Gaussian 09 GINC-KIMIK2034 CBGUSER 000219406 EM64L-G09RevD.01 28-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,9,10,4,11,12,5,6,8,13,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s6;s6;s9;s10;s1s11s12;s8;s8;s14;s15;s16s17;s1;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-340.inp" -scrdir="/scratch/" chk=000219406.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 000219406 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 19 13 19 3 36 7 5 6 20 21 7 22 23 9 10 8 14 15 11 24 12 25 13 26 13 27 16 28 17 29 18 30 18 31 32 33 34 35 1.3793 1.4471 1.3904 1.0148 1.3012 1.5375 1.5032 1.1098 1.1102 1.5126 1.1121 1.11 1.4091 1.3993 1.4872 1.4019 1.4023 1.3887 1.0904 1.3997 1.09 1.4113 1.0874 1.3985 1.084 1.3977 1.0886 1.3975 1.0892 1.3987 1.0888 1.3988 1.0889 1.0885 1.0936 1.0979 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 2 5 5 5 6 6 20 4 4 4 7 7 22 4 4 9 3 3 5 7 7 14 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 19 36 7 6 20 21 20 21 21 7 22 23 22 23 23 9 10 10 5 8 8 14 15 15 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.8022 102.4638 114.5785 110.6048 109.7553 109.9551 110.5128 110.6948 105.1859 110.82 109.7386 110.2468 110.9741 109.2932 105.6445 120.0337 120.4706 119.4946 116.4507 127.005 116.5442 119.8882 119.8739 120.2371 120.7124 119.6668 119.6209 120.9641 119.9431 119.0927 118.6625 121.8533 119.4842 118.4199 119.8771 121.7029 112.5488 125.7051 121.7461 119.6977 120.1401 120.1599 119.7122 119.9651 120.3196 120.1791 119.8322 119.9885 120.164 119.8368 119.9987 120.0083 119.9991 119.9922 110.3639 101.7825 110.3653 110.9687 111.9565 110.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 36 2 2 6 6 6 20 20 20 21 21 21 5 5 20 20 21 21 4 4 22 22 23 23 4 4 10 10 4 4 9 9 3 3 5 5 7 7 15 15 7 7 14 14 6 6 24 24 6 6 25 25 9 9 26 26 10 10 27 27 8 8 28 28 8 8 29 29 14 14 30 30 15 15 31 31 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 19 19 19 3 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 33 34 35 7 5 8 7 22 23 7 22 23 7 22 23 9 10 9 10 9 10 3 8 3 8 3 8 11 24 11 24 12 25 12 25 14 15 14 15 16 28 16 28 17 29 17 29 13 26 13 26 13 27 13 27 1 12 1 12 1 11 1 11 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -179.8483 0.1711 -62.2216 179.9156 62.0562 178.5583 179.996 0.0788 -178.2177 58.8737 -57.0848 59.5873 -63.3212 -179.2797 -55.6589 -178.5674 65.4741 -85.8154 93.8025 35.9346 -144.4474 152.0584 -28.3236 -110.8041 69.122 11.3863 -168.6876 127.5018 -52.5722 179.8191 -0.1468 0.1974 -179.7685 -179.8383 0.1822 -0.2183 179.8022 -108.1546 72.1703 71.9283 -107.7468 -179.4134 1.1308 0.2605 -179.1953 179.2333 -1.4135 -0.4407 178.9125 -0.06 179.9213 179.906 -0.1127 0.1004 -179.871 -179.92 0.1086 179.9581 -0.0603 -0.0236 179.9579 -179.9804 0.0406 -0.0095 -179.9885 0.113 -179.7507 179.5687 -0.295 0.248 179.9734 -179.1028 0.6226 -0.3051 179.9408 179.5583 -0.1957 0.1235 179.8776 -179.6014 0.1526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 188 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56395 LenC2= 9373 LenP2D= 30092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.05D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00273 0.00357 0.01047 0.01079 0.01494 0.01602 0.01795 0.01958 0.01969 0.02001 0.02019 0.02065 0.02084 0.02092 0.02096 0.02097 0.02100 0.02103 0.02110 0.02113 0.02119 0.02146 0.02156 0.02187 0.02256 0.03940 0.04179 0.04576 0.05207 0.05441 0.08190 0.09323 0.09936 0.10595 0.12757 0.12936 0.14446 0.15738 0.15982 0.15985 0.15998 0.16000 0.16001 0.16003 0.16007 0.16023 0.16031 0.16066 0.16563 0.20730 0.21598 0.21968 0.22029 0.22101 0.22333 0.22965 0.23853 0.24124 0.24408 0.24918 0.25370 0.25830 0.26471 0.27618 0.31098 0.32001 0.32425 0.32528 0.32620 0.32808 0.33371 0.33946 0.34397 0.34426 0.34719 0.34782 0.34853 0.34949 0.34962 0.34983 0.35076 0.35233 0.35440 0.36050 0.39501 0.41096 0.41488 0.41654 0.41907 0.44401 0.45100 0.45295 0.45505 0.45549 0.45847 0.46009 0.47007 0.49464 0.50574 0.60050 0.78742 RFO step: Lambda=-1.54647958D-08. 1 2 0.00041536 0.00000009 0.00000007 0.00000003 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 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.65681 2.76584 2.78030 1.87385 2.50879 2.95117 2.87463 2.09192 2.08866 2.88863 2.08587 2.09097 2.68803 2.67301 2.81617 2.69863 2.69861 2.65677 2.07340 2.67462 2.07391 2.67987 2.06810 2.67536 2.06777 2.66282 2.06851 2.66590 2.05961 2.67218 2.07065 2.67066 2.07097 2.07065 2.09350 2.07867 2.09348 2.04883 1.76753 1.99771 1.95318 1.88146 1.91036 1.92998 1.92129 1.86505 1.97266 1.90447 1.90700 1.88176 1.93318 1.86110 2.10891 2.11826 2.05571 1.93022 2.26244 2.09045 2.07841 2.15065 2.05399 2.11917 2.08444 2.07954 2.12556 2.08180 2.07579 2.09122 2.12231 2.06965 2.08151 2.08665 2.11502 2.01265 2.17733 2.09319 2.11815 2.09371 2.07116 2.10732 2.08102 2.09484 2.09802 2.08910 2.09606 2.10788 2.08254 2.09274 2.08089 2.10047 2.10183 1.94431 1.83557 1.94437 1.91368 1.91083 1.91371 -3.13585 0.00116 -1.07292 3.13836 1.06638 3.06921 3.12808 -0.00091 -3.13732 1.05241 -0.97628 1.01995 -1.07351 -3.10220 -1.00252 -3.09598 1.15852 -1.32120 1.79342 0.77661 -2.39195 2.83344 -0.33512 -1.94185 1.18857 0.16459 -2.98818 2.19476 -0.95801 3.11421 -0.03623 -0.00135 3.13139 -3.11260 0.03721 0.00282 -3.13056 -2.82226 0.33751 0.33291 -2.79050 -3.13326 0.02780 -0.00884 -3.13097 3.11893 -0.02414 -0.00472 3.13540 -0.00175 3.13524 -3.13451 0.00247 -0.00115 -3.13725 3.13225 -0.00385 3.14070 0.00346 0.00358 -3.13367 -3.13884 -0.00203 -0.00283 3.13397 0.01449 -3.12858 3.13687 -0.00620 0.01277 -3.13547 -3.12734 0.00761 -0.00633 3.13583 3.13674 -0.00428 -0.00717 3.13386 3.14111 -0.00105 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00005 -0.00005 0.00000 -0.00021 0.00005 0.00001 0.00001 0.00004 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00005 0.00010 -0.00007 -0.00007 -0.00004 0.00009 0.00007 0.00010 -0.00008 -0.00020 0.00002 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00007 0.00004 -0.00001 -0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00003 0.00002 0.00001 -0.00022 0.00001 0.00007 0.00005 0.00005 -0.00007 0.00008 0.00008 -0.00004 0.00005 0.00004 -0.00008 -0.00018 -0.00024 -0.00014 -0.00020 -0.00027 -0.00033 0.00005 0.00000 0.00013 0.00009 0.00000 -0.00005 -0.00005 -0.00001 0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00004 0.00008 0.00008 0.00014 0.00014 -0.00007 -0.00008 -0.00007 -0.00008 0.00008 0.00006 0.00008 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00007 0.00008 0.00005 0.00006 -0.00006 -0.00007 -0.00003 -0.00004 -0.00001 0.00000 0.00015 0.00002 -0.00001 -0.00007 0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00006 0.00002 -0.00005 -0.00003 0.00000 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 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-0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00005 0.00004 0.00011 0.00012 -0.00012 -0.00011 -0.00004 0.00012 0.00011 0.00011 -0.00010 -0.00023 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00013 -0.00012 0.00013 0.00011 0.00009 -0.00059 0.00006 -0.00012 0.00014 0.00012 0.00001 0.00020 0.00017 0.00007 0.00012 0.00009 -0.00001 -0.00035 -0.00035 -0.00026 -0.00026 -0.00046 -0.00045 -0.00031 -0.00015 -0.00017 0.00000 -0.00037 -0.00021 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00041 0.00051 0.00021 0.00031 0.00009 0.00005 -0.00001 -0.00005 -0.00014 -0.00006 -0.00004 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00006 0.00003 0.00008 0.00004 0.00000 -0.00003 0.00002 0.00005 0.00005 0.00008 -0.00007 -0.00009 -0.00004 -0.00006 2.65675 2.76587 2.78041 1.87383 2.50877 2.95089 2.87471 2.09193 2.08867 2.88870 2.08588 2.09099 2.68805 2.67300 2.81622 2.69861 2.69861 2.65674 2.07341 2.67461 2.07392 2.67989 2.06812 2.67540 2.06778 2.66284 2.06851 2.66590 2.05962 2.67217 2.07066 2.67068 2.07098 2.07066 2.09352 2.07867 2.09350 2.04882 1.76747 1.99766 1.95322 1.88157 1.91048 1.92986 1.92119 1.86501 1.97278 1.90459 1.90711 1.88166 1.93295 1.86109 2.10891 2.11826 2.05571 1.93024 2.26244 2.09044 2.07844 2.15062 2.05399 2.11917 2.08443 2.07956 2.12556 2.08183 2.07577 2.09125 2.12234 2.06958 2.08154 2.08662 2.11501 2.01267 2.17737 2.09314 2.11814 2.09371 2.07117 2.10733 2.08099 2.09486 2.09802 2.08911 2.09605 2.10787 2.08256 2.09274 2.08089 2.10045 2.10184 1.94430 1.83556 1.94435 1.91371 1.91082 1.91373 -3.13597 0.00104 -1.07279 3.13847 1.06648 3.06862 3.12815 -0.00103 -3.13717 1.05253 -0.97627 1.02014 -1.07334 -3.10214 -1.00240 -3.09588 1.15850 -1.32155 1.79307 0.77634 -2.39222 2.83298 -0.33558 -1.94216 1.18842 0.16442 -2.98819 2.19439 -0.95821 3.11423 -0.03622 -0.00134 3.13140 -3.11262 0.03718 0.00279 -3.13058 -2.82185 0.33802 0.33312 -2.79019 -3.13317 0.02784 -0.00885 -3.13102 3.11879 -0.02419 -0.00476 3.13544 -0.00173 3.13523 -3.13450 0.00247 -0.00115 -3.13724 3.13226 -0.00384 3.14068 0.00343 0.00357 -3.13368 -3.13882 -0.00201 -0.00282 3.13399 0.01450 -3.12859 3.13692 -0.00618 0.01285 -3.13542 -3.12733 0.00758 -0.00631 3.13587 3.13680 -0.00421 -0.00724 3.13376 3.14107 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.002904 0.000415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.541347e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 19 13 19 3 36 7 5 6 20 21 7 22 23 9 10 8 14 15 11 24 12 25 13 26 13 27 16 28 17 29 18 30 18 31 32 33 34 35 1.4059 1.4636 1.4713 0.9916 1.3276 1.5617 1.5212 1.107 1.1053 1.5286 1.1038 1.1065 1.4224 1.4145 1.4903 1.4281 1.428 1.4059 1.0972 1.4153 1.0975 1.4181 1.0944 1.4157 1.0942 1.4091 1.0946 1.4107 1.0899 1.4141 1.0957 1.4133 1.0959 1.0957 1.1078 1.1 1.1078 -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 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 13 3 2 5 5 5 6 6 20 4 4 4 7 7 22 4 4 9 3 3 5 7 7 14 6 6 11 6 6 12 9 9 13 10 10 13 1 1 11 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 1 1 33 33 34 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 19 19 19 19 36 7 6 20 21 20 21 21 7 22 23 22 23 23 9 10 10 5 8 8 14 15 15 11 24 24 12 25 25 13 26 26 13 27 27 11 12 12 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 33 34 35 34 35 35 117.3891 101.272 114.4604 111.909 107.7997 109.4554 110.58 110.0821 106.8596 113.0252 109.1184 109.263 107.8167 110.7631 106.6333 120.8316 121.3674 117.7837 110.5936 129.6285 119.7742 119.0841 123.2234 117.6847 121.4192 119.4297 119.1491 121.7857 119.2785 118.9341 119.8181 121.5993 118.5821 119.2616 119.556 121.1816 115.3165 124.7517 119.9312 121.361 119.961 118.6689 120.7408 119.2336 120.0256 120.2078 119.6967 120.0955 120.7726 119.321 119.9053 119.2263 120.3478 120.4259 111.4009 105.1707 111.404 109.6455 109.4825 109.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 19 19 13 13 13 36 2 2 6 6 6 20 20 20 21 21 21 5 5 20 20 21 21 4 4 22 22 23 23 4 4 10 10 4 4 9 9 3 3 5 5 7 7 15 15 7 7 14 14 6 6 24 24 6 6 25 25 9 9 26 26 10 10 27 27 8 8 28 28 8 8 29 29 14 14 30 30 15 15 31 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 19 19 19 3 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 33 34 35 7 5 8 7 22 23 7 22 23 7 22 23 9 10 9 10 9 10 3 8 3 8 3 8 11 24 11 24 12 25 12 25 14 15 14 15 16 28 16 28 17 29 17 29 13 26 13 26 13 27 13 27 1 12 1 12 1 11 1 11 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -179.6708 0.0663 -61.4738 179.8146 61.0993 175.853 179.226 -0.0522 -179.7551 60.2987 -55.9369 58.4386 -61.5076 -177.7431 -57.4401 -177.3863 66.3781 -75.6993 102.7555 44.4963 -137.0489 162.3442 -19.201 -111.2596 68.1 9.43 -171.2104 125.7508 -54.8897 178.4312 -2.0761 -0.0776 179.4152 -178.3389 2.132 0.1613 -179.3677 -161.7039 19.3379 19.0745 -159.8837 -179.5223 1.5926 -0.5065 -179.3915 178.7015 -1.3828 -0.2704 179.6453 -0.1 179.6359 -179.5941 0.1418 -0.0659 -179.7512 179.4646 -0.2206 179.9488 0.198 0.2049 -179.5458 -179.8422 -0.1164 -0.1622 179.5635 0.8301 -179.2545 179.7291 -0.3554 0.7319 -179.6489 -179.1831 0.436 -0.3627 179.6698 179.7222 -0.2453 -0.4107 179.5568 179.9724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,14,15,9,10,4,11,12,5,6,8,13,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s6;s6;s9;s10;s1s11s12;s8;s8;s14;s15;s16s17;s1;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.907847 0.000000 8.562536 1.390370 0.000000 5.660844 4.548476 3.402113 0.000000 6.361131 3.657424 2.394713 1.537465 0.000000 4.158557 5.926684 4.673208 1.503205 2.500018 0.000000 7.844102 2.265254 1.301235 2.510971 1.512613 3.838860 0.000000 8.525893 2.775730 2.496901 3.144993 2.551542 4.496266 1.487201 0.000000 3.606290 6.504430 5.182613 2.523012 3.295913 1.409118 4.646337 5.578628 0.000000 3.709831 6.895256 5.699963 2.520153 3.367452 1.399350 4.676258 5.011785 2.425992 0.000000 2.321085 7.849191 6.504193 3.803639 4.522555 2.431660 5.948051 6.834221 1.388710 2.807436 0.000000 2.471847 8.190226 6.938422 3.812343 4.585818 2.435767 5.982374 6.385441 2.813409 1.399734 2.454524 0.000000 1.379343 8.589442 7.263550 4.288656 5.036905 2.785458 6.502345 7.161782 2.408425 2.403829 1.411328 1.398510 0.000000 8.863997 3.691487 3.486997 4.015119 3.236926 5.124609 2.501010 1.401924 6.302130 5.334245 7.426998 6.626129 7.549229 0.000000 9.121807 3.199715 3.255588 3.606320 3.535787 5.027668 2.501160 1.402311 6.118451 5.548113 7.404926 6.946587 7.744848 2.431435 0.000000 9.739796 4.697461 4.735221 5.039827 4.515692 6.106710 3.782512 2.420858 7.385643 6.113269 8.464754 7.377499 8.443223 1.397716 2.800567 0.000000 9.971321 4.324937 4.568825 4.719780 4.732626 6.023464 3.782549 2.421159 7.227910 6.297237 8.443031 7.662642 8.615179 2.800955 1.397470 2.422851 0.000000 10.259171 4.962763 5.176390 5.335927 5.133085 6.502849 4.282572 2.795417 7.797200 6.553434 8.926983 7.861202 8.937002 2.423963 2.423671 1.398715 1.398836 0.000000 1.447118 10.880209 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9.485838 4.893994 4.303678 3.725145 2.889456 2.451949 8.903990 10.811474 9.743096 11.502835 11.027180 0.000000 6.246113 4.442513 3.298165 1.106997 2.172848 2.173319 2.788861 3.587434 2.779603 3.371858 4.145294 4.577420 4.882310 4.071998 4.505391 5.238486 5.571773 5.896201 7.236899 0.000000 6.268604 4.933860 3.888762 1.105272 2.193249 2.165699 2.806512 2.946034 3.449829 2.668695 4.621167 4.076247 4.872176 2.815098 4.028914 3.824754 4.776844 4.705693 6.953165 1.776735 0.000000 6.338825 3.818090 2.348696 2.187783 1.103795 2.797332 2.141841 3.501047 3.012688 3.950355 4.234626 4.960206 5.072212 4.020944 4.700942 5.428220 5.946033 6.260157 7.396149 2.502936 3.097667 0.000000 6.313585 4.403466 3.133537 2.191656 1.106492 2.766441 2.181775 2.878285 3.604067 3.344330 4.657264 4.465596 5.018222 2.771207 4.294089 4.117285 5.260035 5.201388 7.073729 3.087556 2.563434 1.772538 0.000000 4.549501 5.998887 4.615502 2.763817 3.256934 2.181949 4.474726 5.668009 1.097195 3.426369 2.164046 3.920756 3.433452 6.015445 6.785010 7.317278 7.954701 8.199762 5.853532 2.632125 3.799251 2.723149 3.831958 0.000000 4.661848 7.115360 5.917848 2.764528 3.683922 2.173383 4.799798 4.905022 3.426903 1.097463 3.912563 2.170396 3.432362 4.169439 6.122017 4.900912 6.630307 6.114314 4.956145 3.665968 2.429544 4.368604 3.386579 4.338338 0.000000 2.561715 8.425725 6.995403 4.746794 5.315705 3.465308 6.734255 7.823997 2.187840 3.909353 1.094393 3.435030 2.166511 7.862213 9.058799 9.081805 10.127742 10.150657 4.021944 4.885350 5.592344 4.826712 5.495148 2.513900 5.006685 0.000000 2.792285 9.235831 7.899380 4.734061 5.573035 3.454188 6.936698 7.269008 3.917675 2.174484 3.452971 1.094214 2.192203 6.536000 8.551050 7.252958 9.100264 8.529995 2.588060 5.499941 4.752104 5.902436 5.179315 5.014828 2.486071 4.346820 0.000000 7.469727 4.829099 4.018563 3.037228 2.597958 3.867838 2.722407 2.190621 5.107411 3.943841 6.125912 5.194513 6.163772 1.094608 3.443365 2.159555 3.907525 3.429695 7.939118 3.925336 2.549166 3.625801 2.064030 5.491998 3.370536 7.105129 5.607492 0.000000 10.565124 2.112154 2.893415 4.824848 4.269207 6.333573 2.792642 2.178851 7.174172 7.154386 8.554410 8.547379 9.168137 3.434147 1.089897 3.915406 2.171818 3.440098 11.393011 4.680261 4.603911 4.856390 4.829473 6.894252 6.858280 9.291257 9.243107 4.350110 0.000000 9.323918 6.270728 5.923486 5.134411 4.981765 5.967840 4.687045 3.460912 7.330827 5.716183 8.277238 6.881249 8.082973 2.171647 3.921250 1.095739 3.435054 2.180390 9.519918 5.872755 4.276941 6.045416 4.539407 7.790144 4.803154 9.319373 6.992704 2.477099 5.011089 0.000000 11.942838 4.538178 5.236416 6.351915 6.027096 7.789796 4.733626 3.454453 8.892121 8.256434 10.202691 9.657820 10.548880 3.909008 2.169193 3.434072 1.095912 2.177766 12.538738 6.395665 5.733411 6.860325 6.302000 8.833944 7.653815 11.074837 10.133976 5.003436 2.492815 4.344303 0.000000 11.434381 6.181447 6.403578 6.492940 6.314220 7.664826 5.448924 3.959563 8.977328 7.694798 10.109077 8.986710 10.115679 3.441585 3.447918 2.183095 2.183204 1.095742 11.750310 6.891339 5.625412 7.337411 6.211419 9.220697 6.844133 11.108441 9.206017 4.332800 4.344801 2.517131 2.514553 0.000000 2.133725 10.935456 9.516305 6.643442 7.229237 5.211595 8.705566 9.230914 5.127584 4.232209 4.097563 2.877892 2.777724 8.538842 10.590470 9.330153 11.229561 10.667647 1.107834 7.369103 6.890156 7.283949 6.747983 6.129037 4.753486 4.523767 2.385044 7.520366 11.236667 9.028995 12.291622 11.362645 0.000000 2.048120 11.998111 10.552465 7.648798 8.363694 6.137572 9.869420 10.526601 5.718028 5.370297 4.433871 3.962480 3.329803 9.973691 11.859611 10.831082 12.579933 12.119165 1.099987 8.185338 8.004459 8.277853 8.051758 6.597573 6.052863 4.490027 3.681859 9.000350 12.414186 10.605017 13.615865 12.847176 1.804621 0.000000 2.133755 11.217471 9.829344 6.646748 7.579034 5.205502 9.010246 9.489210 5.121665 4.226145 4.092627 2.873635 2.775107 8.859827 10.754261 9.597678 11.358906 10.840251 1.107822 7.195863 6.808971 7.700547 7.306224 6.120450 4.743864 4.517169 2.378588 7.950213 11.365937 9.339615 12.367518 11.506324 1.809202 1.804630 0.000000 10.394908 0.991601 1.928278 5.262830 4.277989 6.533296 3.107344 3.851188 6.819013 7.704894 8.145428 8.915915 9.106844 5.219108 3.764590 6.215954 5.060548 6.158667 11.486347 4.936951 5.670934 4.136635 5.005866 6.173327 7.816856 8.585804 9.817494 5.688531 3.001355 7.236788 5.403540 7.148003 11.397583 12.375457 11.700449 0.000000 0.8021514 0.1420413 0.1236154 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11026 NPrTT= 56395 LenC2= 9292 LenP2D= 29752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.650706150228 -823.739629930824 -0.088923780596 -823.888170035219 -0.148540104395 -823.550814346847 0.337355688372 -823.899901236299 -0.349086889452 -823.937784426672 -0.037883190374 -823.938254977587 -0.000470550915 -823.938318823857 -0.000063846270 -823.938323173880 -0.000004350023 -823.938459050257 -0.000135876377 -823.938458815998 0.000000234259 -823.938459373106 -0.000000557108 -823.938459390432 -0.000000017326 -823.938459424741 -0.000000034309 -823.938459427396 -0.000000002655 -823.938459427418 -0.000000000022 -823.938459427423 -0.000000000005 -823.938459427 17 8.206412451812e+02 -4.501606627121e+03 1.566321114312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86218533e-02 -7.60844401e-01 -8.61054813e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011483621 0.002968141 -0.000750322 0.041812693 0.026445238 0.004643608 -0.038765340 0.009897663 -0.006952389 0.002709365 -0.004031997 0.009793646 0.001639297 0.008170598 -0.009278404 0.008378702 0.000423480 0.006820954 -0.007865205 -0.010267694 -0.006193858 -0.002585108 0.012881607 -0.000537587 0.002906510 0.005497395 0.000654923 0.003145518 -0.003478130 -0.000733381 0.000928737 -0.000309763 -0.000504979 -0.001766473 -0.004808330 -0.001833442 -0.004665750 0.012269018 0.001541854 -0.002678075 -0.001068067 -0.005440396 0.001122016 0.002966213 0.005691028 0.001928449 -0.006483526 -0.007975620 0.003246106 -0.001254449 0.009977162 0.006119716 -0.008407582 0.001856491 -0.009666328 0.009784439 0.000701542 0.000129342 0.001311741 -0.003338250 -0.001146171 0.000688359 -0.002982416 0.004276071 -0.001353229 0.003073774 -0.000250141 -0.001726479 0.002949433 0.001876886 0.003792826 0.001542100 0.003847035 -0.002750695 0.000585241 -0.004135624 0.001652096 -0.000066338 -0.002652236 -0.006332629 -0.001431743 -0.001886767 0.001209110 -0.004361927 -0.000998689 0.002790935 0.002617038 0.001214053 -0.003121599 -0.003538568 0.001760815 -0.000977616 0.004351693 0.002908827 -0.004055662 0.000855965 0.001793982 -0.006738833 -0.006600878 -0.002946985 -0.007588584 -0.001788967 0.000483272 -0.008638722 0.003960224 0.001265122 -0.019355273 0.002692790 0.041812693 0.007949153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.953005100903 -823.953065168035 -0.000060067132 -823.953185315125 -0.000120147090 -823.953182243548 0.000003071576 -823.953185986842 -0.000003743294 -823.953185959049 0.000000027793 -823.953186017748 -0.000000058699 -823.953186019910 -0.000000002162 -823.953186020067 -0.000000000156 -823.953186020082 -0.000000000015 -823.953186020 10 8.197956485313e+02 -4.465120088278e+03 1.548513500187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 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 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85936 0.94531 0.90182 1.04470 1.09458 1.28922 0.26188 0.28030 0.45852 1.13252 0.85925 0.96269 0.93595 1.00205 1.06009 1.31600 0.33505 0.29895 0.54481 1.16030 0.82967 0.93402 0.81823 0.79147 1.06366 0.88339 0.08468 0.22245 0.29392 1.17426 0.81413 0.72032 0.71074 0.86563 0.92837 0.87915 0.09480 0.24585 0.15324 1.17428 0.81411 0.72422 0.68875 0.84470 0.93752 0.88508 0.09444 0.21434 0.14672 1.17438 0.81400 0.75296 0.39737 0.89480 0.90629 0.78420 -0.14897 -0.28268 0.17894 1.17444 0.81388 0.76946 0.38397 0.90924 0.86642 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9.7526 7.1584 5.2545 2.1329 9.4212 -11.5540 9.7526 7.1584 5.2545 -4.4492 27.2960 -17.2335 14.2299 -68.5265 -0.7401 2.3234 2.7152 -6.5289 -9.6769 -8311.2273 -1325.7446 -314.2386 160.5617 101.9366 -79.8090 -32.7513 -227.8631 -68.7389 -1389.0622 -1602.6938 -333.3108 56.5035 -56.9644 -60.6795 0 -823.953186 8.868E-9 1.497E-5 1.5857224,7.0044169,-8.5901393,7.2507837,5.3220741,3.9065814 C01 [X(C16H17N1O2)] -0.0454207 -0.8521672 -0.106826 @ 0.000011657 0.000012258 0.000013403 0.000017285 0.000008792 0.000018501 -0.000019994 0.000007729 0.000002839 0.000061369 0.000030686 -0.000050726 -0.000057671 -0.000026707 0.000063463 -0.000011380 -0.000010689 0.000007253 0.000005736 0.000005249 0.000002879 0.000006216 -0.000002990 -0.000008134 -0.000015502 -0.000001995 0.000005873 -0.000003790 0.000000843 -0.000002381 0.000027829 -0.000002953 0.000011842 0.000019550 0.000001516 0.000003204 -0.000038905 0.000005058 -0.000003488 0.000001011 0.000008350 -0.000007287 0.000005596 -0.000011710 -0.000007767 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AuxInfo=1/0/N:19,18,16,17,14,15,9,10,4,11,12,5,6,8,13,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s6;s6;s9;s10;s1s11s12;s8;s8;s14;s15;s16s17;s1;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000219406 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,9,10,4,11,12,5,6,8,13,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s6;s6;s9;s10;s1s11s12;s8;s8;s14;s15;s16s17;s1;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14986.inp" -scrdir="/scratch/" chk=000219406-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 000219406 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000185 0.000054 0.102647 0.028840 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.8577335435 224 524 224 68 68 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,14,15,9,10,4,11,12,5,6,8,13,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s6;s6;s9;s10;s1s11s12;s8;s8;s14;s15;s16s17;s1;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.052109 0.000000 8.603242 1.471272 0.000000 5.775491 4.670821 3.420355 0.000000 6.492050 3.714333 2.350895 1.561692 0.000000 4.255199 6.035356 4.673648 1.521185 2.554552 0.000000 7.999376 2.354715 1.327592 2.577389 1.528598 3.921662 0.000000 8.773339 2.893627 2.550901 3.262426 2.611494 4.652424 1.490255 0.000000 3.686892 6.512782 5.093491 2.560337 3.277562 1.422445 4.671264 5.683561 0.000000 3.764796 7.113869 5.798132 2.560240 3.520992 1.414494 4.848020 5.270718 2.428973 0.000000 2.385970 7.871304 6.431499 3.859114 4.540383 2.466760 5.998933 6.972074 1.405902 2.815156 0.000000 2.500024 8.389217 7.016910 3.869331 4.729846 2.472467 6.148168 6.646057 2.823617 1.415349 2.453349 0.000000 1.405924 8.718970 7.285167 4.373510 5.143884 2.852626 6.635185 7.388708 2.443442 2.442625 1.418124 1.415742 0.000000 8.390484 4.280721 3.770160 3.414663 2.975268 4.537040 2.515784 1.428054 5.766875 4.767047 6.904029 6.094450 7.045526 0.000000 10.092767 2.788154 3.146157 4.429073 3.918640 5.898100 2.567527 1.428040 6.899623 6.542735 8.233574 7.943642 8.695291 2.444094 0.000000 9.384619 5.238253 4.999012 4.626295 4.372304 5.684966 3.821734 2.473742 6.998138 5.695463 8.078876 6.978119 8.072129 1.409103 2.825553 0.000000 10.924194 4.112227 4.546491 5.408617 5.056464 6.811058 3.852517 2.467591 7.949184 7.236574 9.232554 8.630069 9.536882 2.813115 1.410735 2.438918 0.000000 10.616223 5.178983 5.321986 5.503766 5.251802 6.732908 4.353248 2.863822 8.004952 6.881832 9.176695 8.214546 9.271506 2.447484 2.455109 1.414055 1.413251 0.000000 1.463620 11.061717 9.632014 6.650882 7.398539 5.156983 8.887349 9.485838 4.893993 4.303679 3.725144 2.889456 2.451948 8.903990 10.811474 9.743096 11.502834 11.027181 0.000000 6.246113 4.442513 3.298166 1.106998 2.172849 2.173319 2.788861 3.587434 2.779603 3.371858 4.145295 4.577420 4.882311 4.071999 4.505391 5.238485 5.571773 5.896201 7.236899 0.000000 6.268603 4.933860 3.888763 1.105272 2.193249 2.165699 2.806513 2.946034 3.449829 2.668694 4.621167 4.076246 4.872176 2.815098 4.028914 3.824753 4.776844 4.705693 6.953165 1.776735 0.000000 6.338825 3.818090 2.348696 2.187784 1.103795 2.797332 2.141842 3.501048 3.012688 3.950355 4.234626 4.960206 5.072213 4.020944 4.700942 5.428220 5.946033 6.260157 7.396148 2.502937 3.097667 0.000000 6.313586 4.403466 3.133537 2.191656 1.106492 2.766442 2.181775 2.878285 3.604067 3.344330 4.657265 4.465596 5.018223 2.771206 4.294088 4.117285 5.260034 5.201388 7.073730 3.087557 2.563434 1.772538 0.000000 4.549501 5.998887 4.615502 2.763817 3.256933 2.181949 4.474726 5.668009 1.097195 3.426369 2.164047 3.920756 3.433452 6.015446 6.785010 7.317277 7.954701 8.199762 5.853531 2.632125 3.799250 2.723149 3.831959 0.000000 4.661849 7.115361 5.917848 2.764528 3.683923 2.173384 4.799798 4.905022 3.426903 1.097464 3.912564 2.170396 3.432363 4.169439 6.122016 4.900911 6.630306 6.114314 4.956145 3.665968 2.429544 4.368604 3.386580 4.338338 0.000000 2.561714 8.425726 6.995404 4.746795 5.315705 3.465308 6.734255 7.823997 2.187840 3.909353 1.094394 3.435031 2.166510 7.862213 9.058799 9.081805 10.127743 10.150657 4.021944 4.885351 5.592344 4.826712 5.495149 2.513901 5.006686 0.000000 2.792284 9.235831 7.899381 4.734060 5.573035 3.454188 6.936698 7.269008 3.917674 2.174484 3.452971 1.094214 2.192202 6.536000 8.551050 7.252958 9.100264 8.529996 2.588059 5.499941 4.752103 5.902435 5.179315 5.014827 2.486071 4.346820 0.000000 7.469727 4.829100 4.018563 3.037228 2.597959 3.867839 2.722407 2.190621 5.107411 3.943841 6.125913 5.194513 6.163772 1.094608 3.443365 2.159554 3.907525 3.429695 7.939118 3.925337 2.549166 3.625802 2.064030 5.491998 3.370536 7.105129 5.607492 0.000000 10.565124 2.112154 2.893416 4.824848 4.269207 6.333573 2.792642 2.178851 7.174172 7.154385 8.554411 8.547378 9.168138 3.434147 1.089897 3.915405 2.171818 3.440098 11.393011 4.680261 4.603912 4.856390 4.829473 6.894252 6.858280 9.291258 9.243106 4.350110 0.000000 9.323917 6.270728 5.923486 5.134411 4.981765 5.967840 4.687045 3.460911 7.330827 5.716183 8.277238 6.881249 8.082973 2.171646 3.921250 1.095739 3.435054 2.180390 9.519918 5.872755 4.276941 6.045416 4.539406 7.790143 4.803153 9.319373 6.992704 2.477099 5.011088 0.000000 11.942838 4.538178 5.236416 6.351916 6.027097 7.789796 4.733626 3.454453 8.892121 8.256434 10.202691 9.657819 10.548881 3.909008 2.169194 3.434072 1.095912 2.177766 12.538738 6.395665 5.733411 6.860326 6.302000 8.833943 7.653815 11.074837 10.133976 5.003436 2.492815 4.344303 0.000000 11.434381 6.181447 6.403578 6.492940 6.314220 7.664827 5.448924 3.959563 8.977329 7.694798 10.109078 8.986710 10.115680 3.441585 3.447918 2.183096 2.183204 1.095742 11.750311 6.891339 5.625412 7.337411 6.211419 9.220697 6.844133 11.108442 9.206017 4.332800 4.344801 2.517131 2.514552 0.000000 2.133726 10.935457 9.516306 6.643442 7.229237 5.211596 8.705567 9.230914 5.127585 4.232210 4.097563 2.877893 2.777724 8.538842 10.590470 9.330153 11.229561 10.667647 1.107835 7.369103 6.890156 7.283949 6.747984 6.129038 4.753486 4.523767 2.385044 7.520367 11.236668 9.028995 12.291623 11.362646 0.000000 2.048121 11.998112 10.552466 7.648798 8.363694 6.137573 9.869420 10.526602 5.718029 5.370297 4.433871 3.962480 3.329803 9.973691 11.859611 10.831082 12.579933 12.119166 1.099988 8.185338 8.004459 8.277854 8.051759 6.597574 6.052864 4.490027 3.681859 9.000350 12.414186 10.605017 13.615866 12.847177 1.804621 0.000000 2.133754 11.217471 9.829344 6.646747 7.579033 5.205502 9.010246 9.489210 5.121664 4.226145 4.092626 2.873635 2.775107 8.859826 10.754260 9.597677 11.358905 10.840251 1.107822 7.195862 6.808971 7.700546 7.306224 6.120450 4.743864 4.517168 2.378588 7.950213 11.365937 9.339614 12.367517 11.506324 1.809202 1.804631 0.000000 10.394908 0.991600 1.928278 5.262831 4.277989 6.533296 3.107344 3.851188 6.819014 7.704894 8.145429 8.915915 9.106845 5.219108 3.764590 6.215954 5.060547 6.158667 11.486347 4.936951 5.670935 4.136636 5.005867 6.173328 7.816856 8.585805 9.817495 5.688532 3.001355 7.236787 5.403540 7.148003 11.397584 12.375457 11.700449 0.000000 C16H17NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,14,15,9,10,4,11,12,5,6,8,13,7,3,2,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2/rA:36OON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s3s5;s7;s6;s6;s9;s10;s1s11s12;s8;s8;s14;s15;s16s17;s1;s4;s4;s5;s5;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8021513 0.1420413 0.1236154 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= 11026 NPrTT= 56395 LenC2= 9292 LenP2D= 29752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.682931146002 -823.749312528350 -0.066381382348 -823.876495664726 -0.127183136375 -823.464006886698 0.412488778028 -823.910523905461 -0.446517018763 -823.952655105913 -0.042131200452 -823.953032350903 -0.000377244990 -823.953074086566 -0.000041735663 -823.953087349310 -0.000013262743 -823.953196962457 -0.000109613148 -823.953196475942 0.000000486516 -823.953197529013 -0.000001053072 -823.953197603189 -0.000000074176 -823.953197662857 -0.000000059668 -823.953197667078 -0.000000004221 -823.953197667197 -0.000000000119 -823.953197667271 -0.000000000074 -823.953197667242 0.000000000029 -823.953197667 18 8.197954670803e+02 -4.465119558798e+03 1.548513160507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238516. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.65D+02 1.55D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D+02 2.34D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.95D-01 9.71D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.90D-04 1.67D-03. 77 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.11D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.93D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.05D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.345 2.893 216.685 24.625 3.248 97.109 429.702 8.014 478.067 64.531 12.773 160.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2459.400S 2017-11-28T02:38:49.000+01:00 -18.79734 -18.78942 -14.04454 -9.96057 -9.94963 -9.94595 -9.92443 -9.91180 -9.91173 -9.91064 -9.90799 -9.90638 -9.90457 -9.90424 -9.90363 -9.90309 -9.90200 -9.89981 -9.89879 -0.97360 -0.96453 -0.80643 -0.77531 -0.77299 -0.71305 -0.68713 -0.67812 -0.67670 -0.66422 -0.63014 -0.58156 -0.55987 -0.55071 -0.54479 -0.51719 -0.49553 -0.48337 -0.47635 -0.43593 -0.43277 -0.42050 -0.41232 -0.41068 -0.40416 -0.39710 -0.39078 -0.37604 -0.37490 -0.36919 -0.36505 -0.36040 -0.35166 -0.33530 -0.32588 -0.32248 -0.31628 -0.31573 -0.30819 -0.29473 -0.29278 -0.27625 -0.26766 -0.24728 -0.22959 -0.22438 -0.22257 -0.20401 -0.18619 -0.07561 -0.03979 -0.03617 -0.02337 0.00370 0.02407 0.04525 0.07354 0.07881 0.09302 0.09567 0.09968 0.10072 0.11688 0.11990 0.12458 0.13672 0.13830 0.14499 0.15456 0.15878 0.16209 0.16544 0.16908 0.17636 0.17731 0.18449 0.18975 0.19806 0.20979 0.21236 0.21565 0.22639 0.23225 0.23329 0.24833 0.26798 0.27231 0.28169 0.28262 0.29289 0.29506 0.29953 0.30021 0.30978 0.31366 0.32871 0.33211 0.33903 0.34012 0.34695 0.35972 0.36630 0.37004 0.37551 0.37737 0.38302 0.39064 0.39463 0.40034 0.40581 0.40858 0.41412 0.41815 0.42437 0.43219 0.43465 0.43545 0.44225 0.44727 0.45811 0.47300 0.48330 0.49638 0.50820 0.51015 0.51448 0.54231 0.55848 0.56901 0.58459 0.58686 0.59945 0.60912 0.61632 0.62295 0.63570 0.64333 0.65829 0.67144 0.67835 0.69774 0.70832 0.72410 0.74927 0.76909 0.78473 0.79182 0.79807 0.80121 0.85352 0.86230 0.87149 0.90907 0.91883 0.92664 0.94293 0.96182 0.97637 0.98953 1.00179 1.01670 1.04393 1.04729 1.04964 1.05549 1.06799 1.08694 1.10604 1.12797 1.13247 1.14369 1.14774 1.18734 1.19922 1.26175 1.27364 1.28720 1.32478 1.35089 1.36445 1.39709 1.45313 1.49087 1.51096 1.62784 1.78680 22.28165 22.35297 22.51335 22.51996 22.53925 22.55373 22.57979 22.60395 22.62601 22.66044 22.67810 22.68958 22.69619 22.71739 22.77447 22.78792 31.49618 41.45148 41.56139 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 H H H H H H H H H H H H H H H H H -0.268062 -0.447356 -0.081767 -0.586563 -0.523939 0.528808 0.089020 0.334644 -0.372553 -0.438524 -0.360937 -0.352252 0.316186 -0.380765 -0.350611 -0.252653 -0.238933 -0.236138 -0.538263 0.226983 0.234231 0.251557 0.221637 0.236211 0.227722 0.247752 0.237311 0.238158 0.297129 0.226706 0.228025 0.230706 0.219340 0.244407 0.219696 0.373087 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 O O N C C C C C C C C C C C C C C C C -0.268062 -0.074270 -0.081767 -0.125348 -0.050746 0.528808 0.089020 0.334644 -0.136342 -0.210802 -0.113185 -0.114941 0.316186 -0.142607 -0.053482 -0.025948 -0.010907 -0.005432 0.145181 0.00000 -1.22342582e-01 -8.50897544e-01 -3.02618474e-02 2.62345188e+02 2.89344341e+00 2.16685091e+02 2.46250447e+01 3.24843995e+00 9.71094390e+01 -11.7975 -0.0009 -0.0005 0.0004 2.6834 8.4727 19.8866 24.6197 28.6255 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 19.8448 24.4807 28.1939 48.0068 77.9588 89.3070 106.9204 167.8458 177.2897 215.3994 226.1105 241.3015 288.9443 307.8053 334.9523 361.7779 381.7437 400.5100 414.1509 421.1750 439.2314 462.9973 486.4802 512.3591 531.4212 607.8878 618.7834 633.6723 654.3623 696.5351 714.0238 717.4363 749.7813 780.2404 788.2404 811.3225 824.1128 842.3214 852.4543 879.1317 933.3413 935.1596 964.0385 982.4400 988.7284 989.0314 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2.2919 1.3749 1.2669 1.2920 1.3719 1.4077 7.1073 4.9232 3.3302 2.2984 1.1715 1.0506 1.2658 1.0732 1.4125 1.2719 2.4897 5.5176 5.9882 6.9711 5.9148 6.4744 1.0331 1.0608 1.0622 1.1038 1.0991 1.1007 1.0894 1.0936 1.0947 1.0849 1.0893 1.0940 1.0935 1.0996 1.0952 1.0941 1.0674 0.0009 0.0016 0.0019 0.0065 0.0139 0.0207 0.0288 0.0750 0.0680 0.0752 0.1173 0.0465 0.2264 0.2451 0.1873 0.3177 0.3646 0.2582 0.2950 0.3211 0.3246 0.2011 0.5503 0.5327 0.5295 0.9310 1.2961 1.5684 1.1624 0.4817 1.3653 1.1647 1.2377 0.4587 0.8641 0.6058 0.7703 0.9386 0.5355 2.5938 0.7402 0.7270 0.7437 0.7888 3.5592 4.1566 1.3197 0.8483 1.6313 1.6981 1.8178 1.4183 1.1804 1.0056 0.9210 0.9411 1.0258 0.8606 1.0048 0.9636 1.8145 3.9656 1.4255 2.1431 1.2915 1.2490 1.2991 1.4276 1.4795 7.9593 5.5446 3.9405 2.7909 1.4236 1.3315 1.6127 1.3717 1.8293 1.6630 3.3130 8.0038 8.8333 10.3163 9.0276 10.0666 5.3188 5.5916 5.6485 6.0192 6.0088 6.1345 6.2356 6.2823 6.2914 6.2418 6.3119 6.3993 6.4328 6.4863 6.4651 6.6271 7.9683 0.6742 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