.00D-09 XBig12= 1.97D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.146 -44.331 226.771 -17.971 -18.745 106.801 1323.562 -139.639 452.419 -127.508 -56.040 196.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3778S 2018-03-12T16:13:12.000+01:00 -18.85555 -18.83438 -18.82121 -18.81329 -18.80022 -18.79218 -18.73098 -10.06386 -10.00342 -10.00123 -9.99486 -9.99077 -9.97504 -9.97334 -9.96323 -9.95221 -9.95181 -9.94707 -9.93858 -9.93586 -9.93209 -9.93198 -9.91952 -1.04167 -1.03680 -1.00646 -0.98902 -0.97965 -0.96119 -0.91897 -0.81840 -0.80496 -0.76403 -0.73369 -0.72262 -0.69609 -0.68714 -0.65612 -0.62648 -0.61050 -0.58325 -0.56732 -0.56581 -0.54540 -0.52267 -0.51788 -0.49780 -0.49488 -0.46943 -0.45682 -0.45605 -0.45359 -0.43812 -0.43452 -0.42850 -0.41825 -0.40463 -0.39623 -0.39147 -0.38595 -0.38129 -0.36912 -0.36492 -0.35798 -0.35080 -0.34492 -0.34162 -0.33285 -0.33207 -0.32994 -0.32622 -0.31660 -0.31207 -0.30981 -0.30241 -0.29923 -0.25973 -0.25166 -0.23744 -0.20644 -0.18764 -0.18276 -0.12720 -0.07659 -0.05944 -0.04492 -0.03526 -0.02484 0.00272 0.01224 0.01940 0.04929 0.05699 0.07084 0.08243 0.08466 0.08866 0.09458 0.10537 0.11444 0.12062 0.12581 0.13286 0.13949 0.14409 0.14800 0.15687 0.15997 0.16939 0.18292 0.18941 0.19908 0.20038 0.20382 0.20936 0.21958 0.22676 0.23234 0.24331 0.25012 0.25380 0.26442 0.26950 0.28274 0.28592 0.28745 0.29647 0.29916 0.30574 0.32265 0.32772 0.33655 0.33858 0.34163 0.34375 0.35298 0.35633 0.35819 0.36810 0.37048 0.37594 0.38048 0.38514 0.39204 0.39789 0.39924 0.40559 0.41113 0.41432 0.42919 0.43879 0.44476 0.45350 0.46678 0.47654 0.48900 0.49306 0.50531 0.50719 0.51719 0.52749 0.53874 0.54300 0.55116 0.56308 0.57173 0.58755 0.59190 0.60165 0.60845 0.62668 0.64183 0.65053 0.65279 0.66313 0.67996 0.69010 0.69264 0.72055 0.73270 0.73813 0.74983 0.75449 0.76814 0.79753 0.80258 0.80739 0.81390 0.82267 0.83635 0.85728 0.86100 0.86874 0.89216 0.89717 0.92023 0.93255 0.94963 0.95614 0.97196 0.98691 0.99505 1.00599 1.01454 1.02369 1.03039 1.05631 1.07538 1.09127 1.09784 1.11053 1.12229 1.13352 1.14718 1.16420 1.17987 1.19891 1.21183 1.23028 1.24540 1.31956 1.38342 1.43399 1.44419 1.57208 1.68083 1.68686 1.71425 1.72594 1.75521 1.80086 22.21961 22.36035 22.42672 22.50736 22.53207 22.54926 22.57246 22.57718 22.58885 22.63054 22.66116 22.67617 22.68894 22.74298 22.76447 22.79016 41.43099 41.48764 41.50300 41.51197 41.51709 41.52292 41.58102 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 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.378972 -0.389096 -0.379026 -0.382813 -0.214524 -0.402578 -0.249582 0.294061 0.314071 0.298647 -0.600156 0.096747 0.102209 -0.475414 -0.398847 -0.345968 -0.006194 -0.042151 -0.418739 0.169649 -0.340524 0.023232 0.205292 0.244687 0.262184 0.260549 0.277232 0.274322 0.235702 0.231961 0.252727 0.372330 0.358877 0.366396 0.383709 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 22 23 O O O O O O O C C C C C C C C C C C C C C C C -0.378972 -0.016766 -0.020149 -0.016417 -0.214524 -0.018869 -0.249582 0.294061 0.314071 0.298647 -0.093286 0.096747 0.102209 0.062367 -0.124525 -0.110265 -0.006194 -0.042151 -0.186778 0.169649 -0.087797 0.023232 0.205292 0.00000 3.37104402e+00 1.37404886e+00 -4.86726754e-01 3.89146229e+02 -4.43312706e+01 2.26771451e+02 -1.79706529e+01 -1.87454049e+01 1.06800809e+02 -0.0005 -0.0002 0.0003 5.2408 7.1966 9.1818 24.8211 32.1039 51.2523 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 24.8114 32.0048 51.2504 61.3709 75.3036 91.4776 111.3003 141.9255 159.1660 162.2844 210.6579 253.2103 260.0354 282.4220 290.6420 297.0608 308.1001 323.8434 332.2852 335.5683 363.9433 378.1012 405.8321 428.4163 434.5033 458.8871 463.3663 507.0684 519.5217 529.4055 532.5799 555.2676 581.0008 590.9789 597.9306 600.2932 610.1890 658.4328 672.7081 695.7572 724.8999 736.6824 754.5783 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