Gaussian 09 GINC-KIMIK2080 CBGUSER 000275352 EM64L-G09RevD.01 26-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 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,17,18,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s2s6;s7;s8;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20422.inp" -scrdir="/scratch/" chk=000275352.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 000275352 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 11 15 12 16 15 16 6 7 11 19 8 12 20 9 13 21 10 14 22 10 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 18 37 38 39 40 41 42 1.4637 1.3734 1.4637 1.3733 1.2113 1.2113 1.5503 1.5493 1.534 1.1297 1.5493 1.534 1.1297 1.5402 1.5313 1.1214 1.5402 1.5313 1.1214 1.5332 1.1058 1.1055 1.1058 1.1055 1.1024 1.1055 1.1024 1.1055 1.095 1.0961 1.0972 1.0961 1.0972 1.095 1.4888 1.4888 1.0991 1.1012 1.1048 1.0991 1.1012 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 13 6 6 6 10 10 14 7 7 7 10 10 23 8 8 8 9 9 25 1 1 1 5 5 27 2 2 2 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 1 1 3 2 2 4 15 15 15 37 37 38 16 16 16 40 40 41 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 11 19 11 19 19 8 12 20 12 20 20 9 13 21 13 21 21 10 14 22 14 22 22 10 23 24 23 24 24 9 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 17 17 4 18 18 37 38 39 38 39 39 40 41 42 41 42 42 118.7788 118.7785 111.1293 110.6779 107.52 113.4281 107.183 106.5612 111.1301 110.6771 107.5205 113.4283 107.1818 106.5618 111.498 111.9596 106.7382 111.1322 107.7278 107.5098 111.4986 111.959 106.7382 111.1317 107.7283 107.5101 110.6562 109.8779 110.3519 109.9348 110.1824 105.7249 110.6565 109.8777 110.3518 109.9349 110.1822 105.725 108.8334 108.6021 100.6628 113.9682 113.5527 110.2815 108.8341 108.6005 100.6627 113.9679 113.5538 110.2815 111.3262 112.2435 111.1622 107.4246 107.4437 106.9869 112.2439 111.162 111.3257 106.9871 107.4248 107.4436 122.5168 108.9315 128.5508 122.5177 108.9324 128.549 111.3074 112.4148 109.8084 108.5673 107.7388 106.7973 111.3065 112.4147 109.8099 108.5674 107.7373 106.7981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 15 15 15 11 11 16 16 16 12 12 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 13 13 13 21 21 21 5 5 5 9 9 9 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 15 15 12 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 5 27 28 3 17 6 29 30 4 18 8 12 20 8 12 20 8 12 20 9 13 21 9 13 21 9 13 21 1 27 28 1 27 28 1 27 28 10 14 22 10 14 22 10 14 22 2 29 30 2 29 30 2 29 30 10 23 24 10 23 24 10 23 24 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 34 35 36 34 35 36 34 35 36 8 25 26 8 25 26 8 25 26 37 38 39 37 38 39 40 41 42 40 41 42 -77.1708 47.4169 163.2364 -7.1009 173.207 -77.1702 47.4167 163.2355 -7.088 173.2202 -53.3579 73.6172 -170.3655 73.617 -159.4079 -43.3907 -170.3663 -43.3912 72.626 54.7771 179.9889 -62.6227 -70.6761 54.5357 171.9241 171.9911 -62.7971 54.5914 109.0558 -12.3083 -139.7249 -125.25 113.3859 -14.0307 -7.5552 -128.9193 103.6641 54.7756 179.9867 -62.625 -70.6772 54.5338 171.9221 171.99 -62.7989 54.5894 109.0692 -12.2932 -139.7105 -125.236 113.4016 -14.0157 -7.5422 -128.9047 103.678 -56.9535 -178.5386 65.262 177.3757 55.7905 -60.4088 59.8465 -61.7387 -177.9381 172.9679 -66.5693 53.2185 -61.6187 58.844 178.6318 56.043 176.5057 -63.7065 -56.9517 -178.5372 65.2637 177.3782 55.7928 -60.4063 59.8487 -61.7367 -177.9359 -66.5836 53.2046 172.9535 58.8295 178.6177 -61.6333 176.4917 -63.7201 56.0288 57.7043 179.2559 -64.6103 179.2559 -59.1924 56.9413 -64.6104 56.9413 173.075 143.2426 21.1971 -97.5427 -36.4254 -158.4709 82.7893 143.2355 21.1906 -97.5511 -36.4321 -158.477 82.7812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11388 LenP2D= 36831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.47D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00318 0.00352 0.00434 0.00467 0.00523 0.00700 0.00849 0.00914 0.00923 0.01187 0.01470 0.01902 0.01963 0.02044 0.03068 0.03268 0.03453 0.03797 0.04232 0.04294 0.04365 0.04497 0.04758 0.04802 0.04904 0.04922 0.04937 0.04971 0.05214 0.05369 0.05399 0.05425 0.05505 0.05517 0.05653 0.05664 0.06192 0.06504 0.07316 0.07368 0.07658 0.07759 0.07985 0.08081 0.08097 0.08984 0.11084 0.11699 0.11802 0.12604 0.13757 0.14647 0.14958 0.15901 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16024 0.16237 0.16617 0.17059 0.17399 0.19452 0.19546 0.22019 0.23695 0.24992 0.24997 0.25000 0.25212 0.25819 0.26043 0.26307 0.27051 0.28172 0.28197 0.28723 0.29055 0.29304 0.29312 0.30162 0.30595 0.30810 0.31418 0.31997 0.32631 0.33045 0.33077 0.33083 0.33095 0.33144 0.33155 0.33163 0.33268 0.33417 0.33424 0.33551 0.33582 0.33625 0.33722 0.33780 0.33894 0.33998 0.34120 0.34190 0.34241 0.34377 0.34624 0.36506 0.46857 0.50338 0.52644 0.82113 0.99340 RFO step: Lambda=-2.84939911D-07. 1 2 3 0.00164572 0.00000220 0.00000000 0.00000202 0.00000011 0.00000011 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 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.83602 2.63952 2.83605 2.63955 2.37116 2.37115 2.95724 2.95125 2.93245 2.09280 2.95126 2.93245 2.09283 2.92754 2.91874 2.10317 2.92759 2.91875 2.10318 2.92211 2.09391 2.09995 2.09392 2.09995 2.08783 2.07953 2.08783 2.07952 2.09037 2.09056 2.08966 2.09056 2.08967 2.09037 2.85603 2.85601 2.08083 2.07927 2.09001 2.08084 2.07927 2.09002 2.02993 2.03002 1.93826 1.93780 1.86594 1.99042 1.87264 1.85111 1.93819 1.93785 1.86593 1.99055 1.87270 1.85094 1.94456 1.97365 1.85078 1.96196 1.85920 1.86437 1.94459 1.97371 1.85071 1.96197 1.85918 1.86434 1.94220 1.91265 1.91412 1.92586 1.91020 1.85688 1.94222 1.91264 1.91408 1.92587 1.91021 1.85689 1.93104 1.88075 1.79362 1.95420 1.98215 1.91319 1.93092 1.88074 1.79367 1.95431 1.98211 1.91321 1.93072 1.95589 1.94116 1.87083 1.88613 1.87592 1.95591 1.94115 1.93073 1.87594 1.87081 1.88612 2.15297 1.93497 2.19488 2.15300 1.93499 2.19483 1.91862 1.94369 1.88883 1.93158 1.88631 1.89321 1.91861 1.94373 1.88875 1.93158 1.88632 1.89323 -1.39700 0.74469 2.76447 -0.09582 3.01818 -1.39825 0.74348 2.76331 -0.09621 3.01775 -0.94702 1.28719 -2.98458 1.28703 -2.76194 -0.75053 -2.98456 -0.75035 1.26107 0.95857 -3.09484 -1.05746 -1.24669 0.98309 3.02047 2.99200 -1.06141 0.97597 2.01785 -0.08047 -2.25893 -2.05984 2.12503 -0.05343 -0.00294 -2.10126 2.00347 0.95851 -3.09480 -1.05747 -1.24686 0.98301 3.02034 2.99191 -1.06140 0.97593 2.01489 -0.08340 -2.26194 -2.06274 2.12215 -0.05639 -0.00582 -2.10411 2.00054 -0.97525 -3.11007 1.14082 3.07186 0.93705 -1.09525 1.03559 -1.09922 -3.13152 3.00972 -1.18682 0.91349 -1.05280 1.03384 3.13415 0.98038 3.06702 -1.11585 -0.97524 -3.11007 1.14083 3.07176 0.93693 -1.09536 1.03552 -1.09931 -3.13159 -1.18723 0.91311 3.00931 1.03353 3.13387 -1.05311 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0.00010 0.00003 -0.00009 -0.00018 0.00026 -0.00007 -0.00017 0.00024 0.00002 -0.00017 0.00013 0.00009 0.00005 -0.00012 0.00003 -0.00014 0.00007 0.00009 0.00007 -0.00011 -0.00011 -0.00011 -0.00004 -0.00007 -0.00020 -0.00098 -0.00094 -0.00083 -0.00037 -0.00045 0.00008 -0.00010 -0.00018 -0.00019 -0.00036 -0.00044 -0.00015 -0.00033 -0.00041 -0.00017 -0.00032 -0.00028 -0.00005 -0.00021 -0.00016 -0.00009 -0.00025 -0.00020 0.00103 0.00103 0.00117 0.00099 0.00099 0.00113 0.00109 0.00109 0.00123 -0.00017 -0.00028 -0.00026 -0.00013 -0.00024 -0.00022 -0.00010 -0.00021 -0.00019 -0.00083 -0.00083 -0.00075 -0.00084 -0.00084 -0.00075 -0.00072 -0.00072 -0.00064 0.00004 0.00002 0.00003 0.00032 0.00031 0.00032 0.00019 0.00018 0.00019 0.00293 0.00307 0.00301 0.00266 0.00281 0.00274 0.00282 0.00297 0.00290 0.00001 -0.00001 0.00000 0.00022 0.00020 0.00022 0.00011 0.00009 0.00011 0.00278 0.00273 0.00264 0.00256 0.00251 0.00243 0.00271 0.00266 0.00257 0.00014 0.00007 0.00005 0.00006 0.00000 -0.00002 0.00003 -0.00004 -0.00006 0.00384 0.00383 0.00399 0.00370 0.00369 0.00385 0.00387 0.00383 0.00400 0.00377 0.00374 0.00391 2.83605 2.63997 2.83608 2.64002 2.37107 2.37105 2.95747 2.95103 2.93240 2.09283 2.95105 2.93241 2.09287 2.92753 2.91863 2.10326 2.92761 2.91864 2.10328 2.92214 2.09388 2.09997 2.09388 2.09996 2.08783 2.07960 2.08781 2.07958 2.09039 2.09057 2.08965 2.09057 2.08966 2.09038 2.85601 2.85597 2.08080 2.07927 2.09002 2.08081 2.07927 2.09003 2.02964 2.02980 1.93841 1.93779 1.86586 1.99013 1.87281 1.85118 1.93828 1.93789 1.86584 1.99034 1.87291 1.85090 1.94444 1.97347 1.85093 1.96203 1.85928 1.86441 1.94447 1.97358 1.85082 1.96204 1.85926 1.86436 1.94226 1.91254 1.91422 1.92590 1.91011 1.85687 1.94228 1.91253 1.91416 1.92591 1.91013 1.85689 1.93110 1.88073 1.79378 1.95418 1.98199 1.91320 1.93090 1.88073 1.79385 1.95436 1.98191 1.91323 1.93063 1.95600 1.94106 1.87094 1.88617 1.87586 1.95602 1.94105 1.93063 1.87590 1.87091 1.88615 2.15288 1.93479 2.19514 2.15293 1.93482 2.19507 1.91864 1.94352 1.88896 1.93166 1.88636 1.89309 1.91864 1.94359 1.88882 1.93168 1.88638 1.89313 -1.39711 0.74458 2.76444 -0.09589 3.01798 -1.39923 0.74255 2.76247 -0.09658 3.01730 -0.94694 1.28709 -2.98475 1.28684 -2.76231 -0.75097 -2.98471 -0.75068 1.26066 0.95840 -3.09516 -1.05774 -1.24674 0.98288 3.02031 2.99191 -1.06166 0.97577 2.01888 -0.07944 -2.25776 -2.05885 2.12602 -0.05230 -0.00185 -2.10017 2.00469 0.95834 -3.09508 -1.05773 -1.24699 0.98277 3.02012 2.99181 -1.06161 0.97575 2.01406 -0.08424 -2.26268 -2.06358 2.12131 -0.05714 -0.00654 -2.10483 1.99991 -0.97522 -3.11004 1.14086 3.07219 0.93736 -1.09492 1.03578 -1.09905 -3.13133 3.01265 -1.18374 0.91650 -1.05014 1.03665 3.13689 0.98320 3.06999 -1.11295 -0.97524 -3.11009 1.14083 3.07198 0.93713 -1.09514 1.03563 -1.09922 -3.13149 -1.18446 0.91584 3.01196 1.03609 3.13638 -1.05068 3.06939 -1.11350 0.98261 0.98214 3.10924 -1.13629 3.10923 -1.04685 0.99081 -1.13634 0.99077 3.02843 2.58564 0.43840 -1.64086 -0.58449 -2.73173 1.47219 2.58562 0.43832 -1.64094 -0.58451 -2.73180 1.47212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000022 0.008942 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.151874e-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 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 11 15 12 16 15 16 6 7 11 19 8 12 20 9 13 21 10 14 22 10 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 18 37 38 39 40 41 42 1.5008 1.3968 1.5008 1.3968 1.2548 1.2548 1.5649 1.5617 1.5518 1.1075 1.5617 1.5518 1.1075 1.5492 1.5445 1.1129 1.5492 1.5445 1.113 1.5463 1.1081 1.1112 1.1081 1.1112 1.1048 1.1004 1.1048 1.1004 1.1062 1.1063 1.1058 1.1063 1.1058 1.1062 1.5113 1.5113 1.1011 1.1003 1.106 1.1011 1.1003 1.106 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 13 6 6 6 10 10 14 7 7 7 10 10 23 8 8 8 9 9 25 1 1 1 5 5 27 2 2 2 6 6 29 7 7 7 31 31 32 8 8 8 34 34 35 1 1 3 2 2 4 15 15 15 37 37 38 16 16 16 40 40 41 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 7 11 19 11 19 19 8 12 20 12 20 20 9 13 21 13 21 21 10 14 22 14 22 22 10 23 24 23 24 24 9 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 3 17 17 4 18 18 37 38 39 38 39 39 40 41 42 41 42 42 116.3065 116.3116 111.0542 111.0276 106.9106 114.0425 107.2945 106.0607 111.05 111.0305 106.9099 114.0501 107.2975 106.0512 111.4154 113.0816 106.0421 112.4118 106.5241 106.8203 111.4168 113.0852 106.0381 112.4128 106.5232 106.8186 111.2799 109.5866 109.6707 110.3435 109.4464 106.3915 111.2808 109.5863 109.6686 110.344 109.4469 106.392 110.6406 107.7589 102.767 111.9676 113.5691 109.618 110.6338 107.7583 102.7695 111.9734 113.5666 109.6191 110.6222 112.0644 111.2202 107.1905 108.0674 107.4824 112.0654 111.2196 110.6224 107.4835 107.1895 108.0666 123.3562 110.8654 125.7574 123.3576 110.8668 125.7546 109.9286 111.3653 108.2222 110.6713 108.0775 108.4728 109.9284 111.3674 108.2177 110.6717 108.0781 108.4743 -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 = -0.0001|-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 = -0.0001|-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 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 15 11 11 16 16 16 12 12 7 7 7 11 11 11 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 12 12 12 20 20 20 5 5 5 8 8 8 20 20 20 5 5 5 13 13 13 21 21 21 5 5 5 9 9 9 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 10 10 10 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 11 11 11 15 15 12 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 5 27 28 3 17 6 29 30 4 18 8 12 20 8 12 20 8 12 20 9 13 21 9 13 21 9 13 21 1 27 28 1 27 28 1 27 28 10 14 22 10 14 22 10 14 22 2 29 30 2 29 30 2 29 30 10 23 24 10 23 24 10 23 24 31 32 33 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 34 35 36 34 35 36 34 35 36 8 25 26 8 25 26 8 25 26 37 38 39 37 38 39 40 41 42 40 41 -80.0423 42.6675 158.3926 -5.4898 172.9291 -80.114 42.5984 158.3258 -5.5124 172.9044 -54.2603 73.7505 -171.0038 73.7414 -158.2478 -43.0021 -171.0028 -42.9919 72.2538 54.9219 -177.3211 -60.5879 -71.43 56.327 173.0602 171.4287 -60.8142 55.9189 115.6142 -4.6106 -129.4271 -118.02 121.7552 -3.0613 -0.1686 -120.3934 114.7901 54.9186 -177.319 -60.5886 -71.4401 56.3224 173.0528 171.424 -60.8135 55.9169 115.4447 -4.7786 -129.5995 -118.1865 121.5902 -3.2307 -0.3333 -120.5566 114.6225 -55.8779 -178.1936 65.3644 176.0048 53.6891 -62.753 59.335 -62.9808 -179.4228 172.4443 -67.9997 52.3393 -60.3211 59.2348 179.5738 56.1714 175.7274 -63.9336 -55.8773 -178.1941 65.3647 175.9986 53.6819 -62.7594 59.3309 -62.9859 -179.4271 -68.0234 52.3172 172.421 59.2168 179.5574 -60.3387 175.7077 -63.9517 56.1522 56.2644 178.1424 -65.1071 178.1418 -59.9803 56.7703 -65.1088 56.7691 173.5197 147.9264 24.8995 -94.2432 -33.7009 -156.7278 84.1294 147.9234 24.8947 -94.2483 -33.7061 -156.7348 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:13,14,17,18,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s2s6;s7;s8;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.798332 0.000000 2.267570 3.752766 0.000000 3.752529 2.267572 3.401838 0.000000 2.438294 3.443617 3.213077 3.153135 0.000000 3.443488 2.438306 3.153042 3.212960 1.550298 0.000000 3.618094 4.414190 4.752150 4.186218 1.549263 2.556408 0.000000 4.414081 3.617991 4.185897 4.752033 2.556413 1.549253 2.966172 0.000000 4.533813 5.153329 5.467625 5.450042 2.553671 2.982735 1.540173 2.527646 0.000000 5.153294 4.533767 5.449822 5.467732 2.982741 2.553671 2.527642 1.540172 1.533232 0.000000 1.463683 4.517820 2.745318 4.058405 1.534029 2.536971 2.577467 3.162771 3.180871 3.782339 0.000000 4.517682 1.463698 4.058463 2.745313 2.536946 1.534015 3.162741 2.577450 3.782331 3.180880 3.861623 0.000000 3.719706 5.643884 5.439586 4.869399 2.553314 3.924520 1.531299 4.397286 2.533290 3.889166 3.023477 4.528915 0.000000 5.643732 3.719455 4.868994 5.439329 3.924511 2.553292 4.397262 1.531293 3.889160 2.533277 4.528954 3.023432 5.878946 0.000000 1.373362 4.359908 1.211306 3.369884 3.105739 3.601519 4.542650 4.729903 5.458268 5.765875 2.442130 4.503909 4.897067 5.676831 0.000000 4.359959 1.373349 3.370207 1.211312 3.601734 3.105737 4.730176 4.542559 5.766041 5.458308 4.504090 2.442128 5.677190 4.896792 3.745783 0.000000 2.330093 5.286763 2.435469 3.808393 4.311749 4.942698 5.630827 6.173971 6.715637 7.142994 3.711585 5.621784 5.711044 7.106839 1.488788 4.347012 0.000000 5.287131 2.330098 3.809129 2.435459 4.943073 4.311891 6.174319 5.630824 7.143220 6.715698 5.622233 3.711613 7.107313 5.710798 4.347398 1.488791 4.694194 0.000000 2.353652 3.214352 3.146908 2.241455 1.129745 2.175833 2.170411 3.509378 3.503095 3.952275 2.148849 2.624532 2.794755 4.719182 2.831961 2.981310 3.753196 4.349522 0.000000 3.214152 2.353654 2.241252 3.146558 2.175842 1.129748 3.509384 2.170389 3.952265 3.503084 2.624565 2.148846 4.719211 2.794730 2.980975 2.831843 4.349036 3.753330 2.569686 0.000000 4.385892 4.097506 5.276841 3.964010 2.158378 2.779626 1.121442 3.315057 2.163706 2.743764 3.505561 2.794082 2.153103 4.527013 5.135809 4.481529 6.141422 5.963333 2.416912 3.825540 0.000000 4.097407 4.385798 3.963555 5.276661 2.779653 2.158370 3.315097 1.121445 2.743798 2.163714 2.794132 3.505542 4.527096 2.153103 4.481228 5.135710 5.963033 6.141460 3.825551 2.416872 3.961889 0.000000 5.459516 5.992420 6.539388 6.243898 3.510901 3.990778 2.180187 3.489104 1.105833 2.174817 4.167809 4.562416 2.746558 4.700349 6.461336 6.620323 7.650154 8.039046 4.328969 5.012566 2.503504 3.756097 0.000000 4.302883 5.766366 5.373223 5.968667 2.848466 3.399690 2.185981 2.812961 1.105479 2.177714 2.899659 4.509313 2.790406 4.205000 5.319476 6.298345 6.594230 7.607854 3.882836 4.157752 3.092480 2.564514 1.762833 0.000000 5.992372 5.459432 6.243572 6.539459 3.990779 3.510896 3.489103 2.180184 2.174820 1.105834 4.562413 4.167821 4.700363 2.746558 6.620110 6.461329 8.038808 7.650153 5.012571 4.328946 3.756070 2.503495 2.507228 2.496450 0.000000 5.766346 4.302851 5.968547 5.373431 3.399706 2.848481 2.812953 2.185978 2.177711 1.105478 4.509333 2.899692 4.204986 2.790370 6.298218 5.319551 7.607615 6.594263 4.157779 3.882845 2.564474 3.092484 2.496445 3.092332 1.762833 0.000000 2.094541 4.631766 2.539478 4.597431 2.223174 2.580852 3.304704 2.855791 3.503034 3.769330 1.102403 4.072704 3.970774 4.038581 2.640402 4.784254 4.052003 5.739810 2.977550 2.389941 4.211108 2.189235 4.558973 3.068510 4.380463 4.621991 0.000000 1.990832 5.515898 3.744471 4.924807 2.220550 3.426435 2.640043 3.789280 3.087662 4.055160 1.105545 4.712470 2.599078 5.246926 3.249613 5.497541 4.307316 6.666423 2.828102 3.679790 3.710167 3.318539 3.902152 2.570007 4.719462 4.851372 1.811752 0.000000 4.631546 2.094534 4.597466 2.539510 2.580782 2.223159 2.855832 3.304795 3.769475 3.503237 4.072633 1.102404 4.038551 3.970840 4.784012 2.640375 5.739249 4.051944 2.389771 2.977474 2.189318 4.211169 4.380654 4.622087 4.559191 3.068789 4.546396 4.780456 0.000000 5.515761 1.990837 4.924871 3.744480 3.426346 2.220545 3.789083 2.640013 4.054991 3.087536 4.712451 1.105537 5.246718 2.599103 5.497377 3.249599 6.666005 4.307312 3.679703 2.828197 3.318265 3.710154 4.719268 4.851237 3.902056 2.569845 4.780523 5.514636 1.811746 0.000000 4.810042 6.384953 6.511173 5.698275 3.508369 4.730781 2.182544 5.027584 2.808086 4.208006 4.069280 5.170776 1.094998 6.453983 5.989092 6.501706 6.771084 7.965542 3.754383 5.631858 2.470734 5.233053 2.568442 3.174162 4.899325 4.385032 4.954215 3.568028 4.574166 5.751536 0.000000 3.455057 6.248629 5.388394 5.459397 2.883223 4.301088 2.194757 4.629228 2.800419 4.236551 2.767422 5.191294 1.096073 6.158039 4.770822 6.246459 5.580584 7.607092 3.273617 4.947207 3.090936 4.488013 3.087421 2.606707 4.911673 4.785927 3.648981 1.984757 4.868135 5.928207 1.766125 0.000000 3.531142 5.558735 5.319962 4.370910 2.763082 4.215807 2.182132 5.010661 3.494738 4.702440 3.263275 4.642842 1.097165 6.451218 4.624130 5.342951 5.193906 6.734398 2.546285 4.891209 2.520022 5.193039 3.768994 3.792191 5.612987 4.909040 4.330849 2.985398 4.017846 5.493512 1.767221 1.762900 0.000000 6.248588 3.455008 5.459274 5.388386 4.301142 2.883319 4.629180 2.194753 4.236455 2.800293 5.191390 2.767535 6.157999 1.096068 6.246286 4.770765 7.606761 5.580514 4.947279 3.273773 4.487909 3.090928 4.911534 4.785853 3.087253 2.606547 4.868238 5.928404 3.649186 1.984918 6.639162 6.608115 6.671154 0.000000 5.558521 3.530617 4.370395 5.319370 4.215733 2.762954 5.010586 2.182126 4.702439 3.494724 4.642894 3.263022 6.451186 1.097166 5.342484 4.623540 6.733783 5.193375 4.891067 2.546159 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3.781541 3.188078 4.911610 4.598810 5.910904 5.549306 4.687703 2.462046 5.893331 4.912175 4.078799 0.000000 2.395601 5.676601 2.464733 4.044743 4.431952 5.148440 5.712711 6.379907 6.827387 7.310776 3.786311 5.834414 5.739858 7.353394 1.511345 4.751077 0.000000 5.675002 2.395623 4.040044 2.464689 5.145504 4.432091 6.376881 5.714826 7.309700 6.828549 5.831639 3.786348 7.348550 5.744891 4.748863 1.511333 5.195392 0.000000 2.411318 3.379607 3.157427 2.461852 1.107464 2.164172 2.166523 3.505774 3.499857 3.954965 2.141357 2.635958 2.811427 4.746125 2.879866 3.204131 3.863369 4.590899 0.000000 3.382247 2.410996 2.464692 3.161770 2.164172 1.107478 3.505819 2.166580 3.955031 3.499937 2.635957 2.141239 4.746078 2.811549 3.207893 2.882038 4.595786 3.864279 2.538007 0.000000 4.416624 4.198084 5.349506 4.150603 2.153672 2.766729 1.112948 3.311478 2.149280 2.745244 3.524109 2.801677 2.149203 4.568202 5.194060 4.633492 6.230552 6.137367 2.414143 3.789659 0.000000 4.198911 4.417577 4.155344 5.351697 2.766600 2.153627 3.311422 1.112954 2.745240 2.149297 2.801315 3.524149 4.568069 2.149188 4.636554 5.195835 6.140318 6.232337 3.789532 2.414128 3.927118 0.000000 5.486242 6.076439 6.666691 6.429705 3.527343 4.010890 2.186016 3.518570 1.108052 2.193213 4.214054 4.596047 2.767830 4.755649 6.535229 6.763217 7.740456 8.202546 4.327860 5.013897 2.494238 3.764176 0.000000 4.325823 5.861467 5.494731 6.146404 2.856201 3.420025 2.189484 2.837565 1.111248 2.184059 2.932531 4.548410 2.841901 4.236802 5.387089 6.448248 6.684895 7.779334 3.871009 4.163189 3.079438 2.566854 1.776965 0.000000 6.076215 5.488049 6.433035 6.666525 4.010822 3.527384 3.518541 2.186039 2.193221 1.108054 4.595722 4.214328 4.755617 2.767819 6.764887 6.536341 8.203878 7.742521 5.013831 4.327935 3.764174 2.494284 2.538910 2.506209 0.000000 5.861436 4.327440 6.147873 5.493306 3.419950 2.856227 2.837522 2.189481 2.184066 1.111247 4.548166 2.932856 4.236800 2.841965 6.449160 5.387364 7.780375 6.686161 4.163123 3.871074 2.566849 3.079436 2.506216 3.099174 1.776972 0.000000 2.117644 4.649660 2.479093 4.603653 2.216168 2.565844 3.374798 2.910888 3.631801 3.862978 1.104834 4.058034 4.100135 4.056688 2.602520 4.806134 4.064220 5.776466 2.906099 2.316621 4.237158 2.262032 4.697082 3.222678 4.488923 4.693492 0.000000 2.047723 5.648437 3.766415 5.176018 2.232628 3.397324 2.661817 3.701229 3.037912 3.971423 1.100440 4.730214 2.755170 5.151587 3.286632 5.721314 4.434508 6.911831 2.886486 3.636360 3.733380 3.171549 3.874532 2.473437 4.608549 4.795577 1.802230 0.000000 4.651945 2.117643 4.603007 2.478430 2.566163 2.216238 2.910034 3.373894 3.861543 3.630079 4.058680 1.104830 4.056240 4.099354 4.807722 2.602209 5.779758 4.064096 2.317848 2.906975 2.260709 4.236559 4.487172 4.692436 4.695291 3.220464 4.483265 4.789425 0.000000 5.650168 2.047764 5.175570 3.766215 3.398344 2.232596 3.703517 2.662037 3.973733 3.039746 4.730690 1.100436 5.153970 2.754210 5.722622 3.286543 6.914536 4.434534 3.637255 2.885366 3.174417 3.733421 4.611295 4.797429 3.876072 2.475901 4.789110 5.456734 1.802236 0.000000 4.815512 6.515810 6.580310 5.928127 3.545296 4.763097 2.193786 5.074989 2.833574 4.239838 4.154722 5.190319 1.106177 6.523831 6.011466 6.703169 6.807632 8.192339 3.778039 5.649202 2.463557 5.265172 2.576424 3.223855 4.940776 4.395230 5.099256 3.717001 4.605169 5.617095 0.000000 3.438617 6.432951 5.459852 5.707849 2.937475 4.373861 2.212047 4.718162 2.847175 4.300210 2.867724 5.255477 1.106279 6.261410 4.778140 6.492551 5.600688 7.882050 3.301086 5.009914 3.093984 4.560654 3.110419 2.670155 4.979920 4.833302 3.829287 2.170125 4.899356 5.881853 1.780683 0.000000 3.525283 5.717967 5.338930 4.601433 2.802763 4.253847 2.201082 5.068008 3.534777 4.750428 3.345886 4.663494 1.105801 6.531280 4.610822 5.566716 5.200018 6.985651 2.573809 4.913538 2.524078 5.231667 3.795796 3.846529 5.667933 4.939075 4.427564 3.197738 3.990379 5.394471 1.790292 1.783720 0.000000 6.434916 3.442652 5.712280 5.463046 4.374043 2.937755 4.718283 2.212063 4.300199 2.847092 5.255481 2.868244 6.261520 1.106278 6.496474 4.782504 7.887074 5.606603 5.010213 3.301484 4.560885 3.093974 4.979856 4.833248 3.110157 2.670104 4.899778 5.879863 3.828475 2.169269 6.724512 6.729378 6.772851 0.000000 5.720383 3.527985 4.607551 5.343770 4.253770 2.802671 5.067981 2.201081 4.750467 3.534814 4.663364 3.345705 6.531210 1.105805 5.571744 4.615608 6.991812 5.205865 4.913467 2.573794 5.231681 2.524174 5.667965 4.939147 3.795863 3.846504 3.990330 5.392330 4.427146 3.195578 7.217709 6.772660 6.987419 1.783733 0.000000 6.517089 4.818630 5.933794 6.583558 4.763028 3.545319 5.075052 2.193791 4.239931 2.833756 5.189913 4.155009 6.523830 1.106174 6.707148 6.015415 8.196841 6.812980 5.649184 3.778026 5.265389 2.463413 4.940919 4.395197 2.576585 3.224168 4.605836 5.614140 5.098341 3.716576 7.001339 6.724393 7.217769 1.780669 1.790284 0.000000 3.278576 6.106627 2.686708 4.636465 5.283173 5.786879 6.656326 6.968528 7.687771 8.042738 4.571510 6.467434 6.783780 7.783939 2.152005 5.145640 1.101130 5.289031 4.775211 5.066878 7.172010 6.679018 8.650413 7.503442 8.892848 8.534782 4.626855 5.259615 6.532188 7.521070 7.864332 6.614741 6.284086 8.346937 7.279643 8.609910 0.000000 2.476675 6.558123 3.316933 4.854126 4.791297 5.751895 5.884089 6.894776 6.991544 7.677952 3.974021 6.534632 5.635386 8.004202 2.169445 5.681936 1.100305 6.238836 4.275093 5.326207 6.495752 6.569004 7.828699 6.751958 8.541632 8.207085 4.387421 4.365694 6.390770 7.611559 6.664261 5.347803 5.069252 8.585792 7.732651 8.787004 1.810676 0.000000 2.924809 5.357069 2.938001 3.414220 4.504062 5.204894 5.717510 6.593813 6.990218 7.456471 4.225427 5.604818 5.735197 7.548479 2.133719 4.260726 1.105987 4.701020 3.705050 4.742567 6.052878 6.535595 7.851235 7.015631 8.431405 7.776730 4.644289 4.934807 5.401012 6.702135 6.751009 5.788047 5.041924 7.938761 7.226478 8.478161 1.786475 1.790267 0.000000 6.105984 3.278585 4.632501 2.686665 5.784372 5.283690 6.965232 6.658366 8.041234 7.688452 6.465474 4.571622 7.778670 6.788529 5.144262 2.151994 5.290044 1.101132 5.062590 4.777027 6.675524 7.173977 8.890802 8.533513 8.651912 7.503982 6.529780 7.519259 4.626830 5.259500 8.604679 8.341663 7.273040 6.620083 6.289883 7.869364 5.355262 6.303838 4.616910 0.000000 6.556245 2.476719 4.848805 3.316938 5.749238 4.791009 6.892780 5.885982 7.677778 6.993357 6.531563 3.974107 8.000713 5.639998 5.679271 2.169462 6.238365 1.100304 5.321920 4.274492 6.567425 6.496996 8.541593 8.206644 7.831420 6.754260 6.386729 7.608542 4.387710 4.365805 8.784169 8.581872 7.727965 5.353823 5.073870 6.669378 6.302012 7.287079 5.788931 1.810681 0.000000 5.353372 2.924816 3.408190 2.937846 5.200753 4.503873 6.589827 5.719994 7.454958 6.991568 5.600510 4.225281 7.542161 5.741449 4.256565 2.133651 4.698654 1.105989 4.735990 3.705669 6.531881 6.054935 8.429654 7.775166 7.853782 7.017163 5.396488 6.697854 4.643709 4.934965 8.472308 7.932096 7.218547 5.795187 5.049453 6.757719 4.613767 5.786688 4.387354 1.786484 1.790284 0.000000 0.4518546 0.3514133 0.2550545 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= 223 223 223 223 224 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11310 LenP2D= 36418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.50D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.225718648692 -847.243457047311 -0.017738398619 -847.555616269701 -0.312159222390 -847.490796666436 0.064819603264 -847.682458270971 -0.191661604535 -847.701938067371 -0.019479796400 -847.702471625454 -0.000533558082 -847.702501532835 -0.000029907381 -847.702204929674 0.000296603160 -847.702204959230 -0.000000029556 -847.702205419760 -0.000000460529 -847.702205673246 -0.000000253487 -847.702205715917 -0.000000042670 -847.702205716902 -0.000000000986 -847.702205717017 -0.000000000114 -847.702205717009 0.000000000008 -847.702205717043 -0.000000000034 -847.702205717 17 8.444358974013e+02 -5.009209133426e+03 1.802304716891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74394583e-04 -3.07419322e-01 -1.07179338e-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 35 36 37 38 39 40 41 42 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.011643739 0.002563197 -0.018904651 0.011652014 0.002544714 0.018903346 0.023319559 0.002471620 0.063187206 -0.023331837 0.002497702 -0.063174271 0.006306797 0.006120392 -0.005121283 -0.006310482 0.006124835 0.005121456 0.002801767 -0.002070652 -0.002981858 -0.002805541 -0.002070940 0.002980888 0.005083598 -0.004430637 -0.002958195 -0.005088361 -0.004431322 0.002955645 -0.006053594 -0.006156451 -0.004980068 0.006053991 -0.006150746 0.004975097 0.003002376 0.002726953 -0.004005472 -0.003004812 0.002727307 0.004010254 -0.021626186 0.001955733 -0.047276875 0.021632597 0.001936752 0.047264289 -0.002911032 0.017977891 -0.008302051 0.002922899 0.017973629 0.008304947 -0.005704858 -0.010899547 0.006716770 0.005701933 -0.010903335 -0.006720465 -0.005538021 -0.001171224 0.001214888 0.005539391 -0.001173362 -0.001215535 0.000546201 -0.000883892 -0.001974130 -0.003100531 0.001466083 0.001123382 -0.000546249 -0.000884235 0.001973747 0.003101720 0.001464941 -0.001123415 0.000873092 -0.001697433 0.001983578 0.002274636 -0.002615033 0.006074973 -0.000873682 -0.001697090 -0.001983916 -0.002273548 -0.002614911 -0.006071658 0.001966260 -0.006153588 -0.003152829 -0.005790837 -0.001836014 0.000266862 0.001262667 0.005149973 -0.003167975 0.005794211 -0.001838313 -0.000268189 -0.001260155 0.005149571 0.003167869 -0.001967995 -0.006152462 0.003153276 0.000886851 0.001245055 0.002995647 0.000275765 -0.003043953 0.001240075 0.002001474 -0.000712759 0.001370124 -0.000886041 0.001244680 -0.002994127 -0.000277728 -0.003042575 -0.001239956 -0.002004569 -0.000710556 -0.001367400 0.063187206 0.011898279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.717544065294 -847.717585395014 -0.000041329720 -847.717583855279 0.000001539736 -847.717585786742 -0.000001931464 -847.717585823981 -0.000000037239 -847.717585840640 -0.000000016659 -847.717585841587 -0.000000000947 -847.717585841598 -0.000000000010 -847.717585841624 -0.000000000026 -847.717585842 9 8.435470619359e+02 -4.946225373870e+03 1.771405222795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 O O O O O O O O V 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13244 0.85925 0.95453 0.89135 1.23668 0.97215 1.19941 0.45605 0.15414 0.39509 1.13244 0.85925 0.95454 0.89134 1.23675 0.97217 1.19931 0.45617 0.15425 0.39490 1.13252 0.85918 0.97192 0.86576 1.02721 1.30884 1.04496 0.36603 0.44992 0.24374 1.13252 0.85918 0.97192 0.86574 1.02720 1.30882 1.04499 0.36630 0.44990 0.24355 1.17432 0.81396 0.71912 0.63226 0.83932 0.90746 0.87314 0.00745 0.13066 0.03203 1.17432 0.81396 0.71913 0.63227 0.83932 0.90735 0.87321 0.00760 0.13040 0.03235 1.17434 0.81409 0.72166 0.55923 0.89659 0.85340 0.85815 0.15217 0.00844 0.00428 1.17434 0.81409 0.72165 0.55926 0.89658 0.85340 0.85815 0.15222 0.00845 0.00427 1.17430 0.81418 0.72176 0.63693 0.89441 0.88646 0.87406 0.18917 0.15454 0.09027 1.17430 0.81418 0.72176 0.63694 0.89443 0.88648 0.87401 0.18919 0.15463 0.09010 1.17444 0.81406 0.74446 0.68306 0.91836 0.72555 0.93110 0.13310 0.09799 0.17582 1.17443 0.81406 0.74445 0.68311 0.91837 0.72523 0.93144 0.13308 0.09778 0.17588 1.17424 0.81428 0.72279 0.71710 0.90701 0.92164 0.87840 0.21090 0.23574 0.16434 1.17424 0.81428 0.72278 0.71710 0.90701 0.92163 0.87841 0.21088 0.23579 0.16436 1.17470 0.81403 0.81582 0.21467 0.72915 0.85170 0.83934 0.12990 0.04660 0.06708 1.17470 0.81403 0.81583 0.21462 0.72892 0.85187 0.83937 0.13005 0.04654 0.06693 1.17417 0.81434 0.72772 0.71501 0.93940 0.88521 0.92253 0.22058 0.16657 0.19690 1.17417 0.81434 0.72772 0.71503 0.93944 0.88507 0.92263 0.22065 0.16648 0.19695 0.51059 0.20347 0.51060 0.20368 0.51768 0.28660 0.51768 0.28654 0.51455 0.28373 0.51393 0.29237 0.51455 0.28376 0.51393 0.29232 0.51224 0.25437 0.51727 0.26865 0.51224 0.25436 0.51727 0.26866 0.51059 0.27713 0.51245 0.28001 0.51012 0.26352 0.51245 0.28007 0.51012 0.26355 0.51059 0.27708 0.50499 0.25594 0.50583 0.24774 0.50025 0.23674 0.50499 0.25597 0.50583 0.24776 0.50023 0.23666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O 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 H H H H H H H H H H -0.251093 -0.251120 -0.270069 -0.270131 -0.129720 -0.129922 -0.042343 -0.042400 -0.436080 -0.436012 -0.397953 -0.397845 -0.746434 -0.746474 0.317018 0.317131 -0.762438 -0.762489 0.285940 0.285728 0.195726 0.195783 0.201715 0.193702 0.201689 0.193749 0.233392 0.214081 0.233406 0.214067 0.212283 0.207535 0.226358 0.207484 0.226331 0.212328 0.239068 0.246435 0.263011 0.239044 0.246409 0.263109 0.00000 -1.76994842e-03 -4.54651963e-01 6.09239441e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0045 -1.1556 0.0015 1.1556 -107.9185 -100.3435 -113.2365 -0.0106 2.3158 -0.0107 -0.7524 6.8226 -6.0703 -0.0106 2.3158 -0.0107 -0.0615 32.7487 -0.0037 -0.0304 6.1521 0.0249 -0.0489 -6.2814 -0.0367 17.1139 -1728.1132 -3075.0439 -1483.3868 -0.0404 -348.5778 0.0097 0.4671 -363.6195 0.6198 -750.3532 -552.2900 -765.3360 0.2065 -64.6144 -0.0638 0 -847.7175858 7.217E-9 3.118E-5 -0.5593588,5.0724681,-4.5131093,-0.0078947,1.7217524,-0.0079355 C01 [X(C14H24O4)] -0.0017699 -0.454652 0.0006092 @ 0.000017250 -0.000098872 -0.000021265 -0.000028653 -0.000099515 0.000019117 -0.000070526 -0.000013549 -0.000006995 0.000075233 -0.000009792 0.000011141 -0.000083953 0.000002786 0.000052558 0.000080420 -0.000004665 -0.000046553 0.000005267 -0.000006377 -0.000011790 -0.000004588 -0.000005448 0.000007601 -0.000022849 0.000004388 -0.000041268 0.000022915 -0.000001486 0.000035475 0.000048304 0.000060778 -0.000024436 -0.000042286 0.000058691 0.000017436 -0.000020156 0.000028186 0.000015392 0.000019436 0.000025255 -0.000015686 0.000063705 0.000054379 0.000080532 -0.000064877 0.000060836 -0.000082084 -0.000023987 0.000039701 -0.000018352 0.000027051 0.000039083 0.000017740 0.000015997 0.000007545 -0.000020954 -0.000009461 0.000010857 0.000026449 0.000042832 -0.000008005 -0.000020273 -0.000044696 -0.000007397 0.000019525 -0.000010073 0.000027994 -0.000006421 0.000011413 -0.000019686 0.000007810 0.000009510 0.000027367 0.000005747 -0.000011569 -0.000018274 -0.000007954 -0.000004250 -0.000000740 -0.000018719 -0.000000897 -0.000039882 -0.000019783 0.000006015 -0.000005446 0.000020615 -0.000000728 -0.000036989 0.000023428 0.000001026 -0.000001559 0.000008198 0.000001475 0.000009037 -0.000004994 0.000000262 -0.000017173 0.000015917 -0.000001934 0.000005601 0.000005124 -0.000000672 -0.000017455 -0.000015709 -0.000001257 -0.000001671 -0.000008685 0.000025350 -0.000006333 -0.000001194 0.000004970 -0.000008440 0.000019218 -0.000008297 -0.000007404 -0.000020799 -0.000024889 -0.000006808 0.000002177 -0.000004173 -0.000008336 -0.000018006 0.000006343 -0.000011184 0.000020719 232.1473999999999 AuxInfo=1/0/N:13,14,17,18,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s2s6;s7;s8;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000275352 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,17,18,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s2s6;s7;s8;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21136.inp" -scrdir="/scratch/" chk=000275352-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 000275352 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000077 0.068934 0.019515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.918289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.5555210713 228 528 228 70 70 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:13,14,17,18,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s2s6;s7;s8;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099691 0.000000 2.335107 4.006629 0.000000 4.009236 2.335133 3.420270 0.000000 2.510416 3.584747 3.290488 3.328430 0.000000 3.586313 2.510323 3.329717 3.292056 1.564905 0.000000 3.642953 4.545005 4.836251 4.389714 1.561732 2.577582 0.000000 4.546035 3.644382 4.393381 4.837943 2.577524 1.561739 2.997742 0.000000 4.579289 5.244649 5.603571 5.629741 2.570171 3.004294 1.549188 2.555397 0.000000 5.244503 4.580631 5.632038 5.602941 3.004223 2.570221 2.555359 1.549216 1.546314 0.000000 1.500760 4.662724 2.770136 4.221902 1.551786 2.568982 2.611851 3.199519 3.225209 3.820479 0.000000 4.664271 1.500772 4.221312 2.770313 2.569028 1.551787 3.199745 2.611969 3.820768 3.225499 3.907424 0.000000 3.715057 5.797801 5.496700 5.100119 2.591506 3.968293 1.544530 4.459050 2.571011 3.937728 3.103449 4.563979 0.000000 5.799555 3.718073 5.105280 5.500112 3.968291 2.591568 4.459090 1.544534 3.937766 2.571052 4.563789 3.103638 5.962372 0.000000 1.396771 4.697768 1.254763 3.549915 3.187399 3.783609 4.596986 4.914353 5.548803 5.912123 2.461956 4.688964 4.908237 5.897398 0.000000 4.698113 1.396787 3.547443 1.254759 3.781540 3.188078 4.911610 4.598810 5.910904 5.549306 4.687703 2.462046 5.893331 4.912175 4.078799 0.000000 2.395601 5.676600 2.464733 4.044744 4.431952 5.148440 5.712711 6.379907 6.827388 7.310776 3.786312 5.834415 5.739858 7.353394 1.511345 4.751077 0.000000 5.675002 2.395623 4.040044 2.464689 5.145504 4.432092 6.376881 5.714827 7.309700 6.828549 5.831639 3.786348 7.348550 5.744891 4.748863 1.511334 5.195392 0.000000 2.411318 3.379607 3.157427 2.461852 1.107464 2.164172 2.166523 3.505775 3.499857 3.954965 2.141358 2.635958 2.811428 4.746125 2.879866 3.204130 3.863369 4.590899 0.000000 3.382247 2.410996 2.464691 3.161770 2.164172 1.107478 3.505819 2.166580 3.955031 3.499936 2.635957 2.141240 4.746078 2.811549 3.207893 2.882038 4.595786 3.864279 2.538007 0.000000 4.416624 4.198084 5.349505 4.150603 2.153672 2.766730 1.112948 3.311479 2.149280 2.745244 3.524109 2.801678 2.149203 4.568203 5.194060 4.633492 6.230552 6.137367 2.414143 3.789659 0.000000 4.198911 4.417577 4.155343 5.351697 2.766600 2.153628 3.311422 1.112954 2.745241 2.149297 2.801315 3.524149 4.568069 2.149188 4.636555 5.195836 6.140318 6.232338 3.789533 2.414128 3.927118 0.000000 5.486241 6.076439 6.666691 6.429705 3.527343 4.010890 2.186016 3.518571 1.108051 2.193213 4.214053 4.596048 2.767830 4.755650 6.535229 6.763217 7.740456 8.202546 4.327860 5.013897 2.494238 3.764176 0.000000 4.325824 5.861467 5.494730 6.146404 2.856201 3.420025 2.189484 2.837564 1.111248 2.184059 2.932531 4.548410 2.841901 4.236802 5.387089 6.448248 6.684896 7.779334 3.871010 4.163189 3.079438 2.566854 1.776965 0.000000 6.076215 5.488050 6.433035 6.666525 4.010822 3.527384 3.518541 2.186039 2.193221 1.108054 4.595721 4.214328 4.755618 2.767819 6.764887 6.536341 8.203879 7.742521 5.013832 4.327935 3.764175 2.494284 2.538911 2.506209 0.000000 5.861436 4.327440 6.147872 5.493306 3.419949 2.856227 2.837522 2.189480 2.184065 1.111247 4.548166 2.932856 4.236800 2.841966 6.449160 5.387363 7.780374 6.686160 4.163123 3.871073 2.566849 3.079436 2.506216 3.099174 1.776973 0.000000 2.117643 4.649660 2.479092 4.603653 2.216168 2.565844 3.374798 2.910888 3.631801 3.862978 1.104834 4.058034 4.100135 4.056688 2.602519 4.806134 4.064220 5.776466 2.906099 2.316621 4.237158 2.262033 4.697082 3.222678 4.488923 4.693492 0.000000 2.047723 5.648438 3.766415 5.176018 2.232629 3.397323 2.661818 3.701229 3.037913 3.971423 1.100440 4.730214 2.755171 5.151587 3.286632 5.721314 4.434508 6.911831 2.886487 3.636359 3.733380 3.171549 3.874532 2.473438 4.608549 4.795577 1.802229 0.000000 4.651946 2.117643 4.603007 2.478429 2.566162 2.216238 2.910034 3.373894 3.861543 3.630078 4.058680 1.104829 4.056240 4.099354 4.807722 2.602209 5.779758 4.064096 2.317848 2.906975 2.260709 4.236559 4.487172 4.692437 4.695291 3.220464 4.483265 4.789425 0.000000 5.650168 2.047764 5.175569 3.766215 3.398344 2.232596 3.703516 2.662036 3.973733 3.039746 4.730690 1.100436 5.153971 2.754210 5.722622 3.286543 6.914536 4.434534 3.637255 2.885366 3.174418 3.733421 4.611295 4.797428 3.876072 2.475900 4.789110 5.456735 1.802236 0.000000 4.815512 6.515810 6.580310 5.928127 3.545295 4.763097 2.193786 5.074989 2.833574 4.239838 4.154722 5.190319 1.106176 6.523831 6.011466 6.703169 6.807632 8.192339 3.778039 5.649201 2.463557 5.265172 2.576423 3.223855 4.940777 4.395230 5.099255 3.717001 4.605169 5.617095 0.000000 3.438617 6.432951 5.459852 5.707849 2.937475 4.373860 2.212047 4.718162 2.847175 4.300209 2.867724 5.255477 1.106279 6.261410 4.778139 6.492551 5.600688 7.882050 3.301086 5.009913 3.093984 4.560653 3.110418 2.670156 4.979920 4.833302 3.829286 2.170125 4.899356 5.881853 1.780683 0.000000 3.525283 5.717967 5.338929 4.601433 2.802763 4.253847 2.201082 5.068008 3.534777 4.750427 3.345886 4.663494 1.105801 6.531280 4.610821 5.566716 5.200018 6.985651 2.573809 4.913538 2.524078 5.231667 3.795796 3.846530 5.667934 4.939074 4.427563 3.197738 3.990379 5.394472 1.790292 1.783720 0.000000 6.434916 3.442653 5.712279 5.463046 4.374043 2.937755 4.718283 2.212063 4.300199 2.847091 5.255481 2.868244 6.261520 1.106277 6.496474 4.782504 7.887074 5.606603 5.010213 3.301484 4.560886 3.093974 4.979856 4.833248 3.110157 2.670104 4.899778 5.879863 3.828475 2.169269 6.724512 6.729378 6.772851 0.000000 5.720383 3.527985 4.607551 5.343770 4.253771 2.802671 5.067980 2.201080 4.750466 3.534814 4.663363 3.345706 6.531210 1.105804 5.571744 4.615609 6.991812 5.205865 4.913468 2.573795 5.231682 2.524174 5.667965 4.939147 3.795862 3.846504 3.990331 5.392330 4.427146 3.195578 7.217710 6.772660 6.987419 1.783733 0.000000 6.517088 4.818630 5.933793 6.583558 4.763027 3.545319 5.075052 2.193790 4.239931 2.833756 5.189913 4.155009 6.523830 1.106174 6.707148 6.015415 8.196841 6.812980 5.649184 3.778026 5.265389 2.463413 4.940919 4.395197 2.576585 3.224168 4.605837 5.614140 5.098340 3.716575 7.001339 6.724392 7.217768 1.780668 1.790283 0.000000 3.278577 6.106627 2.686708 4.636466 5.283173 5.786879 6.656326 6.968528 7.687771 8.042738 4.571511 6.467435 6.783781 7.783939 2.152005 5.145640 1.101130 5.289032 4.775211 5.066878 7.172010 6.679018 8.650413 7.503442 8.892848 8.534782 4.626855 5.259615 6.532188 7.521070 7.864332 6.614741 6.284086 8.346937 7.279644 8.609910 0.000000 2.476675 6.558122 3.316933 4.854126 4.791297 5.751894 5.884089 6.894776 6.991544 7.677951 3.974021 6.534632 5.635386 8.004202 2.169445 5.681936 1.100305 6.238835 4.275092 5.326207 6.495751 6.569004 7.828698 6.751958 8.541632 8.207085 4.387420 4.365694 6.390770 7.611558 6.664260 5.347802 5.069251 8.585792 7.732651 8.787003 1.810676 0.000000 2.924810 5.357069 2.938001 3.414221 4.504063 5.204894 5.717510 6.593813 6.990219 7.456472 4.225427 5.604819 5.735197 7.548480 2.133719 4.260727 1.105987 4.701020 3.705050 4.742567 6.052878 6.535596 7.851236 7.015632 8.431405 7.776731 4.644289 4.934807 5.401012 6.702135 6.751009 5.788047 5.041923 7.938762 7.226479 8.478161 1.786475 1.790266 0.000000 6.105985 3.278584 4.632501 2.686665 5.784372 5.283690 6.965232 6.658367 8.041234 7.688452 6.465474 4.571622 7.778671 6.788529 5.144262 2.151994 5.290044 1.101132 5.062589 4.777027 6.675525 7.173977 8.890802 8.533513 8.651913 7.503982 6.529780 7.519260 4.626831 5.259500 8.604679 8.341663 7.273040 6.620084 6.289884 7.869364 5.355263 6.303838 4.616911 0.000000 6.556245 2.476718 4.848805 3.316938 5.749238 4.791009 6.892779 5.885982 7.677778 6.993357 6.531563 3.974106 8.000713 5.639998 5.679271 2.169462 6.238365 1.100304 5.321919 4.274492 6.567425 6.496997 8.541593 8.206644 7.831420 6.754259 6.386730 7.608542 4.387709 4.365804 8.784169 8.581872 7.727965 5.353823 5.073871 6.669377 6.302013 7.287079 5.788931 1.810681 0.000000 5.353372 2.924816 3.408190 2.937846 5.200753 4.503873 6.589827 5.719994 7.454958 6.991568 5.600510 4.225281 7.542161 5.741448 4.256565 2.133651 4.698654 1.105989 4.735990 3.705669 6.531881 6.054935 8.429654 7.775167 7.853782 7.017163 5.396488 6.697854 4.643709 4.934964 8.472308 7.932095 7.218547 5.795187 5.049453 6.757718 4.613768 5.786688 4.387355 1.786485 1.790284 0.000000 C14H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:13,14,17,18,9,10,11,12,7,8,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s5;s2s6;s7;s8;s1s3;s2s4;s15;s16;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4518546 0.3514133 0.2550545 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= 12246 NPrTT= 61176 LenC2= 11310 LenP2D= 36418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.50D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.243175716862 -847.394032932066 -0.150857215204 -847.470713327310 -0.076680395244 -846.830234885338 0.640478441971 -847.666752229901 -0.836517344563 -847.714588233198 -0.047836003297 -847.717195264661 -0.002607031463 -847.717291508324 -0.000096243662 -847.717303211376 -0.000011703052 -847.717673108835 -0.000369897459 -847.717673856125 -0.000000747290 -847.717673541046 0.000000315079 -847.717674015684 -0.000000474638 -847.717674044689 -0.000000029005 -847.717674045578 -0.000000000889 -847.717674045778 -0.000000000200 -847.717674045818 -0.000000000040 -847.717674045801 0.000000000017 -847.717674046 18 8.435466180591e+02 -4.946224916005e+03 1.771405102829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791227. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.70D+02 3.48D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.44D+02 3.56D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.10D-01 4.65D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 8.18D-05 6.75D-04. 59 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 7.42D-09 6.63D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.88D-13 5.35D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.42D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.547 0.004 160.105 0.021 -13.271 133.010 269.594 0.017 274.672 0.044 -32.843 233.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3669.700S 2018-04-26T03:48:59.000+02:00 -18.79782 -18.79779 -18.75384 -18.75381 -10.02447 -10.02445 -9.94604 -9.94602 -9.90085 -9.90084 -9.90082 -9.90079 -9.89773 -9.89765 -9.89018 -9.89010 -9.87991 -9.87987 -0.99901 -0.99823 -0.92192 -0.92139 -0.76879 -0.71111 -0.70197 -0.68969 -0.67316 -0.64078 -0.63680 -0.59893 -0.57541 -0.54438 -0.51425 -0.51362 -0.48807 -0.46807 -0.44376 -0.43677 -0.42565 -0.42335 -0.41415 -0.40396 -0.40204 -0.39611 -0.39066 -0.38019 -0.37371 -0.36705 -0.35774 -0.35163 -0.35159 -0.34517 -0.34242 -0.33827 -0.32383 -0.32342 -0.31927 -0.31410 -0.31187 -0.29780 -0.29530 -0.28192 -0.28106 -0.27913 -0.25910 -0.25356 -0.24089 -0.23987 -0.22207 -0.22048 -0.04419 -0.03544 0.04296 0.04732 0.07590 0.08475 0.08516 0.09707 0.10177 0.10940 0.11402 0.11768 0.12605 0.12823 0.13865 0.14140 0.14169 0.14489 0.14536 0.14924 0.15574 0.15864 0.16135 0.17403 0.17551 0.17895 0.18071 0.18131 0.18634 0.18770 0.19681 0.19995 0.20350 0.20595 0.21143 0.21181 0.22724 0.23293 0.23828 0.24219 0.24662 0.26096 0.26764 0.27041 0.27794 0.28128 0.28949 0.29549 0.29640 0.30513 0.31314 0.32592 0.32811 0.34106 0.34125 0.35638 0.35720 0.36554 0.37926 0.38387 0.39501 0.40189 0.40244 0.41786 0.42103 0.42913 0.44322 0.44568 0.46817 0.46911 0.47799 0.48289 0.50991 0.51225 0.52647 0.52853 0.53691 0.53853 0.57208 0.57935 0.58057 0.60470 0.60614 0.61642 0.63440 0.66723 0.67658 0.68673 0.74703 0.76480 0.79032 0.80458 0.82888 0.84279 0.85934 0.87338 0.88016 0.88819 0.89747 0.91621 0.91848 0.92690 0.94418 0.96240 0.97003 0.97963 1.00712 1.02763 1.02983 1.05502 1.06754 1.07274 1.08602 1.09681 1.10664 1.11531 1.11700 1.13413 1.13961 1.14735 1.16958 1.17851 1.18430 1.19956 1.22806 1.23606 1.24875 1.27164 1.28210 1.31394 1.35376 1.35994 1.37693 1.44999 1.50121 1.51666 1.67569 1.68528 1.74097 1.78384 22.37107 22.37690 22.45007 22.55597 22.56157 22.60478 22.61402 22.61513 22.64513 22.66450 22.67320 22.69320 22.72426 22.73862 41.51014 41.52164 41.53485 41.54752 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O 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 H H H H H H H H H H -0.251128 -0.251155 -0.270120 -0.270183 -0.129872 -0.130104 -0.042461 -0.042516 -0.436093 -0.436019 -0.397738 -0.397629 -0.746363 -0.746401 0.317123 0.317238 -0.762498 -0.762546 0.285961 0.285757 0.195723 0.195779 0.201738 0.193755 0.201712 0.193801 0.233308 0.214061 0.233322 0.214050 0.212284 0.207543 0.226369 0.207493 0.226341 0.212329 0.239095 0.246449 0.263002 0.239070 0.246423 0.263098 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 O O O C C C C C C C C C C C C C C -0.251128 -0.251155 -0.270120 -0.270183 0.156089 0.155653 0.153262 0.153263 -0.040600 -0.040506 0.049632 0.049743 -0.100168 -0.100237 0.317123 0.317238 -0.013952 -0.013955 0.00000 -4.55121494e-01 -1.42231633e-03 -1.38818320e-03 1.83546883e+02 4.39480717e-03 1.60105193e+02 2.07452889e-02 -1.32713430e+01 1.33009670e+02 -18.3309 -13.0195 -10.0670 -0.0009 -0.0009 -0.0008 16.1425 26.5284 37.1022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0173 26.5278 36.8009 62.7173 80.0333 85.5920 93.8781 98.7050 101.1312 113.9645 157.4888 163.8494 180.3080 187.3248 201.6260 237.9511 261.0182 287.4349 302.3559 322.0860 348.4670 350.7669 376.1961 418.9241 429.4772 470.3488 494.7152 545.1529 553.3156 569.0482 576.3300 600.2221 620.0447 668.0470 753.8217 773.5108 783.7669 801.2977 863.6065 896.5509 915.2873 926.3844 926.4462 945.8508 949.9486 973.4858 1002.2582 1002.9773 1009.8981 1014.8976 1020.3487 1029.8949 1045.3426 1045.5545 1063.5319 1093.1992 1110.4640 1137.5793 1159.2528 1161.5789 1198.6375 1203.3823 1210.5645 1230.4618 1244.0309 1246.3534 1258.3739 1290.2570 1298.5833 1300.3238 1325.8520 1326.5681 1331.3909 1339.6433 1342.6466 1358.6676 1378.7028 1380.2030 1383.6103 1389.0794 1391.0249 1391.9223 1451.4664 1451.9647 1454.8140 1455.3918 1455.6982 1457.7388 1469.2077 1472.9946 1474.1202 1475.2892 1484.1334 1485.2062 1636.4970 1638.1260 2931.9176 2932.6672 2954.4665 2955.1502 2971.8087 2972.1959 2999.3677 3002.3376 3003.0614 3003.1267 3015.7366 3021.2250 3025.4148 3026.3711 3061.9502 3062.3623 3069.9677 3070.2587 3098.6570 3098.7824 3104.4212 3104.7322 3138.4690 3138.6347 4.2194 4.4841 3.9501 4.0918 3.7936 5.0182 2.8440 1.1307 1.0619 3.6301 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