Gaussian 09 GINC-KIMIK2068 CBGUSER 000262678 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 402.16461919999983 0 1 AuxInfo=1/0/N:23,24,25,26,21,22,15,16,17,18,19,20,27,28,1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:34FFFFFFO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;;;s11;s7s9;s8s10;;;s11;s12;s13s17;s14s18;s15s19;s16s20;s15;s16;s17s23;s18s24;s1s2s3s15;s4s5s6s16;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27815.inp" -scrdir="/scratch/" chk=000262678.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 000262678 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 19 19 19 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 11 12 13 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 13 14 13 14 12 17 18 19 20 21 23 27 22 24 28 19 25 20 26 21 22 29 30 25 31 26 32 33 34 1.3415 1.343 1.3432 1.3415 1.3432 1.343 1.2164 1.2164 1.2203 1.2203 1.2372 1.4393 1.4392 1.48 1.48 1.3968 1.4079 1.5043 1.3968 1.4079 1.5043 1.4118 1.4071 1.4118 1.4071 1.4067 1.4066 1.102 1.102 1.3916 1.0961 1.3917 1.0961 1.0986 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 7 7 9 8 8 10 21 21 23 22 22 24 11 11 19 12 12 20 13 13 17 14 14 18 15 15 19 16 16 20 15 15 25 16 16 26 17 17 23 18 18 24 1 1 1 2 2 3 4 4 4 5 5 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 18 9 19 19 10 20 20 23 27 27 24 28 28 19 25 25 20 26 26 17 21 21 18 22 22 19 29 29 20 30 30 25 31 31 26 32 32 23 33 33 24 34 34 2 3 15 3 15 15 5 6 16 6 16 16 120.0758 120.0801 125.0604 117.1303 117.8077 125.0589 117.1303 117.8092 120.2455 118.6043 121.1497 120.2451 118.604 121.1505 120.9538 118.4073 120.0321 120.9574 118.4044 120.0311 122.3022 118.1107 119.5869 122.3025 118.1109 119.5865 119.9869 121.2945 118.7184 119.9878 121.293 118.719 120.166 120.8321 119.0016 120.166 120.8332 119.0004 119.9666 119.4525 120.5808 119.9676 119.4537 120.5787 103.8429 103.8557 116.0275 104.1437 113.8437 113.7753 103.8565 103.8425 116.0266 104.1438 113.7737 113.8457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 12 12 11 11 7 7 9 9 8 8 10 10 23 23 27 27 21 21 27 27 21 21 21 23 23 23 24 24 28 28 22 22 28 28 22 22 22 24 24 24 11 11 25 25 11 11 19 19 12 12 26 26 12 12 20 20 13 13 17 17 14 14 18 18 15 15 31 31 16 16 32 32 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 12 17 17 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 27 27 22 22 22 22 24 24 24 24 28 28 28 28 28 28 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 18 19 25 20 26 17 21 17 21 18 22 18 22 19 29 19 29 25 31 25 31 1 2 3 1 2 3 20 30 20 30 26 32 26 32 4 5 6 4 5 6 13 21 13 21 23 33 23 33 14 22 14 22 24 34 24 34 15 29 15 29 16 30 16 30 17 33 17 33 18 34 18 34 -179.9944 -103.3224 85.6061 103.2806 -85.6503 -172.5362 7.6122 7.9018 -171.9498 172.6317 -7.5164 -7.8054 172.0465 -0.1083 179.7553 -179.8585 0.0051 0.5195 -179.2756 -179.7367 0.4682 -179.2588 -58.799 60.3205 0.9934 121.4531 -119.4274 0.1082 -179.7522 179.8538 -0.0065 -0.5167 179.2809 179.7442 -0.4582 179.2262 -60.354 58.766 -1.0306 119.3892 -121.4908 10.7513 -169.3991 -178.3211 1.5284 170.0307 -10.033 -1.1257 178.8106 -10.7502 169.4001 178.3249 -1.5249 -170.0296 10.0345 1.1248 -178.8111 178.9449 -0.9222 -0.9109 179.222 -178.9482 0.9158 0.9079 -179.2282 0.101 -179.8346 179.8998 -0.0358 -0.1033 179.8319 -179.9046 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 16290 NPrTT= 87342 LenC2= 12022 LenP2D= 37964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.28D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00522 0.00658 0.00695 0.00709 0.01176 0.01511 0.01517 0.01551 0.01610 0.01642 0.01901 0.01907 0.01978 0.02022 0.02053 0.02062 0.02072 0.02085 0.02090 0.02092 0.02112 0.02118 0.02191 0.02937 0.07451 0.08168 0.09825 0.10470 0.10490 0.10711 0.10717 0.15475 0.15750 0.15990 0.15998 0.15998 0.16007 0.18283 0.21190 0.22446 0.22472 0.23047 0.23501 0.24105 0.24553 0.24723 0.24871 0.24987 0.24997 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25018 0.25133 0.25800 0.28335 0.28390 0.30207 0.31934 0.32457 0.33465 0.33509 0.33727 0.33840 0.33995 0.34112 0.34294 0.34808 0.39813 0.40010 0.41224 0.41377 0.41443 0.42359 0.44053 0.44079 0.44459 0.45275 0.45617 0.45653 0.46493 0.46765 0.52027 0.56492 0.56494 0.56529 0.56714 0.56865 0.77946 0.80342 0.95151 0.95245 0.97007 RFO step: Lambda=-6.23894107D-07. 1 2 3 0.00142257 0.00000138 0.00000000 0.00000120 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.66222 2.68077 2.68258 2.66222 2.68260 2.68075 2.43493 2.43493 2.45267 2.45266 2.44071 2.68858 2.68859 2.78543 2.78544 2.66673 2.67581 2.84520 2.66673 2.67581 2.84520 2.69074 2.68193 2.69073 2.68193 2.65320 2.65320 2.06726 2.06726 2.65698 2.06654 2.65698 2.06654 2.06795 2.06795 2.02684 2.02682 2.16824 2.06712 2.04782 2.16825 2.06712 2.04782 2.10516 2.06724 2.11070 2.10516 2.06725 2.11070 2.09142 2.10924 2.07063 2.09141 2.10925 2.07063 2.08805 2.07130 2.12322 2.08804 2.07131 2.12321 2.07273 2.13079 2.07954 2.07273 2.13078 2.07954 2.09743 2.09089 2.09487 2.09742 2.09089 2.09487 2.09684 2.06693 2.11927 2.09684 2.06692 2.11927 1.86481 1.86357 1.96809 1.84533 1.95733 1.95682 1.86356 1.86483 1.96809 1.84533 1.95682 1.95733 3.14153 -2.52465 0.78433 2.52453 -0.78443 -2.86500 0.31376 0.27732 -2.82710 2.86455 -0.31423 -0.27695 2.82745 0.00025 3.12444 -3.12752 -0.00333 0.01816 -3.12661 -3.13761 0.00082 -3.12455 -1.01847 1.05453 0.03091 2.13699 -2.07320 -0.00025 -3.12446 3.12743 0.00322 -0.01815 3.12662 3.13770 -0.00071 3.12383 -1.05528 1.01772 -0.03172 2.07236 -2.13783 0.22811 -2.95179 -3.07718 0.02610 2.96895 -0.15417 -0.00721 -3.13033 -0.22809 2.95183 3.07718 -0.02609 -2.96898 0.15414 0.00719 3.13031 3.08106 -0.04365 -0.02258 3.13590 -3.08106 0.04368 0.02257 -3.13589 -0.01443 3.10813 3.13034 -0.03029 0.01444 -3.10812 -3.13035 0.03028 0.00005 0.00004 0.00009 0.00005 0.00009 0.00004 0.00010 0.00010 -0.00024 -0.00023 0.00012 0.00006 0.00006 0.00012 0.00011 0.00005 0.00002 0.00003 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00008 -0.00004 -0.00004 0.00006 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00011 -0.00010 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00008 -0.00011 0.00002 0.00009 -0.00011 0.00002 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00006 0.00005 -0.00005 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00008 0.00009 0.00011 0.00009 0.00008 0.00006 0.00006 -0.00007 -0.00007 0.00000 0.00014 0.00013 0.00027 0.00027 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00005 0.00005 -0.00004 -0.00004 0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 -0.00013 -0.00013 -0.00007 -0.00002 0.00010 -0.00007 -0.00002 0.00009 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00032 -0.00033 -0.00001 0.00031 -0.00032 -0.00001 0.00009 -0.00010 0.00001 0.00007 -0.00009 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00009 -0.00009 0.00000 0.00009 -0.00009 -0.00004 -0.00005 0.00004 -0.00003 0.00006 0.00001 -0.00005 -0.00004 0.00004 -0.00003 0.00001 0.00006 0.00003 0.00176 0.00195 -0.00166 -0.00183 -0.00081 -0.00094 -0.00071 -0.00083 0.00098 0.00109 0.00076 0.00087 -0.00004 -0.00002 0.00007 0.00009 0.00006 -0.00006 -0.00006 -0.00017 0.00024 0.00026 0.00027 0.00035 0.00037 0.00038 0.00006 0.00001 -0.00006 -0.00010 -0.00005 0.00005 0.00006 0.00016 -0.00025 -0.00027 -0.00026 -0.00036 -0.00038 -0.00038 0.00009 0.00022 -0.00013 0.00000 -0.00014 -0.00025 0.00002 -0.00009 -0.00006 -0.00017 0.00014 0.00003 0.00012 0.00024 -0.00003 0.00009 0.00015 0.00013 0.00002 0.00000 -0.00016 -0.00012 -0.00005 0.00000 -0.00004 0.00007 0.00007 0.00018 0.00004 -0.00009 -0.00007 -0.00019 0.00010 0.00008 0.00020 0.00010 0.00021 0.00008 0.00015 0.00015 -0.00030 -0.00029 0.00040 0.00026 0.00026 0.00032 0.00032 0.00015 -0.00001 -0.00001 0.00015 -0.00001 -0.00001 -0.00013 -0.00005 -0.00011 -0.00005 0.00007 0.00007 -0.00009 -0.00009 0.00014 0.00000 0.00014 0.00000 -0.00003 -0.00003 -0.00076 -0.00074 -0.00003 -0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00007 0.00000 0.00006 -0.00007 0.00000 0.00006 0.00004 -0.00013 0.00005 0.00006 -0.00016 0.00005 -0.00005 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00007 -0.00009 0.00002 0.00002 0.00009 0.00003 -0.00010 -0.00007 0.00002 0.00002 0.00003 0.00009 0.00014 -0.00300 -0.00273 0.00314 0.00281 -0.00009 0.00043 0.00060 0.00113 0.00028 -0.00022 -0.00107 -0.00157 -0.00023 -0.00027 0.00006 0.00002 0.00020 0.00007 -0.00009 -0.00023 0.00226 0.00225 0.00235 0.00255 0.00253 0.00264 0.00021 0.00028 -0.00009 -0.00002 -0.00022 -0.00006 0.00009 0.00025 -0.00229 -0.00238 -0.00227 -0.00259 -0.00268 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-0.00014 -0.00011 0.00006 -0.00001 0.00003 0.00015 0.00017 -0.00125 -0.00078 0.00148 0.00098 -0.00090 -0.00050 -0.00011 0.00029 0.00126 0.00087 -0.00031 -0.00070 -0.00027 -0.00029 0.00013 0.00010 0.00026 0.00001 -0.00015 -0.00040 0.00250 0.00251 0.00262 0.00290 0.00291 0.00302 0.00027 0.00030 -0.00015 -0.00011 -0.00027 -0.00001 0.00015 0.00041 -0.00253 -0.00265 -0.00254 -0.00295 -0.00307 -0.00295 0.00079 0.00038 0.00029 -0.00012 -0.00032 -0.00054 0.00011 -0.00011 -0.00083 -0.00043 -0.00029 0.00012 0.00035 0.00058 -0.00011 0.00012 -0.00021 -0.00018 0.00020 0.00023 0.00021 0.00018 -0.00019 -0.00022 -0.00018 0.00005 0.00007 0.00029 0.00019 -0.00005 -0.00006 -0.00031 2.66244 2.68093 2.68287 2.66244 2.68289 2.68091 2.43515 2.43515 2.45230 2.45229 2.44111 2.68898 2.68898 2.78602 2.78603 2.66690 2.67579 2.84521 2.66690 2.67580 2.84521 2.69059 2.68187 2.69059 2.68187 2.65331 2.65331 2.06713 2.06713 2.65715 2.06652 2.65715 2.06652 2.06789 2.06790 2.02595 2.02595 2.16814 2.06708 2.04796 2.16813 2.06708 2.04797 2.10506 2.06724 2.11080 2.10506 2.06724 2.11079 2.09177 2.10879 2.07066 2.09178 2.10877 2.07066 2.08808 2.07123 2.12325 2.08809 2.07121 2.12325 2.07274 2.13080 2.07952 2.07274 2.13080 2.07952 2.09746 2.09090 2.09481 2.09747 2.09090 2.09481 2.09683 2.06707 2.11914 2.09682 2.06707 2.11914 1.86470 1.86343 1.96815 1.84532 1.95748 1.95685 1.86342 1.86471 1.96815 1.84532 1.95685 1.95748 -3.14149 -2.52590 0.78355 2.52602 -0.78345 -2.86591 0.31326 0.27721 -2.82681 2.86581 -0.31336 -0.27726 2.82675 -0.00002 3.12415 -3.12739 -0.00322 0.01842 -3.12659 -3.13775 0.00042 -3.12205 -1.01596 1.05714 0.03381 2.13990 -2.07018 0.00001 -3.12417 3.12729 0.00311 -0.01842 3.12661 3.13785 -0.00030 3.12129 -1.05793 1.01518 -0.03467 2.06930 -2.14078 0.22891 -2.95141 -3.07689 0.02598 2.96863 -0.15471 -0.00710 -3.13044 -0.22893 2.95140 3.07689 -0.02597 -2.96863 0.15472 0.00708 3.13043 3.08086 -0.04383 -0.02237 3.13612 -3.08085 0.04385 0.02238 -3.13611 -0.01461 3.10817 3.13041 -0.03000 0.01463 -3.10816 -3.13041 0.02998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000046 0.006105 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.604730e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 11 12 13 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 13 14 13 14 12 17 18 19 20 21 23 27 22 24 28 19 25 20 26 21 22 29 30 25 31 26 32 33 34 1.4088 1.4186 1.4196 1.4088 1.4196 1.4186 1.2885 1.2885 1.2979 1.2979 1.2916 1.4227 1.4227 1.474 1.474 1.4112 1.416 1.5056 1.4112 1.416 1.5056 1.4239 1.4192 1.4239 1.4192 1.404 1.404 1.0939 1.0939 1.406 1.0936 1.406 1.0936 1.0943 1.0943 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-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 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 12 11 7 7 9 8 8 10 21 21 23 22 22 24 11 11 19 12 12 20 13 13 17 14 14 18 15 15 19 16 16 20 15 15 25 16 16 26 17 17 23 18 18 24 1 1 1 2 2 3 4 4 4 5 5 6 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 17 18 9 19 19 10 20 20 23 27 27 24 28 28 19 25 25 20 26 26 17 21 21 18 22 22 19 29 29 20 30 30 25 31 31 26 32 32 23 33 33 24 34 34 2 3 15 3 15 15 5 6 16 6 16 16 116.1294 116.1281 124.2312 118.4373 117.3315 124.2313 118.4373 117.3314 120.6168 118.4442 120.9342 120.6167 118.4444 120.934 119.8294 120.8507 118.6382 119.829 120.8512 118.6382 119.6365 118.6767 121.6514 119.636 118.6773 121.6512 118.7586 122.0851 119.1489 118.7588 122.0849 119.149 120.1736 119.7991 120.027 120.1735 119.7992 120.0271 120.1399 118.4261 121.4252 120.1401 118.426 121.4252 106.8456 106.775 112.7633 105.7295 112.1466 112.1176 106.774 106.8466 112.7632 105.7296 112.1174 112.1468 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 12 12 11 11 7 7 9 9 8 8 10 10 23 23 27 27 21 21 27 27 21 21 21 23 23 23 24 24 28 28 22 22 28 28 22 22 22 24 24 24 11 11 25 25 11 11 19 19 12 12 26 26 12 12 20 20 13 13 17 17 14 14 18 18 15 15 31 31 16 16 32 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 12 17 17 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 27 27 22 22 22 22 24 24 24 24 28 28 28 28 28 28 19 19 19 19 25 25 25 25 20 20 20 20 26 26 26 26 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 18 19 25 20 26 17 21 17 21 18 22 18 22 19 29 19 29 25 31 25 31 1 2 3 1 2 3 20 30 20 30 26 32 26 32 4 5 6 4 5 6 13 21 13 21 23 33 23 33 14 22 14 22 24 34 24 34 15 29 15 29 16 30 16 30 17 33 17 33 18 34 18 -180.0036 -144.652 44.9387 144.645 -44.9445 -164.1526 17.9771 15.8892 -161.9811 164.1266 -18.004 -15.8683 162.0012 0.0145 179.0173 -179.1936 -0.1907 1.0402 -179.1414 -179.7716 0.0468 -179.0235 -58.3539 60.4199 1.7711 122.4407 -118.7855 -0.0144 -179.0186 179.1887 0.1845 -1.0402 179.1423 179.7767 -0.0408 178.982 -60.4629 58.311 -1.8175 118.7376 -122.4885 13.0699 -169.1251 -176.3095 1.4955 170.1083 -8.8335 -0.413 -179.3548 -13.0688 169.1271 176.3095 -1.4946 -170.1102 8.8314 0.4122 179.3537 176.5319 -2.5008 -1.2935 179.6738 -176.5315 2.5024 1.293 -179.673 -0.8269 178.0825 179.3551 -1.7355 0.8273 -178.0819 -179.3557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.16461919999983 AuxInfo=1/0/N:23,24,25,26,21,22,15,16,17,18,19,20,27,28,1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:34FFFFFFO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;;;s11;s7s9;s8s10;;;s11;s12;s13s17;s14s18;s15s19;s16s20;s15;s16;s17s23;s18s24;s1s2s3s15;s4s5s6s16;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.113201 0.000000 2.113515 2.118870 0.000000 13.619429 13.460742 13.384438 0.000000 13.384274 13.389332 13.480618 2.113527 0.000000 13.460219 13.631266 13.389737 2.113195 2.118869 0.000000 6.304919 5.109030 5.168902 9.617152 10.179859 10.310572 0.000000 9.616268 10.309076 10.180339 6.304766 5.168764 5.108791 8.886812 0.000000 7.148552 6.432538 6.382937 7.519342 8.062953 8.150628 2.162024 7.050359 0.000000 7.518348 8.149289 8.062673 7.148665 6.383548 6.432158 7.049938 2.162018 5.457327 0.000000 6.442053 6.350561 6.428499 7.211919 7.092430 7.303508 4.148206 4.800164 2.612547 2.971677 0.000000 7.211698 7.303449 7.092618 6.441986 6.428408 6.350665 4.800692 4.148535 2.972014 2.612284 1.237234 0.000000 6.140704 5.279133 5.280804 8.710874 9.154782 9.267417 1.216419 7.671031 1.220339 5.851172 2.952235 3.589836 0.000000 8.710072 9.266229 9.154934 6.140678 5.281035 5.278842 7.670942 1.216426 5.851474 1.220341 3.589424 2.952318 6.455386 0.000000 2.415284 2.387478 2.386689 11.382466 11.305428 11.395285 4.102264 8.080975 4.737021 5.924010 4.230047 5.051664 3.765334 7.021512 0.000000 11.382275 11.395337 11.305614 2.415266 2.386658 2.387496 8.081575 4.102174 5.924850 4.737117 5.051729 4.230031 7.022102 3.765330 9.235528 0.000000 5.052844 4.992979 4.997820 8.596981 8.519247 8.641127 3.596837 5.765487 2.810411 3.699188 1.439276 2.321005 2.533138 4.594609 2.801980 6.441264 0.000000 8.596790 8.641080 8.519408 5.052840 4.997741 4.993066 5.765922 3.596937 3.699788 2.810344 2.321031 1.439249 4.595039 2.533152 6.441218 2.801993 3.658750 0.000000 4.842648 4.300227 4.305753 9.255015 9.416986 9.527712 2.304774 7.108570 2.316185 5.087375 2.480936 3.311872 1.479995 5.916221 2.427709 7.287897 1.411817 4.588954 0.000000 9.254539 9.527155 9.417153 4.842634 4.305860 4.300092 7.108797 2.304772 5.087910 2.316197 3.311683 2.480976 5.916492 1.479985 7.287609 2.427714 4.588760 1.411840 5.719728 0.000000 3.679698 2.971254 2.981730 10.659201 10.787947 10.885423 2.706495 8.159022 3.565390 6.048495 3.753836 4.591736 2.476069 7.007992 1.396795 8.666484 2.435778 5.930468 1.406660 6.984832 0.000000 10.658743 10.884962 10.788109 3.679685 2.981948 2.971028 8.159349 2.706376 6.049154 3.565475 4.591607 3.753843 7.008357 2.476051 8.666239 1.396801 5.930322 2.435782 6.984899 1.406648 8.295707 0.000000 2.821291 3.494086 3.480451 10.851961 10.570243 10.661687 4.943332 6.930124 4.994739 4.787489 3.718850 4.462701 4.288319 5.951709 1.407881 8.581638 2.423427 5.813779 2.809007 6.437788 2.431926 7.840449 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6.439834 6.370573 6.444341 7.023807 7.158066 7.301122 4.112011 5.259483 2.543001 3.435055 0.000000 7.023754 7.301010 7.158315 6.439815 6.444319 6.370655 5.259612 4.111878 3.435236 2.542810 1.291566 0.000000 6.170091 5.301279 5.279770 8.671188 9.345658 9.394030 1.288510 8.084901 1.297898 6.247938 2.875117 3.982174 0.000000 8.671267 9.393648 9.346214 6.170108 5.280164 5.300906 8.084967 1.288512 6.248071 1.297889 3.982096 2.875097 6.824891 0.000000 2.427542 2.426860 2.427232 11.244168 11.331176 11.380761 4.194987 8.275982 4.770803 6.084821 4.241707 5.019530 3.765920 7.173665 0.000000 11.244181 11.380631 11.331321 2.427540 2.427237 2.426854 8.276030 4.195062 6.084885 4.770840 5.019516 4.241715 7.173603 3.765932 9.203657 0.000000 5.061387 5.040825 5.037842 8.417484 8.547205 8.610931 3.647845 6.077062 2.794864 4.015208 1.422735 2.304526 2.505139 4.849210 2.830379 6.390890 0.000000 8.417486 8.610804 8.547390 5.061384 5.037800 5.040863 6.077145 3.647794 4.015323 2.794800 2.304514 1.422740 4.849199 2.505134 6.390900 2.830378 3.605808 0.000000 4.849846 4.306724 4.309341 9.174856 9.544046 9.604177 2.375230 7.471492 2.369368 5.435677 2.463116 3.534955 1.473985 6.232626 2.422630 7.362938 1.423877 4.711908 0.000000 9.174898 9.603936 9.544405 4.849845 4.309565 4.306508 7.471565 2.375235 5.435797 2.369364 3.534912 2.463113 6.232613 1.473989 7.362975 2.422633 4.711917 1.423873 5.954597 0.000000 3.723497 2.985486 3.002381 10.575243 10.892474 10.948812 2.787624 8.467296 3.616009 6.331356 3.751847 4.742124 2.475892 7.272524 1.411170 8.723064 2.469164 6.011157 1.404012 7.175467 0.000000 10.575284 10.948582 10.892794 3.723492 3.002742 2.985141 8.467354 2.787713 6.331453 3.616052 4.742085 3.751847 7.272488 2.475903 8.723092 1.411171 6.011157 2.469159 7.175451 1.404011 8.453383 0.000000 2.780152 3.546424 3.522021 10.656079 10.528158 10.573013 5.029535 7.053401 5.003996 4.868536 3.747836 4.254174 4.280459 6.023119 1.415977 8.465175 2.448453 5.640604 2.807843 6.415236 2.455955 7.810814 0.000000 10.656059 10.572985 10.528133 2.780158 3.521691 3.546732 7.053447 5.029564 4.868572 5.004002 4.254187 3.747849 6.023043 4.280467 8.465149 1.415976 5.640584 2.448455 6.415184 2.807847 7.810765 2.455955 7.913318 0.000000 4.185882 4.717560 4.701767 9.270833 9.128465 9.181430 4.813694 5.836424 4.198686 3.647246 2.471685 2.867690 3.795194 4.731304 2.446055 7.061839 1.419218 4.240958 2.445126 5.024848 2.841456 6.415228 1.406012 6.544646 0.000000 9.270801 9.181420 9.128432 4.185882 4.701496 4.717813 5.836490 4.813669 3.647305 4.198648 2.867715 2.471696 4.731249 3.795192 7.061812 2.446052 4.240939 1.419218 5.024805 2.445124 6.415187 2.841450 6.544636 1.406013 5.195941 0.000000 1.408787 1.418601 1.419560 12.747520 12.823082 12.866976 5.123905 9.591399 6.093361 7.403794 5.745762 6.506439 4.980566 8.543858 1.505614 10.705150 4.335888 7.887618 3.793074 8.823549 2.506443 10.196144 2.542380 9.967936 3.830838 8.563688 0.000000 12.747535 12.866830 12.823223 1.408787 1.419569 1.418592 9.591429 5.124024 7.403845 6.093412 6.506417 5.745774 8.543780 4.980578 10.705144 1.505614 7.887602 4.335886 8.823500 3.793076 10.196105 2.506446 9.967961 2.542377 8.563715 3.830834 12.207652 0.000000 4.119223 2.871822 2.900253 11.207323 11.666988 11.722469 2.451727 9.504052 3.926774 7.390125 4.616291 5.668003 2.666098 8.293597 2.197299 9.493532 3.449926 6.870295 2.159674 8.103489 1.093945 9.334616 3.459059 8.482140 3.935116 7.114454 2.738313 10.936929 0.000000 11.207390 11.722177 11.667414 4.119215 2.900945 2.871146 9.504110 2.451883 7.390231 3.926847 5.667956 4.616289 8.293567 2.666114 9.493578 2.197298 6.870302 3.449922 8.103482 2.159674 9.334629 1.093945 8.482208 3.459057 7.114508 3.935110 10.936990 2.738314 10.256905 0.000000 2.407113 3.804853 3.763600 11.376862 11.091892 11.128029 6.099044 7.196813 6.073058 5.080008 4.634634 4.960853 5.373540 6.298511 2.177139 9.103306 3.439987 6.318513 3.901305 6.911217 3.442747 8.314683 1.093568 8.681623 2.170619 7.351417 2.754774 10.591562 4.362026 8.878720 0.000000 11.376822 11.128070 11.091734 2.407132 3.763078 3.805342 7.196843 6.099078 5.080002 6.073067 4.960880 4.634648 6.298411 5.373549 9.103258 2.177140 6.318485 3.439989 6.911147 3.901309 8.314611 3.442748 8.681607 1.093568 7.351417 2.170620 10.591510 2.754772 8.878623 4.362026 9.513782 0.000000 4.837811 5.636307 5.623885 8.938157 8.581054 8.637653 5.768978 4.876408 4.852138 2.685738 2.687452 2.633469 4.667163 3.851118 3.447047 6.617823 2.165708 3.890300 3.430875 4.391089 3.935409 5.793657 2.186048 6.313116 1.094310 5.062132 4.725376 8.093725 5.028918 6.374654 2.523995 7.225608 0.000000 8.938086 8.637750 8.580849 4.837811 5.623506 5.636671 4.876478 5.768929 2.685758 4.852077 2.633531 2.687461 3.851052 4.667158 6.617765 3.447044 3.890267 2.165706 4.391029 3.430871 5.793593 3.935403 6.313074 2.186048 5.062108 1.094310 8.093664 4.725373 6.374578 5.028913 7.225571 2.523995 5.162106 0.000000 0.3988684 0.0619976 0.0549037 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= 265 265 265 265 265 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 16290 NPrTT= 87342 LenC2= 11980 LenP2D= 37691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 265 265 265 265 265 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1653.33439061360 -1653.19208019580 0.142310417795 -1653.70508334508 -0.513003149273 -1650.90772046054 2.797362884537 -1653.73519086369 -2.827470403154 -1653.91810275701 -0.182911893319 -1653.95421068645 -0.036107929435 -1653.95933472402 -0.005124037574 -1653.96262973929 -0.003295015269 -1653.96380885181 -0.001179112516 -1653.96384020549 -0.000031353684 -1653.96387618802 -0.000035982528 -1653.96387769542 -0.000001507406 -1653.96386913613 0.000008559292 -1653.96388313383 -0.000013997697 -1653.96388494926 -0.000001815428 -1653.96388508221 -0.000000132957 -1653.96388508532 -0.000000003101 -1653.96388508537 -0.000000000049 -1653.96388508537 -0.000000000007 -1653.96388508536 0.000000000016 -1653.96388509 21 1.649428377244e+03 -9.007681249702e+03 3.145886146048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.35197498e-04 -1.15706921e-03 -1.95040797e-04 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 9 9 9 9 9 9 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.005374244 -0.010439091 0.070202151 -0.019098017 0.065643341 -0.027717182 -0.012870819 -0.056910502 -0.045307614 0.005390596 0.010351089 -0.070213607 0.012858961 0.056974866 0.045235696 0.019095297 -0.065603452 0.027808884 -0.063348284 0.018909907 -0.072402339 0.063338618 -0.018725699 0.072443675 0.097938480 -0.005327537 -0.007322721 -0.097944275 0.005191102 0.007279675 -0.032917764 0.035436131 -0.005865007 0.032907635 -0.035437295 0.005863732 -0.030181317 -0.010840981 0.066898482 0.030200356 0.010802501 -0.066885466 -0.003053200 -0.000519321 0.005361661 0.003054179 0.000505020 -0.005344199 0.016690719 -0.000085600 -0.005895302 -0.016682862 0.000074940 0.005900008 -0.013194336 -0.000177515 0.011652945 0.013176604 0.000174973 -0.011657915 -0.003141849 0.002199436 -0.014152433 0.003159269 -0.002180390 0.014151310 -0.007690364 -0.002533789 0.008705980 0.007675089 0.002528228 -0.008718059 0.009997607 -0.000999820 0.008822852 -0.009979939 0.000997574 -0.008833764 0.033309987 0.001661978 0.000753263 -0.033307322 -0.001672368 -0.000763245 0.003382488 -0.000650141 0.003529307 -0.003387572 0.000646154 -0.003532994 -0.001369557 0.000002122 -0.002135451 0.001370401 0.000002517 0.002137336 -0.000693456 0.001269067 -0.003434632 0.000688890 -0.001267446 0.003434972 0.097944275 0.029862740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1654.03293709159 -1654.03335931203 -0.000422220441 -1654.03333820123 0.000021110793 -1654.03335824932 -0.000020048084 -1654.03336195825 -0.000003708932 -1654.03336564552 -0.000003687273 -1654.03351437531 -0.000148729781 -1654.03351965607 -0.000005280769 -1654.03351351111 0.000006144965 -1654.03351952090 -0.000006009790 -1654.03351991636 -0.000000395456 -1654.03351991875 -0.000000002391 -1654.03351991909 -0.000000000347 -1654.03351991907 0.000000000022 -1654.03351991912 -0.000000000044 -1654.03351991913 -0.000000000010 -1654.03351992 16 1.647128038626e+03 -8.924798699975e+03 3.106211769298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13103 0.86123 1.03161 0.90961 1.39307 1.39814 1.11985 0.48088 0.49488 0.33582 1.13104 0.86123 1.03167 0.91506 1.34812 1.17896 1.37805 0.45400 0.37110 0.48671 1.13104 0.86123 1.03169 0.91494 1.36063 1.23614 1.30811 0.46161 0.40360 0.44777 1.13103 0.86123 1.03161 0.90961 1.39307 1.39823 1.11977 0.48088 0.49493 0.33577 1.13104 0.86123 1.03169 0.91494 1.36068 1.23586 1.30833 0.46164 0.40344 0.44790 1.13104 0.86123 1.03167 0.91506 1.34808 1.17915 1.37790 0.45397 0.37121 0.48663 1.13278 0.85879 0.99409 0.93261 1.14837 1.01849 1.11347 0.33382 0.34013 0.31007 1.13278 0.85879 0.99409 0.93261 1.14845 1.01841 1.11347 0.33386 0.34008 0.31008 1.13279 0.85878 0.99315 0.93755 0.88447 1.06620 1.32531 0.19026 0.37018 0.43212 1.13279 0.85878 0.99315 0.93754 0.88442 1.06631 1.32527 0.19022 0.37023 0.43211 1.15995 0.83000 0.90847 0.83595 0.93196 1.02320 0.88578 0.03182 0.25042 0.20151 1.15995 0.83000 0.90847 0.83596 0.93195 1.02320 0.88578 0.03183 0.25043 0.20152 1.15964 0.83049 0.89274 0.64890 0.95143 0.96950 0.99291 0.08305 0.27605 0.16922 1.15964 0.83049 0.89274 0.64890 0.95143 0.96951 0.99291 0.08305 0.27604 0.16923 1.17428 0.81406 0.75678 0.40668 0.87240 0.83063 0.92723 -0.12994 0.21765 -0.20330 1.17428 0.81406 0.75678 0.40667 0.87240 0.83062 0.92723 -0.12994 0.21767 -0.20332 1.17437 0.81389 0.77277 0.35778 0.85497 0.79328 0.93794 -0.05449 0.18903 -0.02351 1.17437 0.81389 0.77277 0.35777 0.85497 0.79327 0.93794 -0.05451 0.18904 -0.02352 1.17434 0.81383 0.76251 0.38926 0.93598 0.85435 0.79627 -0.14708 0.20660 -0.05423 1.17434 0.81383 0.76251 0.38927 0.93599 0.85436 0.79625 -0.14707 0.20662 -0.05426 1.17436 0.81393 0.75476 0.59904 0.92718 0.74176 0.95106 0.14959 0.18946 0.13016 1.17436 0.81393 0.75476 0.59903 0.92719 0.74175 0.95106 0.14958 0.18946 0.13018 1.17441 0.81399 0.75673 0.58997 0.92327 0.73302 0.94712 0.06618 0.21202 0.15370 1.17441 0.81399 0.75673 0.58997 0.92327 0.73301 0.94714 0.06617 0.21203 0.15370 1.17437 0.81401 0.75647 0.56748 0.93976 0.75041 0.92638 0.06702 0.20461 0.08253 1.17437 0.81401 0.75647 0.56748 0.93976 0.75041 0.92637 0.06703 0.20461 0.08252 1.17487 0.81372 0.81407 0.35108 0.90355 0.69518 0.69030 0.10760 0.07762 0.10199 1.17487 0.81372 0.81407 0.35108 0.90355 0.69519 0.69030 0.10760 0.07761 0.10199 0.50119 0.18214 0.50119 0.18215 0.50787 0.20968 0.50786 0.20968 0.50418 0.19064 0.50418 0.19064 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 F F F F F F O O O O N N N N C C C C C C C C C C C C C C H H H H H H -0.156130 -0.155944 -0.156766 -0.156130 -0.156766 -0.155945 -0.182623 -0.182623 -0.190803 -0.190801 -0.059076 -0.059089 0.026073 0.026063 0.333534 0.333533 0.183979 0.184011 0.268164 0.268165 -0.431295 -0.431302 -0.370410 -0.370402 -0.283041 -0.283050 0.270036 0.270038 0.316672 0.316666 0.282452 0.282452 0.305180 0.305178 0.00000 -3.00167261e-06 -4.89645940e-05 3.21584000e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.0001 0.0001 -189.1668 -159.6327 -171.7102 3.2169 -10.5340 4.0362 -15.6635 13.8705 1.7930 3.2169 -10.5340 4.0362 -7.2762 96.2421 15.6363 -3.3435 38.0887 5.4736 -1.5595 34.2703 3.2195 2.0798 -19326.5596 -430.9277 -2942.3710 16.9643 -72.8362 39.2013 208.5186 -470.2463 295.0130 -2961.8917 -3228.6492 -514.0956 84.9233 -89.6005 90.1250 0 -1654.0335199 4.054E-9 7.674E-5 -11.6454577,10.312395,1.3330627,2.3916649,-7.8318061,3.0007928 C01 [X(C14H6F6N4O4)] -0.000003 -0.000049 0.0000322 @ -0.000035641 -0.000001155 0.000041495 -0.000036080 0.000021056 -0.000008498 -0.000046793 -0.000076166 -0.000030559 0.000035834 0.000001098 -0.000041463 0.000047152 0.000076795 0.000030689 0.000035942 -0.000020266 0.000008431 -0.000048076 0.000022655 -0.000092654 0.000060489 0.000010138 0.000101511 -0.000237429 0.000054189 0.000001543 0.000237765 -0.000019199 0.000007597 0.000052646 0.000155563 -0.000062719 -0.000050122 -0.000154418 0.000051000 0.000319563 -0.000055484 -0.000021931 -0.000337025 -0.000040337 -0.000007489 -0.000054404 0.000004531 0.000045429 0.000054880 -0.000007471 -0.000042786 -0.000117400 -0.000064863 -0.000060939 0.000114298 0.000067832 0.000072177 0.000055073 -0.000002583 0.000089257 -0.000047360 0.000028557 -0.000080086 -0.000058830 0.000021136 -0.000031957 0.000060368 -0.000019383 0.000032524 -0.000024539 -0.000044178 -0.000002067 0.000022207 0.000044892 0.000002661 0.000123362 0.000025674 0.000018679 -0.000125695 -0.000028547 -0.000020205 0.000090673 0.000052842 -0.000016184 -0.000090778 -0.000054081 0.000016179 0.000030226 -0.000010020 0.000025063 -0.000029723 0.000009953 -0.000024722 0.000002377 0.000000005 -0.000007192 -0.000002723 0.000000223 0.000007280 -0.000018971 -0.000010194 -0.000009588 0.000018734 0.000011206 0.000009523 402.16461919999983 AuxInfo=1/0/N:23,24,25,26,21,22,15,16,17,18,19,20,27,28,1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:34FFFFFFO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;;;s11;s7s9;s8s10;;;s11;s12;s13s17;s14s18;s15s19;s16s20;s15;s16;s17s23;s18s24;s1s2s3s15;s4s5s6s16;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000262678 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H6F6N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.16461919999983 0 1 AuxInfo=1/0/N:23,24,25,26,21,22,15,16,17,18,19,20,27,28,1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:34FFFFFFO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;;;s11;s7s9;s8s10;;;s11;s12;s13s17;s14s18;s15s19;s16s20;s15;s16;s17s23;s18s24;s1s2s3s15;s4s5s6s16;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3231.inp" -scrdir="/scratch/" chk=000262678-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 000262678 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 19 19 19 19 19 19 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000325 0.000078 0.011557 0.003177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2517.4254072908 292 696 292 102 102 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 34 34 34 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 0 402.16461919999983 AuxInfo=1/0/N:23,24,25,26,21,22,15,16,17,18,19,20,27,28,1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:34FFFFFFO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;;;s11;s7s9;s8s10;;;s11;s12;s13s17;s14s18;s15s19;s16s20;s15;s16;s17s23;s18s24;s1s2s3s15;s4s5s6s16;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270553 0.000000 2.270286 2.262618 0.000000 13.414228 13.336867 13.294756 0.000000 13.294834 13.411378 13.559868 2.270279 0.000000 13.336831 13.642303 13.411880 2.270562 2.262619 0.000000 6.447495 5.167859 5.284422 9.598837 10.379647 10.492578 0.000000 9.598771 10.492082 10.380146 6.447553 5.285273 5.167339 9.352738 0.000000 7.191982 6.527548 6.379589 7.461763 8.286289 8.239322 2.286112 7.479534 0.000000 7.461772 8.238788 8.286680 7.192077 6.379987 6.527215 7.479486 2.286108 5.904662 0.000000 6.439834 6.370573 6.444341 7.023807 7.158066 7.301122 4.112011 5.259483 2.543001 3.435054 0.000000 7.023754 7.301010 7.158315 6.439814 6.444319 6.370655 5.259613 4.111878 3.435236 2.542810 1.291566 0.000000 6.170091 5.301279 5.279771 8.671188 9.345658 9.394030 1.288510 8.084901 1.297898 6.247938 2.875118 3.982174 0.000000 8.671267 9.393647 9.346214 6.170108 5.280164 5.300906 8.084967 1.288513 6.248070 1.297890 3.982095 2.875096 6.824891 0.000000 2.427542 2.426860 2.427232 11.244168 11.331176 11.380761 4.194987 8.275981 4.770803 6.084820 4.241707 5.019530 3.765920 7.173664 0.000000 11.244181 11.380631 11.331322 2.427539 2.427236 2.426854 8.276031 4.195063 6.084885 4.770841 5.019517 4.241715 7.173604 3.765932 9.203657 0.000000 5.061386 5.040824 5.037842 8.417485 8.547205 8.610931 3.647845 6.077062 2.794865 4.015207 1.422736 2.304526 2.505140 4.849210 2.830378 6.390890 0.000000 8.417486 8.610803 8.547390 5.061384 5.037800 5.040863 6.077145 3.647795 4.015323 2.794800 2.304514 1.422740 4.849199 2.505133 6.390899 2.830379 3.605807 0.000000 4.849846 4.306724 4.309342 9.174855 9.544045 9.604177 2.375231 7.471492 2.369369 5.435676 2.463116 3.534955 1.473985 6.232625 2.422630 7.362938 1.423877 4.711908 0.000000 9.174898 9.603935 9.544405 4.849846 4.309565 4.306508 7.471565 2.375236 5.435797 2.369364 3.534911 2.463112 6.232613 1.473989 7.362974 2.422634 4.711916 1.423873 5.954597 0.000000 3.723496 2.985485 3.002381 10.575243 10.892474 10.948813 2.787625 8.467296 3.616010 6.331356 3.751848 4.742124 2.475892 7.272524 1.411170 8.723065 2.469164 6.011157 1.404012 7.175467 0.000000 10.575283 10.948581 10.892794 3.723492 3.002742 2.985141 8.467354 2.787713 6.331453 3.616052 4.742085 3.751847 7.272488 2.475903 8.723091 1.411172 6.011157 2.469159 7.175450 1.404011 8.453383 0.000000 2.780152 3.546424 3.522021 10.656078 10.528157 10.573013 5.029535 7.053400 5.003996 4.868535 3.747836 4.254174 4.280459 6.023119 1.415976 8.465175 2.448452 5.640603 2.807843 6.415236 2.455955 7.810813 0.000000 10.656058 10.572984 10.528132 2.780158 3.521691 3.546733 7.053447 5.029564 4.868571 5.004002 4.254187 3.747848 6.023043 4.280466 8.465148 1.415977 5.640584 2.448455 6.415184 2.807846 7.810765 2.455955 7.913317 0.000000 4.185882 4.717560 4.701766 9.270833 9.128465 9.181429 4.813694 5.836423 4.198686 3.647245 2.471685 2.867690 3.795194 4.731304 2.446054 7.061839 1.419218 4.240958 2.445126 5.024848 2.841456 6.415227 1.406012 6.544646 0.000000 9.270801 9.181419 9.128432 4.185882 4.701496 4.717813 5.836490 4.813669 3.647304 4.198648 2.867715 2.471696 4.731249 3.795192 7.061812 2.446052 4.240939 1.419219 5.024805 2.445124 6.415188 2.841450 6.544636 1.406012 5.195941 0.000000 1.408787 1.418600 1.419559 12.747521 12.823082 12.866976 5.123905 9.591399 6.093361 7.403794 5.745762 6.506440 4.980566 8.543858 1.505615 10.705150 4.335888 7.887618 3.793074 8.823549 2.506443 10.196144 2.542381 9.967936 3.830838 8.563689 0.000000 12.747534 12.866829 12.823222 1.408787 1.419569 1.418592 9.591429 5.124024 7.403844 6.093412 6.506416 5.745774 8.543780 4.980578 10.705143 1.505613 7.887602 4.335887 8.823500 3.793076 10.196106 2.506447 9.967961 2.542377 8.563714 3.830834 12.207652 0.000000 4.119222 2.871822 2.900253 11.207323 11.666988 11.722469 2.451728 9.504052 3.926774 7.390125 4.616292 5.668003 2.666098 8.293596 2.197299 9.493533 3.449927 6.870295 2.159675 8.103489 1.093945 9.334616 3.459059 8.482140 3.935116 7.114455 2.738312 10.936929 0.000000 11.207390 11.722177 11.667414 4.119215 2.900945 2.871146 9.504110 2.451884 7.390230 3.926847 5.667956 4.616289 8.293567 2.666114 9.493577 2.197297 6.870302 3.449922 8.103481 2.159674 9.334629 1.093945 8.482207 3.459057 7.114508 3.935110 10.936990 2.738314 10.256905 0.000000 2.407113 3.804852 3.763600 11.376862 11.091892 11.128029 6.099044 7.196813 6.073059 5.080008 4.634635 4.960854 5.373541 6.298511 2.177139 9.103306 3.439987 6.318513 3.901306 6.911217 3.442748 8.314683 1.093569 8.681623 2.170620 7.351418 2.754775 10.591562 4.362026 8.878720 0.000000 11.376822 11.128070 11.091734 2.407132 3.763078 3.805342 7.196844 6.099079 5.080002 6.073068 4.960880 4.634648 6.298411 5.373549 9.103258 2.177141 6.318486 3.439990 6.911147 3.901310 8.314612 3.442749 8.681607 1.093569 7.351418 2.170620 10.591511 2.754772 8.878624 4.362026 9.513783 0.000000 4.837810 5.636306 5.623885 8.938157 8.581054 8.637653 5.768979 4.876408 4.852139 2.685738 2.687453 2.633470 4.667163 3.851118 3.447047 6.617824 2.165708 3.890300 3.430875 4.391089 3.935410 5.793657 2.186048 6.313116 1.094310 5.062133 4.725376 8.093725 5.028919 6.374655 2.523995 7.225609 0.000000 8.938086 8.637749 8.580849 4.837811 5.623506 5.636671 4.876478 5.768930 2.685758 4.852077 2.633531 2.687460 3.851051 4.667157 6.617765 3.447045 3.890268 2.165707 4.391029 3.430871 5.793593 3.935404 6.313073 2.186048 5.062107 1.094310 8.093665 4.725373 6.374578 5.028913 7.225571 2.523996 5.162107 0.000000 C14H6F6N4O4 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 0 402.16461919999983 AuxInfo=1/0/N:23,24,25,26,21,22,15,16,17,18,19,20,27,28,1,2,3,4,5,6,11,12,13,14,7,9,8,10/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:34FFFFFFO1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHH/rB:;;;;;;;;;;s11;s7s9;s8s10;;;s11;s12;s13s17;s14s18;s15s19;s16s20;s15;s16;s17s23;s18s24;s1s2s3s15;s4s5s6s16;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3988684 0.0619976 0.0549037 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= 16290 NPrTT= 87342 LenC2= 11980 LenP2D= 37691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 265 265 265 265 265 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1653.34576317144 -1653.54921262400 -0.203449452563 -1653.22045991002 0.328752713982 -1650.66210717361 2.558352736404 -1650.66205069013 0.000056483489 -1650.96610108728 -0.304050397157 -1651.16372248507 -0.197621397788 -1639.74139554601 11.422326939062 -1651.90395460579 -12.162559059785 -1650.14869304011 1.755261565687 -1653.79420930277 -3.645516262659 -1653.72095799165 0.073251311120 -1653.18794650790 0.533011483742 -1653.87567380947 -0.687727301566 -1654.00316077985 -0.127486970383 -1654.02127831680 -0.018117536949 -1654.03093861865 -0.009660301851 -1654.03323929144 -0.002300672789 -1654.03340692343 -0.000167631986 -1654.03344399307 -0.000037069644 -1654.03344966729 -0.000005674224 -1654.03345081990 -0.000001152601 -1654.03345088194 -0.000000062040 -1654.03345090947 -0.000000027536 -1654.03345091118 -0.000000001705 -1654.03345091152 -0.000000000341 -1654.03345091163 -0.000000000116 -1654.03345091163 0.000000000005 -1654.03345091 28 1.647128230043e+03 -8.924799047456e+03 3.106211959210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278386 IEndB= 278386 NGot= 402653184 MDV= 402476995 LenX= 402476995 LenY= 402391290 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.36D+03 1.82D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.47D+03 8.06D+00. 102 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.94D+00 1.44D-01. 102 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 6.64D-03 5.91D-03. 102 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.68D-06 1.42D-04. 34 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.48D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 6.27D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 547 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.650 -19.591 243.343 5.796 -2.008 90.325 806.508 -84.782 602.864 46.290 -15.142 162.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4955.800S Wed Mar 7 09:03:56 2018 -24.33280 -24.33280 -24.32521 -24.32520 -24.32498 -24.32497 -18.83630 -18.83630 -18.83255 -18.83255 -14.24376 -14.24376 -14.11549 -14.11534 -10.18055 -10.18055 -10.02044 -10.02044 -10.01615 -10.01615 -9.99275 -9.99275 -9.98470 -9.98470 -9.97978 -9.97978 -9.97299 -9.97299 -1.21377 -1.21377 -1.14192 -1.14187 -1.13992 -1.13991 -1.13208 -1.13208 -1.02206 -0.98702 -0.98620 -0.87880 -0.86370 -0.81457 -0.79464 -0.78438 -0.76205 -0.73027 -0.69075 -0.69063 -0.67942 -0.64289 -0.62183 -0.60783 -0.58978 -0.58167 -0.54974 -0.54499 -0.54403 -0.54261 -0.53943 -0.53942 -0.53003 -0.50531 -0.50268 -0.50083 -0.49945 -0.49459 -0.48994 -0.47172 -0.46420 -0.45429 -0.44810 -0.44775 -0.43188 -0.43072 -0.41446 -0.41401 -0.41146 -0.41103 -0.40164 -0.39883 -0.39382 -0.39058 -0.38630 -0.38278 -0.37943 -0.37541 -0.36801 -0.36697 -0.36695 -0.36675 -0.36663 -0.31621 -0.30386 -0.30314 -0.30082 -0.29890 -0.29306 -0.28638 -0.28254 -0.27418 -0.26804 -0.23478 -0.17995 -0.16985 -0.15882 -0.11476 -0.09616 -0.08845 -0.08752 0.00299 0.00337 0.01019 0.01106 0.01596 0.01865 0.03040 0.03074 0.06216 0.07454 0.07609 0.08397 0.09017 0.09519 0.10704 0.11367 0.12688 0.12840 0.13299 0.14180 0.14416 0.15264 0.16930 0.17028 0.18584 0.19408 0.20539 0.20720 0.21181 0.21508 0.21691 0.22438 0.24020 0.24591 0.24980 0.25444 0.25445 0.26151 0.26274 0.26682 0.27956 0.28006 0.28397 0.29053 0.30151 0.31429 0.31813 0.32068 0.33182 0.33284 0.33698 0.33731 0.33800 0.35125 0.35213 0.35378 0.36048 0.36961 0.37179 0.38134 0.38409 0.39648 0.39874 0.40573 0.41044 0.44368 0.44741 0.45576 0.45788 0.46682 0.47385 0.49206 0.49915 0.51241 0.51444 0.53514 0.55105 0.55131 0.55691 0.56114 0.57848 0.58207 0.59489 0.60196 0.60416 0.60864 0.62995 0.63041 0.65600 0.65939 0.67155 0.67434 0.68202 0.69405 0.69660 0.73195 0.73530 0.74213 0.75093 0.75105 0.75530 0.78740 0.79275 0.79842 0.80645 0.81577 0.83541 0.85673 0.85925 0.87751 0.87836 0.90169 0.91218 0.91896 0.93187 0.93458 0.93687 0.95564 0.95566 0.96940 0.97885 0.99178 1.00486 1.02803 1.02924 1.05696 1.06272 1.06338 1.06463 1.09231 1.10532 1.12089 1.12128 1.14650 1.15657 1.25021 1.26166 1.28863 1.30044 1.33337 1.34246 1.36328 1.39312 1.40999 1.43947 1.53275 1.57340 1.71275 1.72275 1.74358 1.74534 1.84200 1.84447 2.16877 2.17284 22.16763 22.18380 22.37055 22.37111 22.48518 22.49437 22.53166 22.53409 22.59329 22.60758 22.65467 22.65708 22.71872 22.72071 31.30905 31.31143 31.37887 31.49695 41.41740 41.42673 41.51698 41.51971 52.87334 52.87367 52.91245 52.91256 53.03838 53.04007 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 F F F F F F O O O O N N N N C C C C C C C C C C C C C C H H H H H H -0.156161 -0.155935 -0.156746 -0.156161 -0.156746 -0.155937 -0.182597 -0.182597 -0.190769 -0.190767 -0.059054 -0.059065 0.026036 0.026025 0.333835 0.333835 0.183936 0.183967 0.268151 0.268154 -0.431353 -0.431359 -0.370590 -0.370581 -0.283060 -0.283070 0.269978 0.269979 0.316681 0.316675 0.282466 0.282466 0.305183 0.305181 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F F F F O O O O N N N N C C C C C C C C C C C C C C -0.156161 -0.155935 -0.156746 -0.156161 -0.156746 -0.155937 -0.182597 -0.182597 -0.190769 -0.190767 -0.059054 -0.059065 0.026036 0.026025 0.333835 0.333835 0.183936 0.183967 0.268151 0.268154 -0.114672 -0.114684 -0.088124 -0.088115 0.022123 0.022111 0.269978 0.269979 0.00000 4.74367983e-06 3.71254875e-05 -4.14820073e-05 4.09650431e+02 -1.95907738e+01 2.43342618e+02 5.79564544e+00 -2.00773778e+00 9.03252968e+01 -13.3371 -12.8870 -6.4442 -5.3239 -2.2088 -0.0011 -0.0009 -0.0007 16.3533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2864 -12.8868 16.3533 24.4506 31.4083 59.8646 63.7948 85.3457 89.9611 107.5337 120.5656 130.4797 135.4843 142.6075 148.4228 203.1050 224.1870 263.5129 264.6298 285.7723 310.1158 317.2540 335.3139 356.2088 384.7534 385.3597 392.9078 409.2695 414.2277 433.9818 461.8478 471.6471 489.4498 503.5751 508.7239 560.2728 574.6212 588.2397 593.2982 611.7818 635.3145 652.1064 655.8855 680.8393 687.4608 697.5256 697.6271 726.9842 747.4900 772.7817 807.4835 847.7996 854.8381 868.8369 873.5821 929.4850 929.5068 982.6016 982.9204 997.7319 998.0914 1014.6643 1014.8828 1052.5298 1054.0021 1064.9630 1071.7874 1145.4116 1160.8441 1169.2480 1195.9073 1199.1027 1242.1608 1244.1362 1251.7280 1292.7642 1294.9512 1351.7919 1352.4015 1375.2827 1378.3884 1422.3739 1422.8368 1452.2843 1477.3569 1482.0593 1562.9099 1566.5128 1616.0711 1617.8372 3164.2335 3164.3088 3176.0136 3176.0165 3182.4641 3182.4719 17.2214 18.8634 15.5622 11.9738 9.0719 9.7407 12.5651 13.1393 12.7462 14.8634 11.4616 10.0253 6.0829 10.3430 6.2080 10.7631 10.9526 11.9471 10.2958 13.7694 11.4754 13.0999 9.8329 9.3078 8.7642 10.6062 9.7494 4.7263 5.9809 5.9181 8.5669 7.9700 7.3239 13.0306 13.4026 7.2463 8.8261 5.7156 6.9917 5.9267 8.5204 8.5934 9.1079 4.7418 7.9735 12.1338 9.9433 7.1279 5.1919 8.0898 3.7025 6.3948 1.9759 3.1158 1.8874 1.4697 1.4692 1.6163 1.6196 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