Gaussian 09 GINC-KIMIK2021 CBGUSER 000213328 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31622.inp" -scrdir="/scratch/" chk=000213328.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 000213328 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 14 12 12 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 1 1 1 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 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 0 0 2 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 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 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 20 36 20 4 5 6 7 8 9 11 10 12 9 22 13 14 23 15 20 24 25 26 16 27 18 28 19 29 17 30 17 31 32 21 33 21 34 35 1.3745 0.9975 1.2076 1.422 1.4182 1.4376 1.3905 1.4621 1.3903 1.4752 1.4085 1.4049 1.4292 1.0719 1.405 1.4051 1.0709 1.4014 1.4849 1.0991 1.1002 1.1072 1.3957 1.0919 1.397 1.089 1.3964 1.0938 1.3963 1.0917 1.4 1.0914 1.0899 1.3986 1.0886 1.399 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 3 3 7 3 3 9 3 3 10 4 4 9 4 4 13 5 5 7 6 6 15 5 5 5 24 24 25 6 6 16 8 8 18 8 8 19 10 10 17 12 12 17 15 15 16 13 13 21 14 14 21 1 1 2 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 6 6 7 8 8 9 11 11 10 12 12 9 22 22 13 14 14 7 23 23 15 20 20 24 25 26 25 26 26 16 27 27 18 28 28 19 29 29 17 30 30 17 31 31 16 32 32 21 33 33 21 34 34 2 10 10 19 35 35 112.6506 108.6214 125.2229 125.9452 107.2438 123.1722 129.5495 107.3386 122.3864 130.2745 120.385 119.5489 120.066 108.3798 126.2161 125.3982 119.4676 120.7089 119.8104 108.4129 126.3346 125.2517 119.7979 120.9838 119.2176 112.6546 111.2108 111.5991 107.189 107.2214 106.6444 119.5557 119.7481 120.6947 119.9247 119.7976 120.2777 119.8827 119.9266 120.1876 119.9595 119.8486 120.1913 120.4697 119.6473 119.883 120.141 119.8733 119.9848 120.1954 119.8303 119.9743 120.2527 119.7742 119.9727 120.2894 109.9204 129.7794 119.9327 120.0353 120.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 3 9 9 9 3 3 12 12 3 3 10 10 4 4 22 22 4 4 14 14 4 4 13 13 6 6 20 20 6 6 15 15 6 6 27 27 8 8 28 28 8 8 29 29 10 10 30 30 12 12 31 31 13 13 33 33 14 14 34 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 2 10 7 8 7 8 9 11 9 11 10 12 10 12 9 22 9 22 13 14 13 14 7 23 7 23 24 25 26 24 25 26 15 20 15 20 16 27 16 27 5 23 5 23 18 28 18 28 19 29 19 29 17 30 17 30 1 2 1 2 17 31 17 31 21 33 21 33 21 34 21 34 16 32 16 32 15 32 15 32 19 35 19 35 18 35 18 35 3.5265 -177.5581 -0.5586 -178.6066 -175.5372 6.4148 0.5997 -179.6226 175.5327 -4.6896 -111.6833 68.2775 74.1973 -105.8419 0.3029 -178.8545 178.1839 -0.9735 -130.3028 51.0196 52.1151 -126.5624 -0.4092 179.2771 179.8368 -0.4769 49.6815 170.045 -71.0017 -130.5966 -10.2331 108.7202 -178.9346 1.3744 1.1048 -178.5862 179.3299 -1.1061 -0.7091 178.8548 0.0664 -179.6242 179.2324 -0.4581 -179.0059 0.9371 -0.3163 179.6267 179.1047 -0.2587 0.4317 -178.9317 -0.5882 179.6798 179.1084 -0.6236 85.1182 -96.1004 -94.5746 84.2068 -0.2021 179.8357 -179.7619 0.276 -0.014 179.9404 -179.9567 -0.0023 -0.2176 -179.9727 179.1441 -0.611 -0.32 -179.9744 179.4111 -0.2433 0.7206 -179.6254 -179.3173 0.3367 0.2294 -179.967 -179.7249 0.0787 -0.1132 -179.9167 179.6415 -0.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 216 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= 12246 NPrTT= 63321 LenC2= 11230 LenP2D= 36809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.90D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00743 0.00985 0.01374 0.01436 0.01620 0.01710 0.01744 0.01811 0.01903 0.01920 0.01990 0.02047 0.02053 0.02076 0.02086 0.02092 0.02099 0.02104 0.02107 0.02113 0.02115 0.02119 0.02121 0.02122 0.02131 0.02271 0.03785 0.04449 0.05488 0.06617 0.07206 0.07558 0.13844 0.15580 0.15864 0.15957 0.15983 0.15998 0.15999 0.15999 0.16000 0.16002 0.16004 0.16020 0.16027 0.16110 0.16295 0.21924 0.21930 0.22013 0.22363 0.22730 0.23368 0.23572 0.23961 0.24357 0.24761 0.24924 0.25005 0.26509 0.28063 0.29161 0.31071 0.33093 0.33688 0.33780 0.34528 0.34566 0.34624 0.34641 0.34797 0.34836 0.34957 0.34981 0.35002 0.35061 0.35280 0.36998 0.37106 0.37357 0.38577 0.39992 0.41292 0.41493 0.41583 0.41845 0.43139 0.44100 0.44859 0.45270 0.45324 0.45686 0.45818 0.45913 0.46111 0.46951 0.47760 0.48136 0.49551 0.51693 0.93393 RFO step: Lambda=-8.31023605D-07. 1 2 3 0.00215049 0.00000151 0.00000000 0.00000097 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.64065 1.88178 2.37399 2.68335 2.66933 2.71700 2.65249 2.78288 2.64613 2.83870 2.69436 2.67577 2.71126 2.05813 2.69227 2.69203 2.05836 2.68558 2.82246 2.09171 2.08335 2.09132 2.66375 2.06759 2.66537 2.07120 2.66605 2.06818 2.65967 2.06871 2.67428 2.06961 2.06873 2.67426 2.07131 2.67350 2.07138 2.07058 1.90416 1.91048 2.19671 2.16176 1.86440 2.17346 2.24316 1.87140 2.14884 2.26132 2.14064 2.05876 2.08150 1.88967 2.17684 2.21459 2.08286 2.13665 2.06303 1.88881 2.17879 2.21558 2.08179 2.18390 2.01682 1.96080 1.90188 1.97384 1.88020 1.86904 1.87393 2.10954 2.06591 2.10766 2.11122 2.07705 2.09481 2.10683 2.08511 2.09044 2.11176 2.05820 2.11311 2.09454 2.08849 2.09993 2.08578 2.09577 2.10161 2.09939 2.08868 2.09505 2.10370 2.08597 2.09340 2.12362 1.97716 2.18057 2.08206 2.10058 2.10054 0.04680 3.12629 -0.00377 -3.07982 -2.96963 0.23750 0.00353 -3.08201 2.97367 -0.11188 -2.16656 1.04818 1.17486 -1.89358 0.00253 -3.07374 3.07510 -0.00116 -2.55027 0.63072 0.67154 -2.43066 -0.00191 3.14138 3.07879 -0.06111 0.92251 3.00473 -1.19589 -2.14962 -0.06740 2.01516 -3.01717 0.16577 0.05036 -3.04989 3.05872 -0.06951 -0.01227 -3.14050 -0.00040 3.13945 3.07406 -0.06928 -3.10504 0.05270 -0.00117 -3.12662 3.11591 0.01741 0.01328 -3.08522 -0.04877 3.10923 3.05534 -0.06984 0.47386 -2.73220 -2.62775 0.44936 -0.02868 3.13560 3.09923 -0.01967 -0.01217 -3.14129 3.11311 -0.01601 -0.01218 -3.13758 3.08619 -0.03921 0.00811 -3.12714 3.13278 -0.00247 0.03074 -3.11721 -3.13369 0.00155 0.01337 -3.13291 -3.14074 -0.00383 -0.00130 -3.13820 3.12403 -0.01287 -0.00010 -0.00011 -0.00019 0.00002 0.00006 0.00000 0.00002 0.00002 -0.00005 -0.00001 0.00015 -0.00006 -0.00003 -0.00001 0.00003 0.00005 0.00000 -0.00016 -0.00007 -0.00001 0.00003 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00006 0.00015 -0.00021 -0.00009 0.00014 -0.00005 -0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00003 0.00006 -0.00001 -0.00005 -0.00005 0.00011 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00004 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0.00005 -0.00005 0.00061 -0.00030 -0.00034 -0.00005 0.00002 0.00002 0.00041 -0.00009 0.00105 0.00006 0.00030 -0.00069 0.00005 -0.00120 0.00094 -0.00030 0.00174 0.00220 0.00076 0.00123 -0.00172 -0.00065 -0.00066 0.00042 -0.00047 -0.00035 -0.00168 -0.00156 -0.00111 -0.00034 0.00022 0.00100 -0.00180 -0.00175 -0.00190 -0.00332 -0.00327 -0.00342 0.00026 0.00055 -0.00022 0.00008 -0.00056 -0.00074 -0.00009 -0.00028 0.00179 0.00099 0.00069 -0.00010 -0.00014 0.00017 -0.00025 0.00006 0.00000 0.00036 0.00011 0.00048 0.00050 0.00021 0.00023 -0.00006 -0.00049 -0.00097 -0.00020 -0.00068 0.00014 0.00003 0.00033 0.00022 0.00027 0.00013 -0.00005 -0.00019 0.00001 0.00014 -0.00035 -0.00022 -0.00045 -0.00049 -0.00014 -0.00018 0.00013 0.00017 0.00025 0.00029 -0.00014 -0.00009 0.00000 0.00005 0.00000 -0.00005 -0.00013 -0.00018 2.64050 1.88159 2.37380 2.68338 2.66943 2.71699 2.65255 2.78288 2.64604 2.83870 2.69468 2.67567 2.71118 2.05812 2.69236 2.69212 2.05835 2.68525 2.82217 2.09167 2.08341 2.09137 2.66387 2.06756 2.66536 2.07115 2.66607 2.06810 2.65970 2.06875 2.67424 2.06963 2.06873 2.67423 2.07132 2.67347 2.07137 2.07058 1.90429 1.91074 2.19731 2.16103 1.86409 2.17389 2.24311 1.87122 2.14877 2.26163 2.14045 2.05873 2.08169 1.88986 2.17679 2.21438 2.08277 2.13690 2.06285 1.88886 2.17878 2.21553 2.08176 2.18381 2.01693 1.96095 1.90211 1.97382 1.88005 1.86905 1.87369 2.10928 2.06612 2.10772 2.11127 2.07714 2.09466 2.10694 2.08520 2.09023 2.11169 2.05835 2.11302 2.09462 2.08863 2.09971 2.08590 2.09582 2.10145 2.09946 2.08867 2.09499 2.10370 2.08603 2.09335 2.12423 1.97686 2.18022 2.08201 2.10060 2.10056 0.04721 3.12620 -0.00272 -3.07976 -2.96933 0.23681 0.00358 -3.08321 2.97461 -0.11218 -2.16482 1.05038 1.17562 -1.89236 0.00081 -3.07438 3.07445 -0.00074 -2.55074 0.63037 0.66986 -2.43222 -0.00302 3.14104 3.07901 -0.06011 0.92071 3.00298 -1.19779 -2.15294 -0.07067 2.01174 -3.01691 0.16632 0.05014 -3.04981 3.05817 -0.07025 -0.01236 -3.14078 0.00139 3.14044 3.07475 -0.06938 -3.10518 0.05287 -0.00142 -3.12655 3.11591 0.01777 0.01340 -3.08474 -0.04827 3.10944 3.05557 -0.06990 0.47337 -2.73317 -2.62796 0.44868 -0.02853 3.13563 3.09957 -0.01945 -0.01191 -3.14116 3.11306 -0.01619 -0.01217 -3.13744 3.08584 -0.03943 0.00767 -3.12763 3.13264 -0.00266 0.03087 -3.11704 -3.13344 0.00183 0.01323 -3.13299 -3.14074 -0.00378 -0.00130 -3.13825 3.12390 -0.01306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000046 0.009881 0.002151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.231214e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 20 36 20 4 5 6 7 8 9 11 10 12 9 22 13 14 23 15 20 24 25 26 16 27 18 28 19 29 17 30 17 31 32 21 33 21 34 35 1.3974 0.9958 1.2563 1.42 1.4126 1.4378 1.4036 1.4726 1.4003 1.5022 1.4258 1.416 1.4347 1.0891 1.4247 1.4246 1.0892 1.4211 1.4936 1.1069 1.1025 1.1067 1.4096 1.0941 1.4105 1.096 1.4108 1.0944 1.4074 1.0947 1.4152 1.0952 1.0947 1.4152 1.0961 1.4148 1.0961 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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 = -0.0002|-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 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 20 4 4 5 3 3 7 3 3 9 3 3 10 4 4 9 4 4 13 5 5 7 6 6 15 5 5 5 24 24 25 6 6 16 8 8 18 8 8 19 10 10 17 12 12 17 15 15 16 13 13 21 14 14 21 1 1 2 18 18 19 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 36 5 6 6 7 8 8 9 11 11 10 12 12 9 22 22 13 14 14 7 23 23 15 20 20 24 25 26 25 26 26 16 27 27 18 28 28 19 29 29 17 30 30 17 31 31 16 32 32 21 33 33 21 34 34 2 10 10 19 35 35 109.1004 109.4624 125.8623 123.8594 106.8222 124.53 128.5237 107.2235 123.1192 129.5638 122.6499 117.9581 119.2613 108.2703 124.7236 126.8867 119.3391 122.421 118.2028 108.2211 124.8353 126.9435 119.2776 125.1285 115.5552 112.3457 108.9696 113.0927 107.7277 107.0882 107.3685 120.8679 118.3678 120.7598 120.9638 119.0061 120.0236 120.7127 119.468 119.7734 120.9948 117.9264 121.072 120.0083 119.6618 120.317 119.5066 120.0789 120.4134 120.2862 119.6724 120.0376 120.5333 119.5174 119.9428 121.6745 113.2828 124.9373 119.2932 120.3542 120.3521 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 36 36 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 3 9 9 9 3 3 12 12 3 3 10 10 4 4 22 22 4 4 14 14 4 4 13 13 6 6 20 20 6 6 15 15 6 6 27 27 8 8 28 28 8 8 29 29 10 10 30 30 12 12 31 31 13 13 33 33 14 14 34 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 20 20 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 2 10 7 8 7 8 9 11 9 11 10 12 10 12 9 22 9 22 13 14 13 14 7 23 7 23 24 25 26 24 25 26 15 20 15 20 16 27 16 27 5 23 5 23 18 28 18 28 19 29 19 29 17 30 17 30 1 2 1 2 17 31 17 31 21 33 21 33 21 34 21 34 16 32 16 32 15 32 15 32 19 35 19 35 18 35 18 2.6815 179.1232 -0.216 -176.4608 -170.1475 13.6078 0.2025 -176.5863 170.3787 -6.4102 -124.135 60.0564 67.3143 -108.4942 0.145 -176.1121 176.1903 -0.0667 -146.1196 36.1373 38.4766 -139.2665 -0.1095 179.9878 176.4015 -3.5012 52.8562 172.1585 -68.5194 -123.1641 -3.8618 115.4603 -172.8709 9.498 2.8852 -174.7458 175.252 -3.9824 -0.7029 -179.9373 -0.023 179.8772 176.1305 -3.9693 -177.9054 3.0196 -0.0671 -179.1421 178.5287 0.9977 0.7611 -176.7699 -2.7943 178.1459 175.0583 -4.0015 27.1504 -156.5438 -150.5592 25.7465 -1.643 179.6567 177.573 -1.1273 -0.6975 -179.9829 178.3682 -0.9173 -0.6979 -179.7701 176.8256 -2.2466 0.4649 -179.1718 179.4951 -0.1416 1.7614 -178.6031 -179.5469 0.0885 0.7663 -179.5024 -179.9509 -0.2196 -0.0745 -179.8058 178.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 262.19809999999984 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240908 0.000000 3.355642 3.557235 0.000000 3.840226 4.607363 1.422014 0.000000 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0.51866 0.22931 0.51307 0.18147 0.51601 0.23049 0.51660 0.24437 0.51715 0.24359 0.52001 0.25273 0.52011 0.25142 0.52011 0.25068 0.46783 0.14456 0.0268 -2.4502 -0.5257 2.5061 -123.1691 -112.1914 -111.6662 -3.1128 -0.5594 -0.0709 -7.4935 3.4841 4.0094 -3.1128 -0.5594 -0.0709 -70.2406 -15.9729 34.5737 13.3752 -12.9995 -27.8369 -10.8703 -15.0719 -1.8119 4.2185 -3653.5749 -2067.2852 -941.9260 73.0238 -170.0944 -55.3624 23.4729 -162.4334 22.3987 -892.0700 -847.4729 -563.6837 -57.8733 -74.1729 -25.7972 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 0 262.19809999999984 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318275 0.000000 2.807979 4.253365 0.000000 3.496080 5.369958 1.419969 0.000000 3.221612 4.454486 1.412550 2.312621 0.000000 2.925671 3.718264 1.437774 2.544720 2.515072 0.000000 4.154891 6.091139 2.267188 1.403638 2.296867 3.656318 0.000000 4.071553 5.973619 2.560390 1.472637 3.728089 3.110176 2.591087 0.000000 4.014761 5.613846 2.264375 2.300293 1.400270 3.642906 1.434735 3.740636 0.000000 2.415234 2.440911 2.512371 3.681121 3.270318 1.425792 4.723968 4.159967 4.531765 0.000000 3.647680 4.071717 2.563310 3.750062 1.502173 3.038150 3.770976 5.091051 2.626178 3.334470 0.000000 4.298317 4.883070 2.445613 3.171286 3.495002 1.415956 4.330049 3.398044 4.481150 2.451820 3.971808 0.000000 5.464438 7.397327 3.765284 2.500875 4.772985 4.362808 3.143982 1.424686 4.487898 5.515365 6.192851 4.344524 0.000000 3.742501 5.485330 3.129183 2.539194 4.450727 3.163493 3.785401 1.424560 4.755690 3.812934 5.628645 3.505974 2.444873 0.000000 3.637018 2.883138 3.790755 4.913977 4.550947 2.456501 6.038751 5.186492 5.858535 1.421149 4.384635 2.813595 6.457468 4.650212 0.000000 5.072785 5.115744 3.748819 4.536635 4.725426 2.457633 5.732131 4.578461 5.824922 2.836324 4.908103 1.409598 5.472252 4.372781 2.438352 0.000000 4.812148 4.287032 4.277337 5.265566 5.156109 2.844063 6.465947 5.365700 6.409824 2.461820 5.075591 2.446424 6.445952 4.894022 1.407435 1.415170 0.000000 6.351555 8.236274 4.978903 3.802882 6.098108 5.340928 4.519540 2.467150 5.875934 6.367376 7.485816 5.176656 1.410455 2.823972 7.143466 6.080324 7.023509 0.000000 4.952036 6.573924 4.514318 3.826645 5.847918 4.410227 4.987563 2.464283 6.083092 4.962455 7.024198 4.486330 2.818776 1.410811 5.557927 5.102160 5.623913 2.442000 0.000000 1.397371 1.256261 3.067538 4.137892 3.481281 2.591214 4.947649 4.725325 4.622811 1.493581 3.443466 3.858469 6.147520 4.311627 2.466119 4.323362 3.780986 7.017822 5.481970 0.000000 6.146762 7.886032 5.289542 4.329091 6.558680 5.366222 5.294930 2.857179 6.564672 6.141143 7.852648 5.239937 2.450572 2.453563 6.757701 5.917872 6.661894 1.415155 1.414756 6.743525 0.000000 4.981088 7.046284 3.317466 2.213133 3.349929 4.665932 1.089117 2.952437 2.262850 5.738556 4.790958 5.246969 3.069190 4.213681 7.048243 6.646852 7.441764 4.353560 5.225698 5.906608 5.293133 0.000000 4.790841 6.270480 3.315007 3.354569 2.211259 4.644558 2.263500 4.759116 1.089236 5.443714 2.991573 5.469760 5.381472 5.806362 6.756194 6.785329 7.343045 6.771580 7.114780 5.404859 7.539650 2.743786 0.000000 4.267881 4.347849 2.871761 4.145102 2.178543 2.930921 4.366122 5.370283 3.368400 3.268865 1.106887 3.532497 6.428170 5.870839 4.035149 4.284125 4.492790 7.675958 7.211456 3.761996 8.023461 5.410895 3.797476 0.000000 4.488071 4.913385 3.443787 4.430247 2.132751 4.099761 4.114961 5.857087 2.753607 4.428403 1.102463 4.959261 6.846710 6.532060 5.454479 5.916269 6.124138 8.197745 7.935443 4.406953 8.683699 5.015046 2.693192 1.784312 0.000000 3.101139 3.137146 2.981163 4.239799 2.187540 3.214568 4.396382 5.473546 3.338368 3.027916 1.106679 4.342157 6.710780 5.766753 4.037994 5.114640 4.982355 7.930550 7.148626 2.745282 8.128076 5.412711 3.709602 1.780403 1.780052 0.000000 4.971991 5.836530 2.629017 2.967108 3.608272 2.161991 4.002611 3.144616 4.316361 3.435156 4.299834 1.094122 3.786979 3.609737 3.907422 2.182115 3.442972 4.668908 4.515655 4.745081 4.985382 4.804716 5.275392 3.881704 5.155679 4.889186 0.000000 6.021079 7.966214 4.002908 2.698021 4.755047 4.804975 2.893418 2.178385 4.229563 6.073763 6.190325 4.749270 1.096030 3.437322 7.076327 5.965771 7.038017 2.176619 3.914666 6.713401 3.443068 2.609494 4.985902 6.431390 6.698637 6.850513 4.019267 0.000000 2.831736 4.450085 2.893819 2.767813 4.177848 2.706043 4.027870 2.181994 4.721885 2.988939 5.166855 3.359223 3.438462 1.094433 3.848505 4.113728 4.338225 3.917458 2.172929 3.324521 3.441524 4.634396 5.768326 5.436962 6.131635 5.116700 3.776054 4.344150 0.000000 3.908504 2.530516 4.665974 5.809710 5.300453 3.436505 6.885802 6.086417 6.624946 2.162242 4.964366 3.908036 7.400012 5.427893 1.094714 3.439697 2.183957 8.042467 6.271267 2.607251 7.550576 7.894347 7.465900 4.679101 5.982276 4.402649 5.001696 8.058306 4.514460 0.000000 6.138828 6.189468 4.615277 5.245081 5.576555 3.445013 6.413616 5.153700 6.583731 3.931436 5.780909 2.171260 5.823635 5.008091 3.433969 1.095189 2.183312 6.301877 5.544033 5.417795 6.173262 7.259531 7.524918 5.064954 6.728524 6.087122 2.511257 6.263964 4.921672 4.352523 0.000000 5.751873 4.940860 5.371380 6.343297 6.218363 3.938752 7.554805 6.364776 7.488834 3.451709 6.031705 3.440556 7.388944 5.804380 2.173412 2.183957 1.094724 7.857824 6.380962 4.637882 7.402582 8.523365 8.405164 5.376048 7.050665 5.886851 4.352508 8.005256 5.253993 2.521120 2.522194 0.000000 7.405286 9.314678 5.905001 4.672727 6.940619 6.323224 5.199834 3.455614 6.586466 7.410398 8.350013 6.058229 2.172889 3.920046 8.168782 6.941373 7.966840 1.096089 3.437850 8.088591 2.181049 4.864426 7.401667 8.523193 8.996844 8.867659 5.428703 2.501518 5.013457 9.090806 7.048438 8.771135 0.000000 5.163176 6.554132 5.200772 4.707892 6.547957 4.887583 5.911482 3.452581 6.912938 5.160993 7.605592 4.992472 3.914857 2.171567 5.565141 5.370386 5.664554 3.437261 1.096129 5.591937 2.179703 6.204791 7.953287 7.772745 8.570262 7.594792 5.202373 5.010772 2.494607 6.131883 5.818716 6.296971 4.347011 0.000000 7.088253 8.756311 6.365623 5.424745 7.649247 6.359940 6.367916 3.952883 7.654450 7.060916 8.927250 6.154054 3.444393 3.446565 7.561249 6.687255 7.393488 2.184125 2.183743 7.659819 1.095706 6.305626 8.619680 9.073131 9.772146 9.177969 5.908393 4.349375 4.345913 8.305149 6.844042 8.035917 2.517536 2.515580 0.000000 0.995796 2.386779 3.698071 4.303620 3.882190 3.901740 4.770671 4.887030 4.540862 3.271393 4.167262 5.283278 6.236987 4.532478 4.374232 6.014165 5.641208 7.093453 5.658703 1.963395 6.856034 5.507241 5.165066 4.898849 4.861884 3.464360 5.958992 6.776718 3.625159 4.445915 7.090434 6.520398 8.133052 5.790859 7.759113 0.000000 0.4399249 0.2676377 0.2199431 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= 235 235 235 236 236 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 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= 12246 NPrTT= 63321 LenC2= 11169 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.544042626129 -898.543308499118 0.000734127011 -898.794231688768 -0.250923189650 -898.741470690602 0.052760998165 -898.915386105368 -0.173915414765 -898.930583780345 -0.015197674977 -898.932487760727 -0.001903980382 -898.932844886092 -0.000357125365 -898.932858221873 -0.000013335782 -898.932988307795 -0.000130085921 -898.932988384790 -0.000000076995 -898.932988938114 -0.000000553324 -898.932989194563 -0.000000256449 -898.932989226272 -0.000000031710 -898.932989228486 -0.000000002214 -898.932989228615 -0.000000000129 -898.932989228651 -0.000000000035 -898.932989228644 0.000000000006 -898.932989229 18 8.953679617359e+02 -5.325822425113e+03 1.915543706493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05613820e-02 -9.63977224e-01 -2.06813951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 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 1 1 1 -0.026451634 -0.005417789 0.012818870 0.060966126 0.026870108 0.014573775 -0.002855053 0.007172607 0.004143872 0.005120318 -0.002627856 -0.001470290 -0.006458508 -0.003673524 0.000988473 -0.002656479 0.009832437 -0.000233132 0.005343099 0.000430171 -0.003784721 0.008977835 0.006749228 -0.000896104 -0.005072841 -0.004711192 -0.000309892 0.003704826 0.001071386 -0.004031410 0.016371377 -0.001109900 0.003558578 -0.003271641 0.005888296 -0.002652088 -0.003190864 0.004917944 -0.003439963 0.006684497 -0.006448658 0.006462732 0.005320995 -0.003570569 0.006787559 -0.002451672 -0.006538122 -0.010524907 0.002770049 -0.010428662 -0.002333074 -0.008024623 0.002975712 -0.005947904 0.000416939 -0.007270252 0.005868023 -0.039268953 -0.016611760 -0.009815178 -0.009050205 -0.006862233 0.000328800 -0.011293335 0.005405644 0.002023398 0.006929672 0.011486162 0.000173019 0.001498763 -0.003256100 -0.003776571 -0.001800551 0.002467232 -0.000816626 0.001391324 -0.000438657 -0.001626150 -0.000316277 0.002083272 -0.000027338 0.001274808 0.003118811 -0.003037766 -0.000420400 0.000652741 0.000532156 0.001065508 -0.000988931 0.001825380 -0.000402807 -0.001184660 -0.002262778 0.000926876 -0.003340444 -0.000389795 -0.004005573 0.000678771 -0.003252257 -0.000264155 -0.003711402 0.003370286 -0.004516135 -0.003340122 0.000026583 0.003008695 -0.000269688 -0.002853556 0.060966126 0.009485119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.946838091996 -898.947020072598 -0.000181980603 -898.947017736815 0.000002335783 -898.947021352980 -0.000003616165 -898.947158677035 -0.000137324055 -898.947157756574 0.000000920461 -898.947159288356 -0.000001531783 -898.947159396379 -0.000000108023 -898.947159505083 -0.000000108704 -898.947159506274 -0.000000001191 -898.947159506414 -0.000000000140 -898.947159506453 -0.000000000039 -898.947159506484 -0.000000000031 -898.947159506 13 8.944589797674e+02 -5.282932691141e+03 1.894594831627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 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 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 -18.816895 -18.772461 -14.047899 -10.047820 -9.973407 -9.945766 -9.931558 -9.930358 -9.928917 -9.927798 -9.926954 -9.925084 -9.915678 -9.901855 -9.901265 -9.900362 -9.899501 -9.898340 -9.897459 -9.883715 -9.882980 -1.024064 -0.941956 -0.904852 -0.804727 -0.771974 -0.735315 -0.716873 -0.704826 -0.673713 -0.668841 -0.667460 -0.616729 -0.604986 -0.577025 -0.551668 -0.543756 -0.538509 -0.519659 -0.507974 -0.474552 -0.472035 -0.445934 -0.434045 -0.428318 -0.418094 -0.405113 -0.403059 -0.398494 -0.396974 -0.384377 -0.379654 -0.372103 -0.367102 -0.353993 -0.352693 -0.351452 -0.343283 -0.337780 -0.332982 -0.327170 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24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C 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 H H H -0.413375 -0.196805 -0.376822 0.258256 0.364175 0.251539 -0.428093 0.322012 -0.432274 0.262933 -0.835378 -0.346653 -0.434273 -0.411190 -0.364875 -0.211093 -0.237641 -0.232124 -0.246914 0.045552 -0.247111 0.264591 0.258501 0.232545 0.239207 0.279303 0.274180 0.252027 0.305450 0.253501 0.239029 0.239266 0.227257 0.228472 0.229211 0.387614 0.00000 -9.94577 -9.93156 -9.93036 -9.92892 -9.92780 -9.92695 -9.92508 -9.91568 -9.90186 -9.90126 -9.90036 -9.89950 -9.89834 -9.89746 -9.88371 -9.88298 -1.02406 -0.94196 -0.90485 -0.80473 -0.77197 -0.73531 -0.71687 -0.70483 -0.67371 -0.66884 -0.66746 -0.61673 -0.60499 -0.57702 -0.55167 -0.54376 -0.53851 -0.51966 -0.50797 -0.47455 -0.47203 -0.44593 -0.43404 -0.42832 -0.41809 -0.40511 -0.40306 -0.39849 -0.39697 -0.38438 -0.37965 -0.37210 -0.36710 -0.35399 -0.35269 -0.35145 -0.34328 -0.33778 -0.33298 -0.32717 -0.31868 -0.31037 -0.30105 -0.29410 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0.10069 0.17621 0.15238 1.17441 0.81418 0.75415 0.53111 0.91075 0.87513 0.81764 0.12575 0.10700 0.13786 0.51424 0.23229 0.51441 0.23826 0.50743 0.25399 0.50915 0.24890 0.51001 0.24265 0.51224 0.21370 0.51618 0.24108 0.51608 0.22998 0.51053 0.21443 0.51445 0.24730 0.51440 0.24614 0.51641 0.26100 0.51653 0.26025 0.51613 0.25733 0.47149 0.14228 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 N C C 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 H H H -0.405849 -0.243113 -0.345775 0.291554 0.355103 0.304985 -0.420858 0.310213 -0.416467 0.144132 -0.811154 -0.330932 -0.417888 -0.353518 -0.358599 -0.213658 -0.235043 -0.231270 -0.242246 0.057646 -0.247973 0.253467 0.247335 0.238579 0.241947 0.247340 0.274061 0.242738 0.253937 0.275032 0.238248 0.239454 0.222596 0.223214 0.226531 0.386231 0.00000 -5.57204014e-03 -4.31207917e-01 -5.86203570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0142 -1.0960 -1.4900 1.8497 -122.1682 -111.3447 -117.6033 2.1849 -3.2398 4.4664 -5.1295 5.6940 -0.5645 2.1849 -3.2398 4.4664 -79.3094 -3.5016 14.2608 10.7994 10.2391 -39.4225 -17.9127 4.4372 -7.1650 25.8428 -3963.0216 -2081.7789 -1025.1071 200.6447 -278.9549 33.0757 33.4681 -281.8592 101.3986 -944.6766 -959.2613 -560.4860 0.7894 -113.2080 56.1993 0 -898.9471595 4.272E-9 7.451E-5 -3.8136322,4.2333566,-0.4197245,1.6244343,-2.4087144,3.3206743 C01 [X(C18H15N1O2)] -0.005572 -0.4312079 -0.5862036 @ 0.000043481 -0.000063997 -0.000001071 -0.000145195 -0.000039523 -0.000166663 -0.000198556 0.000041315 -0.000139970 -0.000057300 -0.000073380 0.000212166 0.000154522 0.000053272 -0.000141711 0.000043755 0.000004645 -0.000158108 0.000068818 -0.000009582 -0.000192275 0.000072242 0.000047887 0.000020608 -0.000045267 -0.000057952 0.000218518 0.000170760 -0.000144947 0.000149262 -0.000082792 -0.000058669 -0.000008866 -0.000017776 0.000148325 0.000013240 -0.000038053 0.000028856 0.000023092 -0.000021888 -0.000021979 -0.000028512 -0.000097958 0.000156649 0.000069998 0.000041339 -0.000042642 0.000025765 -0.000015566 0.000002292 -0.000009416 0.000035587 -0.000000754 -0.000011384 0.000006957 -0.000016748 0.000001076 0.000112645 0.000115492 0.000211660 -0.000003312 0.000002332 0.000008830 0.000018622 0.000009522 -0.000034331 -0.000004118 0.000001503 -0.000000897 0.000015036 -0.000009924 0.000029710 0.000040485 0.000012088 -0.000025410 0.000015395 0.000040442 0.000022442 -0.000007151 -0.000024296 0.000008650 -0.000012585 -0.000019704 -0.000006872 -0.000055638 -0.000008760 0.000011436 0.000001612 -0.000023663 0.000012756 0.000009654 -0.000031905 0.000007440 0.000008820 0.000005978 -0.000015447 -0.000003400 -0.000003446 -0.000005449 -0.000010429 0.000007764 -0.000001002 -0.000001315 0.000000366 -0.000005142 -0.000041430 -0.000026856 -0.000094123 262.19809999999984 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000213328 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10174.inp" -scrdir="/scratch/" chk=000213328-Freq.chk nprocshared=4 mem=3GB #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 000213328 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 14 12 12 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 1 1 1 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 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 0 0 2 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 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| 0.000256 0.000081 0.091095 0.018767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.257661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1594.9317618093 240 564 240 73 73 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 0 262.19809999999984 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318275 0.000000 2.807979 4.253366 0.000000 3.496080 5.369959 1.419970 0.000000 3.221612 4.454486 1.412549 2.312621 0.000000 2.925670 3.718264 1.437775 2.544720 2.515072 0.000000 4.154891 6.091139 2.267188 1.403637 2.296866 3.656318 0.000000 4.071553 5.973619 2.560390 1.472636 3.728088 3.110175 2.591086 0.000000 4.014761 5.613846 2.264375 2.300292 1.400269 3.642906 1.434735 3.740635 0.000000 2.415233 2.440911 2.512372 3.681122 3.270319 1.425792 4.723968 4.159967 4.531765 0.000000 3.647679 4.071717 2.563309 3.750062 1.502173 3.038151 3.770975 5.091051 2.626177 3.334470 0.000000 4.298317 4.883069 2.445613 3.171286 3.495002 1.415956 4.330049 3.398044 4.481150 2.451820 3.971808 0.000000 5.464438 7.397327 3.765284 2.500875 4.772984 4.362807 3.143982 1.424686 4.487898 5.515365 6.192851 4.344524 0.000000 3.742501 5.485331 3.129183 2.539194 4.450727 3.163492 3.785400 1.424560 4.755689 3.812935 5.628644 3.505974 2.444873 0.000000 3.637018 2.883138 3.790755 4.913977 4.550947 2.456501 6.038750 5.186492 5.858534 1.421149 4.384635 2.813594 6.457468 4.650212 0.000000 5.072785 5.115744 3.748819 4.536635 4.725426 2.457633 5.732131 4.578461 5.824921 2.836325 4.908103 1.409597 5.472252 4.372781 2.438352 0.000000 4.812147 4.287032 4.277336 5.265566 5.156109 2.844063 6.465946 5.365700 6.409823 2.461820 5.075591 2.446424 6.445951 4.894022 1.407435 1.415170 0.000000 6.351555 8.236275 4.978904 3.802882 6.098108 5.340929 4.519539 2.467151 5.875933 6.367377 7.485816 5.176657 1.410455 2.823973 7.143467 6.080325 7.023510 0.000000 4.952036 6.573924 4.514319 3.826645 5.847918 4.410227 4.987563 2.464284 6.083092 4.962455 7.024197 4.486331 2.818776 1.410812 5.557927 5.102161 5.623913 2.442001 0.000000 1.397370 1.256261 3.067538 4.137892 3.481282 2.591215 4.947649 4.725326 4.622811 1.493582 3.443466 3.858469 6.147520 4.311627 2.466120 4.323363 3.780986 7.017823 5.481970 0.000000 6.146762 7.886032 5.289542 4.329090 6.558679 5.366221 5.294929 2.857180 6.564671 6.141143 7.852648 5.239937 2.450572 2.453563 6.757701 5.917872 6.661894 1.415156 1.414756 6.743526 0.000000 4.981088 7.046284 3.317467 2.213133 3.349929 4.665932 1.089118 2.952438 2.262850 5.738556 4.790958 5.246970 3.069191 4.213681 7.048243 6.646853 7.441764 4.353560 5.225699 5.906609 5.293133 0.000000 4.790841 6.270480 3.315007 3.354569 2.211258 4.644558 2.263500 4.759115 1.089237 5.443714 2.991572 5.469760 5.381473 5.806362 6.756194 6.785329 7.343044 6.771580 7.114780 5.404859 7.539650 2.743786 0.000000 4.267881 4.347849 2.871760 4.145102 2.178543 2.930922 4.366121 5.370282 3.368400 3.268866 1.106888 3.532496 6.428169 5.870839 4.035150 4.284125 4.492790 7.675958 7.211456 3.761996 8.023460 5.410894 3.797475 0.000000 4.488071 4.913386 3.443786 4.430247 2.132751 4.099762 4.114960 5.857087 2.753607 4.428403 1.102463 4.959261 6.846710 6.532060 5.454480 5.916269 6.124138 8.197745 7.935443 4.406953 8.683699 5.015046 2.693191 1.784312 0.000000 3.101138 3.137147 2.981163 4.239799 2.187540 3.214569 4.396381 5.473545 3.338368 3.027916 1.106678 4.342157 6.710780 5.766753 4.037995 5.114640 4.982355 7.930550 7.148626 2.745282 8.128076 5.412711 3.709602 1.780403 1.780052 0.000000 4.971991 5.836530 2.629018 2.967108 3.608272 2.161991 4.002611 3.144617 4.316361 3.435156 4.299834 1.094122 3.786979 3.609737 3.907421 2.182114 3.442971 4.668908 4.515655 4.745081 4.985382 4.804717 5.275392 3.881703 5.155679 4.889186 0.000000 6.021079 7.966215 4.002908 2.698021 4.755047 4.804975 2.893418 2.178385 4.229563 6.073764 6.190324 4.749270 1.096030 3.437321 7.076327 5.965770 7.038017 2.176618 3.914666 6.713401 3.443068 2.609495 4.985903 6.431390 6.698637 6.850513 4.019267 0.000000 2.831736 4.450085 2.893819 2.767813 4.177848 2.706043 4.027870 2.181995 4.721884 2.988940 5.166854 3.359224 3.438461 1.094433 3.848505 4.113728 4.338225 3.917459 2.172929 3.324522 3.441524 4.634396 5.768326 5.436961 6.131635 5.116700 3.776055 4.344150 0.000000 3.908503 2.530515 4.665974 5.809710 5.300453 3.436504 6.885801 6.086417 6.624945 2.162241 4.964366 3.908036 7.400011 5.427893 1.094713 3.439697 2.183957 8.042467 6.271267 2.607251 7.550575 7.894347 7.465899 4.679101 5.982276 4.402649 5.001695 8.058305 4.514460 0.000000 6.138828 6.189468 4.615277 5.245082 5.576555 3.445013 6.413616 5.153700 6.583731 3.931437 5.780909 2.171260 5.823634 5.008091 3.433969 1.095189 2.183313 6.301877 5.544034 5.417796 6.173261 7.259532 7.524918 5.064955 6.728524 6.087123 2.511257 6.263964 4.921672 4.352523 0.000000 5.751872 4.940860 5.371379 6.343297 6.218363 3.938751 7.554804 6.364775 7.488833 3.451709 6.031705 3.440556 7.388943 5.804379 2.173412 2.183957 1.094723 7.857824 6.380961 4.637882 7.402582 8.523365 8.405163 5.376048 7.050664 5.886851 4.352508 8.005255 5.253993 2.521120 2.522193 0.000000 7.405286 9.314678 5.905001 4.672726 6.940618 6.323223 5.199833 3.455613 6.586465 7.410398 8.350012 6.058229 2.172889 3.920046 8.168781 6.941373 7.966840 1.096089 3.437850 8.088591 2.181049 4.864426 7.401667 8.523192 8.996843 8.867659 5.428703 2.501517 5.013457 9.090806 7.048437 8.771134 0.000000 5.163176 6.554133 5.200773 4.707892 6.547957 4.887583 5.911482 3.452581 6.912938 5.160994 7.605592 4.992472 3.914857 2.171568 5.565141 5.370387 5.664554 3.437261 1.096129 5.591937 2.179703 6.204791 7.953288 7.772745 8.570263 7.594792 5.202373 5.010772 2.494607 6.131883 5.818716 6.296970 4.347011 0.000000 7.088254 8.756312 6.365624 5.424745 7.649247 6.359940 6.367916 3.952884 7.654450 7.060917 8.927250 6.154054 3.444393 3.446566 7.561249 6.687256 7.393488 2.184126 2.183744 7.659820 1.095707 6.305626 8.619681 9.073131 9.772147 9.177969 5.908394 4.349375 4.345914 8.305149 6.844042 8.035917 2.517536 2.515580 0.000000 0.995797 2.386780 3.698071 4.303620 3.882191 3.901740 4.770671 4.887030 4.540862 3.271393 4.167262 5.283278 6.236987 4.532478 4.374232 6.014165 5.641207 7.093454 5.658703 1.963395 6.856034 5.507241 5.165067 4.898849 4.861885 3.464361 5.958993 6.776719 3.625159 4.445914 7.090434 6.520397 8.133051 5.790859 7.759113 0.000000 C18H15NO2 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 0 262.19809999999984 AuxInfo=1/0/N:11,21,18,19,17,16,13,14,15,12,9,7,5,8,10,4,6,20,3,1,2/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:36OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s5s7;s6;s5;s6;s8;s8;s10;s12;s15s16;s13;s14;s1s2s10;s18s19;s7;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4399250 0.2676377 0.2199431 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= 12246 NPrTT= 63321 LenC2= 11169 LenP2D= 36488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -898.571957041231 -898.689722897276 -0.117765856045 -898.741232847842 -0.051509950566 -898.199133717989 0.542099129853 -898.904524163160 -0.705390445171 -898.939505086063 -0.034980922902 -898.946569252663 -0.007064166600 -898.946815142352 -0.000245889689 -898.946858798481 -0.000043656129 -898.946864496858 -0.000005698377 -898.947117382023 -0.000252885165 -898.947121227040 -0.000003845017 -898.947119623678 0.000001603363 -898.947121449982 -0.000001826304 -898.947121519339 -0.000000069357 -898.947121520293 -0.000000000954 -898.947121520456 -0.000000000163 -898.947121520492 -0.000000000035 -898.947121520 18 8.944590596455e+02 -5.282932835025e+03 1.894594892049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 5.80D+02 1.35D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.62D+02 2.90D+00. 108 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.48D-01 6.70D-02. 108 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.04D-04 1.32D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.02D-08 2.76D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.06D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.54D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.717 6.198 227.510 9.014 -2.394 151.043 482.499 1.954 458.484 51.691 -13.959 287.229 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5086.600S 2017-11-17T06:53:42.000+01:00 -18.81691 -18.77246 -14.04790 -10.04782 -9.97340 -9.94576 -9.93156 -9.93035 -9.92891 -9.92779 -9.92695 -9.92509 -9.91568 -9.90186 -9.90126 -9.90036 -9.89950 -9.89834 -9.89746 -9.88372 -9.88297 -1.02407 -0.94196 -0.90485 -0.80471 -0.77197 -0.73531 -0.71687 -0.70483 -0.67371 -0.66884 -0.66746 -0.61673 -0.60499 -0.57702 -0.55167 -0.54376 -0.53851 -0.51965 -0.50797 -0.47455 -0.47203 -0.44593 -0.43404 -0.42832 -0.41810 -0.40511 -0.40306 -0.39850 -0.39698 -0.38438 -0.37966 -0.37210 -0.36710 -0.35400 -0.35270 -0.35146 -0.34329 -0.33778 -0.33298 -0.32717 -0.31869 -0.31037 -0.30105 -0.29409 -0.28173 -0.25470 -0.25279 -0.23919 -0.23021 -0.22061 -0.20566 -0.16782 -0.09853 -0.06193 -0.04523 -0.03241 -0.01820 0.01413 0.03368 0.04596 0.07726 0.08330 0.09207 0.10193 0.10759 0.11921 0.12258 0.12381 0.13153 0.13503 0.13609 0.14331 0.14540 0.14727 0.15193 0.16114 0.16744 0.17301 0.18150 0.18347 0.19470 0.20408 0.20628 0.21222 0.21684 0.22180 0.22704 0.22976 0.24612 0.24786 0.25787 0.26346 0.26788 0.27214 0.28443 0.29283 0.30324 0.31156 0.32422 0.32433 0.33018 0.33267 0.33718 0.34037 0.34712 0.35271 0.35527 0.36613 0.36923 0.37117 0.37460 0.37713 0.38058 0.38787 0.39674 0.40071 0.40392 0.41470 0.41687 0.42679 0.43063 0.43213 0.43878 0.44304 0.44874 0.45392 0.45672 0.47134 0.47828 0.48998 0.49331 0.50540 0.52567 0.52980 0.54948 0.55364 0.56947 0.58433 0.59192 0.59442 0.60422 0.60942 0.62499 0.63254 0.63857 0.64332 0.65533 0.66380 0.66817 0.68688 0.70229 0.70908 0.71950 0.74129 0.76053 0.76635 0.78809 0.80899 0.81969 0.84488 0.84987 0.86574 0.89888 0.90597 0.92686 0.93212 0.94154 0.94562 0.95095 0.97620 0.98406 0.99216 1.00695 1.02226 1.06231 1.06927 1.09182 1.09751 1.11067 1.12301 1.13487 1.14361 1.15315 1.17958 1.20249 1.22042 1.23949 1.24631 1.29465 1.31064 1.32710 1.36162 1.40125 1.47324 1.50327 1.55705 1.63141 1.73526 22.26466 22.34561 22.45004 22.48445 22.51243 22.55554 22.55902 22.56622 22.59206 22.62613 22.65204 22.65482 22.67324 22.69585 22.72039 22.76206 22.76611 22.78891 31.57136 41.46098 41.54410 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 N C C 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 H H H -0.405860 -0.243087 -0.345705 0.291229 0.355083 0.305151 -0.420778 0.310215 -0.416436 0.144079 -0.811115 -0.330835 -0.417869 -0.353447 -0.358554 -0.213683 -0.235075 -0.231255 -0.242201 0.057550 -0.248033 0.253469 0.247335 0.238565 0.241932 0.247348 0.274013 0.242733 0.253932 0.275008 0.238248 0.239467 0.222584 0.223189 0.226560 0.386241 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 O O N C C C C C C C C C C C C C C C C C C -0.019619 -0.243087 -0.345705 0.291229 0.355083 0.305151 -0.167309 0.310215 -0.169101 0.144079 -0.083270 -0.056822 -0.175136 -0.099515 -0.083545 0.024564 0.004392 -0.008670 -0.019012 0.057550 -0.021473 0.00000 -7.61069052e-02 -4.48052089e-01 -5.67984500e-01 2.52717308e+02 6.19782288e+00 2.27509669e+02 9.01391249e+00 -2.39445843e+00 1.51043357e+02 -13.6531 -3.0776 -0.0006 -0.0002 0.0002 5.6681 32.6237 35.6513 40.0646 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 32.5078 35.6222 39.9662 57.2558 77.6266 92.4322 110.3411 129.7901 146.6293 180.8379 203.4496 248.5076 264.9842 302.2356 311.3798 339.4918 373.3707 407.8459 413.0106 430.3719 455.6817 517.4515 538.9430 563.1073 589.5553 597.1358 613.2737 623.8411 633.7893 665.0357 680.1929 693.4420 702.0868 705.8434 758.5173 762.3000 777.1911 780.6520 785.9732 846.4917 849.9509 893.2755 915.3456 923.0324 972.7001 974.7218 975.4510 987.2798 991.5627 994.7960 1001.3558 1010.0443 1026.2077 1041.4919 1042.4993 1055.8232 1079.8467 1085.6238 1114.6517 1161.0342 1171.1789 1175.9699 1191.5087 1213.2344 1262.9389 1274.2526 1309.5631 1316.5025 1326.7582 1338.6421 1365.5358 1376.1165 1390.9468 1407.6980 1436.0439 1440.7433 1463.6815 1469.4325 1476.7480 1482.9217 1530.5682 1564.6526 1576.5835 1582.0645 1606.2816 1614.4826 1628.4340 2970.5287 3040.3118 3092.3350 3120.8559 3128.5799 3139.0654 3142.5782 3151.9836 3154.8755 3164.0714 3166.3515 3174.8433 3203.2397 3224.0808 3515.0225 5.9014 9.8926 4.3981 4.7237 3.9433 4.7239 3.6495 2.4266 1.6145 3.2443 4.3698 5.1952 3.8020 4.6808 4.4874 6.5083 4.4324 2.8738 3.7706 5.1257 3.9005 3.5551 4.3422 3.3271 1.7210 2.6144 5.5538 3.5135 5.7761 4.7800 4.2995 4.6599 1.9064 4.1528 4.3101 1.6250 3.6532 1.5106 1.5028 1.3831 1.2474 1.4221 1.5483 4.6513 1.6521 1.4460 1.4740 4.6436 1.3671 3.8563 1.3463 4.5138 2.3033 1.3752 1.4473 1.9886 1.6951 2.2703 2.1771 1.5957 1.0542 1.0667 1.1188 1.6345 1.6771 2.8346 1.8246 2.6415 2.6331 4.7930 3.7168 9.2195 4.6504 1.2511 2.3951 2.5848 1.1188 2.1828 1.1597 2.8473 5.7208 5.4348 6.9630 6.2798 6.3905 6.1608 8.7330 1.0387 1.0977 1.0962 1.0844 1.0879 1.0861 1.0935 1.0902 1.0959 1.0950 1.1000 1.1008 1.0923 1.1037 1.0641 0.0037 0.0074 0.0041 0.0091 0.0140 0.0238 0.0262 0.0241 0.0205 0.0625 0.1066 0.1890 0.1573 0.2519 0.2563 0.4420 0.3641 0.2816 0.3789 0.5594 0.4772 0.5608 0.7431 0.6216 0.3524 0.5492 1.2307 0.8056 1.3670 1.2456 1.1720 1.3202 0.5537 1.2190 1.4611 0.5564 1.3001 0.5424 0.5470 0.5839 0.5309 0.6686 0.7643 2.3348 0.9210 0.8094 0.8264 2.6668 0.7919 2.2485 0.7954 2.7131 1.4291 0.8789 0.9267 1.3061 1.1646 1.5765 1.5937 1.2674 0.8520 0.8691 0.9358 1.4175 1.5761 2.7118 1.8436 2.6973 2.7309 5.0604 4.0834 10.2865 5.3011 1.4607 2.9101 3.1612 1.4121 2.7769 1.4901 3.6891 7.8961 7.8391 10.1972 9.2607 9.7147 9.4614 13.6445 5.4001 5.9783 6.1759 6.2227 6.2739 6.3058 6.3625 6.3814 6.4265 6.4590 6.4975 6.5375 6.6032 6.7592 7.7463 0.6082 1.2575 0.3976 0.6996 0.8267 0.8231 0.2549 1.4330 0.5094 0.4097 1.1301 1.2846 3.2711 0.6297 1.3104 1.1584 3.2683 0.2061 5.3225 9.3018 4.7955 1.7362 7.3492 4.3885 46.4934 47.6547 0.5533 2.5367 7.6954 9.5926 15.1592 28.2061 43.4893 25.7327 9.1820 90.4939 21.9500 19.5515 52.2807 0.2086 0.4179 0.1350 3.6484 3.7191 3.0863 2.8221 0.5782 1.2748 0.0585 1.8107 0.1538 142.1538 9.2976 15.1901 3.9392 31.7639 12.0363 4.5465 22.6474 46.7427 0.0932 0.7919 2.3274 18.5734 3.1075 5.0060 3.1284 44.3725 25.2072 30.0449 32.3606 19.4175 35.1245 3.0016 3.8949 75.9054 13.3936 24.6107 9.0899 59.5686 60.0166 4.7746 5.1393 1.5089 54.9492 49.2314 295.8361 48.4867 18.0385 18.4440 3.6581 3.3611 1.8475 27.1925 6.3459 38.0879 6.8782 13.9015 14.7074 9.1249 3.7781 40.6227 8 8 7 6 6 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 1 1 1 0.27 0.17 -0.04 0.14 -0.08 -0.09 -0.01 0.02 0.06 -0.02 0.01 0.02 -0.02 0.03 0.07 -0.02 0.02 0.06 -0.03 0.01 0.01 -0.02 0.00 -0.02 -0.03 0.02 0.05 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