Gaussian 09 GINC-KIMIK2021 CBGUSER 000094707 EM64L-G09RevD.01 21-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 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,12,13,6,4,5,11,10,7,3,2,1/E:(1,2)(3,4)(6,7)/CRV:10.3,12.1/rA:35OO1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19328.inp" -scrdir="/scratch/" chk=000094707.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 000094707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 7 11 7 4 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 11 12 13 27 28 29 30 31 32 33 34 35 1.3663 1.431 1.2254 1.5556 1.5556 1.5409 1.5362 1.5254 1.0978 1.0978 1.5253 1.0977 1.0978 1.0954 1.0951 1.0953 1.0939 1.0934 1.0952 1.0935 1.0952 1.0939 1.5312 1.5302 1.5272 1.0974 1.0967 1.097 1.0953 1.0954 1.0949 1.0952 1.0951 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 7 4 4 4 5 5 6 3 3 3 8 8 14 3 3 3 9 9 16 3 3 3 18 18 19 1 1 2 4 4 4 21 21 22 5 5 5 24 24 25 11 11 11 12 12 13 1 1 1 10 10 28 10 10 10 30 30 31 10 10 10 33 33 34 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 13 27 13 27 27 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.6753 108.0021 110.0152 109.6428 110.0105 109.6544 109.4955 115.4892 109.3472 109.6643 108.2089 107.6586 106.0464 115.476 109.8038 109.2892 107.8372 107.9819 106.0232 111.1302 111.7963 111.8655 107.9321 108.0082 105.8529 125.0551 110.6294 124.3155 111.7238 111.715 109.6913 108.6533 107.574 107.2997 111.6874 109.7255 111.6357 107.2448 108.6967 107.673 111.355 110.4182 108.4972 110.3326 107.3642 108.7712 109.9143 108.7776 109.2202 109.7323 110.3058 108.8602 110.7244 111.2253 111.185 107.9923 107.5456 108.018 110.8166 110.7998 111.3154 107.7252 108.0083 108.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 7 7 7 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 12 12 12 13 13 13 27 27 27 11 11 11 13 13 13 27 27 27 11 11 11 12 12 12 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 11 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 3 10 28 29 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 0.0008 179.9607 179.9951 59.8324 -58.8608 -177.3152 60.3889 -55.4967 62.5982 -59.6977 -175.5833 -57.8761 179.8281 63.9425 -178.5794 59.2659 -56.6374 -58.4898 179.3555 63.4522 61.9888 -60.1659 -176.0692 60.1587 -60.5083 -179.0295 -58.7039 -179.3708 62.108 -179.2783 60.0548 -58.4664 -59.1743 120.786 59.2454 -120.7943 -179.9637 -0.0034 57.5848 -64.3711 176.7807 -179.5141 58.53 -60.3182 -65.3031 172.741 53.8928 65.8544 -175.3609 -56.0747 -170.9459 -52.1612 67.125 -56.7853 61.9995 -178.7144 60.8745 -179.5434 -59.6157 -176.1934 -56.6112 63.3165 -57.0758 62.5063 -177.5659 179.9162 59.8342 -60.5904 56.9349 -63.1471 176.4283 -61.4524 178.4656 58.041 178.2417 58.7141 -61.5344 -58.2319 -177.7595 61.992 59.2905 -60.2371 179.5145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7071 LenP2D= 23432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.35D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00231 0.00244 0.00300 0.00357 0.00363 0.00387 0.00430 0.00441 0.01157 0.02128 0.03263 0.03414 0.03648 0.04374 0.04631 0.04692 0.04760 0.04788 0.04944 0.05268 0.05366 0.05393 0.05418 0.05446 0.05487 0.05512 0.05534 0.05560 0.05602 0.05615 0.05621 0.05626 0.05846 0.08619 0.08812 0.11102 0.12485 0.12548 0.13607 0.14815 0.15654 0.15832 0.15939 0.15987 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16014 0.16117 0.16226 0.16364 0.16457 0.17007 0.20885 0.21998 0.22226 0.22962 0.25035 0.25964 0.27004 0.27321 0.28367 0.28708 0.29366 0.29574 0.29862 0.30343 0.30985 0.33637 0.33923 0.33936 0.33949 0.33985 0.34019 0.34050 0.34133 0.34196 0.34201 0.34211 0.34216 0.34218 0.34222 0.34228 0.34244 0.34274 0.34333 0.34367 0.34421 0.34435 0.35482 0.38764 0.49635 0.90592 RFO step: Lambda=-3.91861244D-08. 1 2 0.00122718 0.00000074 0.00000053 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.64661 2.81975 2.36810 2.96419 2.96360 2.92230 2.90758 2.91679 2.09534 2.09109 2.91650 2.09010 2.09542 2.08990 2.08334 2.08345 2.08982 2.08703 2.08899 2.08692 2.08900 2.08989 2.90047 2.92047 2.92516 2.09534 2.09026 2.09227 2.08890 2.09281 2.08590 2.08786 2.09031 2.09196 2.03135 1.87975 1.93808 1.89970 1.93858 1.90463 1.90245 2.01863 1.86992 1.88581 1.91114 1.90488 1.86760 2.01683 1.88617 1.86962 1.90538 1.91129 1.86890 1.91302 1.94495 1.94590 1.89705 1.89754 1.86380 2.12976 1.94153 2.21189 1.94469 1.95660 1.92470 1.88148 1.87636 1.87673 1.95616 1.92518 1.94414 1.87669 1.88187 1.87658 1.94734 1.90540 1.87541 1.94458 1.89420 1.89488 1.87837 1.89167 1.89581 1.95571 1.95266 1.88798 1.93334 1.93168 1.93685 1.88134 1.89106 1.88781 1.92803 1.95037 1.93686 1.88310 1.87827 1.88466 0.00371 -3.14031 3.13497 1.01648 -1.03099 -3.05552 1.09157 -0.91530 1.10159 -1.03451 -3.04138 -0.99275 -3.12885 1.14746 3.07841 0.93851 -1.06990 -1.07900 3.06427 1.05587 1.01882 -1.12109 -3.12949 1.06346 -1.03717 -3.11787 -1.02791 -3.12854 1.07395 -3.12702 1.05553 -1.02517 -1.04433 2.09470 1.00269 -2.14147 3.12259 -0.02157 1.03989 -1.07052 3.12217 -3.12924 1.04353 -1.04696 -1.09019 3.08259 0.99209 1.08171 -3.11100 -1.02850 -3.07180 -0.98133 1.10117 -1.03080 1.05967 -3.14101 1.09645 -3.10874 -0.98485 -3.02976 -0.95176 1.17213 -0.97791 1.10009 -3.05921 -3.08651 1.11095 -0.98518 1.06206 -1.02367 -3.11980 -1.02337 -3.10910 1.07795 3.12286 1.02617 -1.07853 -1.00171 -3.09840 1.08008 1.08332 -1.01337 -3.11807 -0.00002 -0.00005 0.00010 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00007 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00005 0.00002 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00008 -0.00024 -0.00023 -0.00028 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00022 -0.00018 -0.00017 -0.00027 -0.00023 -0.00021 -0.00022 -0.00017 -0.00016 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00007 -0.00008 -0.00006 -0.00007 -0.00001 -0.00008 -0.00001 -0.00004 0.00003 0.00014 0.00011 0.00013 0.00017 0.00015 0.00017 0.00013 0.00011 0.00013 -0.00034 -0.00036 -0.00038 -0.00035 -0.00037 -0.00039 -0.00040 -0.00042 -0.00044 0.00013 0.00012 0.00018 0.00015 0.00014 0.00020 0.00017 0.00015 0.00021 0.00017 0.00015 0.00013 0.00013 0.00011 0.00009 0.00015 0.00013 0.00011 0.00030 0.00031 0.00030 0.00031 0.00033 0.00032 0.00028 0.00029 0.00029 -0.00006 -0.00011 0.00010 0.00006 -0.00011 0.00003 0.00013 -0.00001 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00002 -0.00005 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00011 0.00010 0.00015 0.00002 0.00004 -0.00017 -0.00014 0.00008 0.00003 -0.00002 -0.00003 -0.00006 0.00001 0.00000 0.00006 -0.00003 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00006 0.00005 -0.00002 0.00005 -0.00005 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0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00005 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00013 0.00009 0.00012 0.00000 0.00004 -0.00012 -0.00013 0.00009 0.00005 -0.00002 -0.00003 -0.00008 -0.00002 0.00002 0.00007 -0.00001 -0.00010 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00011 -0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00007 0.00002 0.00000 0.00004 -0.00005 -0.00001 -0.00004 0.00006 0.00003 0.00001 0.00000 0.00009 -0.00003 0.00011 -0.00009 -0.00007 0.00000 0.00000 -0.00005 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00038 0.00048 -0.00115 -0.00133 -0.00127 0.00028 0.00022 0.00023 0.00010 0.00004 0.00005 0.00018 0.00012 0.00013 -0.00107 -0.00101 -0.00103 -0.00084 -0.00078 -0.00080 -0.00105 -0.00099 -0.00101 -0.00049 -0.00053 -0.00051 -0.00071 -0.00075 -0.00073 -0.00050 -0.00054 -0.00052 -0.00014 -0.00003 -0.00010 0.00000 -0.00021 -0.00011 -0.00010 -0.00009 -0.00009 0.00000 0.00001 0.00002 -0.00008 -0.00007 -0.00007 -0.00124 -0.00121 -0.00120 -0.00121 -0.00118 -0.00117 -0.00127 -0.00124 -0.00123 0.00021 0.00038 0.00029 0.00024 0.00041 0.00032 0.00023 0.00040 0.00031 0.00004 0.00001 0.00005 0.00005 0.00002 0.00005 -0.00002 -0.00005 -0.00002 0.00086 0.00083 0.00086 0.00083 0.00079 0.00083 0.00091 0.00088 0.00091 2.64652 2.81972 2.36813 2.96425 2.96346 2.92233 2.90773 2.91681 2.09537 2.09107 2.91653 2.09012 2.09543 2.08991 2.08332 2.08345 2.08984 2.08702 2.08899 2.08692 2.08900 2.08990 2.90050 2.92048 2.92511 2.09535 2.09026 2.09229 2.08891 2.09281 2.08591 2.08788 2.09031 2.09198 2.03149 1.87984 1.93820 1.89970 1.93862 1.90450 1.90233 2.01872 1.86996 1.88579 1.91111 1.90480 1.86758 2.01686 1.88624 1.86961 1.90528 1.91132 1.86888 1.91305 1.94498 1.94593 1.89705 1.89750 1.86376 2.12987 1.94147 2.21184 1.94469 1.95657 1.92468 1.88149 1.87639 1.87675 1.95616 1.92519 1.94407 1.87671 1.88187 1.87661 1.94729 1.90539 1.87537 1.94464 1.89423 1.89489 1.87837 1.89175 1.89578 1.95581 1.95257 1.88791 1.93333 1.93168 1.93680 1.88136 1.89109 1.88781 1.92806 1.95036 1.93688 1.88312 1.87824 1.88462 0.00409 -3.13983 3.13383 1.01515 -1.03226 -3.05524 1.09178 -0.91508 1.10169 -1.03447 -3.04134 -0.99257 -3.12873 1.14759 3.07734 0.93750 -1.07092 -1.07985 3.06350 1.05508 1.01777 -1.12208 -3.13050 1.06297 -1.03770 -3.11838 -1.02862 -3.12929 1.07322 -3.12752 1.05499 -1.02568 -1.04447 2.09467 1.00258 -2.14147 3.12238 -0.02167 1.03979 -1.07061 3.12208 -3.12924 1.04354 -1.04695 -1.09027 3.08252 0.99203 1.08047 -3.11221 -1.02969 -3.07301 -0.98251 1.10001 -1.03208 1.05843 3.14094 1.09665 -3.10836 -0.98456 -3.02952 -0.95136 1.17245 -0.97769 1.10048 -3.05890 -3.08647 1.11096 -0.98514 1.06211 -1.02365 -3.11975 -1.02340 -3.10916 1.07793 3.12372 1.02699 -1.07767 -1.00088 -3.09761 1.08091 1.08423 -1.01250 -3.11716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000011 0.006661 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.814474e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 7 11 7 4 5 6 7 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 11 12 13 27 28 29 30 31 32 33 34 35 1.4005 1.4921 1.2531 1.5686 1.5683 1.5464 1.5386 1.5435 1.1088 1.1066 1.5433 1.106 1.1088 1.1059 1.1025 1.1025 1.1059 1.1044 1.1054 1.1044 1.1055 1.1059 1.5349 1.5454 1.5479 1.1088 1.1061 1.1072 1.1054 1.1075 1.1038 1.1048 1.1061 1.107 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 7 4 4 4 5 5 6 3 3 3 8 8 14 3 3 3 9 9 16 3 3 3 18 18 19 1 1 2 4 4 4 21 21 22 5 5 5 24 24 25 11 11 11 12 12 13 1 1 1 10 10 28 10 10 10 30 30 31 10 10 10 33 33 34 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 6 7 6 7 7 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 2 3 3 21 22 23 22 23 23 24 25 26 25 26 26 12 13 27 13 27 27 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.388 107.7016 111.0436 108.8449 111.0725 109.127 109.0026 115.6588 107.1384 108.0489 109.5001 109.1416 107.0057 115.556 108.0694 107.1212 109.1705 109.5091 107.08 109.6082 111.4373 111.4921 108.6928 108.7209 106.788 122.0264 111.2415 126.7319 111.4228 112.1047 110.2774 107.8007 107.5077 107.5289 112.0795 110.3047 111.3911 107.5263 107.823 107.5199 111.5746 109.1713 107.4531 111.4164 108.5297 108.5685 107.6226 108.3845 108.6219 112.0537 111.8792 108.1736 110.7722 110.6772 110.9731 107.7927 108.3496 108.1633 110.4683 111.7478 110.9739 107.8938 107.6167 107.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 7 7 7 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 12 12 12 13 13 13 27 27 27 11 11 11 13 13 13 27 27 27 11 11 11 12 12 12 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 7 7 11 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 3 10 28 29 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 0.2124 -179.9264 179.6208 58.2398 -59.0713 -175.0683 62.5421 -52.4431 63.1163 -59.2733 -174.2585 -56.8805 -179.2701 65.7447 176.3801 53.7725 -61.3005 -61.8224 175.57 60.497 58.3742 -64.2335 -179.3065 60.9318 -59.4254 -178.6406 -58.895 -179.2522 61.5326 -179.1653 60.4775 -58.7377 -59.8355 120.0177 57.4497 -122.6971 178.9112 -1.2356 59.5814 -61.3362 178.8873 -179.2924 59.79 -59.9865 -62.4631 176.6193 56.8428 61.9777 -178.2472 -58.9285 -176.0012 -56.2261 63.0926 -59.0607 60.7144 180.0331 62.8218 -178.1178 -56.4277 -173.5926 -54.5321 67.158 -56.0302 63.0303 -175.2796 -176.8438 63.6526 -56.4468 60.8517 -58.6518 -178.7513 -58.635 -178.1385 61.762 178.9266 58.7951 -61.7954 -57.394 -177.5255 61.884 62.0696 -58.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,4,5,11,10,7,3,2,1/E:(1,2)(3,4)(6,7)/CRV:10.3,12.1/rA:35OO1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300387 0.000000 2.388616 2.446207 0.000000 2.883654 3.500122 1.555597 0.000000 2.884570 3.500337 1.555584 2.517032 0.000000 3.724161 2.776379 1.540863 2.536721 2.536637 0.000000 1.366298 1.225434 1.536156 2.527101 2.527270 2.512754 0.000000 3.495812 3.660483 2.605574 1.525394 3.924972 3.108304 3.052007 0.000000 3.563801 3.693529 2.605283 3.925175 1.525286 3.067587 3.092190 5.197351 0.000000 2.425871 4.215686 4.799375 5.013281 5.014761 6.142706 3.689011 5.396731 5.486391 0.000000 1.430977 2.705361 3.718435 4.211451 4.212753 4.880808 2.368264 4.521391 4.601947 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4.365984 5.349706 2.201862 1.107180 2.795876 2.838644 5.564755 4.244505 4.693592 5.943603 6.115768 5.047913 5.331111 3.430076 4.994915 5.037851 5.947782 6.145756 4.646071 3.088547 1.792564 0.000000 3.929765 5.993513 6.032729 5.680050 6.163922 7.499809 5.278409 5.937743 6.891423 2.195918 3.508675 1.105401 2.820894 6.533627 4.753580 5.272660 6.935114 8.160691 7.708637 7.958122 5.347565 6.979678 6.013667 7.867542 7.210633 6.434243 2.507155 4.372251 3.829395 0.000000 3.422410 5.017826 5.483310 5.102769 6.059563 6.778425 4.535742 4.948894 6.850800 2.196268 2.837705 1.107470 2.802713 6.092076 4.415066 5.407793 6.885336 7.548707 6.750282 7.271834 4.135291 5.895174 5.083312 7.672647 7.424273 6.346501 3.097623 3.842084 2.636580 1.787895 0.000000 2.595661 4.702128 4.382452 3.897804 4.678229 5.844069 3.823433 4.197714 5.633384 2.197268 2.783525 1.103813 3.519591 4.765922 2.992118 3.884056 5.395211 6.453263 6.043728 6.415214 3.719203 5.254437 4.327622 6.538055 6.092077 5.337319 2.529757 3.818937 3.094197 1.791245 1.790817 0.000000 4.624589 6.194497 7.040886 7.213496 7.116617 8.360906 5.877597 7.491341 7.326976 2.193824 3.481277 2.789152 1.104850 8.188183 6.482255 6.367757 8.094941 9.212310 8.574538 8.503944 6.708137 8.382956 7.856385 8.242822 7.627876 6.536187 2.527655 3.762397 3.846157 2.601427 3.121398 3.812702 0.000000 4.105628 5.166140 6.439930 6.975644 6.545915 7.574032 5.109853 7.302533 6.455222 2.210988 2.770282 3.527047 1.106144 7.986608 6.457705 6.010005 7.616575 8.514987 7.795825 7.512385 6.492542 8.039040 7.898397 7.245637 6.837639 5.506653 2.521490 2.532553 3.214362 3.826970 3.833978 4.380103 1.787527 0.000000 4.177757 5.218785 6.543867 6.752918 6.986814 7.682542 5.187817 6.731294 7.235978 2.201885 2.783430 2.833592 1.107019 7.823039 6.229415 6.446775 8.014461 8.637617 7.692464 7.818629 5.790265 7.495329 7.176535 8.000830 7.776071 6.393808 3.102102 3.088445 2.658586 3.210681 2.628404 3.837590 1.785081 1.790293 0.000000 1.0983148 0.4359533 0.3911374 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 7067 LenP2D= 23370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.64D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.628848156114 -581.778803511209 -0.149955355095 -581.920001211325 -0.141197700116 -580.762918544585 1.157082666740 -581.908326613083 -1.145408068498 -582.046188809297 -0.137862196214 -582.047028288138 -0.000839478841 -582.047296329602 -0.000268041464 -582.047312727165 -0.000016397563 -582.047590739852 -0.000278012687 -582.047590570410 0.000000169442 -582.047590973265 -0.000000402855 -582.047591151648 -0.000000178383 -582.047591177987 -0.000000026339 -582.047591178793 -0.000000000806 -582.047591178858 -0.000000000065 -582.047591178858 0.000000000000 -582.047591179 17 5.797086058330e+02 -3.132968077702e+03 1.082533461105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87194341e-01 8.93519054e-02 -7.83298610e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003190600 0.004103725 -0.019481785 0.008540239 -0.007831373 0.039908436 -0.008634888 0.001489264 -0.005445194 0.004486127 0.001297852 -0.001875080 0.003508628 -0.001347617 -0.002694028 0.001787180 -0.000918225 0.004762621 -0.031863740 0.007961860 -0.030811275 -0.001300570 0.002790811 0.000527303 -0.001310610 -0.002588370 -0.000420752 -0.003259742 0.006129013 -0.003531875 0.028025239 -0.006676128 0.006294635 -0.002633965 0.001942379 -0.003934763 -0.000173726 -0.004734237 0.002559718 -0.006758522 -0.002792192 -0.003179138 0.004895649 -0.003734611 -0.004004667 0.005624124 0.003915387 -0.002101986 -0.005908759 0.005164794 -0.002281297 -0.004099394 0.001174451 -0.005801232 0.001100544 0.003971887 0.003318574 0.000512597 -0.004679895 0.001787582 0.005644469 -0.000260676 0.005241707 -0.004497983 0.001199040 0.005570593 0.001067909 0.006324994 -0.002726439 -0.004934830 -0.002097165 0.004572688 0.000407906 -0.005069314 -0.004783013 0.004920352 -0.002827910 0.005376556 -0.002163918 -0.006564908 -0.003823196 0.000055704 -0.005082929 0.006000462 0.001397761 0.003260041 0.006673013 0.005475130 0.000584191 -0.003833254 0.001338102 0.005357472 0.005323199 -0.005599899 0.001756634 -0.002481671 0.004464362 0.000654131 -0.003837331 0.001493953 -0.006716096 0.003980678 0.001585173 0.004843719 0.005150210 0.039908436 0.007857585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.055671726250 -582.055681512201 -0.000009785951 -582.055681057340 0.000000454861 -582.055681564856 -0.000000507517 -582.055681576576 -0.000000011720 -582.055681576912 -0.000000000336 -582.055681576953 -0.000000000041 -582.055681576964 -0.000000000011 -582.055681577 8 5.789853439848e+02 -3.115034312266e+03 1.074102716396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796409 -18.751762 -10.015494 -9.947618 -9.922036 -9.910039 -9.894731 -9.893935 -9.889161 -9.881721 -9.880678 -9.880520 -9.877076 -0.998010 -0.920038 -0.752770 -0.731207 -0.676946 -0.643845 -0.635032 -0.616736 -0.587805 -0.546207 -0.535388 -0.507721 -0.482384 -0.435591 -0.425205 -0.413864 -0.403188 -0.395376 -0.391406 -0.376571 -0.370573 -0.351680 -0.350677 -0.344094 -0.338340 -0.331606 -0.328216 -0.322551 -0.313835 -0.306851 -0.300276 -0.294905 -0.291217 -0.289525 -0.285198 -0.271099 -0.270685 -0.248497 -0.215395 -0.039060 0.049592 0.074953 0.093787 0.096362 0.100969 0.113980 0.117052 0.123279 0.126342 0.131406 0.137912 0.142047 0.145107 0.146552 0.151118 0.155750 0.167182 0.168393 0.173860 0.176161 0.180208 0.183152 0.191222 0.197801 0.199731 0.203737 0.209590 0.210880 0.217729 0.228245 0.228402 0.246228 0.256011 0.262184 0.268698 0.271355 0.276881 0.282836 0.293163 0.300076 0.305155 0.312218 0.324875 0.341468 0.353048 0.372817 0.378430 0.379312 0.383808 0.386990 0.395673 0.400140 0.424684 0.429326 0.443085 0.459666 0.465307 0.486169 0.489835 0.511777 0.516793 0.525810 0.554774 0.576075 0.588047 0.616098 0.636407 0.683571 0.740464 0.787931 0.812646 0.848984 0.866082 0.885926 0.896787 0.932915 0.940171 0.942841 0.956898 0.987855 1.000837 1.013995 1.044566 1.045791 1.054880 1.065781 1.080912 1.086118 1.094815 1.107431 1.119260 1.130277 1.132252 1.136774 1.151084 1.179467 1.208430 1.228259 1.233001 1.245261 1.248839 1.330903 1.353503 1.359303 1.392868 1.424309 1.720285 1.789315 22.423879 22.483339 22.560645 22.593588 22.606939 22.623162 22.630044 22.660874 22.665353 22.678030 22.701280 41.533394 41.575709 29.115368 29.116681 15.956059 15.958647 15.958682 15.959234 15.957995 15.958024 15.957195 15.957162 15.957156 15.957202 15.956102 2.479899 2.812083 1.382658 1.411229 1.343593 1.497779 1.504190 1.342737 1.364774 1.517399 1.392606 1.313917 1.688047 1.109679 1.128317 1.018467 1.908437 1.089594 1.027032 1.085946 1.414276 1.126852 1.185392 1.126412 1.093349 1.290581 1.346325 1.126555 1.398315 1.189773 1.252355 1.376989 1.191317 1.262508 1.388900 1.422349 1.479875 2.244079 2.392579 2.294704 1.875737 1.204395 1.134611 1.109700 1.013583 1.004298 1.177051 1.127903 1.211475 1.118611 1.334041 1.105791 1.396210 1.204618 0.946069 0.907963 1.132752 1.108044 1.417930 1.234639 1.151222 1.094221 1.066115 1.416432 1.175500 1.148559 1.058461 1.295180 1.333313 1.460699 1.288509 1.328365 1.502682 1.900406 1.478608 1.427758 1.444001 1.502207 1.259368 1.696002 1.435261 1.264651 1.678840 1.366269 1.598969 1.740179 1.981748 2.143563 1.729371 1.926783 1.892162 1.724856 2.670053 2.282221 2.333644 1.728839 2.091879 2.267696 2.510724 2.362526 1.982325 2.435046 2.139034 1.877649 1.820122 2.172867 1.786428 2.333510 2.459004 2.527746 2.563342 3.017525 2.846602 2.852529 2.893041 3.070120 3.100948 3.079874 3.110516 2.723624 3.040942 2.944015 2.616676 2.808298 2.644937 2.679247 2.938266 2.720256 2.571261 2.600891 2.698523 2.636742 2.635401 2.757277 2.645107 2.632310 2.671776 2.589215 2.783289 2.665366 2.736821 2.768256 2.759242 2.921916 3.344508 2.860747 5.122538 5.406987 57.405011 57.410053 57.405915 57.399618 57.410365 57.395459 57.395899 57.377197 57.380753 57.393203 57.383777 105.848439 105.839168 5.789853439848D+02 PT1536.300S 2017-06-21T04:30:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246640 -0.206996 0.256724 -0.402214 -0.408644 -0.786306 0.161236 -0.730424 -0.731383 -0.091442 -0.253151 -0.698103 -0.704175 0.206409 0.218797 0.224364 0.205967 0.208462 0.235575 0.239587 0.228377 0.225441 0.216558 0.227685 0.216225 0.227608 0.216715 0.222548 0.212581 0.215177 0.204085 0.237064 0.223973 0.216967 0.211354 0.00000 -9.91004 -9.89473 -9.89394 -9.88916 -9.88172 -9.88068 -9.88052 -9.87708 -0.99801 -0.92004 -0.75277 -0.73121 -0.67695 -0.64384 -0.63503 -0.61674 -0.58780 -0.54621 -0.53539 -0.50772 -0.48238 -0.43559 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13239 0.85927 0.94707 0.91009 0.97512 1.25316 1.18946 0.16071 0.46235 0.39642 1.13253 0.85915 0.97536 0.85704 1.31334 1.01195 1.05314 0.43737 0.37524 0.21610 1.17438 0.81389 0.72559 0.53756 0.84123 0.86898 0.86198 0.02371 -0.03206 -0.04184 1.17432 0.81419 0.72404 0.63980 0.92934 0.83803 0.87870 0.17757 0.05036 0.14758 1.17432 0.81419 0.72396 0.63894 0.93131 0.84993 0.86554 0.18281 0.04255 0.15225 1.17423 0.81427 0.72197 0.72465 0.86970 0.93328 0.90971 0.17188 0.25378 0.18366 1.17469 0.81378 0.80390 0.29861 0.85168 0.71226 0.85498 0.05946 0.19412 0.05197 1.17424 0.81434 0.72218 0.70355 0.92159 0.88587 0.90051 0.23924 0.17349 0.18791 1.17424 0.81434 0.72225 0.70308 0.92237 0.86936 0.91602 0.24090 0.14537 0.21565 1.17433 0.81417 0.72616 0.54247 0.85181 0.88607 0.87617 0.02654 0.08514 0.09655 1.17446 0.81411 0.74901 0.61829 0.72255 0.96598 0.88389 0.01073 0.20543 0.10164 1.17426 0.81434 0.72533 0.69027 0.92756 0.86664 0.90906 0.23529 0.14188 0.20583 1.17426 0.81433 0.72427 0.69640 0.87665 0.91636 0.90901 0.16240 0.21849 0.20712 0.51349 0.28799 0.51295 0.27301 0.51285 0.26860 0.51355 0.28941 0.51078 0.28600 0.51082 0.25701 0.51073 0.25600 0.51139 0.25993 0.51187 0.26638 0.51064 0.27460 0.51202 0.26513 0.51068 0.27469 0.51144 0.26101 0.51465 0.27255 0.51344 0.26254 0.51184 0.27407 0.51118 0.27613 0.50973 0.28965 0.50967 0.25295 0.51045 0.26787 0.51087 0.27341 0.50953 0.28176 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.286038 -0.231211 0.226574 -0.373934 -0.375812 -0.757124 0.184554 -0.722906 -0.723588 -0.079421 -0.246095 -0.690442 -0.699291 0.198524 0.214036 0.218546 0.197036 0.203219 0.232165 0.233275 0.228679 0.221755 0.214755 0.222854 0.214634 0.227550 0.212795 0.224019 0.214087 0.212693 0.200626 0.237380 0.221682 0.215717 0.208710 0.00000 3.56050705e-01 8.26781376e-02 -7.87076532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9050 0.2101 -2.0005 2.2058 -75.0631 -81.1267 -88.6493 -1.3189 3.1746 1.3562 6.5499 0.4863 -7.0363 -1.3189 3.1746 1.3562 3.7225 -7.4017 -8.8712 -1.1302 -3.3279 0.4730 4.9733 0.9849 3.5377 -0.0455 -2900.9229 -980.3885 -568.2316 5.7430 -12.5444 2.6853 -8.1021 5.6783 6.5578 -651.5613 -566.3128 -246.1115 1.8551 5.2604 2.2642 0 -582.0556816 3.496E-9 2.089E-5 4.8697158,0.3615681,-5.2312838,-0.9806028,2.360212,1.0082926 C01[X(C11H22O2)] 0.3560507 0.0826781 -0.7870765 @ 0.000022378 0.000018370 0.000045082 -0.000015022 -0.000015065 0.000098286 -0.000051937 0.000000711 -0.000065208 0.000023907 0.000004894 -0.000004555 0.000025220 0.000006078 0.000028355 0.000005995 -0.000009825 0.000028798 0.000044674 -0.000004787 -0.000090660 -0.000004928 0.000018370 -0.000015258 0.000003733 -0.000023013 -0.000013625 0.000033499 0.000012786 -0.000012380 -0.000053598 -0.000021082 -0.000047881 -0.000000541 0.000010295 -0.000007919 -0.000021827 -0.000003935 -0.000001340 -0.000007432 -0.000001338 -0.000007800 -0.000010309 0.000000973 0.000007510 0.000002448 -0.000007420 0.000001928 0.000001906 -0.000005628 -0.000003641 -0.000003356 -0.000004275 -0.000004110 -0.000003787 -0.000010403 -0.000012518 -0.000002300 0.000004664 -0.000009200 -0.000003420 -0.000003699 -0.000002402 -0.000000281 -0.000005905 -0.000013648 -0.000002728 -0.000012991 -0.000005492 0.000010946 0.000003786 0.000004512 0.000001929 0.000003486 0.000006926 0.000004594 0.000002522 0.000003867 -0.000001388 -0.000001478 0.000013997 -0.000001922 0.000015469 0.000024182 0.000003079 0.000008260 0.000008301 0.000000436 -0.000000990 0.000011695 -0.000005272 -0.000001730 0.000001659 0.000001453 -0.000005514 0.000008968 0.000007384 0.000009899 0.000008914 -0.000001059 0.000010660 0.000005499 -0.000002475 0.000007858 0.000009156 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,4,5,11,10,7,3,2,1/E:(1,2)(3,4)(6,7)/CRV:10.3,12.1/rA:35OO1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000094707 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:8,9,12,13,6,4,5,11,10,7,3,2,1/E:(1,2)(3,4)(6,7)/CRV:10.3,12.1/rA:35OO1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19931.inp" -scrdir="/scratch/" chk=000094707-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 000094707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000106 0.000022 0.025395 0.008090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343897e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.8905569794 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,4,5,11,10,7,3,2,1/E:(1,2)(3,4)(6,7)/CRV:10.3,12.1/rA:35OO1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322344 0.000000 2.426986 2.498808 0.000000 2.911455 3.537627 1.568584 0.000000 2.893300 3.558481 1.568269 2.532958 0.000000 3.762811 2.829039 1.546417 2.567855 2.568039 0.000000 1.400523 1.253143 1.538626 2.527243 2.531428 2.511626 0.000000 3.517591 3.680391 2.634309 1.543500 3.959071 3.162163 3.052298 0.000000 3.507242 3.729975 2.632422 3.959046 1.543342 3.147680 3.070331 5.247717 0.000000 2.443160 4.245381 4.853798 5.057735 5.027710 6.199244 3.746603 5.433738 5.403694 0.000000 1.492148 2.742013 3.814128 4.294711 4.282305 4.970305 2.458775 4.582676 4.582969 1.534863 0.000000 2.957746 4.929578 5.104956 4.820265 5.413657 6.522375 4.257985 5.007099 6.161102 1.545448 2.547289 0.000000 3.810164 5.164366 6.231814 6.523721 6.436054 7.467746 4.960852 6.753838 6.606338 1.547927 2.512432 2.555681 0.000000 3.916602 4.447938 2.171394 1.108804 2.742652 2.765596 3.471564 2.180465 4.211421 6.046859 5.348755 5.759095 7.545420 0.000000 2.604216 3.947709 2.181853 1.106558 2.669570 3.506622 2.787300 2.174158 4.124687 4.396680 3.946970 4.000317 5.914809 1.780900 0.000000 2.571724 3.951598 2.181465 2.680528 1.106035 3.507301 2.779286 4.125365 2.174006 4.350070 3.917867 4.638867 5.809111 3.010618 2.342034 0.000000 3.896830 4.468409 2.170922 2.731264 1.108849 2.775812 3.474399 4.209070 2.180476 6.012824 5.333724 6.241028 7.463433 2.472078 2.976473 1.781370 0.000000 4.591772 3.925769 2.182277 2.810853 2.794477 1.105925 3.475901 3.528224 3.480068 7.029447 5.909245 7.241201 8.374293 2.550166 3.779540 3.774835 2.543586 0.000000 4.082802 2.782649 2.202953 2.825075 3.537511 1.102455 2.775306 2.833177 4.161552 6.444846 5.131954 6.674505 7.635962 3.132283 3.848956 4.357668 3.783111 1.794432 0.000000 4.062990 2.773013 2.203687 3.537871 2.843244 1.102513 2.762039 4.162194 2.835919 6.416108 5.107738 6.977281 7.567609 3.785013 4.358695 3.857766 3.174562 1.794795 1.770049 0.000000 3.055380 3.176170 2.912765 2.202790 4.297131 3.568218 2.732045 1.105887 5.429683 4.732210 3.830817 4.346434 5.926148 3.110498 2.548505 4.363294 4.790572 4.198223 3.148768 4.401207 0.000000 4.254575 3.821768 2.935787 2.210210 4.368262 2.882558 3.462743 1.104408 5.529348 6.311976 5.288648 6.009934 7.572928 2.547242 3.109146 4.774617 4.513730 3.166118 2.259839 3.876958 1.785905 0.000000 4.274177 4.733322 3.577206 2.187937 4.718787 4.155144 4.047571 1.105448 6.119128 5.908027 5.282631 5.201407 7.228719 2.521597 2.494775 4.734011 4.835647 4.345655 3.841783 5.198147 1.783407 1.782457 0.000000 4.259123 3.895525 2.937990 4.363414 2.209714 2.869774 3.495935 5.532558 1.104351 6.299427 5.307805 7.071702 7.451306 4.499794 4.769117 3.108341 2.542247 3.102268 3.882262 2.277880 5.780189 5.597146 6.464680 0.000000 4.249672 4.777506 3.575906 4.719535 2.188150 4.148164 4.058242 6.118951 1.105452 5.852092 5.266176 6.616573 7.026105 4.845966 4.727421 2.491349 2.526767 4.306771 5.200286 3.856734 6.348346 6.467205 6.902210 1.782384 0.000000 3.050486 3.219535 2.905119 4.300647 2.202280 3.537472 2.746131 5.425913 1.105925 4.712128 3.837865 5.683039 5.766468 4.795838 4.378673 2.552207 3.110288 4.141832 4.391251 3.113495 5.381090 5.762298 6.351421 1.786142 1.783580 0.000000 2.615106 4.605135 4.850413 5.160094 4.670670 6.256716 3.944685 5.826903 4.927489 1.108808 2.146189 2.169565 2.172242 6.039569 4.425653 3.877576 5.625756 6.999545 6.682678 6.417070 5.293610 6.719634 6.314668 5.915069 5.189640 4.275010 0.000000 2.119223 2.683406 4.132621 4.944007 4.457773 5.105669 2.712588 5.330639 4.377765 2.203230 1.106118 3.521972 2.737426 5.951245 4.722152 4.233106 5.560577 6.092567 5.330960 5.001489 4.620638 5.902605 6.144658 5.020804 5.040814 3.447044 2.529267 0.000000 2.123074 2.695192 4.141408 4.461082 4.940381 5.126712 2.722779 4.365984 5.349706 2.201862 1.107181 2.795877 2.838644 5.564755 4.244505 4.693592 5.943603 6.115769 5.047913 5.331111 3.430077 4.994915 5.037851 5.947782 6.145756 4.646071 3.088547 1.792564 0.000000 3.929765 5.993513 6.032729 5.680051 6.163922 7.499809 5.278409 5.937743 6.891423 2.195918 3.508675 1.105400 2.820893 6.533626 4.753580 5.272660 6.935114 8.160692 7.708637 7.958122 5.347565 6.979679 6.013667 7.867542 7.210633 6.434243 2.507155 4.372251 3.829395 0.000000 3.422410 5.017826 5.483310 5.102769 6.059562 6.778424 4.535742 4.948895 6.850800 2.196268 2.837705 1.107469 2.802713 6.092075 4.415066 5.407792 6.885336 7.548707 6.750282 7.271834 4.135291 5.895174 5.083311 7.672647 7.424272 6.346501 3.097622 3.842084 2.636580 1.787894 0.000000 2.595660 4.702128 4.382451 3.897805 4.678228 5.844068 3.823433 4.197714 5.633383 2.197268 2.783525 1.103813 3.519591 4.765921 2.992118 3.884055 5.395210 6.453263 6.043728 6.415214 3.719203 5.254437 4.327622 6.538055 6.092076 5.337318 2.529756 3.818937 3.094197 1.791245 1.790817 0.000000 4.624590 6.194498 7.040886 7.213497 7.116617 8.360906 5.877598 7.491341 7.326976 2.193825 3.481278 2.789151 1.104850 8.188183 6.482255 6.367756 8.094941 9.212310 8.574538 8.503944 6.708138 8.382957 7.856385 8.242823 7.627876 6.536187 2.527656 3.762398 3.846158 2.601427 3.121398 3.812703 0.000000 4.105628 5.166139 6.439930 6.975644 6.545914 7.574032 5.109853 7.302533 6.455221 2.210988 2.770282 3.527046 1.106144 7.986607 6.457705 6.010004 7.616574 8.514987 7.795824 7.512384 6.492541 8.039040 7.898396 7.245637 6.837638 5.506653 2.521490 2.532553 3.214362 3.826970 3.833978 4.380102 1.787527 0.000000 4.177758 5.218784 6.543867 6.752919 6.986813 7.682542 5.187817 6.731294 7.235978 2.201885 2.783430 2.833593 1.107019 7.823039 6.229415 6.446775 8.014461 8.637617 7.692464 7.818629 5.790265 7.495329 7.176535 8.000830 7.776071 6.393808 3.102102 3.088445 2.658586 3.210680 2.628404 3.837591 1.785081 1.790293 0.000000 C11H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:8,9,12,13,6,4,5,11,10,7,3,2,1/E:(1,2)(3,4)(6,7)/CRV:10.3,12.1/rA:35OO1CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;;s1s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0983147 0.4359533 0.3911374 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= 7503 NPrTT= 36924 LenC2= 7067 LenP2D= 23370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.64D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.655987147059 -581.795648770194 -0.139661623135 -581.895714077236 -0.100065307042 -581.035859629458 0.859854447777 -581.968368492518 -0.932508863060 -582.048064081857 -0.079695589339 -582.054874148089 -0.006810066232 -582.055343658127 -0.000469510038 -582.055376638870 -0.000032980743 -582.055691145224 -0.000314506354 -582.055690674290 0.000000470934 -582.055691485610 -0.000000811320 -582.055691649813 -0.000000164204 -582.055691681631 -0.000000031818 -582.055691683292 -0.000000001661 -582.055691683380 -0.000000000088 -582.055691683392 -0.000000000012 -582.055691683 17 5.789852957750e+02 -3.115034228390e+03 1.074102683952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597633. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.26D+02 3.95D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 4.20D+01 1.72D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 5.97D-02 4.01D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.38D-05 3.30D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 7.82D-10 2.61D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 3.81D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.461 -0.880 119.702 -0.760 -1.308 113.940 200.566 -0.847 176.286 -5.226 -4.872 210.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.800S 2017-06-21T04:38:18.000+02:00 -18.79641 -18.75176 -10.01549 -9.94762 -9.92204 -9.91004 -9.89473 -9.89394 -9.88916 -9.88172 -9.88068 -9.88052 -9.87708 -0.99801 -0.92004 -0.75277 -0.73121 -0.67695 -0.64384 -0.63503 -0.61674 -0.58780 -0.54621 -0.53539 -0.50772 -0.48238 -0.43559 -0.42520 -0.41386 -0.40319 -0.39538 -0.39141 -0.37657 -0.37057 -0.35168 -0.35068 -0.34409 -0.33834 -0.33161 -0.32822 -0.32255 -0.31384 -0.30685 -0.30028 -0.29491 -0.29122 -0.28952 -0.28520 -0.27110 -0.27068 -0.24850 -0.21540 -0.03906 0.04959 0.07495 0.09379 0.09636 0.10097 0.11398 0.11705 0.12328 0.12634 0.13141 0.13791 0.14205 0.14510 0.14655 0.15112 0.15575 0.16718 0.16839 0.17386 0.17616 0.18021 0.18315 0.19122 0.19780 0.19973 0.20374 0.20959 0.21088 0.21773 0.22825 0.22840 0.24623 0.25601 0.26218 0.26870 0.27136 0.27688 0.28284 0.29316 0.30007 0.30515 0.31222 0.32487 0.34147 0.35305 0.37282 0.37843 0.37931 0.38381 0.38699 0.39567 0.40014 0.42468 0.42932 0.44308 0.45967 0.46530 0.48617 0.48983 0.51178 0.51679 0.52581 0.55477 0.57608 0.58804 0.61610 0.63641 0.68357 0.74046 0.78793 0.81265 0.84898 0.86608 0.88593 0.89678 0.93292 0.94017 0.94284 0.95690 0.98786 1.00083 1.01400 1.04457 1.04579 1.05488 1.06578 1.08091 1.08612 1.09481 1.10743 1.11926 1.13028 1.13225 1.13677 1.15108 1.17947 1.20843 1.22826 1.23300 1.24526 1.24884 1.33090 1.35350 1.35930 1.39287 1.42431 1.72028 1.78932 22.42388 22.48334 22.56064 22.59359 22.60694 22.62316 22.63004 22.66087 22.66535 22.67803 22.70128 41.53339 41.57571 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.286041 -0.231210 0.226634 -0.373938 -0.375875 -0.757141 0.184555 -0.722910 -0.723611 -0.079426 -0.246099 -0.690425 -0.699306 0.198522 0.214031 0.218560 0.197043 0.203218 0.232170 0.233273 0.228682 0.221757 0.214756 0.222859 0.214641 0.227565 0.212797 0.224021 0.214088 0.212689 0.200622 0.237377 0.221687 0.215719 0.208715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.286041 -0.231210 0.226634 0.038614 0.039728 -0.088479 0.184555 -0.057716 -0.058545 0.133371 0.192010 -0.039737 -0.053185 0.00000 3.54578627e-01 7.54705226e-02 -7.88465258e-01 1.42460716e+02 -8.80452986e-01 1.19701988e+02 -7.59575674e-01 -1.30844419e+00 1.13939721e+02 -0.0009 -0.0009 -0.0007 3.5885 5.4895 15.3960 27.5771 37.0840 56.5326 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6413 36.9567 56.1308 72.8099 78.9396 90.2551 135.2916 162.7443 196.6872 199.4915 208.0757 216.4004 229.3021 246.3075 250.1778 278.7273 314.1322 317.7069 362.3784 379.8951 408.2367 419.8883 465.5809 519.4383 542.9998 707.4167 748.6878 772.8006 781.2009 832.0331 863.3419 880.2854 892.8861 917.0419 926.3773 962.4290 968.5729 985.3886 1007.1187 1014.0833 1043.3179 1076.0925 1083.5070 1097.4948 1136.2366 1149.2294 1158.9263 1190.3391 1203.1631 1216.7625 1227.7943 1259.5997 1293.6520 1311.8435 1330.5668 1339.3417 1343.0112 1363.8683 1376.4331 1388.5039 1392.5676 1395.7920 1396.7002 1450.9991 1462.0567 1463.5525 1466.8994 1469.0124 1475.0623 1476.1872 1479.2817 1481.2809 1482.2604 1482.8675 1490.0431 1495.6770 1622.2471 2971.5689 2974.9394 2976.5074 2980.5600 2980.7926 2981.6826 2987.2038 2993.4005 2994.3028 3036.7757 3042.1456 3057.0128 3063.0568 3071.2006 3071.8145 3072.1809 3077.6203 3080.5221 3082.8994 3088.2124 3090.4450 3103.1646 3.0995 2.6401 5.7129 2.2205 2.9626 2.3201 1.9165 2.2488 1.1469 1.0542 1.6581 1.7841 1.8091 2.3096 1.4036 1.4803 3.1736 2.3973 2.2902 3.4383 2.5409 2.0511 2.7172 4.4017 3.1680 4.1355 3.1965 1.2569 1.5296 2.2173 2.7565 2.2310 1.5212 1.4256 1.6706 1.5927 1.8143 1.9226 1.8593 1.4423 1.5961 1.5700 2.9289 4.5021 2.0151 1.7359 2.2466 1.7513 3.6461 2.0845 1.2778 1.1527 1.3309 1.4408 1.5103 1.4069 1.3828 1.5455 1.2146 1.2340 1.2090 1.2081 1.2090 1.0746 1.0693 1.0652 1.0551 1.0455 1.0528 1.0629 1.0451 1.0563 1.0497 1.0539 1.0588 1.0527 10.5654 1.0358 1.0373 1.0586 1.0386 1.0410 1.0553 1.0766 1.0394 1.0627 1.0997 1.0992 1.1062 1.0994 1.0994 1.0991 1.1001 1.0990 1.1004 1.1000 1.0994 1.0977 1.0985 0.0013 0.0021 0.0106 0.0069 0.0109 0.0111 0.0207 0.0351 0.0261 0.0247 0.0423 0.0492 0.0560 0.0826 0.0518 0.0678 0.1845 0.1426 0.1772 0.2924 0.2495 0.2131 0.3470 0.6997 0.5503 1.2193 1.0557 0.4423 0.5500 0.9044 1.2105 1.0186 0.7146 0.7064 0.8447 0.8692 1.0028 1.0999 1.1111 0.8739 1.0237 1.0712 2.0259 3.1950 1.5328 1.3508 1.7778 1.4621 3.1098 1.8183 1.1349 1.0775 1.3123 1.4609 1.5754 1.4869 1.4695 1.6938 1.3558 1.4017 1.3813 1.3867 1.3896 1.3330 1.3467 1.3443 1.3377 1.3293 1.3496 1.3647 1.3474 1.3656 1.3589 1.3654 1.3851 1.3875 16.3822 5.3889 5.4091 5.5258 5.4363 5.4496 5.5277 5.6604 5.4873 5.6136 5.9750 5.9935 6.0908 6.0775 6.1095 6.1103 6.1177 6.1333 6.1527 6.1599 6.1775 6.1772 6.2323 0.0860 0.1334 0.4970 0.2886 0.1870 0.7615 0.6828 0.1566 0.3549 0.0115 0.6720 2.6879 1.6802 2.9445 0.7172 1.4362 8.4062 1.5186 0.3637 0.1186 2.5423 1.7693 0.0810 1.0872 0.7481 3.9872 6.3850 0.5470 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