Gaussian 09 GINC-KIMIK2079 CBGUSER 000287826 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17969.inp" -scrdir="/scratch/" chk=000287826.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 000287826 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 2 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 7 3 4 19 20 5 8 7 21 22 6 9 7 10 11 23 12 24 13 25 12 26 27 14 15 16 28 17 29 18 30 18 31 32 1.2114 1.5037 1.5314 1.1082 1.1125 1.4136 1.3975 1.5176 1.1098 1.1126 1.4768 1.3996 1.4996 1.3429 1.3997 1.0882 1.3989 1.0891 1.4706 1.0998 1.3972 1.0889 1.0886 1.4025 1.408 1.3984 1.095 1.3952 1.0883 1.397 1.0891 1.4002 1.0884 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 19 2 2 5 2 2 2 7 7 21 3 3 6 5 5 7 1 1 4 3 3 11 5 5 12 6 6 13 8 8 12 9 9 11 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 19 20 19 20 20 5 8 8 7 21 22 21 22 22 6 9 9 7 10 10 4 6 6 11 23 23 12 24 24 13 25 25 12 26 26 11 27 27 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 111.4617 111.4017 108.6794 109.5337 109.9739 105.6199 118.2328 122.0241 119.7386 114.4113 110.5423 110.0787 108.7845 107.7355 104.8122 117.6745 119.9822 122.3421 112.5807 122.065 125.2721 120.5737 123.2674 116.11 119.9578 120.2615 119.7806 119.8537 120.0729 120.0712 127.4784 119.0677 113.4211 120.296 119.7305 119.973 120.1661 119.7905 120.0432 121.9692 118.4521 119.5521 120.04 119.8785 120.0741 120.1013 120.0178 119.879 120.2685 119.6062 120.1245 120.1514 119.9305 119.918 119.8838 120.1275 119.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 4 4 19 19 20 20 3 3 3 19 19 19 20 20 20 2 2 8 8 2 2 5 5 2 2 21 21 22 22 3 3 9 9 3 3 6 6 5 5 10 10 5 5 7 7 3 3 23 23 5 5 24 24 6 6 25 25 8 8 26 26 10 10 15 15 10 10 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 7 7 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 8 5 8 5 8 7 21 22 7 21 22 7 21 22 6 9 6 9 11 23 11 23 1 6 1 6 1 6 7 10 7 10 12 24 12 24 1 4 1 4 13 25 13 25 12 26 12 26 11 27 11 27 14 15 14 15 9 27 9 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 42.5262 -138.2428 165.2073 -15.5616 -78.8303 100.4007 -40.8093 -164.0192 80.6622 -164.5554 72.2347 -43.0839 79.791 -43.4189 -158.7375 -0.283 -179.8957 -179.5321 0.8551 -179.5801 0.5498 -0.3604 179.7695 177.3095 -0.2289 -58.538 123.9235 54.559 -122.9795 -42.7344 134.131 136.8685 -46.266 -0.7583 178.6994 179.6477 -0.8947 -135.4426 42.0227 47.8112 -134.7236 -176.6583 1.1094 -0.2038 177.5639 -0.2294 -179.9855 179.6414 -0.1148 0.1686 -179.9888 -179.289 0.5536 -51.1884 130.6956 130.9378 -47.1782 0.3284 -179.5138 -179.916 0.2418 -178.3344 2.6537 -0.2386 -179.2505 178.771 -1.7274 0.6083 -179.8901 -0.1254 -179.8071 178.8845 -0.7971 -0.6145 179.4953 179.8832 -0.007 0.1227 -179.8308 179.8027 -0.1508 0.2483 -179.7982 -179.8614 0.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8412 LenP2D= 27945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.64D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00856 0.01035 0.01340 0.01442 0.01750 0.01807 0.01862 0.01960 0.02067 0.02076 0.02098 0.02102 0.02104 0.02106 0.02110 0.02111 0.02114 0.02117 0.02118 0.02154 0.02195 0.02703 0.02961 0.03224 0.03759 0.04514 0.05440 0.06079 0.08798 0.08985 0.09447 0.11844 0.15828 0.15969 0.15987 0.15997 0.15999 0.16000 0.16000 0.16002 0.16022 0.16028 0.19347 0.21944 0.21992 0.21999 0.22011 0.22670 0.23172 0.23547 0.24389 0.24594 0.24857 0.25182 0.27699 0.29189 0.29847 0.31237 0.32225 0.32368 0.32633 0.32783 0.33684 0.34089 0.34593 0.34822 0.34881 0.34928 0.34954 0.34980 0.35000 0.35009 0.35017 0.35272 0.39628 0.41300 0.41600 0.41679 0.44116 0.44964 0.45273 0.45730 0.45814 0.45872 0.46134 0.47185 0.54288 0.79778 1.06202 RFO step: Lambda=-1.15544462D-06. 1 2 3 0.00177115 0.00000177 0.00000000 0.00000396 0.00000374 0.00000374 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.39902 2.86691 2.91489 2.08745 2.09649 2.69867 2.66932 2.89973 2.08632 2.09759 2.83285 2.68784 2.82954 2.63430 2.67056 2.07251 2.66538 2.07110 2.77441 2.08197 2.67262 2.07024 2.07021 2.70251 2.71160 2.66422 2.06342 2.65734 2.07440 2.67335 2.07075 2.67575 2.07021 2.07096 1.90834 1.93567 1.92229 1.92712 1.90498 1.86494 2.05568 2.13470 2.09278 1.97657 1.96343 1.91131 1.87061 1.87157 1.86479 2.09388 2.07065 2.11865 2.01647 2.05378 2.21162 2.07207 2.17280 2.03821 2.11035 2.07921 2.09363 2.11297 2.08642 2.08318 2.39576 1.95607 1.92966 2.08546 2.09824 2.09934 2.09372 2.09183 2.09745 2.21925 2.01081 2.05301 2.10163 2.07053 2.11101 2.12375 2.07600 2.08340 2.11253 2.08020 2.09044 2.09076 2.09410 2.09832 2.08456 2.10050 2.09809 0.72206 -2.41360 2.85124 -0.28443 -1.37114 1.77638 -0.95190 -3.07639 1.13593 -3.08621 1.07249 -0.99837 1.15190 -0.97259 -3.04346 0.03263 -3.11097 -3.11474 0.02484 3.13350 -0.00934 -0.00205 3.13830 -2.70874 0.44812 -0.53303 2.62383 1.46401 -1.66232 -0.57645 2.51389 2.56721 -0.62564 -0.02995 3.07364 3.10960 -0.06999 -2.81870 0.30665 0.37952 -2.77831 3.13303 -0.07965 -0.06626 3.00425 -0.01632 -3.13965 3.12653 0.00320 0.01196 3.13313 -3.09170 0.02947 -0.20173 2.95704 3.01022 -0.11420 0.01139 -3.10972 3.13471 0.01361 -3.13990 -0.00316 -0.01585 3.12089 -3.13939 -0.00667 0.01765 -3.13281 0.00545 3.13957 -3.13118 0.00294 -0.00872 3.13707 -3.14141 0.00438 0.00395 3.13770 -3.13012 0.00363 -0.00234 -3.13611 3.13504 0.00128 0.00037 -0.00003 0.00021 0.00000 -0.00004 0.00011 0.00008 -0.00005 -0.00005 -0.00014 0.00026 0.00017 -0.00007 -0.00007 0.00002 0.00002 0.00003 -0.00003 0.00014 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00004 0.00008 0.00000 0.00008 0.00000 0.00000 0.00003 0.00006 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00010 0.00006 -0.00007 -0.00001 -0.00004 0.00002 0.00009 0.00002 -0.00005 -0.00013 0.00019 -0.00007 0.00016 -0.00010 -0.00004 -0.00010 0.00014 0.00002 0.00000 -0.00001 0.00006 0.00001 -0.00007 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00006 -0.00001 0.00002 0.00007 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00006 0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00003 0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 0.00040 0.00002 0.00025 -0.00009 -0.00013 0.00004 0.00000 -0.00004 0.00003 -0.00027 -0.00020 -0.00008 -0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00007 -0.00008 0.00006 0.00006 -0.00001 -0.00001 0.00045 -0.00012 0.00080 0.00000 -0.00018 0.00024 0.00013 -0.00027 -0.00012 -0.00046 0.00065 0.00031 0.00004 -0.00018 -0.00002 0.00005 0.00004 -0.00010 0.00062 -0.00009 0.00004 0.00002 0.00004 -0.00006 -0.00002 0.00021 -0.00002 0.00018 -0.00001 -0.00006 0.00006 0.00008 0.00003 0.00004 -0.00037 -0.00015 0.00031 -0.00008 -0.00011 0.00041 0.00021 -0.00041 0.00020 -0.00090 -0.00055 -0.00024 -0.00023 0.00130 0.00081 -0.00014 -0.00045 0.00059 -0.00035 0.00038 -0.00008 -0.00014 -0.00049 0.00061 0.00006 -0.00001 -0.00005 0.00023 0.00007 -0.00032 0.00032 -0.00019 -0.00012 -0.00012 0.00004 0.00006 0.00004 0.00006 -0.00010 -0.00022 0.00009 0.00014 -0.00004 -0.00008 0.00013 -0.00008 0.00013 -0.00005 -0.00004 -0.00003 0.00007 -0.00003 0.00003 0.00000 0.00007 0.00001 -0.00008 0.00022 0.00105 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-0.00008 0.00121 0.00214 0.00197 0.00290 -0.00109 -0.00025 -0.00175 -0.00091 -0.00117 -0.00037 -0.00212 -0.00132 0.00070 -0.00040 -0.00015 -0.00125 0.00007 0.00053 -0.00075 -0.00028 0.00018 -0.00029 0.00128 0.00082 2.39949 2.86681 2.91568 2.08745 2.09630 2.69891 2.66945 2.89943 2.08618 2.09716 2.83354 2.68816 2.82961 2.63418 2.67053 2.07256 2.66541 2.07100 2.77499 2.08187 2.67266 2.07027 2.07025 2.70245 2.71159 2.66442 2.06338 2.65750 2.07439 2.67328 2.07081 2.67583 2.07024 2.07101 1.90782 1.93552 1.92271 1.92704 1.90490 1.86538 2.05588 2.13428 2.09300 1.97544 1.96303 1.91092 1.87047 1.87291 1.86571 2.09374 2.07017 2.11928 2.01620 2.05409 2.21154 2.07197 2.17235 2.03875 2.11042 2.07918 2.09358 2.11322 2.08651 2.08282 2.39624 1.95585 1.92940 2.08533 2.09828 2.09941 2.09376 2.09189 2.09736 2.21911 2.01081 2.05315 2.10158 2.07043 2.11117 2.12368 2.07613 2.08335 2.11250 2.08016 2.09051 2.09072 2.09413 2.09833 2.08464 2.10052 2.09800 0.72223 -2.41246 2.85085 -0.28383 -1.37080 1.77770 -0.95431 -3.07746 1.13422 -3.08803 1.07200 -0.99950 1.14964 -0.97352 -3.04502 0.03346 -3.10904 -3.11487 0.02581 3.13239 -0.01025 -0.00216 3.13839 -2.70552 0.45209 -0.53119 2.62642 1.46748 -1.65809 -0.57575 2.51362 2.56678 -0.62703 -0.03089 3.07197 3.10978 -0.07054 -2.82110 0.30345 0.37818 -2.78046 3.13504 -0.07752 -0.06535 3.00528 -0.01714 -3.13956 3.12551 0.00308 0.01199 3.13319 -3.09095 0.03025 -0.20218 2.95585 3.00964 -0.11551 0.01225 -3.10889 3.13466 0.01352 -3.13869 -0.00102 -0.01389 3.12379 -3.14048 -0.00692 0.01590 -3.13372 0.00428 3.13920 -3.13330 0.00162 -0.00803 3.13666 -3.14156 0.00313 0.00402 3.13824 -3.13086 0.00335 -0.00217 -3.13640 3.13632 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000058 0.007200 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730268e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 7 3 4 19 20 5 8 7 21 22 6 9 7 10 11 23 12 24 13 25 12 26 27 14 15 16 28 17 29 18 30 18 31 32 1.2695 1.5171 1.5425 1.1046 1.1094 1.4281 1.4125 1.5345 1.104 1.11 1.4991 1.4223 1.4973 1.394 1.4132 1.0967 1.4105 1.096 1.4682 1.1017 1.4143 1.0955 1.0955 1.4301 1.4349 1.4098 1.0919 1.4062 1.0977 1.4147 1.0958 1.4159 1.0955 1.0959 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 19 2 2 5 2 2 2 7 7 21 3 3 6 5 5 7 1 1 4 3 3 11 5 5 12 6 6 13 8 8 12 9 9 11 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 19 20 19 20 20 5 8 8 7 21 22 21 22 22 6 9 9 7 10 10 4 6 6 11 23 23 12 24 24 13 25 25 12 26 26 11 27 27 14 15 15 16 28 28 17 29 29 18 30 30 18 31 31 17 32 32 109.3399 110.9059 110.1389 110.4159 109.1475 106.8531 117.7819 122.3095 119.9077 113.249 112.4963 109.51 107.1778 107.2332 106.8446 119.9707 118.6398 121.3894 115.5354 117.6731 126.7165 118.7206 124.4923 116.7808 120.9143 119.1297 119.9559 121.0642 119.5428 119.3576 137.2668 112.0744 110.5616 119.4883 120.2201 120.2832 119.9611 119.8533 120.1753 127.1538 115.2106 117.6287 120.4148 118.6328 120.9519 121.6819 118.9463 119.3699 121.0389 119.1865 119.7733 119.7915 119.9831 120.2249 119.4367 120.35 120.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4 4 19 19 20 20 3 3 3 19 19 19 20 20 20 2 2 8 8 2 2 5 5 2 2 21 21 22 22 3 3 9 9 3 3 6 6 5 5 10 10 5 5 7 7 3 3 23 23 5 5 24 24 6 6 25 25 8 8 26 26 10 10 15 15 10 10 14 14 13 13 28 28 13 13 29 29 14 14 30 30 15 15 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 7 7 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 8 5 8 5 8 7 21 22 7 21 22 7 21 22 6 9 6 9 11 23 11 23 1 6 1 6 1 6 7 10 7 10 12 24 12 24 1 4 1 4 13 25 13 25 12 26 12 26 11 27 11 27 14 15 14 15 9 27 9 27 16 28 16 28 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 41.3711 -138.2893 163.3638 -16.2965 -78.5603 101.7793 -54.5397 -176.2641 65.0842 -176.8265 61.4491 -57.2027 65.9989 -55.7255 -174.3772 1.8697 -178.2456 -178.4615 1.4233 179.5361 -0.5353 -0.1172 179.8114 -155.1991 25.6753 -30.5403 150.3341 83.8814 -95.2441 -33.0284 144.035 147.0901 -35.8465 -1.7159 176.1066 178.1672 -4.0103 -161.4997 17.5699 21.7449 -159.1855 179.5093 -4.5635 -3.7966 172.1306 -0.9349 -179.8888 179.1371 0.1832 0.685 179.515 -177.1415 1.6885 -11.5582 169.4261 172.4728 -6.543 0.6525 -178.1737 179.6057 0.7795 -179.9033 -0.1811 -0.9084 178.8138 -179.8739 -0.3821 1.0115 -179.4967 0.3125 179.884 -179.4032 0.1683 -0.4998 179.7408 -179.9895 0.2511 0.2265 179.7772 -179.3426 0.2082 -0.1343 -179.6857 179.6246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.686734 0.000000 4.032203 1.503654 0.000000 2.374990 1.531365 2.508193 0.000000 3.508959 2.504061 1.413615 2.904052 0.000000 2.389424 2.810871 2.473529 2.560306 1.476780 0.000000 1.211362 2.563016 2.877099 1.517581 2.476006 1.499648 0.000000 5.332298 2.538220 1.397496 3.717842 2.431295 3.762451 4.223739 0.000000 4.532838 3.796494 2.436068 4.248546 1.399554 2.520126 3.681416 2.806295 0.000000 3.062289 3.935878 3.598260 3.717907 2.467763 1.342886 2.525496 4.800002 3.076856 0.000000 6.052092 3.816009 2.421942 4.839293 2.797725 4.273672 5.022067 1.399717 2.423546 5.130508 0.000000 5.718210 4.305483 2.802421 5.052209 2.421774 3.792776 4.804989 2.425804 1.398935 4.424609 1.397198 0.000000 3.184223 4.906319 4.886158 4.381788 3.869779 2.523769 3.104229 6.168766 4.519949 1.470636 6.587167 5.884837 0.000000 2.798614 5.543521 5.623739 4.656159 4.612199 3.185053 3.259304 6.944487 5.260488 2.512730 7.383724 6.655409 1.402485 0.000000 4.425408 5.655348 5.731242 5.321121 4.833011 3.625158 4.256284 6.965518 5.456159 2.473542 7.401265 6.743038 1.408037 2.428474 0.000000 3.857995 6.716791 6.939316 5.755210 5.982574 4.536251 4.469437 8.283803 6.639613 3.787159 8.762712 8.036122 2.426146 1.398423 2.797047 0.000000 5.153981 6.803538 7.022149 6.298215 6.150881 4.851444 5.234684 8.297241 6.793569 3.759876 8.774376 8.106716 2.428912 2.799553 1.395189 2.421048 0.000000 4.923719 7.273767 7.550844 6.489865 6.640068 5.223674 5.326099 8.885657 7.303981 4.274597 9.383475 8.678736 2.804701 2.424202 2.422719 1.397030 1.400194 0.000000 4.508828 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0.92651 0.93176 0.77627 0.12543 0.16227 0.25284 1.17435 0.81397 0.75269 0.53770 0.93103 0.92513 0.77566 0.11397 0.14101 0.23807 1.17438 0.81383 0.75208 0.58345 0.92403 0.86581 0.82510 0.04498 0.20025 0.24355 1.17438 0.81412 0.75592 0.51391 0.93969 0.91675 0.76510 0.14680 -0.02513 0.22745 1.17438 0.81412 0.75407 0.52043 0.91792 0.93700 0.76890 -0.00377 0.13847 0.23124 1.17432 0.81387 0.75573 0.41381 0.90617 0.78727 0.92884 -0.11628 0.19535 -0.22887 1.17439 0.81392 0.75777 0.54921 0.92984 0.74064 0.94657 0.06073 0.21139 0.18178 1.17436 0.81401 0.75237 0.53990 0.92522 0.77129 0.93082 0.07216 0.24423 0.17686 1.17438 0.81410 0.75548 0.51403 0.92606 0.76160 0.93560 0.03196 0.24787 0.09405 1.17438 0.81412 0.75457 0.51374 0.92244 0.76573 0.93577 0.02862 0.23512 0.09501 1.17439 0.81413 0.75626 0.52093 0.94068 0.76003 0.91797 0.15274 0.23755 -0.03339 0.51260 0.25731 0.50840 0.26529 0.50503 0.24286 0.50453 0.24605 0.52004 0.23411 0.51881 0.22400 0.51416 0.23801 0.51931 0.24866 0.51917 0.24706 0.50855 0.20218 0.52016 0.23687 0.51908 0.24713 0.51989 0.25074 0.51969 0.24825 1.6296 -0.1064 2.0090 2.5890 -91.8832 -98.9212 -106.7212 -2.0805 -2.0539 -2.0465 7.2920 0.2540 -7.5460 -2.0805 -2.0539 -2.0465 -15.6180 -6.4357 33.5009 32.0422 -7.2232 15.1674 -23.3259 4.2093 7.8342 -1.1303 -4818.2774 -951.6431 -596.3959 72.6551 85.8485 33.3043 -105.5353 19.8463 -102.8071 -1073.5512 -988.5120 -289.0807 -29.8320 5.4534 -26.6551 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 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700518 0.000000 4.219957 1.517105 0.000000 2.416288 1.542495 2.496170 0.000000 3.715161 2.522041 1.428075 2.865311 0.000000 2.450823 2.884737 2.534865 2.582070 1.499080 0.000000 1.269506 2.569527 2.953130 1.534471 2.534637 1.497326 0.000000 5.599409 2.566651 1.412544 3.725930 2.458916 3.829660 4.340060 0.000000 4.853401 3.826816 2.451447 4.222044 1.422345 2.547830 3.792004 2.814377 0.000000 3.077642 4.145080 3.702148 3.888486 2.476200 1.394012 2.584773 4.870814 2.984110 0.000000 6.412094 3.862969 2.458362 4.854586 2.850744 4.349548 5.178488 1.413201 2.445823 5.142609 0.000000 6.093521 4.351749 2.835217 5.049123 2.466334 3.844256 4.952324 2.442341 1.410458 4.356247 1.414288 0.000000 3.327608 5.318339 5.097699 4.839052 3.929425 2.665579 3.374537 6.316024 4.391097 1.468152 6.604641 5.765264 0.000000 2.895081 5.779449 5.856471 4.964339 4.820256 3.367899 3.474448 7.183186 5.476410 2.595540 7.631391 6.880063 1.430107 0.000000 4.756486 6.429011 6.052448 6.149152 4.838270 3.824275 4.740833 7.133763 5.004891 2.451353 7.235898 6.274071 1.434919 2.451014 0.000000 4.123459 7.125246 7.240254 6.297365 6.192063 4.760001 4.840511 8.559591 6.766136 3.857078 8.973693 8.165109 2.464612 1.409842 2.809894 0.000000 5.591270 7.661923 7.401192 7.268056 6.209247 5.097049 5.818388 8.519449 6.394770 3.769451 8.642048 7.664969 2.481108 2.837616 1.406203 2.444401 0.000000 5.336809 7.970695 7.924926 7.336587 6.792574 5.484230 5.864432 9.161685 7.169289 4.325616 9.431775 8.519342 2.863363 2.458807 2.441485 1.414674 1.415944 0.000000 4.557737 1.104630 2.172051 2.188204 3.435119 3.957582 3.520346 2.689647 4.607026 5.241889 4.092089 4.872251 6.417966 6.828219 7.531848 8.164493 8.760988 9.046628 0.000000 3.886523 1.109413 2.165958 2.175473 2.955832 3.078500 2.862628 3.172054 4.263327 4.099902 4.413775 4.851395 5.138385 5.623851 6.142308 6.885829 7.316162 7.646473 1.778087 0.000000 2.536341 2.213905 3.477288 1.104035 3.912526 3.431749 2.138730 4.649722 5.296120 4.601050 5.865771 6.129828 5.325144 5.209878 6.660363 6.431205 7.652911 7.558209 2.574197 2.521536 0.000000 2.868689 2.180599 2.777975 1.109998 3.154471 3.100189 2.143809 3.781849 4.320229 4.451525 4.812085 5.028107 5.449617 5.539240 6.786570 6.882976 7.921055 7.968032 2.505243 3.092037 1.777981 0.000000 6.213595 2.776311 2.169406 4.071560 3.448104 4.702450 4.980790 1.096725 3.911065 5.811501 2.178938 3.437654 7.224372 8.016258 8.077816 9.392413 9.445491 10.043831 2.457270 3.342601 4.830596 4.101227 0.000000 4.976844 4.700877 3.445633 4.857156 2.182084 2.763945 4.112771 3.909407 1.095976 2.747291 3.434516 2.169394 3.965012 5.098833 4.422281 6.289548 5.760539 6.581330 5.563446 5.076100 5.898921 4.947471 5.005926 0.000000 4.143575 4.559786 3.807817 4.613708 2.524671 2.076399 3.495466 4.741041 2.561276 1.101730 4.754494 3.820920 2.122607 3.476568 2.484187 4.579448 3.889459 4.755666 5.620982 4.490214 5.423778 5.137873 5.742316 2.195132 0.000000 7.478246 4.745355 3.449193 5.811501 3.946264 5.445037 6.242383 2.180780 3.440224 6.211660 1.095525 2.182434 7.667186 8.718938 8.235700 10.053511 9.639352 10.476472 4.790064 5.283583 6.785705 5.703940 2.512241 4.340205 5.760175 0.000000 6.986688 5.446862 3.930547 6.097768 3.454976 4.720609 5.905728 3.437685 2.174360 5.031276 2.181265 1.095509 6.351285 7.525563 6.690127 8.742955 8.039219 8.981150 5.948777 5.929868 7.187857 6.022549 4.346721 2.493257 4.355054 2.517421 0.000000 1.964072 5.284634 5.535719 4.250510 4.643030 3.155127 2.820455 6.908387 5.475415 2.847931 7.488538 6.863100 2.175788 1.091913 3.439321 2.182530 3.929463 3.451201 6.268302 5.242929 4.398072 4.752750 7.672399 5.235401 3.892279 8.582995 7.595500 0.000000 5.398064 6.479334 5.898816 6.436217 4.679497 3.975396 5.140514 6.818109 4.611775 2.617530 6.759228 5.746384 2.188311 3.446155 1.097726 3.907615 2.167150 3.433443 7.562646 6.186838 7.061751 7.062564 7.786136 4.006747 2.166505 7.692620 6.058213 4.346714 0.000000 4.368345 7.664384 7.928082 6.682550 6.959067 5.482616 5.298722 9.287838 7.623108 4.754567 9.786055 9.031015 3.451857 2.166835 3.905657 1.095796 3.437787 2.177527 8.650342 7.450205 6.669584 7.221536 10.072464 7.182925 5.568857 10.876093 9.644829 2.505884 5.003375 0.000000 6.662946 8.529370 8.181898 8.245466 6.980604 5.992271 6.822774 9.215500 7.024639 4.623246 9.233769 8.208969 3.469622 3.933108 2.171927 3.440374 1.095508 2.183289 9.626034 8.140510 8.659998 8.910318 10.153621 6.340436 4.535831 10.181176 8.481231 5.024929 2.492068 4.347424 0.000000 6.281301 9.019382 9.012897 8.353358 7.888436 6.572778 6.893095 10.253599 8.248539 5.421053 10.519584 9.591136 3.959261 3.450123 3.435920 2.183814 2.183478 1.095907 10.085801 8.664515 8.511470 8.985025 11.128938 7.630430 5.822284 11.559439 10.022664 4.355969 4.339193 2.512561 2.518876 0.000000 0.8737054 0.2377744 0.1952620 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= 203 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8334 LenP2D= 27607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -730.142855489753 -730.242145917962 -0.099290428209 -730.337359833688 -0.095213915726 -729.710145151963 0.627214681725 -730.366756457915 -0.656611305952 -730.427281906570 -0.060525448655 -730.428723831032 -0.001441924462 -730.428927910664 -0.000204079632 -730.428945653673 -0.000017743009 -730.428877046679 0.000068606995 -730.428876792554 0.000000254124 -730.428877465182 -0.000000672628 -730.428877580272 -0.000000115090 -730.428877616345 -0.000000036073 -730.428877618265 -0.000000001920 -730.428877618391 -0.000000000126 -730.428877618427 -0.000000000036 -730.428877618414 0.000000000013 -730.428877618 18 7.275358191340e+02 -4.059203274125e+03 1.420980408866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.41140673e-01 -4.18782605e-02 7.90388476e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051658567 -0.009269742 -0.057198362 0.002400137 -0.008428308 0.009723428 0.002415685 -0.006668206 -0.001715800 0.006629562 -0.012785712 -0.002203716 -0.005016355 -0.004767476 0.000422553 0.022236322 -0.010694748 -0.008698789 0.041273811 0.005252156 0.046914317 0.004018526 -0.001880979 0.000552085 -0.002031966 0.008209804 0.000016319 -0.021819941 0.017264613 0.008900630 0.012239556 0.000941998 0.002298844 0.001178108 0.011075227 -0.000788857 0.010962127 0.002610251 0.001090475 0.000090338 -0.001587322 -0.016189906 0.000105821 0.003837580 0.005037383 -0.004202580 -0.001468258 -0.008336592 -0.004824039 -0.000039086 0.009522264 -0.010830085 -0.002057422 0.000440600 -0.000478083 0.002258172 0.000353122 -0.001158176 -0.000247818 -0.001818464 -0.001766134 0.002853134 -0.000908347 -0.001860989 0.002582068 0.001442233 0.002583947 -0.004690555 0.001227487 -0.003191504 0.002736089 -0.001720085 0.004832842 -0.002577071 0.003507877 0.004632132 0.001233626 0.000269704 0.001879716 0.004381287 -0.000726624 -0.001887010 0.001722947 0.003325836 0.003316333 0.001293311 0.004361835 -0.002191117 -0.000467507 -0.003780459 -0.002563075 0.000030355 0.004495977 -0.005315343 -0.000652406 0.000183031 0.057198362 0.011818571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.445604741138 -730.445869038235 -0.000264297096 -730.445860043026 0.000008995209 -730.445871599879 -0.000011556853 -730.445985783095 -0.000114183216 -730.445984800770 0.000000982325 -730.445986181079 -0.000001380309 -730.445986191327 -0.000000010247 -730.445986255206 -0.000000063880 -730.445986256813 -0.000000001606 -730.445986256868 -0.000000000055 -730.445986256875 -0.000000000008 -730.445986257 12 7.266193948122e+02 -4.011248366509e+03 1.397509358826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13252 0.85916 0.97161 0.88040 1.11469 1.23075 1.02669 0.27875 0.41151 0.34133 1.17423 0.81419 0.71923 0.68263 0.91551 0.88135 0.88899 0.23865 0.12924 0.15670 1.17439 0.81381 0.75373 0.42451 0.91335 0.89902 0.76967 -0.16022 -0.12585 0.17885 1.17426 0.81414 0.72517 0.65133 0.88012 0.91316 0.88855 0.10542 0.22427 0.13813 1.17435 0.81377 0.74754 0.50079 0.89724 0.92148 0.78276 -0.10511 -0.13692 0.21954 1.17435 0.81380 0.74404 0.50075 0.90624 0.86049 0.82987 -0.10955 0.01744 0.12429 1.17466 0.81369 0.78925 0.38435 0.85572 0.84814 0.74466 0.04611 0.11703 0.14726 1.17438 0.81401 0.75118 0.55733 0.91716 0.92617 0.77271 0.14207 0.13940 0.24766 1.17438 0.81399 0.75181 0.55179 0.92307 0.91963 0.77082 0.14180 0.10655 0.24246 1.17445 0.81376 0.75610 0.61223 0.92142 0.83841 0.82032 -0.01784 0.20415 0.20927 1.17442 0.81415 0.75546 0.53027 0.92780 0.91341 0.76169 0.13195 -0.01508 0.24006 1.17441 0.81414 0.75354 0.53266 0.90474 0.93697 0.76495 -0.00503 0.14065 0.23635 1.17438 0.81387 0.75497 0.44256 0.90095 0.83886 0.85528 -0.13449 0.00389 -0.07472 1.17442 0.81390 0.75779 0.59047 0.92295 0.81681 0.86116 0.02960 0.21200 0.20565 1.17442 0.81398 0.75534 0.55400 0.93191 0.82346 0.84296 0.09577 0.21309 0.19292 1.17441 0.81410 0.75451 0.53387 0.92815 0.82727 0.85062 0.04271 0.17444 0.14895 1.17440 0.81413 0.75265 0.54112 0.91925 0.83512 0.85596 0.01241 0.17978 0.16528 1.17444 0.81413 0.75811 0.53831 0.94114 0.81558 0.83604 0.14294 0.12438 0.08741 0.51338 0.25797 0.50898 0.26190 0.50825 0.24080 0.50512 0.25154 0.51624 0.24527 0.51648 0.23497 0.51682 0.27231 0.51590 0.25463 0.51600 0.25431 0.50261 0.17052 0.51658 0.25905 0.51565 0.25456 0.51610 0.25496 0.51571 0.25355 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.247403 -0.600712 0.358735 -0.514548 0.184568 0.138270 0.079127 -0.442084 -0.396287 -0.332266 -0.234119 -0.253373 0.424451 -0.384736 -0.397850 -0.249031 -0.250109 -0.232469 0.228652 0.229114 0.250949 0.243335 0.238496 0.248549 0.210868 0.229470 0.229694 0.326869 0.224374 0.229789 0.228939 0.230738 0.00000 5.47063358e-01 3.66377011e-01 7.03448729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3905 0.9312 1.7880 2.4490 -87.7194 -98.7038 -109.2981 -5.6840 -2.8869 2.4174 10.8544 -0.1301 -10.7243 -5.6840 -2.8869 2.4174 -30.7808 16.1638 16.1065 25.6602 5.5319 17.3553 -6.7073 11.1883 17.2701 -5.3472 -4935.1924 -1188.4968 -576.6380 129.3880 79.6774 152.9185 -250.4737 -2.3554 -265.4333 -1096.5399 -1062.3098 -307.0761 2.3077 -14.2045 12.6740 0 -730.4459863 7.576E-9 1.138E-4 8.0699561,-0.0967055,-7.9732506,-4.2259113,-2.1463058,1.7972805 C01 [X(C17H14O1)] 0.5470634 0.366377 0.7034487 @ -0.000297360 -0.000057225 -0.000208257 0.000169323 -0.000009303 0.000251520 -0.000045770 -0.000039585 -0.000031363 -0.000159186 0.000044744 -0.000552688 -0.000046176 -0.000030054 0.000099455 -0.000271540 0.000072949 -0.000113811 0.000403200 0.000016323 0.000467460 0.000061000 -0.000022290 -0.000010407 0.000097198 0.000078392 0.000028744 0.000106129 -0.000114178 -0.000122415 0.000041546 -0.000002218 0.000049132 -0.000031703 0.000046716 -0.000038191 -0.000121572 0.000039517 0.000036474 0.000065781 -0.000016071 -0.000046363 0.000071409 -0.000078866 0.000085168 -0.000082579 0.000060623 -0.000025663 -0.000049977 0.000103577 -0.000020109 0.000001728 -0.000062222 -0.000019173 0.000010349 0.000017818 -0.000007595 -0.000013360 0.000012997 -0.000048508 0.000003423 0.000038930 0.000066292 0.000013388 -0.000045262 0.000156932 0.000017376 -0.000004094 -0.000002945 0.000057816 0.000005085 -0.000027682 0.000004374 0.000002579 -0.000043073 0.000012791 0.000008813 0.000000433 0.000013312 0.000018082 0.000010473 0.000019253 -0.000046339 0.000045576 -0.000010434 0.000009450 0.000000970 -0.000011047 -0.000022916 -0.000014252 -0.000012161 -0.000021010 0.000028866 -0.000016530 -0.000004963 0.000004999 220.1812999999999 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000287826 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C17H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18620.inp" -scrdir="/scratch/" chk=000287826-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 000287826 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000615 0.000119 0.023860 0.007203 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.205676e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.6736162564 208 488 208 62 62 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 32 32 32 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 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700518 0.000000 4.219957 1.517106 0.000000 2.416288 1.542495 2.496170 0.000000 3.715161 2.522041 1.428076 2.865312 0.000000 2.450822 2.884737 2.534866 2.582070 1.499080 0.000000 1.269506 2.569527 2.953130 1.534471 2.534638 1.497326 0.000000 5.599409 2.566651 1.412543 3.725930 2.458916 3.829660 4.340059 0.000000 4.853401 3.826816 2.451447 4.222044 1.422344 2.547830 3.792004 2.814377 0.000000 3.077641 4.145080 3.702149 3.888486 2.476200 1.394012 2.584774 4.870814 2.984110 0.000000 6.412094 3.862969 2.458361 4.854586 2.850743 4.349548 5.178488 1.413201 2.445823 5.142608 0.000000 6.093521 4.351749 2.835216 5.049123 2.466334 3.844256 4.952324 2.442341 1.410458 4.356247 1.414288 0.000000 3.327608 5.318340 5.097699 4.839052 3.929425 2.665579 3.374538 6.316024 4.391097 1.468152 6.604641 5.765264 0.000000 2.895081 5.779449 5.856472 4.964340 4.820257 3.367899 3.474449 7.183187 5.476410 2.595540 7.631391 6.880064 1.430107 0.000000 4.756486 6.429012 6.052449 6.149153 4.838271 3.824275 4.740834 7.133764 5.004891 2.451354 7.235898 6.274072 1.434919 2.451014 0.000000 4.123459 7.125246 7.240254 6.297366 6.192063 4.760001 4.840512 8.559592 6.766136 3.857079 8.973693 8.165110 2.464612 1.409843 2.809894 0.000000 5.591270 7.661923 7.401192 7.268056 6.209246 5.097048 5.818388 8.519449 6.394770 3.769451 8.642047 7.664969 2.481107 2.837615 1.406202 2.444400 0.000000 5.336809 7.970695 7.924927 7.336588 6.792575 5.484230 5.864433 9.161685 7.169289 4.325616 9.431775 8.519343 2.863363 2.458807 2.441485 1.414673 1.415945 0.000000 4.557737 1.104630 2.172051 2.188204 3.435119 3.957582 3.520346 2.689646 4.607026 5.241889 4.092089 4.872251 6.417967 6.828219 7.531848 8.164493 8.760988 9.046628 0.000000 3.886522 1.109414 2.165959 2.175473 2.955832 3.078501 2.862628 3.172054 4.263327 4.099903 4.413775 4.851396 5.138385 5.623851 6.142308 6.885830 7.316161 7.646473 1.778087 0.000000 2.536341 2.213905 3.477289 1.104035 3.912527 3.431750 2.138730 4.649722 5.296120 4.601051 5.865771 6.129829 5.325145 5.209879 6.660364 6.431206 7.652911 7.558210 2.574197 2.521537 0.000000 2.868689 2.180600 2.777976 1.109998 3.154472 3.100190 2.143808 3.781849 4.320229 4.451524 4.812085 5.028108 5.449617 5.539240 6.786570 6.882976 7.921054 7.968032 2.505243 3.092038 1.777981 0.000000 6.213595 2.776311 2.169406 4.071560 3.448104 4.702450 4.980789 1.096725 3.911065 5.811502 2.178938 3.437654 7.224372 8.016259 8.077816 9.392413 9.445491 10.043831 2.457271 3.342602 4.830597 4.101227 0.000000 4.976844 4.700878 3.445633 4.857157 2.182083 2.763945 4.112771 3.909407 1.095976 2.747291 3.434515 2.169394 3.965012 5.098833 4.422281 6.289549 5.760539 6.581331 5.563446 5.076100 5.898921 4.947471 5.005925 0.000000 4.143574 4.559787 3.807817 4.613709 2.524671 2.076399 3.495467 4.741041 2.561276 1.101730 4.754493 3.820921 2.122607 3.476568 2.484187 4.579448 3.889459 4.755666 5.620982 4.490214 5.423779 5.137873 5.742316 2.195133 0.000000 7.478245 4.745355 3.449192 5.811501 3.946264 5.445037 6.242383 2.180779 3.440223 6.211660 1.095525 2.182434 7.667185 8.718938 8.235700 10.053511 9.639352 10.476472 4.790064 5.283583 6.785705 5.703940 2.512240 4.340204 5.760175 0.000000 6.986687 5.446862 3.930546 6.097768 3.454975 4.720609 5.905728 3.437685 2.174360 5.031275 2.181265 1.095508 6.351285 7.525563 6.690127 8.742955 8.039219 8.981150 5.948777 5.929868 7.187857 6.022549 4.346721 2.493256 4.355054 2.517421 0.000000 1.964072 5.284634 5.535719 4.250510 4.643031 3.155127 2.820455 6.908387 5.475415 2.847931 7.488537 6.863101 2.175789 1.091914 3.439321 2.182531 3.929463 3.451201 6.268302 5.242929 4.398072 4.752750 7.672400 5.235401 3.892280 8.582995 7.595500 0.000000 5.398064 6.479335 5.898817 6.436217 4.679497 3.975396 5.140515 6.818109 4.611775 2.617531 6.759228 5.746384 2.188310 3.446155 1.097726 3.907615 2.167149 3.433444 7.562647 6.186838 7.061751 7.062564 7.786136 4.006747 2.166505 7.692619 6.058212 4.346714 0.000000 4.368346 7.664384 7.928083 6.682551 6.959068 5.482616 5.298723 9.287838 7.623109 4.754568 9.786055 9.031016 3.451857 2.166835 3.905657 1.095796 3.437788 2.177527 8.650342 7.450205 6.669584 7.221536 10.072465 7.182926 5.568857 10.876093 9.644829 2.505884 5.003375 0.000000 6.662946 8.529371 8.181898 8.245466 6.980604 5.992271 6.822775 9.215500 7.024639 4.623246 9.233769 8.208970 3.469622 3.933107 2.171926 3.440374 1.095508 2.183289 9.626034 8.140510 8.659998 8.910318 10.153621 6.340436 4.535831 10.181176 8.481231 5.024929 2.492068 4.347424 0.000000 6.281301 9.019382 9.012898 8.353358 7.888436 6.572778 6.893096 10.253599 8.248539 5.421053 10.519584 9.591137 3.959261 3.450122 3.435919 2.183813 2.183478 1.095907 10.085801 8.664514 8.511470 8.985025 11.128938 7.630430 5.822284 11.559438 10.022664 4.355969 4.339193 2.512561 2.518876 0.000000 C17H14O 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 0 220.1812999999999 AuxInfo=1/0/N:18,16,17,11,12,14,15,8,9,2,4,10,13,3,5,6,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:32O1CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s1s4s6;s3;s5;s6;s8;s9s11;s10;s13;s13;s14;s15;s16s17;s2;s2;s4;s4;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8737054 0.2377744 0.1952620 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= 9316 NPrTT= 48006 LenC2= 8334 LenP2D= 27607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.68D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -730.180453491184 -730.268745550036 -0.088292058852 -730.327511571191 -0.058766021156 -728.298938000569 2.028573570622 -730.197776311513 -1.898838310944 -730.418295382210 -0.220519070697 -730.441144122095 -0.022848739885 -730.445642607684 -0.004498485589 -730.445922734580 -0.000280126896 -730.445941159179 -0.000018424599 -730.445943446367 -0.000002287188 -730.445993091593 -0.000049645227 -730.445993237014 -0.000000145421 -730.445993214357 0.000000022657 -730.445993323123 -0.000000108766 -730.445993328458 -0.000000005335 -730.445993328664 -0.000000000206 -730.445993328686 -0.000000000022 -730.445993328725 -0.000000000040 -730.445993329 19 7.266192509941e+02 -4.011247940931e+03 1.397509080352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811817. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.14D-15 1.01D-09 XBig12= 1.17D+03 2.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.14D-15 1.01D-09 XBig12= 1.41D+02 2.88D+00. 96 vectors produced by pass 2 Test12= 9.14D-15 1.01D-09 XBig12= 7.90D-01 7.96D-02. 96 vectors produced by pass 3 Test12= 9.14D-15 1.01D-09 XBig12= 3.07D-04 1.45D-03. 69 vectors produced by pass 4 Test12= 9.14D-15 1.01D-09 XBig12= 6.18D-08 2.01D-05. 9 vectors produced by pass 5 Test12= 9.14D-15 1.01D-09 XBig12= 5.70D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 9.14D-15 1.01D-09 XBig12= 1.76D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.890 -3.451 188.836 -0.617 -0.485 95.323 660.096 -26.825 399.090 -1.786 -10.243 166.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.699S 2018-04-15T02:43:00.000+02:00 -18.75085 -9.98867 -9.92758 -9.92682 -9.92471 -9.92194 -9.91962 -9.91338 -9.91307 -9.91086 -9.91085 -9.91029 -9.90998 -9.90966 -9.90905 -9.90666 -9.90662 -9.89852 -0.94497 -0.79695 -0.78176 -0.74201 -0.72759 -0.69346 -0.67648 -0.66900 -0.65555 -0.60907 -0.57782 -0.55074 -0.54731 -0.53894 -0.51643 -0.47587 -0.46446 -0.44755 -0.42895 -0.42080 -0.41657 -0.41118 -0.39436 -0.38691 -0.38351 -0.37572 -0.36563 -0.35913 -0.34961 -0.34418 -0.34032 -0.33840 -0.32632 -0.31332 -0.30724 -0.30157 -0.29386 -0.29046 -0.27351 -0.24122 -0.22899 -0.22577 -0.20183 -0.19303 -0.10824 -0.04877 -0.04081 -0.03904 -0.02772 0.03065 0.08361 0.09120 0.09456 0.10401 0.10827 0.11176 0.11569 0.12935 0.12952 0.13773 0.13922 0.14179 0.15875 0.16532 0.16727 0.17355 0.18550 0.18768 0.19227 0.20106 0.20634 0.21314 0.22619 0.23280 0.23804 0.24241 0.25146 0.25541 0.26034 0.27306 0.27567 0.28858 0.29502 0.29724 0.30582 0.30966 0.32157 0.32894 0.33202 0.34125 0.34570 0.34921 0.35412 0.36201 0.36543 0.36987 0.37045 0.37518 0.38157 0.38634 0.38732 0.39627 0.40368 0.40716 0.41106 0.41454 0.42150 0.42840 0.43741 0.43961 0.45344 0.46004 0.47185 0.47979 0.49883 0.50532 0.51644 0.52693 0.53177 0.53889 0.54938 0.57108 0.58200 0.59103 0.60039 0.61388 0.62438 0.62696 0.66626 0.66833 0.67145 0.68261 0.68955 0.72673 0.74671 0.75283 0.76552 0.79210 0.81986 0.88471 0.90241 0.90986 0.91861 0.92293 0.94392 0.94798 0.96404 0.96570 0.98127 0.98897 1.02003 1.05763 1.06593 1.08401 1.10169 1.10994 1.13515 1.13948 1.15318 1.18809 1.19692 1.21341 1.22346 1.25371 1.28712 1.30178 1.37314 1.39537 1.43823 1.47437 1.48640 1.75525 22.27571 22.41522 22.48606 22.54655 22.55538 22.57432 22.58222 22.60398 22.61656 22.65886 22.67003 22.68516 22.69041 22.71313 22.76878 22.77655 22.78766 41.56378 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 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.247350 -0.600679 0.358611 -0.514665 0.184796 0.138483 0.078917 -0.442121 -0.396354 -0.332333 -0.234124 -0.253356 0.424338 -0.384573 -0.397868 -0.248972 -0.250102 -0.232504 0.228655 0.229107 0.250976 0.243339 0.238530 0.248541 0.210841 0.229477 0.229692 0.326860 0.224368 0.229768 0.228934 0.230768 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.247350 -0.142916 0.358611 -0.020350 0.184796 0.138483 0.078917 -0.203591 -0.147813 -0.121492 -0.004647 -0.023664 0.424338 -0.057713 -0.173500 -0.019204 -0.021168 -0.001737 0.00000 -5.08125058e-01 -6.96128740e-01 4.30969489e-01 3.42889596e+02 -3.45115655e+00 1.88835924e+02 -6.17463765e-01 -4.85234738e-01 9.53232076e+01 -9.0408 -5.4937 -0.0003 0.0005 0.0007 5.4111 31.5416 46.6910 76.2903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4892 46.6715 76.2882 106.5500 128.7755 169.3347 188.4023 208.8836 265.5482 306.6421 340.9394 386.8895 403.6528 408.2765 440.7426 474.5234 486.9661 516.6578 528.6583 572.9675 585.8420 616.4078 647.0914 680.5632 698.1942 708.6726 740.6157 761.7184 772.2138 778.1791 812.8312 859.3302 871.9258 889.9737 922.2678 943.3163 950.0945 957.7145 985.5074 986.2886 990.5011 994.1495 1024.9563 1027.6616 1031.8759 1044.1908 1083.3953 1103.8664 1138.5616 1149.6995 1173.0504 1175.7522 1199.8257 1203.9129 1209.9670 1239.9677 1257.1973 1282.0243 1299.6647 1329.7761 1340.6691 1369.4907 1381.1336 1413.5064 1434.7333 1440.0598 1448.1200 1461.8526 1475.6519 1483.4852 1532.2800 1574.3239 1579.8782 1598.1829 1606.9292 1615.2947 2971.5993 2979.7243 3049.7238 3067.6011 3071.3851 3114.4220 3120.0380 3127.2760 3128.9985 3142.2927 3143.7893 3160.5956 3162.4893 3171.2168 4.1493 4.3638 5.3171 5.4052 3.2425 3.8900 4.6303 3.3382 6.7268 3.3594 3.4239 4.7937 4.7533 3.1364 3.3471 3.1172 3.5553 4.2612 3.7836 4.2088 3.7564 6.3289 5.3099 5.4898 1.8400 2.9420 3.6287 1.6781 2.0205 2.2927 2.9770 1.2547 1.3661 2.6663 1.3757 2.4756 1.8263 1.5556 1.9556 2.2528 1.3640 2.5362 2.3160 1.3459 2.1551 2.2100 1.9011 1.9586 2.5752 1.2033 1.0838 1.0675 1.5573 1.3103 1.7195 2.0337 3.0918 1.4271 1.4966 1.5383 1.6254 2.7050 6.8452 2.1615 1.1275 2.3417 1.9972 1.1974 2.0247 2.3616 7.6668 5.2951 6.4602 6.5115 5.8842 6.8689 1.0676 1.0631 1.0962 1.0953 1.0853 1.0874 1.0862 1.0885 1.0872 1.0937 1.0933 1.0983 1.1006 1.0978 0.0024 0.0056 0.0182 0.0362 0.0317 0.0657 0.0968 0.0858 0.2795 0.1861 0.2345 0.4228 0.4563 0.3080 0.3831 0.4136 0.4967 0.6702 0.6230 0.8141 0.7596 1.4168 1.3100 1.4981 0.5285 0.8705 1.1727 0.5737 0.7099 0.8180 1.1588 0.5459 0.6119 1.2442 0.6894 1.2979 0.9713 0.8407 1.1190 1.2912 0.7885 1.4769 1.4335 0.8375 1.3520 1.4197 1.3147 1.4061 1.9668 0.9371 0.8787 0.8694 1.3209 1.1189 1.4832 1.8423 2.8791 1.3820 1.4894 1.6027 1.7213 2.9891 7.6932 2.5445 1.3674 2.8611 2.4676 1.5076 2.5976 3.0621 10.6058 7.7323 9.5005 9.7991 8.9522 10.5595 5.5543 5.5614 6.0072 6.0729 6.0319 6.2143 6.2299 6.2718 6.2716 6.3629 6.3665 6.4644 6.4856 6.5048 1.7593 0.6727 0.8907 0.6876 3.0329 1.4059 0.0550 1.7395 2.8998 1.0566 0.1017 0.1731 3.5954 1.9493 1.2766 4.8437 12.7140 6.2741 10.6455 4.4344 17.5413 1.5060 1.1995 2.0825 52.7550 10.0995 5.0968 34.9903 27.7089 55.5913 7.2660 1.6745 1.1284 15.1640 4.6187 5.5879 5.2759 13.6904 1.0683 2.0894 0.5089 3.3126 6.7830 4.6311 17.4007 4.8703 11.4195 21.8064 71.6714 1.9408 1.4401 1.1392 5.4546 15.6790 3.3051 17.1100 18.9717 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