Gaussian 09 GINC-KIMIK2033 CBGUSER 000090811 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1064 0 1 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19701.inp" -scrdir="/scratch/" chk=000090811.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090811 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 4 26 3 4 12 13 5 14 15 8 9 6 16 17 7 18 19 10 20 21 22 23 24 11 25 27 28 29 30 31 1.4296 0.9724 1.536 1.5455 1.0981 1.0983 1.5318 1.0963 1.0959 1.5338 1.5141 1.5304 1.0966 1.0967 1.5302 1.0972 1.0971 1.5208 1.0965 1.0964 1.0967 1.0963 1.0955 1.339 1.0889 1.0946 1.0944 1.0946 1.0849 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 12 2 2 2 5 5 14 1 1 1 2 2 8 3 3 3 6 6 16 5 5 5 7 7 18 6 6 6 10 10 20 4 4 4 22 22 23 4 4 11 7 7 7 27 27 28 9 9 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 26 4 12 13 12 13 13 5 14 15 14 15 15 2 8 9 8 9 9 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 11 25 25 27 28 29 28 29 29 30 31 31 108.0887 114.0715 109.0509 107.8776 109.7396 108.9808 106.8601 111.1094 109.9233 110.117 109.3972 108.9023 107.3056 108.6979 107.3993 110.6 109.8379 111.3824 108.8402 111.225 109.7296 109.6407 109.5646 109.3893 107.2033 113.3196 109.3355 109.1883 108.9425 109.0867 106.7585 113.5383 109.3151 109.3228 108.7528 108.8627 106.8306 110.9571 110.8733 111.9629 106.2477 108.3628 108.2179 126.5738 116.1753 117.2497 110.8673 110.361 110.8741 108.1783 108.289 108.174 120.1468 122.268 117.5851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 25 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 2 8 9 5 14 15 5 14 15 5 14 15 1 8 9 1 8 9 1 8 9 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 11 25 11 25 11 25 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 27 28 29 27 28 29 27 28 29 30 31 30 31 57.5493 -61.2344 -179.8753 -179.126 -57.8879 60.1284 57.8075 179.0456 -62.9381 -57.9012 63.337 -178.6467 61.8327 179.0719 -60.2685 -175.4759 -58.2367 62.4229 -58.7783 58.4609 179.1205 -178.4623 60.1432 -57.3479 59.9915 -61.403 -178.8941 -57.0034 -178.3979 64.111 -59.1185 58.7021 179.6698 -177.1656 -59.345 61.6227 60.651 178.4716 -60.5608 -2.2408 178.1717 118.7542 -60.8333 -120.0024 60.4101 178.99 57.2622 -59.2036 -59.5192 178.753 62.2873 57.7284 -63.9995 179.5348 178.959 57.3409 -59.2761 -59.0936 179.2884 62.6714 57.0958 -64.5223 178.8607 60.1342 179.9756 -60.184 -177.9345 -58.0931 61.7473 -61.8867 57.9547 177.7951 -179.7832 0.1264 -0.1996 179.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5218 LenP2D= 17472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00252 0.00320 0.00351 0.00368 0.00404 0.00476 0.00513 0.00717 0.01571 0.02878 0.02900 0.03403 0.03460 0.03482 0.03533 0.03546 0.04520 0.04723 0.04794 0.04814 0.04852 0.04910 0.05453 0.05534 0.05561 0.05619 0.06952 0.07412 0.08236 0.08440 0.08443 0.08462 0.08549 0.12129 0.12268 0.12277 0.12295 0.12473 0.14451 0.15521 0.15998 0.16000 0.16000 0.16006 0.16047 0.16061 0.16153 0.16497 0.16668 0.17499 0.21714 0.21872 0.21904 0.21983 0.22198 0.23341 0.27076 0.28648 0.29029 0.29206 0.29393 0.29656 0.30759 0.32206 0.33761 0.33905 0.33963 0.33998 0.34014 0.34055 0.34063 0.34076 0.34090 0.34106 0.34178 0.34240 0.34264 0.34287 0.34316 0.34930 0.35162 0.35582 0.36330 0.38925 0.52692 0.59200 RFO step: Lambda=-7.71828784D-08. 1 2 3 0.00118083 0.00000120 0.00000000 0.00000111 0.00000009 0.00000009 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 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 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 2.80268 1.87263 2.91566 2.94666 2.09655 2.10184 2.92029 2.09320 2.09360 2.93212 2.87234 2.92041 2.09945 2.09927 2.92158 2.09789 2.09778 2.91784 2.09659 2.09652 2.08491 2.09416 2.08878 2.55803 2.08010 2.09112 2.08957 2.09101 2.07146 2.06746 1.88283 1.99914 1.91571 1.90823 1.89704 1.88453 1.85341 1.96487 1.89975 1.91290 1.91758 1.91238 1.85299 1.91501 1.90469 1.86569 1.92444 1.94060 1.91225 1.97566 1.90798 1.91327 1.90401 1.90596 1.85291 1.97733 1.90897 1.90730 1.90660 1.90646 1.85305 1.97272 1.90387 1.90527 1.91180 1.91226 1.85414 1.91542 1.93261 1.94313 1.89979 1.89219 1.87955 2.19145 1.99176 2.09988 1.93714 1.94743 1.93658 1.88131 1.87710 1.88145 2.11712 2.10361 2.06246 1.10131 -1.00905 -3.07570 -3.00672 -0.87628 1.14332 1.13711 -3.01564 -0.99604 -0.88938 1.24106 -3.02252 1.02938 3.12777 -1.03082 -3.10437 -1.00598 1.11862 -1.10093 0.99746 3.12206 -3.12768 1.02927 -0.99509 1.03518 -1.09106 -3.11542 -0.99424 -3.12048 1.13834 -0.94995 1.14777 -3.04492 -3.05454 -0.95681 1.13368 1.08733 -3.09813 -1.00764 0.07893 -3.07723 2.16870 -0.98745 -1.98279 1.14424 -3.12206 1.02970 -0.99203 -0.99361 -3.12503 1.13642 1.02446 -1.10696 -3.12869 3.13731 1.00605 -1.01302 -1.01313 3.13880 1.11973 1.00682 -1.12444 3.13967 1.04252 3.14116 -1.04358 -3.11385 -1.01521 1.08323 -1.08642 1.01223 3.11067 3.12470 -0.01921 -0.00149 3.13778 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00011 -0.00021 0.00023 0.00005 -0.00001 -0.00015 0.00002 0.00005 0.00003 0.00022 -0.00005 0.00005 0.00004 -0.00004 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00007 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00015 0.00002 0.00007 0.00024 -0.00034 0.00000 0.00001 0.00011 0.00001 -0.00013 0.00007 0.00014 -0.00023 0.00010 0.00001 -0.00002 -0.00009 -0.00015 0.00016 0.00002 0.00009 -0.00003 0.00003 0.00001 -0.00012 -0.00002 -0.00002 0.00003 0.00005 0.00002 -0.00007 -0.00011 0.00005 -0.00001 0.00006 0.00005 -0.00003 0.00003 -0.00009 -0.00032 0.00032 0.00011 -0.00004 -0.00007 -0.00023 0.00030 -0.00005 0.00009 -0.00007 0.00003 -0.00002 0.00003 0.00014 -0.00029 0.00015 0.00177 0.00182 0.00163 -0.00076 -0.00059 -0.00092 -0.00038 -0.00021 -0.00055 -0.00057 -0.00040 -0.00074 0.00015 0.00017 0.00020 -0.00001 0.00001 0.00005 -0.00017 -0.00015 -0.00011 -0.00032 -0.00044 -0.00033 -0.00046 -0.00058 -0.00047 -0.00031 -0.00043 -0.00031 -0.00007 0.00030 -0.00002 -0.00014 0.00022 -0.00010 0.00000 0.00037 0.00005 -0.00061 -0.00048 -0.00058 -0.00046 -0.00069 -0.00057 0.00018 0.00014 0.00022 0.00033 0.00029 0.00037 0.00021 0.00017 0.00024 0.00045 0.00042 0.00043 0.00045 0.00041 0.00043 0.00041 0.00037 0.00038 0.00033 0.00039 0.00043 0.00036 0.00041 0.00046 0.00039 0.00044 0.00049 0.00019 0.00030 0.00006 0.00017 0.00007 -0.00004 -0.00004 -0.00005 0.00001 -0.00002 -0.00007 0.00002 0.00000 -0.00008 -0.00006 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00011 -0.00012 0.00012 0.00000 0.00003 -0.00005 0.00002 0.00004 -0.00002 0.00005 0.00002 -0.00010 0.00000 -0.00008 0.00011 0.00006 0.00003 -0.00010 -0.00001 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00002 0.00005 0.00002 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00006 0.00000 -0.00006 -0.00003 -0.00008 0.00001 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00008 0.00204 0.00198 0.00190 -0.00025 -0.00021 -0.00019 -0.00031 -0.00026 -0.00025 -0.00040 -0.00036 -0.00034 -0.00090 -0.00080 -0.00086 -0.00080 -0.00070 -0.00076 -0.00079 -0.00069 -0.00075 -0.00038 -0.00037 -0.00037 -0.00040 -0.00039 -0.00039 -0.00035 -0.00035 -0.00034 -0.00009 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 0.00003 0.00005 0.00005 0.00023 0.00038 0.00011 0.00025 0.00007 0.00022 -0.00025 -0.00024 -0.00023 -0.00028 -0.00027 -0.00026 -0.00030 -0.00029 -0.00027 0.00015 0.00019 0.00017 0.00017 0.00022 0.00019 0.00015 0.00019 0.00016 0.00034 0.00034 0.00034 0.00032 0.00032 0.00032 0.00030 0.00030 0.00030 0.00015 -0.00006 -0.00001 -0.00021 -0.00003 0.00006 -0.00026 0.00018 0.00006 -0.00004 -0.00022 0.00004 0.00005 -0.00006 0.00016 -0.00006 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00007 -0.00001 0.00000 -0.00005 -0.00005 0.00001 -0.00008 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00001 -0.00004 -0.00010 0.00019 0.00024 -0.00031 -0.00006 0.00003 0.00015 -0.00001 -0.00008 0.00009 0.00004 -0.00023 0.00002 0.00012 0.00004 -0.00006 -0.00025 0.00015 0.00000 0.00007 0.00002 0.00005 0.00000 -0.00014 0.00004 0.00000 0.00000 0.00001 0.00003 -0.00007 -0.00010 0.00004 0.00002 0.00003 0.00004 -0.00002 0.00006 -0.00009 -0.00026 0.00032 0.00006 -0.00007 -0.00015 -0.00022 0.00037 -0.00007 0.00009 -0.00008 0.00004 -0.00001 0.00003 0.00013 -0.00035 0.00022 0.00381 0.00380 0.00354 -0.00101 -0.00080 -0.00112 -0.00069 -0.00047 -0.00079 -0.00097 -0.00076 -0.00108 -0.00076 -0.00063 -0.00066 -0.00081 -0.00069 -0.00071 -0.00096 -0.00084 -0.00086 -0.00070 -0.00081 -0.00069 -0.00086 -0.00097 -0.00085 -0.00066 -0.00077 -0.00065 -0.00016 0.00022 -0.00010 -0.00022 0.00016 -0.00017 0.00004 0.00042 0.00009 -0.00038 -0.00011 -0.00048 -0.00020 -0.00062 -0.00035 -0.00007 -0.00010 -0.00001 0.00005 0.00002 0.00011 -0.00009 -0.00012 -0.00003 0.00060 0.00061 0.00060 0.00063 0.00063 0.00062 0.00055 0.00056 0.00055 0.00067 0.00073 0.00077 0.00067 0.00074 0.00078 0.00068 0.00075 0.00079 0.00034 0.00024 0.00006 -0.00004 2.80265 1.87269 2.91541 2.94684 2.09661 2.10180 2.92007 2.09325 2.09365 2.93206 2.87250 2.92034 2.09947 2.09930 2.92153 2.09790 2.09779 2.91777 2.09658 2.09652 2.08486 2.09412 2.08879 2.55795 2.08011 2.09111 2.08955 2.09102 2.07141 2.06747 1.88279 1.99904 1.91591 1.90847 1.89673 1.88447 1.85344 1.96502 1.89974 1.91282 1.91767 1.91242 1.85276 1.91503 1.90481 1.86573 1.92438 1.94035 1.91239 1.97566 1.90804 1.91329 1.90406 1.90596 1.85277 1.97737 1.90897 1.90730 1.90661 1.90649 1.85298 1.97262 1.90392 1.90529 1.91182 1.91230 1.85412 1.91548 1.93251 1.94287 1.90011 1.89224 1.87947 2.19130 1.99154 2.10025 1.93707 1.94751 1.93650 1.88135 1.87709 1.88148 2.11724 2.10326 2.06268 1.10512 -1.00525 -3.07216 -3.00773 -0.87708 1.14220 1.13642 -3.01612 -0.99683 -0.89035 1.24030 -3.02360 1.02862 3.12713 -1.03148 -3.10518 -1.00667 1.11791 -1.10189 0.99662 3.12120 -3.12838 1.02846 -0.99579 1.03432 -1.09203 -3.11627 -0.99491 -3.12125 1.13769 -0.95011 1.14800 -3.04502 -3.05477 -0.95665 1.13351 1.08736 -3.09771 -1.00755 0.07855 -3.07734 2.16823 -0.98766 -1.98341 1.14389 -3.12213 1.02960 -0.99204 -0.99356 -3.12501 1.13653 1.02437 -1.10708 -3.12872 3.13792 1.00666 -1.01242 -1.01250 3.13943 1.12035 1.00737 -1.12388 3.14022 1.04319 -3.14129 -1.04280 -3.11318 -1.01447 1.08401 -1.08573 1.01297 3.11146 3.12505 -0.01897 -0.00143 3.13774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.006148 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.744469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 4 26 3 4 12 13 5 14 15 8 9 6 16 17 7 18 19 10 20 21 22 23 24 11 25 27 28 29 30 31 1.4831 0.991 1.5429 1.5593 1.1094 1.1122 1.5453 1.1077 1.1079 1.5516 1.52 1.5454 1.111 1.1109 1.546 1.1102 1.1101 1.5441 1.1095 1.1094 1.1033 1.1082 1.1053 1.3537 1.1007 1.1066 1.1058 1.1065 1.0962 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 4 4 12 2 2 2 5 5 14 1 1 1 2 2 8 3 3 3 6 6 16 5 5 5 7 7 18 6 6 6 10 10 20 4 4 4 22 22 23 4 4 11 7 7 7 27 27 28 9 9 30 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 26 4 12 13 12 13 13 5 14 15 14 15 15 2 8 9 8 9 9 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 11 25 25 27 28 29 28 29 29 30 31 31 107.8783 114.5423 109.7624 109.3336 108.6924 107.9753 106.1924 112.5787 108.8475 109.601 109.869 109.5711 106.1683 109.7219 109.1308 106.8962 110.2625 111.1882 109.5636 113.1971 109.3192 109.6221 109.0917 109.2036 106.1641 113.2929 109.3759 109.2803 109.2403 109.2322 106.172 113.0285 109.0838 109.1638 109.538 109.5644 106.2342 109.7454 110.7302 111.3333 108.8497 108.4143 107.6901 125.561 114.1196 120.3142 110.9897 111.5793 110.9581 107.7914 107.5498 107.7992 121.3019 120.5277 118.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 9 9 9 1 1 2 2 8 8 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 4 4 25 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 2 8 9 5 14 15 5 14 15 5 14 15 1 8 9 1 8 9 1 8 9 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 11 25 11 25 11 25 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 27 28 29 27 28 29 27 28 29 30 31 30 63.1004 -57.8143 -176.2246 -172.2723 -50.2074 65.5075 65.1514 -172.7836 -57.0688 -50.9576 71.1074 -173.1777 58.979 179.2079 -59.0616 -177.8671 -57.6383 64.0923 -63.0786 57.1502 178.8808 -179.203 58.9727 -57.0147 59.3114 -62.5129 -178.5003 -56.966 -178.7903 65.2223 -54.4283 65.7627 -174.461 -175.0124 -54.8214 64.9549 62.2992 -177.5099 -57.7335 4.5221 -176.3123 124.2576 -56.5768 -113.6056 65.5599 -178.8811 58.9973 -56.8394 -56.9294 -179.051 65.1123 58.6974 -63.4242 -179.2609 179.7548 57.6426 -58.0416 -58.048 179.8398 64.1557 57.6863 -64.4259 179.89 59.732 -180.0245 -59.7926 -178.4107 -58.1672 62.0647 -62.2472 57.9963 178.2282 179.0323 -1.1006 -0.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.418452 0.000000 2.987663 1.536019 0.000000 1.429581 1.545515 2.585443 0.000000 4.375687 2.529949 1.531825 3.931148 0.000000 5.358007 3.890996 2.527026 5.112027 1.530359 0.000000 6.753611 5.086199 3.907082 6.449150 2.556819 1.530154 0.000000 2.389089 2.519965 3.917236 1.533836 5.047509 6.390382 7.603936 0.000000 2.420577 2.527309 3.068177 1.514062 4.476141 5.418747 6.821455 2.478898 0.000000 7.848206 6.408723 5.078956 7.664078 3.919585 2.552064 1.520834 8.922821 7.899754 0.000000 2.827547 3.603386 3.729818 2.549782 5.202960 5.857878 7.341680 3.564477 1.339018 8.229056 0.000000 3.366238 1.098104 2.160161 2.177349 2.742733 4.157840 5.181441 2.741993 2.792812 6.565596 4.020807 0.000000 2.651167 1.098252 2.145049 2.167698 2.725274 4.154764 5.184782 2.732180 3.466982 6.566728 4.511136 1.763959 0.000000 2.659970 2.170010 1.096322 2.821135 2.159606 2.762456 4.196475 4.224334 3.413507 5.199724 3.794954 3.069700 2.497169 0.000000 3.383623 2.172126 1.095859 2.841141 2.152910 2.730730 4.161198 4.247698 2.737893 5.165944 3.205288 2.514642 3.060169 1.765670 0.000000 4.501352 2.770241 2.164080 4.213015 1.096625 2.160685 2.799240 5.153167 5.064047 4.210354 5.862374 3.087746 2.508539 2.499677 3.061728 0.000000 4.949427 2.746545 2.163021 4.205112 1.096728 2.158520 2.782677 5.141611 4.621304 4.208826 5.493747 2.501556 3.040409 3.066004 2.508738 1.765454 0.000000 5.561253 4.160718 2.739638 5.217317 2.158194 1.097217 2.152968 6.567751 5.208854 2.784444 5.509488 4.331164 4.673733 3.076745 2.484682 3.064362 2.510076 0.000000 5.184806 4.184624 2.752840 5.237473 2.156237 1.097123 2.154753 6.587376 5.621102 2.771244 5.897279 4.697606 4.351954 2.533374 3.056495 2.498988 3.061531 1.761181 0.000000 6.852084 5.215091 4.202863 6.634984 2.778405 2.157244 1.096531 7.682434 7.230487 2.141859 7.836336 5.370665 5.079510 4.396024 4.702721 2.571821 3.093313 3.058373 2.508484 0.000000 7.147999 5.209480 4.201964 6.629255 2.793492 2.157282 1.096450 7.679525 6.921570 2.143212 7.550702 5.070403 5.373840 4.733461 4.356534 3.141095 2.570090 2.494046 3.059557 1.760912 0.000000 2.648578 3.484517 4.750554 2.181440 6.003801 7.269283 8.554318 1.096689 2.737876 9.818891 3.522993 3.766676 3.731696 4.923481 4.969097 6.142754 6.151229 7.381462 7.387448 8.662885 8.669913 0.000000 2.643873 2.764341 4.204063 2.180110 5.156219 6.560791 7.675440 1.096322 3.444100 9.041519 4.490126 3.082185 2.519544 4.412368 4.772071 5.026018 5.311308 6.909999 6.701960 7.596590 7.796473 1.754265 0.000000 3.359645 2.798768 4.244268 2.193124 5.208799 6.603107 7.719069 1.095535 2.751651 9.084223 3.978391 2.568800 3.115800 4.786959 4.467045 5.385692 5.068488 6.718544 6.968498 7.843051 7.637952 1.777617 1.775697 0.000000 3.405420 2.863235 3.478936 2.220970 4.677350 5.657094 6.951336 2.803585 1.088931 8.064263 2.077011 2.693282 3.860236 4.086246 3.019211 5.347072 4.566031 5.357358 6.049018 7.423620 6.880305 3.143075 3.825964 2.631735 0.000000 0.972417 2.550441 3.233289 1.962791 4.407358 5.468923 6.756868 2.547825 3.257270 7.906378 3.793098 3.535608 2.356569 2.841549 3.885472 4.291473 5.026717 5.852932 5.250956 6.698261 7.188676 2.918585 2.376122 3.555739 4.146979 0.000000 8.036241 6.623536 5.235492 7.784199 4.247244 2.818621 2.167253 9.099921 7.807904 1.094584 8.034668 6.723707 6.951409 5.418731 5.089465 4.775132 4.440791 2.604905 3.130568 3.060896 2.500742 9.952278 9.345441 9.217476 7.907211 8.222733 0.000000 8.799534 7.240641 6.000086 8.571320 4.713454 3.494713 2.160755 9.760052 8.856695 1.094404 9.252508 7.318456 7.322642 6.172159 6.136618 4.876786 4.868714 3.780928 3.772654 2.466941 2.467700 10.697707 9.825039 9.868294 8.967025 8.801412 1.772927 0.000000 7.772241 6.627572 5.236244 7.788933 4.236942 2.819120 2.167359 9.101904 8.085172 1.094612 8.306175 6.954024 6.724080 5.124654 5.391312 4.418036 4.764490 3.154198 2.591326 2.498333 3.061893 9.945748 9.177411 9.388773 8.387714 7.794169 1.774336 1.772902 0.000000 3.912196 4.463502 4.483106 3.521649 5.864460 6.388947 7.838524 4.416642 2.104538 8.631371 1.084888 4.709599 5.445803 4.639992 3.755529 6.637368 6.049747 5.873086 6.496428 8.444559 7.975170 4.311723 5.415292 4.652154 2.382646 4.876692 8.305875 9.653170 8.761520 0.000000 2.537311 3.935373 3.924723 2.835594 5.436520 5.988838 7.512534 3.913984 2.125220 8.323865 1.083634 4.587073 4.688091 3.677535 3.555339 5.995136 5.918848 5.725485 5.827537 7.943618 7.869022 3.777647 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1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13226 0.85951 0.93854 0.91879 1.34883 1.12149 1.00081 0.53320 0.34277 0.25724 1.17430 0.81412 0.72578 0.63262 0.86350 0.88762 0.91738 0.03584 0.16615 0.28497 1.17425 0.81418 0.72301 0.61082 0.85696 0.89482 0.92608 0.03676 0.13149 0.19793 1.17442 0.81393 0.74539 0.48533 0.90111 0.90720 0.72253 -0.01535 0.09499 -0.08001 1.17427 0.81420 0.72494 0.60312 0.87048 0.88947 0.91349 0.04460 0.15117 0.19005 1.17427 0.81421 0.72644 0.59647 0.86722 0.89000 0.91513 0.03840 0.14809 0.19073 1.17426 0.81426 0.72610 0.58756 0.86466 0.89363 0.91604 0.05342 0.14738 0.19228 1.17424 0.81421 0.72824 0.68638 0.90583 0.89455 0.92379 0.20145 0.18387 0.24140 1.17444 0.81403 0.75977 0.43978 0.76178 0.91046 0.92547 0.24707 -0.02040 0.10745 1.17422 0.81433 0.72675 0.66947 0.89747 0.90543 0.91985 0.17547 0.19188 0.22556 1.17441 0.81424 0.75483 0.58508 0.74872 0.92535 0.95489 0.26810 0.14010 0.22188 0.51763 0.27702 0.51890 0.27888 0.51668 0.26799 0.51801 0.26175 0.51964 0.28681 0.51947 0.28979 0.51875 0.28736 0.51886 0.28784 0.51968 0.28263 0.51970 0.28166 0.51111 0.23730 0.51554 0.28398 0.51422 0.27292 0.52015 0.25465 0.49850 0.16944 0.51561 0.27273 0.51607 0.26725 0.51560 0.27264 0.51857 0.27355 0.51378 0.22764 0.4870 -1.7319 0.8120 1.9739 -75.9392 -68.1758 -68.7527 3.0950 -2.4697 3.6147 -4.9833 2.7801 2.2032 3.0950 -2.4697 3.6147 -11.7251 6.5169 -2.7521 -17.1428 -10.6123 6.9588 -8.4888 -3.2737 -5.2026 -5.5577 -4074.0144 -521.8450 -231.4992 -19.6989 7.8698 -37.7608 19.3037 5.7204 12.7454 -734.2837 -692.6838 -119.6177 20.2190 13.8471 1.3214 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 0 136.1064 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488351 0.000000 3.031984 1.542903 0.000000 1.483116 1.559307 2.609714 0.000000 4.397180 2.568965 1.545348 3.976103 0.000000 5.396251 3.954422 2.580272 5.186852 1.545412 0.000000 6.771747 5.151213 3.964233 6.524712 2.582265 1.546033 0.000000 2.472947 2.552400 3.958300 1.551611 5.115457 6.483788 7.695333 0.000000 2.412536 2.540676 3.081089 1.519976 4.551007 5.518275 6.956737 2.509435 0.000000 7.886928 6.494813 5.157361 7.762171 3.961334 2.577204 1.544054 9.037312 8.044960 0.000000 2.758424 3.656557 3.819256 2.556536 5.341968 6.041502 7.560407 3.553907 1.353651 8.466996 0.000000 3.438016 1.109449 2.183803 2.184304 2.860255 4.280899 5.335923 2.756631 2.807837 6.726331 4.082290 0.000000 2.739619 1.112244 2.180347 2.176919 2.742863 4.208233 5.207228 2.742357 3.483942 6.626458 4.556513 1.776566 0.000000 2.612549 2.170646 1.107675 2.775249 2.185999 2.827750 4.262022 4.217781 3.309840 5.289442 3.734031 3.088740 2.576067 0.000000 3.479841 2.180555 1.107884 2.904970 2.182318 2.804884 4.256467 4.311008 2.791937 5.276283 3.384350 2.497458 3.094693 1.771381 0.000000 4.469974 2.804555 2.181365 4.219758 1.110981 2.178467 2.800499 5.188570 5.102800 4.241044 5.937410 3.225063 2.517532 2.533256 3.097406 0.000000 5.022431 2.793828 2.185214 4.293883 1.110886 2.179851 2.816086 5.242803 4.777762 4.254580 5.727039 2.634846 3.022181 3.102560 2.551648 1.776375 0.000000 5.677348 4.247697 2.818613 5.350910 2.181540 1.110153 2.180327 6.709889 5.372370 2.805547 5.792898 4.444530 4.749637 3.168798 2.587576 3.095630 2.531539 0.000000 5.175589 4.243277 2.800186 5.274848 2.180261 1.110100 2.180183 6.653960 5.643115 2.802560 5.976825 4.809658 4.438632 2.592583 3.108324 2.539964 3.095674 1.775176 0.000000 6.803809 5.261405 4.241761 6.662329 2.805514 2.177786 1.109466 7.730958 7.316127 2.181932 7.977649 5.531149 5.081338 4.436979 4.780376 2.565315 3.137519 3.093492 2.534207 0.000000 7.195556 5.268635 4.256759 6.725980 2.809885 2.178798 1.109429 7.782921 7.112199 2.182246 7.842949 5.220882 5.359060 4.798571 4.461672 3.120006 2.587071 2.533690 3.094073 1.774813 0.000000 2.675609 3.509667 4.780468 2.186648 6.057181 7.347556 8.630804 1.103289 2.769098 9.917312 3.475359 3.788656 3.731992 4.878732 5.040289 6.147712 6.258347 7.527106 7.419418 8.680234 8.776013 0.000000 2.783842 2.763477 4.222171 2.202917 5.161798 6.599971 7.682239 1.108184 3.479646 9.083845 4.504996 3.045767 2.487113 4.432044 4.811816 4.998698 5.312789 6.995935 6.749962 7.560956 7.785306 1.798711 0.000000 3.442072 2.853680 4.297668 2.208417 5.333559 6.741150 7.883908 1.105335 2.757123 9.260192 3.947745 2.604941 3.164815 4.794261 4.507556 5.506005 5.231620 6.876729 7.075767 7.989889 7.818206 1.791496 1.787250 0.000000 3.410660 2.816378 3.412040 2.211190 4.701967 5.698159 7.051246 2.851014 1.100742 8.165952 2.132641 2.637324 3.827259 3.932531 2.949553 5.359446 4.676443 5.437679 6.017306 7.493887 7.040003 3.233802 3.851423 2.650925 0.000000 0.990952 2.672790 3.340996 2.020890 4.475788 5.553854 6.802421 2.614651 3.272728 7.977927 3.742575 3.660243 2.500626 2.895063 4.032657 4.300251 5.127949 6.011502 5.307016 6.673051 7.248791 2.898709 2.506639 3.654099 4.178023 0.000000 8.123337 6.716354 5.321437 7.914092 4.285649 2.843957 2.198328 9.240677 7.988634 1.106571 8.335499 6.868804 7.018723 5.520554 5.206828 4.807932 4.476893 2.619579 3.163408 3.108562 2.549395 10.092070 9.413208 9.398186 8.028205 8.342441 0.000000 8.844864 7.348669 6.097754 8.687904 4.781249 3.540976 2.205146 9.894381 9.034409 1.105752 9.517717 7.516500 7.391245 6.275940 6.269570 4.927337 4.944740 3.821863 3.819869 2.531217 2.530532 10.814559 9.873097 10.080527 9.114117 8.871834 1.787436 0.000000 7.777261 6.710942 5.310058 7.860378 4.282881 2.843920 2.197886 9.197019 8.172764 1.106515 8.464505 7.108946 6.807740 5.208465 5.484983 4.465553 4.817632 3.168416 2.616374 2.547321 3.108414 10.008907 9.227485 9.542503 8.432178 7.844966 1.785300 1.787480 0.000000 3.853707 4.535804 4.577397 3.549939 6.034776 6.597827 8.108731 4.437863 2.139111 8.912505 1.096168 4.799660 5.512990 4.571456 3.925545 6.749130 6.334953 6.179005 6.578349 8.639521 8.341348 4.300945 5.456291 4.651824 2.478791 4.838640 8.650842 9.973622 8.941923 0.000000 2.397299 3.977187 4.043709 2.808868 5.572127 6.195141 7.728455 3.839656 2.129285 8.579670 1.094053 4.637407 4.710771 3.654974 3.800848 6.040936 6.136301 6.060764 5.938708 8.057289 8.149560 3.638612 4.639737 4.482157 3.107756 3.350468 8.527139 9.644656 8.440006 1.879061 0.000000 2.3107094 0.3426589 0.3236261 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5202 LenP2D= 17354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.255165461688 -467.366366874887 -0.111201413199 -467.599218051659 -0.232851176773 -467.604598501188 -0.005380449529 -467.608043420133 -0.003444918945 -467.608216071347 -0.000172651215 -467.608228270658 -0.000012199311 -467.608222883870 0.000005386788 -467.608222998918 -0.000000115048 -467.608223004571 -0.000000005653 -467.608223018808 -0.000000014237 -467.608223021356 -0.000000002548 -467.608223021477 -0.000000000121 -467.608223021478 0.000000000000 -467.608223021477 0.000000000001 -467.608223021 15 4.656563243217e+02 -2.340100501773e+03 7.804690966719e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91620095e-01 -6.81396312e-01 3.19484112e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004226007 0.026858122 -0.021705663 0.004443185 0.008423922 0.001778805 -0.001125905 -0.007150538 0.004415910 -0.001639552 -0.008438009 0.020583856 -0.000066744 0.007325627 -0.003055304 0.003412726 -0.004021393 0.001544240 -0.002140960 -0.001116477 0.000090758 -0.007325443 -0.003146437 0.005099414 0.003896932 -0.006676774 -0.002183955 0.002790945 0.000908724 -0.000185316 -0.001939420 0.008750247 -0.006112454 -0.000169639 -0.001531460 0.006478110 -0.001645377 -0.008639794 -0.002968589 -0.001761809 0.002452709 -0.006354548 -0.001818518 0.006583764 0.002382860 0.001245669 -0.007862173 -0.003266575 0.000459094 -0.002768817 0.007995066 -0.001401787 0.007411802 0.003029855 -0.000456577 0.002552827 -0.007765155 -0.000136628 -0.008107647 -0.002617724 -0.000667119 -0.002996491 0.007878185 -0.003582432 0.004509753 -0.000393880 0.003647611 -0.007688628 -0.002117862 -0.000384188 -0.001879280 0.006080471 0.001223562 -0.005955266 0.007387849 0.002174242 -0.012658616 -0.008504894 0.000495857 0.007187251 0.002628884 0.007622652 -0.001249617 0.000980788 0.000892983 0.002389781 -0.007124858 -0.001799668 0.007085853 0.003493596 -0.000017686 -0.000552966 -0.007491871 0.026858122 0.006296515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.615216812645 -467.615261116019 -0.000044303374 -467.615260583811 0.000000532208 -467.615261352917 -0.000000769106 -467.615261362657 -0.000000009740 -467.615261372522 -0.000000009865 -467.615261372799 -0.000000000276 -467.615261372807 -0.000000000008 -467.615261373 8 4.650234371534e+02 -2.324701156036e+03 7.732069579704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 939524096 MDV= 875302710 LenX= 875302710 LenY= 875279769 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.752600 -9.959313 -9.896199 -9.893001 -9.887869 -9.884286 -9.882761 -9.881115 -9.881004 -9.878922 -9.875989 -0.922144 -0.731469 -0.713015 -0.681694 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85943 0.94344 0.93519 1.34913 1.10405 0.97970 0.54469 0.35324 0.27353 1.17433 0.81415 0.72446 0.64239 0.85700 0.88404 0.90856 0.03883 0.17185 0.25401 1.17428 0.81420 0.72190 0.62315 0.85022 0.88582 0.92540 0.03336 0.12773 0.20118 1.17452 0.81392 0.74445 0.51261 0.89244 0.90122 0.69875 0.00357 0.08022 -0.05931 1.17431 0.81422 0.72335 0.62028 0.86197 0.88076 0.90778 0.04644 0.15136 0.18309 1.17432 0.81424 0.72499 0.61173 0.85787 0.88097 0.91090 0.03924 0.14460 0.19749 1.17431 0.81428 0.72454 0.60649 0.85409 0.88272 0.91155 0.05394 0.14402 0.18975 1.17427 0.81425 0.72642 0.69875 0.89808 0.88818 0.91935 0.19415 0.18314 0.24176 1.17447 0.81406 0.75975 0.45106 0.76485 0.89758 0.91905 0.24029 -0.01515 0.11021 1.17427 0.81436 0.72499 0.68416 0.88897 0.89624 0.91323 0.17809 0.19330 0.22871 1.17445 0.81427 0.75418 0.60169 0.74755 0.91326 0.94965 0.26467 0.15244 0.20438 0.51280 0.28801 0.51308 0.29133 0.51090 0.27458 0.51345 0.27503 0.51379 0.30226 0.51384 0.30102 0.51341 0.29663 0.51343 0.29653 0.51421 0.29246 0.51423 0.29185 0.50782 0.24333 0.51037 0.28892 0.50970 0.27539 0.51551 0.26469 0.49051 0.17950 0.51089 0.27906 0.51144 0.27432 0.51092 0.27884 0.51324 0.28193 0.50797 0.23582 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.474765 -0.469611 -0.357234 0.237589 -0.363573 -0.356343 -0.355685 -0.738357 -0.116149 -0.696321 -0.576550 0.199190 0.195584 0.214516 0.211523 0.183954 0.185142 0.189961 0.190040 0.193332 0.193915 0.248842 0.200705 0.214919 0.219805 0.329993 0.210046 0.214247 0.210242 0.204833 0.256211 0.00000 1.18878022e-01 -7.06405761e-01 3.17364832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3022 -1.7955 0.8067 1.9914 -75.0258 -68.5257 -68.7890 3.3233 -2.2063 3.3579 -4.2456 2.2545 1.9912 3.3233 -2.2063 3.3579 -13.5127 5.3029 -3.7081 -17.3986 -9.2294 5.0890 -9.7418 -3.6779 -4.9471 -5.2601 -4199.9093 -521.7568 -234.7981 -4.2628 10.8213 -26.4954 26.0744 9.1807 19.7272 -753.6122 -714.3805 -121.0356 19.4310 13.1722 7.1638 0 -467.6152614 9.935E-9 2.715E-5 -3.156532,1.6761567,1.4803753,2.4708211,-1.6403226,2.496521 C01 [X(C10H20O1)] 0.118878 -0.7064058 0.3173648 @ 0.000038297 0.000039466 -0.000032016 0.000111821 0.000045078 -0.000036657 0.000013539 -0.000100309 0.000030909 -0.000061084 -0.000052612 0.000032798 -0.000039650 0.000054623 -0.000026229 0.000002311 -0.000020950 0.000002768 0.000002739 0.000008177 -0.000007722 -0.000022359 -0.000020955 -0.000055373 -0.000018189 0.000097375 0.000009364 0.000003032 -0.000013844 0.000005407 0.000001402 0.000014445 0.000022727 -0.000019672 -0.000004713 0.000011871 -0.000018249 0.000012401 0.000010347 -0.000001434 0.000022366 -0.000000468 -0.000010664 0.000009938 -0.000006455 -0.000001396 -0.000006472 0.000012003 0.000005773 -0.000007513 -0.000002874 0.000000664 -0.000001730 -0.000009031 0.000000147 -0.000002022 0.000006274 0.000002500 0.000007005 0.000006303 -0.000004178 -0.000001257 -0.000010529 0.000020032 0.000007421 0.000014468 0.000012230 0.000023957 0.000020064 0.000010198 0.000005123 0.000003611 0.000007050 -0.000032377 -0.000003465 -0.000033287 -0.000019039 0.000003439 -0.000004008 -0.000011890 -0.000002427 -0.000010018 0.000003563 -0.000008584 -0.000006662 -0.000002331 0.000004979 0.000011656 -0.000020883 -0.000000492 0.000007459 -0.000032043 0.000004990 136.1064 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000090811 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13041.inp" -scrdir="/scratch/" chk=000090811-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 000090811 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000253 0.000051 0.079689 0.031092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.8554830140 150 344 150 44 44 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 31 31 31 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 0 136.1064 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.488351 0.000000 3.031984 1.542903 0.000000 1.483116 1.559307 2.609714 0.000000 4.397180 2.568965 1.545349 3.976103 0.000000 5.396251 3.954422 2.580272 5.186852 1.545412 0.000000 6.771748 5.151213 3.964233 6.524712 2.582265 1.546034 0.000000 2.472948 2.552400 3.958301 1.551611 5.115458 6.483788 7.695334 0.000000 2.412536 2.540676 3.081089 1.519976 4.551007 5.518275 6.956737 2.509435 0.000000 7.886928 6.494813 5.157361 7.762172 3.961334 2.577205 1.544054 9.037313 8.044960 0.000000 2.758425 3.656557 3.819256 2.556536 5.341969 6.041502 7.560408 3.553907 1.353651 8.466997 0.000000 3.438016 1.109449 2.183802 2.184304 2.860255 4.280899 5.335923 2.756632 2.807837 6.726331 4.082290 0.000000 2.739619 1.112243 2.180347 2.176919 2.742863 4.208233 5.207228 2.742357 3.483942 6.626459 4.556513 1.776565 0.000000 2.612549 2.170645 1.107675 2.775248 2.185999 2.827750 4.262023 4.217780 3.309839 5.289443 3.734031 3.088739 2.576067 0.000000 3.479842 2.180556 1.107884 2.904970 2.182318 2.804883 4.256467 4.311009 2.791938 5.276283 3.384351 2.497458 3.094693 1.771381 0.000000 4.469974 2.804555 2.181365 4.219758 1.110981 2.178468 2.800499 5.188570 5.102800 4.241045 5.937410 3.225063 2.517532 2.533256 3.097406 0.000000 5.022431 2.793828 2.185214 4.293883 1.110886 2.179851 2.816086 5.242803 4.777762 4.254580 5.727040 2.634846 3.022181 3.102560 2.551648 1.776375 0.000000 5.677348 4.247697 2.818612 5.350910 2.181540 1.110153 2.180328 6.709888 5.372370 2.805547 5.792898 4.444529 4.749637 3.168798 2.587575 3.095630 2.531538 0.000000 5.175589 4.243277 2.800185 5.274847 2.180260 1.110099 2.180184 6.653960 5.643114 2.802560 5.976825 4.809657 4.438631 2.592583 3.108324 2.539963 3.095673 1.775176 0.000000 6.803809 5.261406 4.241762 6.662329 2.805514 2.177786 1.109466 7.730959 7.316128 2.181932 7.977650 5.531150 5.081339 4.436979 4.780376 2.565316 3.137520 3.093493 2.534208 0.000000 7.195556 5.268635 4.256760 6.725981 2.809885 2.178798 1.109429 7.782922 7.112199 2.182246 7.842949 5.220882 5.359060 4.798571 4.461672 3.120007 2.587071 2.533690 3.094073 1.774814 0.000000 2.675610 3.509667 4.780468 2.186648 6.057182 7.347556 8.630805 1.103289 2.769098 9.917313 3.475359 3.788657 3.731992 4.878732 5.040290 6.147712 6.258348 7.527106 7.419418 8.680234 8.776014 0.000000 2.783842 2.763477 4.222171 2.202916 5.161799 6.599971 7.682239 1.108183 3.479645 9.083846 4.504996 3.045767 2.487113 4.432044 4.811816 4.998698 5.312789 6.995935 6.749962 7.560956 7.785306 1.798711 0.000000 3.442072 2.853679 4.297668 2.208417 5.333559 6.741150 7.883908 1.105335 2.757123 9.260191 3.947744 2.604940 3.164814 4.794260 4.507556 5.506004 5.231620 6.876728 7.075767 7.989889 7.818206 1.791497 1.787250 0.000000 3.410661 2.816378 3.412040 2.211190 4.701967 5.698159 7.051246 2.851015 1.100743 8.165953 2.132641 2.637324 3.827259 3.932531 2.949553 5.359446 4.676443 5.437679 6.017306 7.493888 7.040003 3.233802 3.851423 2.650925 0.000000 0.990952 2.672789 3.340996 2.020890 4.475788 5.553854 6.802422 2.614650 3.272727 7.977927 3.742575 3.660243 2.500626 2.895063 4.032657 4.300251 5.127948 6.011502 5.307016 6.673051 7.248791 2.898709 2.506638 3.654098 4.178024 0.000000 8.123337 6.716354 5.321437 7.914092 4.285648 2.843957 2.198328 9.240677 7.988634 1.106570 8.335499 6.868804 7.018723 5.520554 5.206828 4.807932 4.476893 2.619580 3.163408 3.108562 2.549394 10.092071 9.413208 9.398185 8.028204 8.342441 0.000000 8.844864 7.348669 6.097754 8.687904 4.781248 3.540976 2.205146 9.894382 9.034409 1.105751 9.517717 7.516500 7.391245 6.275940 6.269569 4.927337 4.944739 3.821863 3.819869 2.531217 2.530532 10.814559 9.873097 10.080526 9.114117 8.871834 1.787435 0.000000 7.777261 6.710943 5.310058 7.860378 4.282881 2.843920 2.197886 9.197019 8.172765 1.106515 8.464506 7.108946 6.807741 5.208466 5.484983 4.465554 4.817633 3.168416 2.616375 2.547321 3.108414 10.008907 9.227485 9.542503 8.432179 7.844967 1.785299 1.787479 0.000000 3.853707 4.535804 4.577397 3.549939 6.034776 6.597827 8.108731 4.437864 2.139111 8.912505 1.096169 4.799660 5.512990 4.571456 3.925545 6.749130 6.334953 6.179004 6.578349 8.639521 8.341348 4.300946 5.456291 4.651824 2.478791 4.838640 8.650841 9.973621 8.941923 0.000000 2.397299 3.977187 4.043709 2.808868 5.572127 6.195141 7.728455 3.839656 2.129285 8.579671 1.094054 4.637407 4.710771 3.654973 3.800849 6.040936 6.136301 6.060763 5.938707 8.057289 8.149561 3.638612 4.639737 4.482157 3.107757 3.350468 8.527139 9.644656 8.440007 1.879061 0.000000 C10H20O 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 0 136.1064 AuxInfo=1/0/N:10,11,8,7,9,6,5,3,2,4,1/CRV:2.3,5.3/rA:31OCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s9;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s1;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3107093 0.3426589 0.3236260 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= 5671 NPrTT= 27786 LenC2= 5202 LenP2D= 17354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.78D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -467.282047569731 -467.380871934133 -0.098824364402 -467.602368368287 -0.221496434154 -467.610490604807 -0.008122236520 -467.614913922062 -0.004423317255 -467.615309014920 -0.000395092858 -467.615324093033 -0.000015078113 -467.615325554478 -0.000001461445 -467.615262885942 0.000062668536 -467.615263035627 -0.000000149685 -467.615263029447 0.000000006180 -467.615263042172 -0.000000012725 -467.615263042897 -0.000000000724 -467.615263042962 -0.000000000066 -467.615263042974 -0.000000000011 -467.615263043 15 4.650233599729e+02 -2.324700996805e+03 7.732068907748e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863876. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.86D-15 1.04D-09 XBig12= 1.30D+02 4.99D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.86D-15 1.04D-09 XBig12= 1.18D+01 7.87D-01. 93 vectors produced by pass 2 Test12= 4.86D-15 1.04D-09 XBig12= 3.11D-02 1.39D-02. 92 vectors produced by pass 3 Test12= 4.86D-15 1.04D-09 XBig12= 5.30D-06 2.27D-04. 35 vectors produced by pass 4 Test12= 4.86D-15 1.04D-09 XBig12= 3.42D-10 1.43D-06. 3 vectors produced by pass 5 Test12= 4.86D-15 1.04D-09 XBig12= 1.04D-14 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.790 3.287 115.242 -0.282 2.614 96.234 151.695 11.990 196.001 3.328 11.692 171.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1117.900S 2017-06-20T10:41:00.000+02:00 -18.75260 -9.95931 -9.89620 -9.89301 -9.88787 -9.88429 -9.88276 -9.88111 -9.88101 -9.87893 -9.87599 -0.92215 -0.73147 -0.71302 -0.68169 -0.65719 -0.62905 -0.57667 -0.54547 -0.51638 -0.50655 -0.49178 -0.42295 -0.42057 -0.40530 -0.38836 -0.38396 -0.37519 -0.36794 -0.35544 -0.34697 -0.33892 -0.33025 -0.31509 -0.30634 -0.29877 -0.28953 -0.27749 -0.27494 -0.26894 -0.26537 -0.26176 -0.22165 -0.21146 -0.01578 0.04271 0.08977 0.09340 0.09626 0.11159 0.11446 0.12303 0.13138 0.13900 0.14953 0.14960 0.15588 0.15906 0.16350 0.16695 0.18020 0.18231 0.18480 0.18719 0.19220 0.19930 0.20342 0.21638 0.22589 0.23126 0.23378 0.23964 0.24877 0.25276 0.26710 0.27460 0.28153 0.28823 0.30366 0.31277 0.31713 0.32335 0.32942 0.34494 0.35855 0.37358 0.37706 0.38894 0.39446 0.41264 0.42307 0.42844 0.44140 0.45697 0.48724 0.49807 0.50748 0.51930 0.53634 0.54318 0.55535 0.56775 0.59189 0.60731 0.68988 0.74185 0.79491 0.81625 0.84677 0.86128 0.89859 0.91012 0.92569 0.95583 0.96950 0.99304 0.99927 1.00499 1.01913 1.04352 1.05596 1.08707 1.09425 1.11090 1.12177 1.15087 1.16506 1.16556 1.18020 1.18755 1.20591 1.21558 1.23505 1.26179 1.27951 1.36375 1.40014 1.52737 1.74700 22.42990 22.51211 22.56636 22.59830 22.62611 22.64360 22.66414 22.68485 22.70130 22.70329 41.54635 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.474730 -0.469646 -0.357244 0.237409 -0.363584 -0.356392 -0.355663 -0.738309 -0.116018 -0.696343 -0.576598 0.199226 0.195585 0.214540 0.211538 0.183961 0.185150 0.189981 0.190052 0.193335 0.193916 0.248828 0.200694 0.214913 0.219820 0.329984 0.210052 0.214252 0.210247 0.204827 0.256218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.144745 -0.074834 0.068834 0.237409 0.005526 0.023640 0.031588 -0.073875 0.103802 -0.061793 -0.115553 0.00000 -1.13161588e-01 -7.27727468e-01 -2.67536769e-01 1.24790073e+02 3.28655778e+00 1.15242255e+02 -2.82080484e-01 2.61366738e+00 9.62342481e+01 -12.9978 -11.0114 -0.0008 -0.0006 0.0005 7.7948 36.7515 52.8854 56.1083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1169 52.5453 55.0327 87.3439 100.4959 117.8072 149.4330 175.3871 219.3413 223.2630 225.4937 250.1359 270.9358 304.8275 309.9527 397.4567 404.3049 432.3841 502.4886 557.5798 685.0835 724.1210 728.5585 740.8822 785.5801 859.6582 884.0150 896.5624 914.4580 952.9282 975.7484 994.3203 996.2668 1008.6528 1030.5552 1066.0456 1072.2021 1075.8309 1083.6219 1124.5181 1148.2087 1172.7382 1192.7863 1228.8225 1240.1887 1273.5083 1281.5929 1285.3803 1289.4988 1293.0074 1328.8199 1335.5689 1353.0885 1354.7976 1377.1358 1386.7098 1414.6155 1451.5721 1462.5251 1463.2028 1465.6616 1470.5951 1474.5563 1475.2422 1483.3422 1489.4516 1659.2036 2943.4924 2947.5093 2955.3735 2966.5541 2969.4450 2970.9252 2983.2075 2984.9541 3000.7168 3004.6575 3028.2799 3050.4008 3062.3273 3067.3723 3069.5837 3082.7854 3095.5769 3107.8924 3216.4677 3558.5838 2.9152 2.0199 2.6651 2.9369 2.4487 1.7154 2.1151 3.0837 1.0684 1.2776 2.3063 1.1770 2.7355 2.6392 1.9700 2.8104 2.7242 2.8275 2.7705 2.8587 1.9686 1.1166 3.1097 1.1189 1.2354 1.4842 1.9419 1.6462 1.7029 1.3648 1.2463 2.0546 1.1183 1.7947 3.4072 1.7473 1.7745 2.1329 2.0373 2.5130 1.9183 2.7092 1.6407 1.3222 1.3565 1.2028 1.3067 1.0874 1.1647 1.2436 1.4472 1.4834 1.6076 1.5964 1.2174 1.2168 1.2390 1.0786 1.0568 1.0641 1.0749 1.0817 1.0700 1.0434 1.0810 1.0922 5.2435 1.0611 1.0594 1.0587 1.0590 1.0375 1.0365 1.0654 1.0912 1.0985 1.0991 1.1041 1.1034 1.0971 1.1006 1.0993 1.0770 1.0986 1.0758 1.1145 1.0658 0.0022 0.0033 0.0048 0.0132 0.0146 0.0140 0.0278 0.0559 0.0303 0.0375 0.0691 0.0434 0.1183 0.1445 0.1115 0.2616 0.2624 0.3115 0.4122 0.5236 0.5444 0.3450 0.9725 0.3619 0.4492 0.6462 0.8941 0.7796 0.8390 0.7302 0.6991 1.1968 0.6540 1.0758 2.1320 1.1700 1.2019 1.4545 1.4095 1.8723 1.4901 2.1953 1.3753 1.1763 1.2292 1.1493 1.2646 1.0586 1.1411 1.2250 1.5056 1.5590 1.7341 1.7264 1.3603 1.3786 1.4608 1.3390 1.3318 1.3422 1.3604 1.3784 1.3708 1.3379 1.4013 1.4276 8.5049 5.4165 5.4227 5.4482 5.4909 5.3900 5.3901 5.5866 5.7282 5.8278 5.8462 5.9658 6.0494 6.0615 6.1014 6.1027 6.0305 6.2025 6.1221 6.7936 7.9520 0.0212 0.0925 0.0392 3.5809 0.0182 0.0253 0.0863 10.3430 9.4073 0.3446 1.1232 100.7434 11.3806 5.3788 38.4550 3.4552 3.0760 0.5686 0.3873 5.6284 17.0533 7.8092 7.8817 0.3364 1.7781 15.1746 4.5343 21.2308 1.5370 67.5089 0.8601 18.7003 34.0584 17.8359 5.3839 2.3085 1.8560 3.8076 1.4416 19.5451 36.3746 47.5267 7.0750 10.7359 4.1980 2.2212 2.4277 0.6984 0.4793 1.9946 1.1152 3.8024 3.0677 1.3516 16.4268 10.8533 23.6851 0.2416 7.3716 1.5489 0.9298 5.9335 2.1973 12.2371 1.2380 23.1219 7.8121 9.0297 29.5920 7.7300 79.3182 41.8206 32.0999 43.4060 10.8576 8.4794 6.6329 28.8676 63.5070 44.2164 102.0921 55.8578 13.0617 28.2512 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