Gaussian 09 GINC-KIMIK2068 CBGUSER 000206034 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1613.inp" -scrdir="/scratch/" chk=000206034.chk nprocshared=4 mem=3GB #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 000206034 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 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 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 11 3 7 8 4 12 13 5 14 15 6 16 17 9 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4544 1.4352 1.5442 1.5345 1.5329 1.5335 1.1058 1.1065 1.533 1.1068 1.11 1.5446 1.1071 1.107 1.5337 1.5339 1.1212 1.0971 1.0942 1.0934 1.0924 1.0961 1.0983 1.0961 1.0947 1.0946 1.0946 1.0948 1.0957 1.0971 1.0935 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 9 9 10 2 2 2 19 19 20 2 2 2 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 1 31 31 32 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 7 8 7 8 8 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 9 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 117.4732 111.068 110.179 100.6336 110.4821 112.8399 111.2742 112.6699 109.1777 109.4497 110.0748 109.7279 105.4875 111.6083 109.9106 109.2879 109.9193 110.3467 105.5921 114.0265 109.5067 109.5537 108.8794 108.7875 105.7557 111.7431 111.7855 106.8619 110.7484 107.7458 107.71 110.3668 111.3863 112.4443 107.5532 107.3258 107.5424 111.7263 111.1102 110.4921 108.5471 108.3743 106.4015 111.61 111.271 111.4199 107.3009 107.3128 107.7051 111.4142 111.2256 111.6115 107.6909 107.4024 107.2784 102.4435 111.0471 110.6244 110.591 110.5259 111.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 10 10 10 18 18 18 5 5 5 9 9 9 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 11 11 11 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 7 8 31 32 33 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 9 10 18 9 10 18 9 10 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -62.5813 60.1757 177.7122 176.7164 58.6294 -65.4631 -52.4707 -175.0942 69.9041 -175.0526 62.3239 -52.6778 59.666 -62.9574 -177.9591 44.6695 164.0677 -75.1353 167.7697 -72.8321 47.9649 -66.0668 53.3314 174.1284 169.6578 -68.9508 48.9156 51.2365 172.6279 -69.5057 -73.6144 47.7769 165.6434 169.584 -68.1932 47.251 -68.2973 53.9256 169.3698 47.3658 169.5887 -74.9672 179.3585 57.0985 -58.4656 57.1407 -65.1194 179.3166 -58.9185 178.8215 63.2574 62.1041 -62.6555 179.7343 -175.2922 59.9482 -57.662 -60.4918 174.7487 57.1384 -65.0079 175.1592 54.9416 60.3272 -59.5057 -179.7233 177.8939 58.061 -62.1565 -54.2181 -174.3829 65.8426 -179.5293 60.3059 -59.4686 62.882 -57.2827 -177.0572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5817 LenP2D= 19543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.94D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00228 0.00263 0.00293 0.00321 0.00323 0.00335 0.00344 0.00887 0.01196 0.03172 0.03274 0.03374 0.03575 0.04143 0.04703 0.04730 0.04764 0.04811 0.05000 0.05429 0.05440 0.05448 0.05490 0.05502 0.05548 0.05613 0.05655 0.06547 0.07639 0.08185 0.08798 0.08923 0.09897 0.10574 0.12169 0.12445 0.12558 0.15408 0.15610 0.15728 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16029 0.16217 0.16264 0.16585 0.16745 0.17073 0.17289 0.17472 0.21557 0.21953 0.22859 0.25455 0.27794 0.28398 0.28980 0.29073 0.29171 0.29320 0.30114 0.30896 0.31537 0.32715 0.32901 0.32928 0.32951 0.33045 0.33289 0.33898 0.33965 0.34070 0.34116 0.34145 0.34226 0.34263 0.34270 0.34283 0.34290 0.34344 0.34430 0.34512 0.34654 0.36268 0.37952 0.43081 RFO step: Lambda=-1.30065267D-08. 1 2 3 0.00281096 0.00000335 0.00000000 0.00000205 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.82905 2.76060 2.93987 2.92357 2.91189 2.91897 2.09657 2.09826 2.92334 2.09160 2.09131 2.94118 2.09962 2.09990 2.92631 2.92645 2.10034 2.08753 2.08888 2.08895 2.08833 2.08618 2.08343 2.08951 2.09033 2.09119 2.09110 2.09027 2.08968 2.08335 2.09783 2.09634 2.03475 1.93663 1.92658 1.78807 1.92566 1.95855 1.92449 2.01201 1.88336 1.89948 1.91459 1.90177 1.84534 1.95086 1.91164 1.89685 1.91308 1.92968 1.85940 2.02316 1.89807 1.89581 1.89410 1.89241 1.85300 1.95876 1.96021 1.85645 1.93491 1.87377 1.87380 1.92111 1.92351 1.95503 1.88986 1.89537 1.87723 1.93342 1.91951 1.92914 1.89866 1.90053 1.88150 1.94222 1.93517 1.94125 1.87674 1.88246 1.88334 1.94237 1.93464 1.94103 1.88372 1.88353 1.87590 1.83710 1.96402 1.96394 1.89847 1.89841 1.89925 -1.07483 1.06558 3.11486 -3.13713 1.08107 -1.07225 -0.96495 -3.11137 1.17721 -3.10589 1.03088 -0.96373 1.02373 -1.12269 -3.11730 0.87603 2.95934 -1.23457 3.02285 -1.17703 0.91225 -1.08711 0.99620 3.08548 3.04667 -1.13701 0.93848 0.96849 3.06800 -1.13970 -1.18574 0.91377 2.98926 3.00752 -1.15194 0.87301 -1.14594 0.97779 3.00274 0.86658 2.99031 -1.26792 -3.13021 1.01410 -0.99536 1.03008 -1.10880 -3.11825 -1.01461 3.12970 1.12024 1.10972 -1.08417 -3.12923 -3.03249 1.05679 -0.98826 -1.02692 3.06236 1.01731 -1.16042 3.03470 0.93895 1.04721 -1.04085 -3.13660 3.08891 1.00085 -1.09490 -0.92229 -3.01892 1.17840 -3.12912 1.05744 -1.02843 1.11239 -0.98424 -3.07011 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00001 0.00007 0.00010 0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00012 0.00003 0.00009 -0.00006 -0.00012 -0.00005 -0.00001 -0.00011 0.00004 0.00007 -0.00003 0.00005 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00006 -0.00001 0.00003 -0.00009 0.00001 0.00001 0.00002 0.00004 0.00002 -0.00008 0.00009 -0.00003 -0.00002 0.00003 0.00001 0.00007 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00003 0.00006 0.00004 -0.00001 0.00020 0.00022 0.00023 -0.00013 -0.00017 -0.00010 -0.00004 -0.00004 -0.00006 -0.00012 -0.00012 -0.00014 0.00008 0.00008 0.00006 -0.00007 -0.00010 -0.00006 0.00006 0.00004 0.00007 -0.00017 -0.00020 -0.00016 -0.00042 -0.00043 -0.00039 -0.00056 -0.00057 -0.00053 -0.00035 -0.00037 -0.00032 0.00041 0.00038 0.00038 0.00031 0.00028 0.00028 0.00038 0.00036 0.00036 0.00057 0.00059 0.00058 0.00061 0.00063 0.00062 0.00060 0.00062 0.00060 0.00059 0.00055 0.00055 0.00058 0.00054 0.00053 0.00055 0.00051 0.00050 0.00047 0.00045 0.00048 0.00046 0.00044 0.00047 0.00053 0.00051 0.00054 0.00006 0.00007 0.00004 0.00007 0.00007 0.00005 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00001 -0.00008 0.00006 -0.00001 0.00007 0.00003 -0.00001 0.00003 -0.00011 -0.00001 -0.00010 0.00007 -0.00002 -0.00003 0.00005 0.00004 0.00004 -0.00009 0.00000 0.00003 0.00002 0.00000 0.00005 0.00004 -0.00002 0.00006 -0.00010 -0.00004 0.00002 -0.00011 -0.00007 0.00009 0.00004 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00004 0.00004 0.00001 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00022 -0.00030 -0.00028 0.00017 0.00017 0.00019 0.00079 0.00068 0.00068 0.00079 0.00069 0.00069 0.00082 0.00072 0.00071 0.00015 0.00020 0.00012 0.00010 0.00016 0.00008 0.00011 0.00017 0.00009 0.00013 0.00009 0.00013 0.00012 0.00008 0.00012 0.00019 0.00015 0.00019 0.00091 0.00085 0.00093 0.00101 0.00095 0.00103 0.00096 0.00090 0.00098 0.00081 0.00081 0.00086 0.00081 0.00081 0.00086 0.00075 0.00075 0.00080 0.00087 0.00073 0.00076 0.00081 0.00066 0.00069 0.00083 0.00068 0.00072 0.00033 0.00031 0.00035 0.00047 0.00045 0.00049 0.00039 0.00037 0.00041 0.00029 0.00030 0.00029 0.00015 0.00016 0.00014 0.00027 0.00028 0.00026 -0.00027 0.00002 0.00006 0.00011 0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00010 0.00009 0.00010 -0.00014 -0.00006 -0.00006 0.00006 -0.00009 0.00003 0.00010 -0.00014 0.00004 -0.00013 0.00005 0.00000 -0.00003 0.00007 0.00004 0.00007 -0.00010 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00012 -0.00012 -0.00001 -0.00007 -0.00010 -0.00006 0.00011 0.00009 0.00005 -0.00012 0.00006 -0.00001 -0.00002 0.00005 0.00004 0.00010 0.00001 -0.00007 -0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00004 0.00007 0.00006 -0.00001 -0.00002 -0.00007 -0.00005 0.00005 0.00000 0.00009 0.00074 0.00064 0.00063 0.00067 0.00056 0.00055 0.00090 0.00079 0.00078 0.00008 0.00011 0.00006 0.00017 0.00019 0.00015 -0.00006 -0.00003 -0.00008 -0.00028 -0.00034 -0.00026 -0.00043 -0.00049 -0.00040 -0.00016 -0.00022 -0.00013 0.00131 0.00123 0.00131 0.00132 0.00123 0.00131 0.00134 0.00125 0.00133 0.00138 0.00141 0.00144 0.00142 0.00145 0.00148 0.00135 0.00137 0.00141 0.00147 0.00128 0.00131 0.00138 0.00119 0.00123 0.00138 0.00119 0.00122 0.00080 0.00076 0.00083 0.00093 0.00089 0.00096 0.00092 0.00088 0.00095 0.00036 0.00037 0.00033 0.00022 0.00023 0.00019 0.00030 0.00031 0.00027 2.82878 2.76062 2.93994 2.92368 2.91197 2.91894 2.09657 2.09826 2.92333 2.09159 2.09132 2.94123 2.09961 2.09991 2.92629 2.92643 2.10033 2.08752 2.08888 2.08894 2.08834 2.08618 2.08342 2.08952 2.09034 2.09119 2.09111 2.09028 2.08969 2.08333 2.09784 2.09636 2.03470 1.93673 1.92667 1.78818 1.92552 1.95848 1.92442 2.01207 1.88327 1.89951 1.91469 1.90163 1.84538 1.95073 1.91169 1.89685 1.91305 1.92975 1.85944 2.02322 1.89797 1.89585 1.89411 1.89240 1.85300 1.95878 1.96023 1.85640 1.93503 1.87365 1.87379 1.92104 1.92341 1.95497 1.88997 1.89546 1.87727 1.93330 1.91957 1.92913 1.89865 1.90058 1.88155 1.94232 1.93519 1.94118 1.87671 1.88246 1.88332 1.94233 1.93466 1.94103 1.88373 1.88353 1.87592 1.83708 1.96397 1.96390 1.89854 1.89848 1.89924 -1.07485 1.06551 3.11481 -3.13708 1.08107 -1.07216 -0.96420 -3.11073 1.17783 -3.10522 1.03144 -0.96319 1.02462 -1.12190 -3.11653 0.87611 2.95944 -1.23451 3.02301 -1.17684 0.91239 -1.08716 0.99617 3.08541 3.04638 -1.13735 0.93822 0.96806 3.06751 -1.14010 -1.18590 0.91355 2.98913 3.00883 -1.15071 0.87432 -1.14462 0.97902 3.00405 0.86793 2.99157 -1.26658 -3.12883 1.01551 -0.99391 1.03150 -1.10735 -3.11677 -1.01327 3.13107 1.12164 1.11119 -1.08290 -3.12792 -3.03111 1.05799 -0.98704 -1.02555 3.06355 1.01852 -1.15962 3.03546 0.93978 1.04814 -1.03996 -3.13564 3.08983 1.00173 -1.09395 -0.92194 -3.01855 1.17872 -3.12890 1.05768 -1.02824 1.11268 -0.98393 -3.06984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.012247 0.002811 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.029075e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 11 3 7 8 4 12 13 5 14 15 6 16 17 9 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.4971 1.4608 1.5557 1.5471 1.5409 1.5447 1.1095 1.1103 1.547 1.1068 1.1067 1.5564 1.1111 1.1112 1.5485 1.5486 1.1115 1.1047 1.1054 1.1054 1.1051 1.104 1.1025 1.1057 1.1062 1.1066 1.1066 1.1061 1.1058 1.1025 1.1101 1.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 3 3 7 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 9 9 10 2 2 2 19 19 20 2 2 2 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 1 31 31 32 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 3 7 8 7 8 8 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 9 10 18 10 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 116.5826 110.961 110.3852 102.4491 110.3325 112.2164 110.2649 115.2796 107.9086 108.8321 109.6981 108.9635 105.7301 111.7758 109.529 108.6815 109.6115 110.5623 106.5356 115.9183 108.7517 108.6218 108.5242 108.4273 106.1694 112.2287 112.312 106.3668 110.8622 107.3589 107.3609 110.0713 110.209 112.0152 108.281 108.5967 107.5571 110.7771 109.98 110.5314 108.7854 108.8926 107.802 111.2809 110.8771 111.2255 107.5293 107.8571 107.9077 111.2897 110.8469 111.2131 107.9294 107.9183 107.4812 105.2583 112.5302 112.5253 108.7742 108.7711 108.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 2 2 2 1 1 1 7 7 7 8 8 8 1 1 1 3 3 3 8 8 8 1 1 1 3 3 3 7 7 7 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 10 10 10 18 18 18 5 5 5 9 9 9 18 18 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 11 11 11 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 7 8 31 32 33 4 12 13 4 12 13 4 12 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 9 10 18 9 10 18 9 10 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -61.5831 61.0532 178.4684 -179.7441 61.9405 -61.4351 -55.2875 -178.2683 67.449 -177.9543 59.0648 -55.2179 58.6552 -64.3256 -178.6084 50.1927 169.5574 -70.7356 173.1963 -67.439 52.268 -62.2866 57.0781 176.7851 174.5612 -65.1457 53.7709 55.4905 175.7836 -65.2998 -67.9378 52.3552 171.2718 172.318 -66.0013 50.0201 -65.6575 56.0231 172.0445 49.6516 171.3323 -72.6463 -179.3477 58.1038 -57.0297 59.0193 -63.5293 -178.6627 -58.1331 179.3184 64.1849 63.5825 -62.1186 -179.2918 -173.749 60.5498 -56.6233 -58.8384 175.4605 58.2873 -66.4874 173.8755 53.798 60.0005 -59.6365 -179.7141 176.9814 57.3444 -62.7332 -52.8436 -172.9711 67.5171 -179.2854 60.5871 -58.9247 63.735 -56.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 136.1064 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454418 0.000000 2.472739 1.544165 0.000000 2.927373 2.561484 1.533453 0.000000 4.286602 3.912710 2.536322 1.532993 0.000000 5.275626 5.136513 3.934422 2.581493 1.544613 0.000000 2.451454 1.534467 2.529281 3.906597 5.051035 6.426346 0.000000 2.299584 1.532949 2.563593 3.071311 4.542608 5.521492 2.532088 0.000000 5.143566 5.428447 4.505227 3.100689 2.548179 1.533700 6.787114 5.860066 0.000000 5.820777 5.546403 4.500902 3.107097 2.548972 1.533887 6.916745 5.513798 2.524257 0.000000 1.435233 2.470066 3.024159 3.513320 4.528340 5.537354 2.978624 3.671854 5.228711 6.403499 0.000000 3.415193 2.174647 1.105801 2.176777 2.855444 4.276820 2.781607 2.829707 5.145926 4.640403 4.049265 0.000000 2.808683 2.178647 1.106453 2.172825 2.685791 4.164749 2.708580 3.509776 4.649144 5.039083 2.807652 1.760812 0.000000 3.366734 2.879114 2.175448 1.106830 2.175156 2.815414 4.292442 2.800752 3.449746 2.746060 4.269558 2.476428 3.084780 0.000000 2.475626 2.706941 2.169783 1.109968 2.182973 2.837055 4.127736 3.254045 2.759369 3.488101 2.937693 3.084164 2.604896 1.765655 0.000000 4.926750 4.243121 2.755576 2.170048 1.107082 2.172119 5.207924 4.792088 3.493857 2.782630 5.258580 2.627122 2.940244 2.540747 3.095374 0.000000 4.376282 4.142788 2.767162 2.170612 1.107028 2.170883 5.094029 5.079275 2.784685 3.493293 4.261034 3.223880 2.455342 3.089203 2.536887 1.765421 0.000000 6.220426 6.023847 4.691484 3.512347 2.155829 1.121198 7.203132 6.511694 2.158137 2.157825 6.339011 4.920621 4.747904 3.821599 3.836847 2.451613 2.446635 0.000000 2.602116 2.174822 3.477506 4.710821 5.964980 7.262474 1.097053 2.831866 7.469717 7.719158 3.118153 3.822500 3.668156 5.030745 4.744557 6.213430 6.003691 8.099058 0.000000 3.392175 2.185512 2.894865 4.320260 5.379911 6.789997 1.094224 2.745697 7.355287 7.135675 4.042415 2.711364 3.197501 4.544404 4.764849 5.318698 5.530125 7.522342 1.767746 0.000000 2.863116 2.198037 2.714301 4.152349 5.058078 6.504044 1.093444 3.496396 6.843654 7.206412 2.856693 3.022000 2.430483 4.766424 4.355910 5.217563 4.869769 7.164323 1.764544 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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|32 H 1S|2S|33 H 1S|2S 1.13233 0.85941 0.93946 0.91267 1.35676 0.94143 1.13829 0.49199 0.12747 0.38797 1.17450 0.81395 0.74872 0.43298 0.89532 0.75476 0.85151 -0.01179 -0.07753 -0.01139 1.17428 0.81414 0.72198 0.64449 0.86828 0.91542 0.88609 0.04330 0.27204 0.15280 1.17424 0.81420 0.71973 0.62869 0.86127 0.92491 0.88935 0.03899 0.21458 0.13821 1.17430 0.81417 0.72293 0.63077 0.86554 0.91168 0.88021 0.04343 0.21052 0.15059 1.17434 0.81417 0.72404 0.55206 0.87783 0.85402 0.87462 0.09118 -0.00064 0.06431 1.17421 0.81424 0.72607 0.69789 0.89130 0.92526 0.91547 0.17572 0.25094 0.21713 1.17421 0.81422 0.72740 0.69875 0.93571 0.89622 0.89597 0.25233 0.18761 0.18989 1.17423 0.81431 0.72676 0.68413 0.92313 0.89033 0.90655 0.23506 0.17106 0.20589 1.17423 0.81432 0.72687 0.68312 0.92013 0.89059 0.90898 0.23259 0.16888 0.21041 1.17431 0.81432 0.74934 0.66472 0.96307 0.76789 0.92882 0.19438 0.09201 0.19022 0.51393 0.27215 0.51615 0.28650 0.51736 0.25635 0.51253 0.25504 0.51627 0.28886 0.51635 0.29040 0.51447 0.29098 0.51177 0.25330 0.51379 0.26078 0.51707 0.26665 0.51583 0.28293 0.51328 0.26013 0.51211 0.24337 0.51544 0.26329 0.51573 0.27073 0.51634 0.26995 0.51624 0.26856 0.51570 0.27012 0.51581 0.26715 0.51634 0.25403 0.52082 0.27225 0.52090 0.26520 -0.0031 0.1022 -1.4760 1.4795 -72.0338 -69.2464 -74.0157 0.3109 -2.7671 -0.8491 -0.2685 2.5189 -2.2504 0.3109 -2.7671 -0.8491 11.4853 7.4737 4.2247 11.3594 2.7288 -3.4574 0.2276 0.0657 -0.1816 -2.0905 -2667.1985 -619.2441 -379.0400 10.8110 14.0721 25.2008 10.6329 21.3736 -4.5652 -551.7312 -520.9719 -164.1159 -4.4517 13.0171 2.7782 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 0 136.1064 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497067 0.000000 2.515508 1.555714 0.000000 3.041174 2.618886 1.544651 0.000000 4.418655 3.973985 2.559678 1.546964 0.000000 5.459088 5.242628 3.984280 2.630638 1.556404 0.000000 2.499641 1.547085 2.546822 3.960258 5.097756 6.513822 0.000000 2.368582 1.540905 2.570493 3.121135 4.589247 5.630515 2.533624 0.000000 5.387291 5.596632 4.584625 3.187361 2.577577 1.548537 6.945769 6.055899 0.000000 6.016923 5.676331 4.586477 3.174787 2.578896 1.548611 7.030061 5.646101 2.550329 0.000000 1.460844 2.516460 3.056204 3.621811 4.661836 5.716224 3.034832 3.750453 5.458517 6.593046 0.000000 3.454847 2.170860 1.109458 2.184517 2.851370 4.306657 2.751524 2.827086 5.207708 4.726986 4.067310 0.000000 2.816535 2.183646 1.110350 2.175666 2.712992 4.198168 2.735019 3.517177 4.684509 5.111119 2.792000 1.769666 0.000000 3.470193 2.919693 2.180376 1.106828 2.183472 2.880552 4.324489 2.838510 3.568046 2.837945 4.370864 2.489791 3.087784 0.000000 2.615235 2.784641 2.169276 1.106674 2.195543 2.888745 4.215145 3.340452 2.862889 3.544718 3.073494 3.086435 2.579230 1.773988 0.000000 5.032523 4.274634 2.775969 2.175462 1.111069 2.180749 5.214921 4.794208 3.520382 2.813340 5.369224 2.614198 2.989271 2.528748 3.101249 0.000000 4.491369 4.187464 2.765355 2.173877 1.111220 2.179588 5.126953 5.114576 2.796371 3.521821 4.380507 3.184445 2.452620 3.091777 2.545307 1.776774 0.000000 6.381589 6.095957 4.712015 3.538550 2.152353 1.111452 7.247800 6.581489 2.158775 2.158866 6.501636 4.907922 4.761387 3.858409 3.875933 2.439441 2.449265 0.000000 2.678170 2.187879 3.506481 4.787672 6.045160 7.391410 1.104675 2.796829 7.695257 7.851126 3.251705 3.788717 3.723867 5.066638 4.878016 6.236679 6.088827 8.189442 0.000000 3.451528 2.190175 2.853306 4.301460 5.323097 6.775588 1.105388 2.756864 7.424163 7.162088 4.089719 2.605415 3.165684 4.514941 4.791779 5.210259 5.453575 7.448068 1.791159 0.000000 2.869758 2.213047 2.758371 4.222833 5.133469 6.605582 1.105426 3.510530 6.988328 7.339024 2.849515 3.033117 2.481523 4.819823 4.437174 5.273796 4.925937 7.230278 1.794750 1.783550 0.000000 3.361523 2.191742 2.794968 3.407171 4.691301 5.766863 2.853458 1.105095 6.447433 5.629942 4.648304 2.602605 3.804850 2.956946 3.926120 4.640514 5.316947 6.637652 3.262925 2.629651 3.843848 0.000000 2.638160 2.180736 3.523185 4.152323 5.649809 6.668942 2.713926 1.103957 6.977367 6.668978 4.013360 3.800261 4.344264 3.891441 4.214665 5.887824 6.114638 7.642881 2.520756 2.996068 3.762091 1.796018 0.000000 2.546141 2.186677 2.868233 2.834024 4.330106 5.108152 3.493281 1.102506 5.411653 4.977629 3.956822 3.278303 3.866673 2.331833 2.882281 4.676386 4.982102 6.138526 3.759877 3.805242 4.364510 1.796040 1.782823 0.000000 4.720620 5.101315 4.357868 2.932014 2.897856 2.205331 6.540704 5.425486 1.105724 2.814496 4.933830 5.101560 4.605249 3.190311 2.327610 3.912267 3.246902 3.094342 7.173832 7.094918 6.696393 5.938433 6.260062 4.677684 0.000000 6.410416 6.656462 5.660916 4.221540 3.537458 2.200543 8.033115 7.014378 1.106153 2.805598 6.489462 6.234797 5.782715 4.456681 3.902482 4.354811 3.780148 2.486555 8.766903 8.496095 8.093623 7.381629 7.921831 6.288384 1.784091 0.000000 5.354744 5.672856 4.643877 3.480384 2.797409 2.205300 6.893034 6.386952 1.106608 3.520917 5.128572 5.353088 4.483952 4.137324 3.062469 3.788412 2.560003 2.527594 7.647273 7.453139 6.767150 6.851347 7.275651 5.869771 1.788190 1.789113 0.000000 6.389285 5.791865 4.633524 3.447698 2.793030 2.206140 7.023273 5.688449 3.521337 1.106561 7.043979 4.508761 5.212464 2.997899 4.097318 2.574587 3.794340 2.535356 7.899039 6.983602 7.363936 5.457963 6.743147 5.150776 3.830614 3.828003 4.381357 0.000000 6.966991 6.729804 5.664474 4.215610 3.537381 2.200204 8.110868 6.661650 2.812804 1.106125 7.496209 5.829563 6.142063 3.888077 4.445184 3.787740 4.354652 2.480038 8.911607 8.264378 8.407221 6.666703 7.652357 5.918305 3.178454 2.614640 3.828751 1.789300 0.000000 5.454462 5.202505 4.372091 2.927762 2.906959 2.204607 6.645330 4.961845 2.804934 1.105813 6.203305 4.609594 5.061250 2.328842 3.153063 3.282300 3.912162 3.093505 7.357350 6.826564 7.083851 5.024923 5.915017 4.162048 2.616104 3.152980 3.827204 1.788921 1.783591 0.000000 2.048699 3.410615 4.019299 4.312461 5.344629 6.187579 3.995852 4.408194 5.664702 7.048295 1.102460 5.072179 3.813269 4.995189 3.536857 6.171343 5.067467 7.007149 4.010232 5.076007 3.869889 5.408995 4.531032 4.437622 5.027210 6.606663 5.306044 7.628279 7.859116 6.588734 0.000000 2.146913 2.843616 2.772897 3.159332 3.895354 4.939414 3.487643 4.186384 4.686641 5.996816 1.110125 3.806701 2.246647 4.098939 2.644909 4.653781 3.440670 5.621245 3.985472 4.417884 3.131923 4.956564 4.688246 4.302876 4.340213 5.731850 4.232400 6.467186 6.873114 5.770441 1.798770 0.000000 2.146239 2.839419 3.502177 4.404482 5.378803 6.573863 2.747213 4.166697 6.427858 7.486183 1.109335 4.349700 3.077929 5.162931 4.035938 5.950724 5.005471 7.285575 2.833898 3.814490 2.297705 4.972593 4.287317 4.617021 5.980641 7.479595 6.032066 7.841390 8.431720 7.142942 1.798091 1.804861 0.000000 1.7611257 0.4729239 0.4330460 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5790 LenP2D= 19377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.462568927871 -468.573703429148 -0.111134501276 -468.813890403859 -0.240186974711 -468.815267016931 -0.001376613072 -468.819439535679 -0.004172518749 -468.819538972125 -0.000099436446 -468.819542953260 -0.000003981134 -468.819589810764 -0.000046857504 -468.819590267388 -0.000000456624 -468.819590255639 0.000000011749 -468.819590287534 -0.000000031895 -468.819590288540 -0.000000001006 -468.819590288650 -0.000000000110 -468.819590288665 -0.000000000015 -468.819590289 14 4.667239372642e+02 -2.456434781998e+03 8.375585373204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20467972e-03 4.01919734e-02 -5.80698024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 1 1 -0.001186852 0.002422914 0.017030303 0.004189807 -0.010051098 -0.002290209 -0.001066220 -0.001990853 0.001962954 -0.000944122 0.001504793 0.001815999 -0.002808461 -0.000396016 -0.001461621 -0.006756796 0.001186459 -0.008493375 0.004363867 -0.001446378 0.000884101 -0.001914175 -0.004222592 0.001313291 -0.000454092 0.001519902 0.000943397 -0.001226177 -0.001271353 0.000400931 -0.000001686 0.001464977 0.009230006 0.000652229 -0.001811635 -0.000243181 0.000050335 0.002126816 -0.000995735 0.000605674 -0.000584386 -0.001324435 0.001065985 -0.001548665 -0.002482582 0.000024323 -0.002348738 -0.001018737 0.001237220 0.002332985 -0.000654920 0.003522123 -0.000739516 0.004151732 0.003958313 0.000257745 0.004494567 -0.000441668 -0.006671938 -0.002641823 -0.001606487 0.004841638 -0.006625848 -0.000947937 -0.007786139 -0.003798916 0.005701969 0.001038722 0.000573724 -0.003072533 0.001385694 0.000605285 0.003620344 -0.001337045 0.004670523 -0.006824093 0.000841451 0.002793938 0.001729470 0.006399491 -0.004488740 -0.000131936 -0.006302529 -0.004777925 -0.006726428 0.001037951 0.002778770 0.003957564 -0.000161472 0.005011157 0.000352786 0.008158396 -0.002574685 -0.005719714 0.006179053 -0.007687378 0.006797369 0.005971363 -0.007100569 0.017030303 0.004142299 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.825209557602 -468.825218965041 -0.000009407439 -468.825218965893 -0.000000000852 -468.825218983042 -0.000000017149 -468.825218983836 -0.000000000794 -468.825218983873 -0.000000000037 -468.825218983868 0.000000000005 -468.825218984 7 4.662174322973e+02 -2.435154974791e+03 8.272421039135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745110 -9.949214 -9.925028 -9.894777 -9.886064 -9.882169 -9.880147 -9.878568 -9.873942 -9.873457 -9.873242 -0.911053 -0.730942 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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 32 H 1S 2S 33 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 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|32 H 1S|2S|33 H 1S|2S 1.13241 0.85936 0.94404 0.92518 1.35315 0.92782 1.12134 0.49553 0.14785 0.38995 1.17457 0.81393 0.74674 0.46690 0.88775 0.74467 0.83937 0.00020 -0.05489 -0.00751 1.17431 0.81416 0.72205 0.64635 0.86153 0.91402 0.88156 0.03592 0.24372 0.15640 1.17426 0.81421 0.72055 0.63079 0.85346 0.92508 0.88699 0.04386 0.22269 0.13758 1.17433 0.81419 0.72282 0.63637 0.85861 0.91001 0.87564 0.04261 0.19612 0.15579 1.17437 0.81417 0.72372 0.56281 0.87335 0.84709 0.87529 0.09047 0.00445 0.06555 1.17425 0.81427 0.72495 0.70273 0.88701 0.91742 0.90730 0.17803 0.23424 0.21091 1.17424 0.81425 0.72603 0.70468 0.93299 0.88527 0.89577 0.24977 0.17677 0.18776 1.17427 0.81434 0.72534 0.69240 0.91591 0.88130 0.90204 0.23300 0.16846 0.20909 1.17427 0.81434 0.72531 0.69254 0.91284 0.88449 0.90186 0.23045 0.17157 0.20922 1.17435 0.81436 0.74556 0.67417 0.95089 0.76608 0.91711 0.19688 0.09801 0.19419 0.51248 0.28482 0.51451 0.29072 0.51682 0.26301 0.51327 0.25835 0.51447 0.29545 0.51443 0.29863 0.51784 0.28704 0.50865 0.25970 0.50944 0.27452 0.51212 0.27656 0.51016 0.29352 0.50988 0.26593 0.51066 0.24802 0.51145 0.27163 0.51130 0.27914 0.51158 0.27926 0.51152 0.27790 0.51131 0.27870 0.51165 0.27373 0.51394 0.25583 0.51417 0.28378 0.51430 0.27892 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 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 H H -0.296638 0.388272 -0.450005 -0.409482 -0.386500 -0.031261 -0.751097 -0.747521 -0.716148 -0.716887 -0.531610 0.202697 0.194775 0.220163 0.228386 0.190073 0.186938 0.195120 0.231650 0.216047 0.211316 0.196318 0.224188 0.241311 0.216917 0.209564 0.209158 0.210583 0.209992 0.214622 0.230225 0.202054 0.206779 0.00000 -4.34179042e-02 1.39694678e-02 -6.35911417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1104 0.0355 -1.6163 1.6205 -72.2079 -68.8731 -74.4289 0.1981 -3.0289 -0.9958 -0.3713 2.9635 -2.5922 0.1981 -3.0289 -0.9958 7.3901 8.9344 1.9562 12.5848 2.3071 -5.4952 -0.8181 -0.3045 -1.3047 -2.4805 -2804.6130 -637.9417 -376.0353 4.5927 13.3242 27.6200 12.1691 19.3367 -4.0301 -577.1174 -546.5677 -167.5905 -6.0224 13.1815 1.3024 0 -468.825219 8.023E-9 9.644E-6 -0.2760492,2.2033193,-1.9272702,0.1472666,-2.2518803,-0.7403543 C01 [X(C10H22O1)] -0.0434179 0.0139695 -0.6359114 @ -0.000021535 -0.000016090 -0.000011302 0.000005800 0.000033913 0.000014504 -0.000009050 -0.000006950 -0.000003939 0.000009801 -0.000006386 0.000019481 0.000001480 -0.000006448 -0.000017018 0.000002418 -0.000005227 0.000011709 0.000035812 0.000004376 -0.000024789 0.000010573 -0.000009459 0.000028433 -0.000002724 0.000005709 0.000003863 -0.000005304 -0.000011448 0.000011543 0.000005692 0.000023298 -0.000009707 0.000003089 0.000000268 -0.000002383 -0.000007795 0.000002705 0.000002682 0.000000680 0.000005041 -0.000004774 0.000003314 0.000004457 -0.000009046 0.000003704 -0.000003325 0.000008663 -0.000000529 -0.000007032 0.000000370 -0.000002788 -0.000004274 0.000008956 -0.000011870 0.000005447 -0.000005361 -0.000014846 0.000001529 0.000003788 -0.000008547 -0.000005641 0.000002337 0.000004108 0.000003736 -0.000003216 0.000000963 0.000004668 -0.000006338 0.000009192 0.000007183 -0.000007516 -0.000003716 -0.000000831 -0.000005122 0.000001037 -0.000003494 0.000002499 -0.000005910 -0.000008078 -0.000002498 0.000003696 -0.000000300 0.000007015 0.000004392 -0.000005213 0.000004672 0.000001117 0.000002913 0.000001346 -0.000003892 -0.000000414 -0.000007565 -0.000001731 -0.000002931 -0.000005976 -0.000006629 -0.000001701 -0.000005309 136.1064 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000206034 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2239.inp" -scrdir="/scratch/" chk=000206034-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206034 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 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 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 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 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 (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| 0.000130 0.000033 0.095286 0.030169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.513263e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.8702263290 154 352 154 45 45 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 33 33 33 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 0 136.1064 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497067 0.000000 2.515508 1.555714 0.000000 3.041174 2.618885 1.544651 0.000000 4.418654 3.973985 2.559677 1.546964 0.000000 5.459088 5.242628 3.984280 2.630638 1.556405 0.000000 2.499641 1.547084 2.546822 3.960257 5.097755 6.513822 0.000000 2.368581 1.540905 2.570492 3.121135 4.589247 5.630515 2.533624 0.000000 5.387291 5.596632 4.584625 3.187361 2.577577 1.548537 6.945769 6.055899 0.000000 6.016923 5.676331 4.586477 3.174787 2.578896 1.548611 7.030061 5.646100 2.550328 0.000000 1.460845 2.516460 3.056204 3.621811 4.661835 5.716224 3.034832 3.750453 5.458517 6.593045 0.000000 3.454847 2.170859 1.109458 2.184517 2.851369 4.306657 2.751524 2.827085 5.207707 4.726986 4.067310 0.000000 2.816535 2.183646 1.110350 2.175666 2.712991 4.198168 2.735019 3.517176 4.684508 5.111119 2.791999 1.769667 0.000000 3.470192 2.919693 2.180376 1.106828 2.183472 2.880552 4.324489 2.838510 3.568045 2.837945 4.370864 2.489791 3.087784 0.000000 2.615235 2.784642 2.169276 1.106674 2.195543 2.888744 4.215144 3.340452 2.862889 3.544718 3.073494 3.086434 2.579229 1.773988 0.000000 5.032523 4.274634 2.775969 2.175462 1.111069 2.180749 5.214921 4.794207 3.520382 2.813340 5.369224 2.614198 2.989271 2.528748 3.101250 0.000000 4.491369 4.187464 2.765355 2.173877 1.111220 2.179588 5.126953 5.114575 2.796372 3.521821 4.380506 3.184444 2.452620 3.091777 2.545308 1.776774 0.000000 6.381589 6.095958 4.712015 3.538551 2.152354 1.111453 7.247800 6.581489 2.158775 2.158866 6.501636 4.907922 4.761387 3.858409 3.875934 2.439441 2.449265 0.000000 2.678170 2.187879 3.506481 4.787672 6.045159 7.391409 1.104675 2.796829 7.695257 7.851126 3.251706 3.788717 3.723866 5.066637 4.878016 6.236678 6.088826 8.189442 0.000000 3.451527 2.190174 2.853306 4.301460 5.323096 6.775588 1.105388 2.756863 7.424162 7.162088 4.089719 2.605415 3.165684 4.514941 4.791779 5.210259 5.453574 7.448068 1.791158 0.000000 2.869758 2.213046 2.758371 4.222833 5.133468 6.605582 1.105426 3.510529 6.988328 7.339024 2.849515 3.033117 2.481523 4.819823 4.437174 5.273795 4.925937 7.230278 1.794750 1.783550 0.000000 3.361523 2.191742 2.794967 3.407171 4.691300 5.766863 2.853458 1.105095 6.447433 5.629942 4.648304 2.602605 3.804850 2.956946 3.926120 4.640513 5.316947 6.637652 3.262925 2.629650 3.843848 0.000000 2.638160 2.180736 3.523185 4.152322 5.649809 6.668942 2.713927 1.103957 6.977367 6.668978 4.013361 3.800262 4.344265 3.891442 4.214665 5.887824 6.114638 7.642882 2.520756 2.996068 3.762091 1.796019 0.000000 2.546141 2.186678 2.868233 2.834024 4.330105 5.108152 3.493282 1.102506 5.411653 4.977629 3.956823 3.278303 3.866673 2.331832 2.882282 4.676386 4.982102 6.138526 3.759878 3.805242 4.364510 1.796041 1.782823 0.000000 4.720619 5.101315 4.357867 2.932014 2.897856 2.205330 6.540704 5.425485 1.105724 2.814496 4.933829 5.101560 4.605249 3.190311 2.327610 3.912266 3.246902 3.094342 7.173831 7.094917 6.696392 5.938433 6.260061 4.677683 0.000000 6.410416 6.656462 5.660916 4.221540 3.537459 2.200543 8.033115 7.014378 1.106153 2.805598 6.489462 6.234797 5.782715 4.456681 3.902482 4.354811 3.780149 2.486555 8.766903 8.496094 8.093622 7.381629 7.921831 6.288384 1.784092 0.000000 5.354744 5.672856 4.643876 3.480384 2.797409 2.205299 6.893034 6.386951 1.106607 3.520917 5.128572 5.353087 4.483951 4.137324 3.062468 3.788412 2.560004 2.527594 7.647273 7.453139 6.767149 6.851347 7.275651 5.869770 1.788190 1.789112 0.000000 6.389285 5.791865 4.633524 3.447699 2.793031 2.206141 7.023273 5.688449 3.521337 1.106562 7.043979 4.508760 5.212464 2.997899 4.097318 2.574587 3.794340 2.535357 7.899039 6.983602 7.363935 5.457963 6.743147 5.150775 3.830614 3.828004 4.381357 0.000000 6.966990 6.729804 5.664474 4.215610 3.537381 2.200204 8.110868 6.661650 2.812803 1.106125 7.496209 5.829563 6.142063 3.888076 4.445183 3.787740 4.354652 2.480037 8.911607 8.264378 8.407220 6.666702 7.652356 5.918304 3.178453 2.614640 3.828750 1.789300 0.000000 5.454461 5.202505 4.372090 2.927761 2.906959 2.204607 6.645329 4.961845 2.804933 1.105813 6.203304 4.609593 5.061250 2.328842 3.153063 3.282300 3.912162 3.093506 7.357349 6.826564 7.083850 5.024922 5.915017 4.162047 2.616104 3.152981 3.827203 1.788922 1.783591 0.000000 2.048700 3.410615 4.019300 4.312461 5.344629 6.187579 3.995852 4.408194 5.664702 7.048295 1.102460 5.072180 3.813269 4.995190 3.536857 6.171344 5.067467 7.007149 4.010232 5.076007 3.869889 5.408995 4.531032 4.437622 5.027210 6.606664 5.306044 7.628280 7.859116 6.588734 0.000000 2.146914 2.843616 2.772898 3.159332 3.895354 4.939414 3.487642 4.186384 4.686641 5.996816 1.110125 3.806701 2.246646 4.098939 2.644909 4.653781 3.440670 5.621246 3.985472 4.417884 3.131923 4.956565 4.688247 4.302877 4.340213 5.731850 4.232400 6.467186 6.873114 5.770441 1.798770 0.000000 2.146239 2.839420 3.502178 4.404482 5.378803 6.573863 2.747213 4.166697 6.427858 7.486183 1.109335 4.349701 3.077929 5.162931 4.035938 5.950725 5.005471 7.285575 2.833898 3.814490 2.297706 4.972593 4.287317 4.617021 5.980641 7.479595 6.032066 7.841390 8.431720 7.142941 1.798091 1.804861 0.000000 C10H22O 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 0 136.1064 AuxInfo=1/0/N:9,10,7,8,11,4,5,3,6,2,1/E:(1,2)(3,4)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s6;s1;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7611257 0.4729240 0.4330461 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= 6105 NPrTT= 29700 LenC2= 5790 LenP2D= 19377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.484811451487 -468.589540027230 -0.104728575742 -468.818694333165 -0.229154305935 -468.819990350218 -0.001296017053 -468.825159580106 -0.005169229888 -468.825245591102 -0.000086010996 -468.825249811240 -0.000004220138 -468.825230683309 0.000019127931 -468.825230991224 -0.000000307916 -468.825230981811 0.000000009413 -468.825231009907 -0.000000028096 -468.825231010639 -0.000000000732 -468.825231010729 -0.000000000090 -468.825231010737 -0.000000000009 -468.825231011 14 4.662173632862e+02 -2.435154906020e+03 8.272420853938e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181816. IVT= 91876 IEndB= 91876 NGot= 402653184 MDV= 331333229 LenX= 331333229 LenY= 331309072 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099419. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.46D+01 2.04D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 8.69D+00 3.74D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 1.33D-02 1.24D-02. 99 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 1.85D-06 2.29D-04. 33 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 6.34D-11 6.31D-07. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 2.14D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 432 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.303 0.761 111.753 -2.235 -0.139 99.155 167.513 -0.238 176.333 -0.038 -1.867 167.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.300S 2017-11-15T08:27:24.000+01:00 -18.74511 -9.94921 -9.92503 -9.89478 -9.88606 -9.88217 -9.88015 -9.87857 -9.87394 -9.87346 -9.87324 -0.91105 -0.73094 -0.71375 -0.66796 -0.62089 -0.60449 -0.60054 -0.59737 -0.53995 -0.48088 -0.47795 -0.42723 -0.41071 -0.40033 -0.39614 -0.38727 -0.37541 -0.37002 -0.35733 -0.34642 -0.34122 -0.32811 -0.32371 -0.31595 -0.31067 -0.30902 -0.29631 -0.29366 -0.28083 -0.26644 -0.26485 -0.25785 -0.23902 -0.19153 0.06120 0.08140 0.08282 0.10054 0.10737 0.11023 0.11539 0.12482 0.12935 0.13333 0.13684 0.14463 0.15611 0.15818 0.16210 0.16651 0.17052 0.17761 0.18010 0.18667 0.19202 0.19865 0.20157 0.20237 0.21111 0.21957 0.22242 0.22508 0.23804 0.24620 0.25748 0.26103 0.26833 0.28101 0.28493 0.29500 0.30894 0.32282 0.32986 0.33485 0.34214 0.34444 0.35594 0.36111 0.37572 0.38237 0.40561 0.41422 0.42278 0.42858 0.44917 0.46356 0.47689 0.48084 0.48663 0.51988 0.53292 0.54673 0.55164 0.58227 0.59946 0.73801 0.74746 0.82602 0.85541 0.87696 0.90928 0.91838 0.94467 0.95593 0.95794 1.00594 1.01432 1.02647 1.03227 1.04216 1.05445 1.05587 1.06878 1.07551 1.10332 1.11890 1.12348 1.13444 1.14586 1.16147 1.16839 1.18463 1.23147 1.23923 1.25732 1.28006 1.30663 1.32665 1.35371 1.37906 1.49649 1.73093 22.46630 22.52426 22.55643 22.61312 22.63658 22.64589 22.65825 22.66981 22.68905 22.70592 41.56174 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 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 H H -0.296655 0.388288 -0.450002 -0.409483 -0.386503 -0.031328 -0.751111 -0.747488 -0.716151 -0.716887 -0.531627 0.202684 0.194778 0.220166 0.228388 0.190074 0.186946 0.195137 0.231660 0.216062 0.211313 0.196312 0.224184 0.241298 0.216924 0.209569 0.209167 0.210589 0.209996 0.214632 0.230230 0.202063 0.206778 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 -0.296655 0.388288 -0.052540 0.039071 -0.009483 0.163809 -0.092076 -0.085695 -0.080491 -0.081671 0.107443 0.00000 3.58494499e-02 -2.66136983e-03 6.36546608e-01 1.25302735e+02 7.61058492e-01 1.11753095e+02 -2.23532784e+00 -1.38616888e-01 9.91546106e+01 -21.1161 -9.2259 -0.0006 -0.0006 -0.0003 15.0928 21.4911 40.3365 78.8220 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0331 39.7524 78.7540 89.4080 111.7984 120.8772 187.2331 203.2943 206.1061 215.1621 245.1812 259.0025 264.0148 295.7017 326.3151 353.0508 356.0065 370.3054 407.2369 483.6855 506.7607 553.4499 695.2508 736.6854 781.7752 808.8161 843.5725 909.1220 915.7252 922.0668 952.8169 956.7743 977.6568 997.3775 1008.1459 1020.5014 1062.7100 1074.8776 1110.8848 1118.6748 1150.1656 1170.2496 1189.3778 1192.0274 1209.8738 1242.4593 1258.8217 1283.7019 1298.5213 1315.6688 1334.4420 1346.0560 1359.8557 1367.0442 1373.5843 1384.2564 1393.5980 1430.2886 1444.0789 1456.6111 1459.4307 1464.4293 1465.4748 1470.0309 1475.2378 1476.9406 1478.2552 1484.6635 1487.8611 1490.7109 1491.2676 2936.3625 2939.4697 2959.4409 2961.7373 2968.9046 2973.4134 2978.5573 2989.7330 2992.0046 2993.5636 3006.0723 3012.8866 3053.2677 3063.2547 3065.5874 3067.1592 3072.3527 3072.4494 3083.2767 3088.8291 3090.9509 3100.2934 2.7502 2.9099 2.3524 2.5395 2.0033 1.6656 1.1236 1.4442 1.1865 1.7315 1.1517 1.4851 1.6799 2.8145 2.3989 2.3537 2.0171 2.2649 2.4183 2.6584 2.9749 2.4584 3.8923 1.1535 2.9310 1.6547 2.0456 1.3956 1.4177 1.5345 1.3881 1.9653 1.6217 1.8608 1.7775 4.1488 1.8070 1.7075 1.2740 1.7553 1.5393 2.1327 1.8857 1.9169 1.8298 1.9216 1.5556 1.2458 1.3634 1.5613 1.4531 1.4059 1.4844 1.2556 1.2170 1.2285 1.2166 1.1265 1.0603 1.0725 1.0631 1.0490 1.0516 1.0633 1.0552 1.0542 1.0674 1.0552 1.0614 1.0548 1.0660 1.0341 1.0638 1.0682 1.0662 1.0349 1.0388 1.0357 1.0609 1.0378 1.0954 1.0988 1.1010 1.1032 1.0999 1.0998 1.0989 1.0987 1.0987 1.1002 1.0978 1.0993 1.0992 0.0007 0.0027 0.0086 0.0120 0.0148 0.0143 0.0232 0.0352 0.0297 0.0472 0.0408 0.0587 0.0690 0.1450 0.1505 0.1728 0.1506 0.1830 0.2363 0.3664 0.4501 0.4437 1.1085 0.3688 1.0554 0.6378 0.8577 0.6796 0.7004 0.7687 0.7425 1.0600 0.9133 1.0906 1.0644 2.5457 1.2024 1.1624 0.9263 1.2942 1.1997 1.7208 1.5717 1.6048 1.5781 1.7478 1.4524 1.2095 1.3545 1.5923 1.5245 1.5009 1.6172 1.3825 1.3529 1.3869 1.3922 1.3577 1.3027 1.3407 1.3340 1.3254 1.3307 1.3538 1.3531 1.3549 1.3743 1.3704 1.3844 1.3810 1.3967 5.2532 5.4155 5.5122 5.5106 5.3748 5.4113 5.4136 5.5870 5.4737 5.7834 5.8502 5.8887 6.0595 6.0812 6.0895 6.0907 6.1105 6.1110 6.1624 6.1708 6.1877 6.2251 0.1111 0.1063 4.4830 0.0919 0.4628 1.8755 0.3246 0.1860 2.4541 0.4447 0.0629 1.1015 3.2303 3.8133 4.7686 0.5397 0.0589 0.1445 1.4766 1.4707 5.0773 4.5975 8.5347 5.4521 2.2841 1.9102 2.5372 1.2373 1.3958 1.4663 0.2313 1.1313 3.4113 5.2683 5.4190 54.6425 3.4482 3.9523 0.0360 5.7181 3.7813 33.1803 7.7971 2.8544 24.2018 53.4073 11.2925 2.4286 6.8139 0.8418 2.8026 4.0293 1.4683 31.3909 22.9055 22.5467 18.0738 3.0482 0.1020 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