Gaussian 09 GINC-KIMIK2035 CBGUSER 000223286 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s5;s5;s1s3s5;s2s4s5;s7;s8;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30140.inp" -scrdir="/scratch/" chk=000223286.chk nprocshared=4 mem=7GB #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 000223286 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 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 11 6 12 11 12 9 10 11 12 7 8 13 19 20 14 21 22 15 23 24 16 25 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4444 1.3825 1.4429 1.3815 1.2021 1.2017 1.5496 1.5503 1.5264 1.5296 1.5276 1.5303 1.5352 1.1102 1.1095 1.533 1.1154 1.1094 1.5235 1.1111 1.1102 1.5216 1.1179 1.1117 1.5246 1.1101 1.1097 1.525 1.1083 1.1116 1.0975 1.0978 1.098 1.1006 1.0974 1.097 1.0961 1.096 1.0968 1.0963 1.0959 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 9 10 10 11 1 1 1 2 2 7 6 6 6 13 13 19 6 6 6 14 14 21 5 5 5 15 15 23 5 5 5 16 16 25 1 1 3 2 2 4 7 7 7 17 17 27 8 8 8 18 18 29 9 9 9 31 31 32 10 10 10 34 34 35 13 13 13 37 37 38 14 14 14 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 10 11 12 11 12 12 2 7 8 7 8 8 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 3 5 5 4 5 5 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 123.3108 122.8277 111.6226 108.1572 107.7367 108.9949 107.0423 113.3345 109.1083 106.256 108.3214 106.1178 110.2988 116.4986 112.404 108.8086 108.9145 109.8602 109.9443 106.7386 112.2443 110.0186 109.1436 109.7309 110.6168 104.8256 112.9713 108.7329 108.7547 109.6784 109.9415 106.5495 114.0377 108.7149 108.665 109.5901 109.5884 105.9235 115.0987 117.9583 126.9384 115.5105 117.8974 126.5793 111.5274 109.3266 109.3278 110.1993 110.2061 106.1014 111.5799 110.0191 109.505 109.7568 110.1042 105.709 112.2468 112.2984 110.6684 107.9301 106.7101 106.6681 112.3991 112.0314 111.0358 106.6788 107.2632 107.1231 111.8254 111.8405 110.9158 107.587 107.2045 107.2207 111.8847 111.9589 110.933 107.4881 107.2312 107.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 12 12 12 6 6 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 11 11 6 6 6 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 7 8 3 5 1 7 8 4 5 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 1 3 1 3 1 3 2 4 2 4 2 4 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 17 27 28 17 27 28 17 27 28 18 29 30 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 38.5684 152.5883 -81.5289 170.7503 -9.9726 -41.4829 -155.5926 77.389 -165.7578 15.4585 -176.8978 61.1001 -54.5446 63.2036 -58.7985 -174.4432 -59.654 178.3439 62.6992 -58.739 178.6645 63.8181 60.665 -61.9315 -176.7779 -176.4014 61.0021 -53.8443 -137.625 41.5559 100.8395 -79.9796 -18.2424 160.9385 135.2743 -43.3587 -104.5473 76.8197 15.6509 -162.9821 -56.2007 -178.1118 65.8911 59.8522 -62.059 -178.0561 -176.9476 61.1413 -54.8559 174.5313 52.0371 -62.4663 55.1808 -67.3135 178.1832 -65.8267 171.6791 57.1757 -179.869 58.0114 -57.7398 -58.5573 179.323 63.5718 58.6252 -63.4944 -179.2456 -173.3304 64.5971 -51.1732 -50.6734 -172.7459 71.4838 64.5007 -57.5718 -173.3421 -59.8489 61.9708 -178.9487 61.6206 -176.5597 -57.4791 178.4643 -59.716 59.3646 -50.6153 69.4948 -170.7745 71.5014 -168.3884 -48.6577 -172.6659 -52.5558 67.1749 -60.3241 60.4172 -179.9382 61.2912 -177.9675 -58.3229 178.0543 -61.2044 58.4402 -58.9079 61.8315 -178.6071 63.3156 -175.9449 -56.3836 179.2805 -59.98 59.5813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11347 LenP2D= 36463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.93D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00235 0.00298 0.00302 0.00325 0.00342 0.00417 0.00435 0.00441 0.00459 0.00520 0.00718 0.01443 0.03150 0.03298 0.03418 0.03476 0.03659 0.03671 0.03734 0.04732 0.04785 0.04790 0.04832 0.04865 0.04880 0.04920 0.04984 0.05102 0.05435 0.05452 0.05524 0.05530 0.05553 0.05558 0.05696 0.05759 0.06384 0.07427 0.08143 0.08151 0.08494 0.08600 0.08669 0.08893 0.09247 0.09904 0.12058 0.12086 0.12343 0.12408 0.12473 0.12658 0.14585 0.15508 0.15906 0.15987 0.15994 0.15998 0.16000 0.16002 0.16003 0.16007 0.16019 0.16032 0.16071 0.16122 0.18080 0.18941 0.21792 0.21905 0.22028 0.22093 0.22483 0.23286 0.24337 0.25538 0.26529 0.26934 0.28518 0.28815 0.29087 0.29254 0.29704 0.29802 0.29977 0.30037 0.30240 0.31372 0.31893 0.31980 0.32454 0.32468 0.32548 0.32593 0.32596 0.32633 0.32652 0.32665 0.32747 0.32804 0.32915 0.33900 0.33906 0.33963 0.33993 0.34003 0.34037 0.34061 0.34102 0.34110 0.34129 0.34168 0.34957 0.36105 0.37790 0.46267 0.48141 0.96003 1.03803 RFO step: Lambda=-7.27595176D-08. 1 2 3 0.00174959 0.00000155 0.00000000 0.00000128 0.00000095 0.00000095 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 2.81267 2.65862 2.80948 2.65620 2.35279 2.35122 2.97277 2.98988 2.91001 2.91681 2.89380 2.91462 2.91796 2.08962 2.09215 2.92094 2.09491 2.09134 2.91498 2.08408 2.08816 2.91358 2.09435 2.09016 2.91658 2.08912 2.09064 2.91702 2.09138 2.09041 2.08920 2.08846 2.08710 2.08326 2.08537 2.08897 2.09092 2.09091 2.08780 2.09063 2.09054 2.08753 2.12789 2.10683 1.92074 1.87563 1.86390 1.92668 1.86483 2.01060 1.94002 1.85759 1.88669 1.85580 1.91321 2.01050 1.99934 1.87740 1.87709 1.91144 1.92021 1.87386 2.00317 1.89597 1.87236 1.90315 1.92365 1.86004 1.99351 1.87224 1.86865 1.91166 1.92044 1.89435 2.02826 1.89902 1.84722 1.90234 1.91876 1.86083 2.05338 2.08219 2.14632 2.06448 2.07862 2.13780 1.94668 1.90711 1.90348 1.91805 1.91704 1.86981 1.94600 1.91808 1.90885 1.90554 1.91897 1.86464 1.94767 1.95190 1.91752 1.89390 1.87461 1.87517 1.95365 1.95261 1.90422 1.88446 1.89219 1.87414 1.94094 1.94199 1.93787 1.88083 1.87955 1.87989 1.94253 1.94051 1.93780 1.88010 1.88115 1.87897 0.63032 2.64388 -1.47014 2.96416 -0.23039 -0.71999 -2.73466 1.36472 -2.80763 0.40471 -3.05534 1.10581 -0.92475 1.12921 -0.99281 -3.02338 -1.03739 3.12376 1.09320 -0.94872 -3.10298 1.18624 1.11877 -1.03549 -3.02945 -2.96609 1.16284 -0.83112 -2.19924 0.88644 1.98909 -1.20842 -0.12460 2.96108 2.12010 -0.94763 -2.10802 1.10744 0.03895 -3.02878 -0.97697 -3.10626 1.16335 1.09275 -1.03654 -3.05012 -3.06754 1.08635 -0.92722 -3.09880 1.04932 -0.95502 1.06723 -1.06783 -3.07218 -1.02433 3.12379 1.11944 -3.10887 1.05017 -0.98846 -0.99824 -3.12238 1.12217 1.05750 -1.06664 -3.10527 -3.03942 1.12837 -0.91338 -0.90824 -3.02363 1.21780 1.12782 -0.98757 -3.02932 -1.05293 1.07230 -3.13021 1.04724 -3.11071 -1.03004 3.12830 -1.02965 1.05102 -0.97499 1.14281 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0.00005 0.00007 0.00008 -0.00011 -0.00010 -0.00010 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 0.00038 -0.00002 -0.00042 0.00004 0.00005 -0.00002 0.00020 0.00020 0.00010 0.00007 -0.00019 0.00013 0.00005 -0.00003 0.00003 -0.00006 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00031 0.00045 0.00005 -0.00011 -0.00015 0.00002 0.00006 0.00013 -0.00023 -0.00023 0.00004 0.00033 0.00004 0.00002 0.00011 0.00008 -0.00003 -0.00009 -0.00001 -0.00008 -0.00008 -0.00014 0.00015 -0.00005 0.00007 0.00006 -0.00010 -0.00002 -0.00001 0.00001 0.00015 -0.00004 0.00000 -0.00012 0.00017 -0.00007 -0.00007 0.00009 0.00016 -0.00024 0.00004 -0.00007 0.00008 0.00002 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00008 0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00002 0.00004 0.00011 -0.00005 0.00003 -0.00012 -0.00010 -0.00006 0.00007 0.00015 0.00002 -0.00008 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00274 0.00288 0.00280 -0.00373 -0.00438 0.00095 0.00115 0.00088 -0.00211 -0.00265 -0.00082 -0.00076 -0.00070 -0.00081 -0.00075 -0.00068 -0.00081 -0.00075 -0.00068 0.00039 0.00057 0.00043 0.00029 0.00048 0.00034 0.00051 0.00069 0.00055 0.00261 0.00193 0.00261 0.00192 0.00242 0.00173 0.00093 0.00037 0.00094 0.00039 0.00110 0.00054 -0.00020 -0.00022 -0.00016 -0.00042 -0.00043 -0.00037 -0.00010 -0.00012 -0.00006 0.00001 0.00023 0.00016 0.00024 0.00046 0.00038 -0.00024 -0.00002 -0.00010 -0.00009 -0.00011 -0.00007 0.00003 0.00001 0.00005 -0.00012 -0.00014 -0.00010 -0.00005 -0.00007 -0.00006 -0.00032 -0.00034 -0.00033 -0.00024 -0.00026 -0.00025 -0.00043 -0.00048 -0.00053 -0.00051 -0.00056 -0.00061 -0.00046 -0.00051 -0.00056 0.00138 0.00146 0.00137 0.00117 0.00125 0.00116 0.00120 0.00128 0.00119 -0.00007 -0.00003 -0.00004 -0.00008 -0.00004 -0.00005 -0.00009 -0.00005 -0.00006 -0.00017 -0.00013 -0.00013 -0.00011 -0.00007 -0.00006 -0.00018 -0.00014 -0.00013 2.81306 2.65860 2.80905 2.65624 2.35284 2.35120 2.97297 2.99008 2.91011 2.91688 2.89361 2.91475 2.91802 2.08958 2.09218 2.92087 2.09490 2.09131 2.91495 2.08404 2.08815 2.91361 2.09431 2.09014 2.91661 2.08911 2.09063 2.91703 2.09138 2.09043 2.08922 2.08849 2.08714 2.08327 2.08540 2.08898 2.09093 2.09094 2.08782 2.09066 2.09056 2.08755 2.12759 2.10728 1.92079 1.87552 1.86375 1.92670 1.86489 2.01073 1.93979 1.85736 1.88673 1.85613 1.91325 2.01053 1.99945 1.87749 1.87706 1.91135 1.92020 1.87379 2.00309 1.89584 1.87250 1.90310 1.92372 1.86010 1.99341 1.87223 1.86864 1.91167 1.92059 1.89431 2.02826 1.89891 1.84739 1.90227 1.91869 1.86093 2.05355 2.08195 2.14636 2.06441 2.07870 2.13782 1.94669 1.90708 1.90348 1.91808 1.91704 1.86979 1.94609 1.91812 1.90882 1.90549 1.91894 1.86463 1.94766 1.95194 1.91763 1.89385 1.87464 1.87505 1.95355 1.95255 1.90429 1.88460 1.89221 1.87407 1.94092 1.94201 1.93785 1.88086 1.87955 1.87987 1.94251 1.94056 1.93778 1.88011 1.88114 1.87896 0.63305 2.64676 -1.46734 2.96043 -0.23477 -0.71904 -2.73351 1.36560 -2.80974 0.40207 -3.05617 1.10505 -0.92545 1.12841 -0.99356 -3.02406 -1.03820 3.12302 1.09252 -0.94834 -3.10241 1.18667 1.11906 -1.03501 -3.02911 -2.96558 1.16353 -0.83057 -2.19662 0.88837 1.99170 -1.20650 -0.12218 2.96282 2.12103 -0.94726 -2.10707 1.10783 0.04005 -3.02824 -0.97717 -3.10648 1.16319 1.09233 -1.03698 -3.05049 -3.06764 1.08623 -0.92728 -3.09879 1.04956 -0.95487 1.06747 -1.06737 -3.07180 -1.02458 3.12377 1.11934 -3.10896 1.05007 -0.98853 -0.99820 -3.12237 1.12223 1.05738 -1.06678 -3.10537 -3.03947 1.12831 -0.91344 -0.90857 -3.02397 1.21747 1.12758 -0.98782 -3.02957 -1.05336 1.07182 -3.13074 1.04673 -3.11128 -1.03065 3.12784 -1.03017 1.05046 -0.97361 1.14427 -3.06787 1.17871 -2.98659 -0.91554 -3.07067 -0.95279 1.11826 -1.04305 1.05394 -3.13558 1.07474 -3.11146 -1.01780 3.12760 -1.05860 1.03506 -1.02888 1.06725 -3.12443 1.09386 -3.09319 -1.00169 3.13414 -1.05292 1.03858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.008182 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.833807e-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 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 11 6 12 11 12 9 10 11 12 7 8 13 19 20 14 21 22 15 23 24 16 25 26 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4884 1.4069 1.4867 1.4056 1.245 1.2442 1.5731 1.5822 1.5399 1.5435 1.5313 1.5423 1.5441 1.1058 1.1071 1.5457 1.1086 1.1067 1.5425 1.1028 1.105 1.5418 1.1083 1.1061 1.5434 1.1055 1.1063 1.5436 1.1067 1.1062 1.1056 1.1052 1.1044 1.1024 1.1035 1.1054 1.1065 1.1065 1.1048 1.1063 1.1063 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 9 10 10 11 1 1 1 2 2 7 6 6 6 13 13 19 6 6 6 14 14 21 5 5 5 15 15 23 5 5 5 16 16 25 1 1 3 2 2 4 7 7 7 17 17 27 8 8 8 18 18 29 9 9 9 31 31 32 10 10 10 34 34 35 13 13 13 37 37 38 14 14 14 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 10 11 12 11 12 12 2 7 8 7 8 8 13 19 20 19 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 3 5 5 4 5 5 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 121.9194 120.7126 110.0502 107.4659 106.7935 110.3907 106.8469 115.1988 111.1548 106.4321 108.0995 106.3293 109.6188 115.1934 114.5536 107.5672 107.5495 109.5174 110.0197 107.3644 114.7732 108.6312 107.2781 109.0423 110.217 106.5727 114.2197 107.2717 107.0656 109.5299 110.0329 108.5385 116.2108 108.806 105.8379 108.996 109.9367 106.618 117.6502 119.3009 122.975 118.286 119.0961 122.487 111.5365 109.2691 109.0611 109.8962 109.8382 107.1324 111.4976 109.8977 109.3688 109.1796 109.9488 106.8361 111.5935 111.8359 109.8658 108.5125 107.407 107.4392 111.9358 111.876 109.1036 107.9715 108.4145 107.3805 111.2077 111.2676 111.032 107.7637 107.6902 107.7097 111.299 111.183 111.028 107.7216 107.7819 107.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 12 12 12 6 6 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 10 10 12 12 9 9 10 10 11 11 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 11 11 6 6 6 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 7 8 3 5 1 7 8 4 5 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 1 3 1 3 1 3 2 4 2 4 2 4 13 19 20 13 19 20 13 19 20 14 21 22 14 21 22 14 21 22 17 27 28 17 27 28 17 27 28 18 29 30 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 36.1145 151.483 -84.2328 169.8338 -13.2002 -41.2522 -156.6843 78.1924 -160.8655 23.1882 -175.0583 63.3584 -52.9843 64.6992 -56.8841 -173.2268 -59.4382 178.9785 62.6357 -54.3579 -177.7878 67.9668 64.1007 -59.3292 -173.5746 -169.9442 66.6259 -47.6196 -126.007 50.7893 113.9666 -69.2371 -7.1388 169.6575 121.4728 -54.295 -120.7806 63.4516 2.2316 -173.5362 -55.9761 -177.9756 66.6552 62.6099 -59.3896 -174.7588 -175.7571 62.2434 -53.1258 -177.548 60.1218 -54.7189 61.148 -61.1821 -176.0229 -58.6898 178.98 64.1393 -178.1252 60.1705 -56.6346 -57.1948 -178.8991 64.2958 60.5904 -61.1139 -177.919 -174.146 64.6511 -52.333 -52.0384 -173.2413 69.7746 64.6194 -56.5834 -173.5675 -60.3286 61.4384 -179.348 60.0022 -178.2308 -59.0172 179.2383 -58.9947 60.2189 -55.8629 65.4783 -175.8545 67.4683 -171.1905 -52.5233 -176.0054 -54.6642 64.003 -59.7581 60.3878 -179.6529 61.5825 -178.2715 -58.3123 179.2032 -60.6508 59.3085 -58.9403 61.1568 -179.0093 62.6798 -177.2231 -57.3892 179.5828 -60.3201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:17,18,15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s5;s5;s1s3s5;s2s4s5;s7;s8;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352182 0.000000 2.183174 3.988558 0.000000 4.003626 2.186918 4.761349 0.000000 2.494017 2.495155 2.445442 2.444315 0.000000 1.444360 1.442943 3.528223 3.519220 2.903308 0.000000 2.378032 2.374767 4.526784 4.542072 4.264209 1.527606 0.000000 2.411949 2.440465 4.137175 4.110874 3.436545 1.530274 2.600256 0.000000 3.657597 3.638948 2.904464 2.902588 1.549556 4.252495 5.431103 4.969717 0.000000 3.389870 3.393455 3.187915 3.125126 1.550258 3.620437 5.135542 3.474190 2.564140 0.000000 1.382542 2.809165 1.202057 3.688740 1.526412 2.488152 3.662987 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5.968863 5.907674 4.577335 4.015810 2.178979 2.807767 5.711797 7.205794 2.770737 4.296144 0.000000 2.680435 3.370786 4.845417 5.637546 4.952306 2.143151 1.107119 2.766407 6.050833 5.926507 4.083389 4.591604 2.186438 3.390573 5.852780 6.954494 2.806256 4.659040 1.783030 0.000000 2.681196 2.717677 3.923651 3.811120 3.054836 2.168013 3.525411 1.108579 4.626365 2.993557 2.980425 2.929251 4.752331 2.176291 5.403986 4.140958 6.054437 2.724945 3.825639 3.769745 0.000000 2.614611 3.412984 4.305046 5.182824 4.241972 2.148847 2.850333 1.106691 5.726511 4.522941 3.550916 4.149275 4.249174 2.190027 6.192476 5.466096 5.280430 2.842844 3.246791 2.574185 1.775834 0.000000 3.987965 4.484156 2.603008 3.964167 2.172831 4.864153 5.989822 5.625902 1.102846 2.807603 2.675643 3.451173 5.856200 6.857236 2.175573 2.728068 7.329274 7.744571 6.740608 6.573411 5.093663 6.117844 0.000000 4.537506 4.003809 3.938535 2.661229 2.171641 4.891039 6.042915 5.617590 1.105005 2.717964 3.452969 2.712156 5.971432 6.527880 2.183637 3.265433 7.433741 7.428060 6.538711 6.845432 5.066124 6.382165 1.792269 0.000000 3.476183 3.537254 3.452690 3.396097 2.205016 3.586338 5.116348 3.177334 3.539387 1.108281 2.787415 2.783872 5.962358 4.140827 4.805711 2.172059 7.444461 4.451740 5.550601 5.520754 2.136671 3.742833 3.794287 3.747888 0.000000 4.429680 3.835542 4.146707 2.586796 2.163761 4.481810 5.948755 4.470925 2.830024 1.106066 3.482447 2.575027 6.502430 5.218946 4.222315 2.182546 8.014461 5.672387 6.300584 6.597320 3.570945 5.247792 3.238686 2.517332 1.775618 0.000000 2.564333 3.398775 4.100121 5.281683 4.394208 2.839283 2.175579 4.256703 4.859453 5.816047 3.532006 4.269425 1.105516 5.192775 4.125945 6.682771 2.183008 6.616062 3.088895 2.521328 4.899533 4.381256 5.338464 5.763759 5.883755 6.460834 0.000000 3.246391 2.608761 4.952523 4.298185 4.295869 2.809261 2.173482 4.278351 4.703451 5.746602 4.046747 3.594094 1.106319 4.817845 3.873694 6.893005 2.182864 6.349909 2.531649 3.093235 4.909450 4.788474 5.490717 5.342742 5.866001 6.107042 1.779518 0.000000 4.213648 3.498619 6.299794 5.258239 5.459700 2.897266 2.874598 2.185950 6.859337 5.871847 5.257962 4.614580 4.347215 1.106712 7.084468 7.171435 4.974364 2.174870 2.306140 2.954952 3.092536 2.506628 7.563924 7.291759 5.141576 6.213049 5.039651 4.686232 0.000000 4.174171 2.655059 5.999639 3.793504 4.527623 2.794965 3.395240 2.178755 5.878322 4.789068 4.827604 3.439520 4.665823 1.106199 6.271250 6.234797 5.612844 2.184401 2.892736 3.935346 2.569688 3.096539 6.689910 6.083867 4.155076 4.870441 5.343852 4.612805 1.776979 0.000000 3.302433 3.765899 3.026059 4.143176 2.896142 4.090003 4.615730 5.403416 2.203839 4.367343 2.767102 3.429320 3.918069 6.556912 1.105555 4.874163 5.209117 7.817019 5.411662 5.274366 5.374372 5.861471 2.538149 3.112544 5.050102 4.833485 3.328700 3.496439 6.928796 6.386532 0.000000 3.963724 3.195126 4.239943 2.932032 2.908253 4.139222 4.699049 5.413924 2.206582 4.323612 3.537566 2.699389 4.097258 6.230832 1.105166 5.204444 5.361723 7.523527 5.172767 5.624787 5.367461 6.155843 3.107628 2.543979 5.031571 4.394736 3.982541 3.265559 6.649094 5.766767 1.794304 0.000000 4.854836 4.742704 4.265497 4.235680 3.561944 5.457790 6.103897 6.668158 2.181080 4.764402 4.052579 4.007694 5.407007 7.688932 1.104448 5.139434 6.635442 8.885677 6.742585 6.887212 6.464549 7.281411 2.505189 2.521681 5.685746 4.897948 4.981304 4.733624 8.174559 7.319971 1.781184 1.781238 0.000000 4.084544 5.196795 2.466688 5.067064 2.909795 5.013230 6.393978 5.016554 3.406088 2.205080 2.860374 4.341566 6.855297 6.338975 4.721964 1.102415 8.351241 6.723916 7.155358 6.634719 4.178471 5.196635 2.849389 3.878794 2.584362 3.111394 6.355401 6.848559 7.189504 6.506869 4.768371 5.457103 5.309812 0.000000 5.028148 5.474171 3.522736 4.603218 2.981441 5.761503 7.167014 5.945229 2.830304 2.205184 3.667150 4.275542 7.453933 7.091011 4.304662 1.103531 8.988855 7.550117 7.823550 7.640291 5.065068 6.394676 2.274083 2.831204 3.101799 2.515480 7.035828 7.181703 8.007118 6.984271 4.728081 5.026100 4.643213 1.784326 0.000000 5.268147 5.729051 4.107129 5.044270 3.582765 5.814857 7.319059 5.525576 4.118885 2.171344 4.128095 4.678814 7.948975 6.552470 5.633696 1.105434 9.474251 6.658891 7.885330 7.660298 4.486727 5.881176 3.790750 4.126762 2.446310 2.534136 7.637546 7.813252 7.555025 6.574740 5.968208 6.198414 6.175813 1.790871 1.780046 0.000000 4.547365 4.991217 6.406640 7.122575 6.662112 4.264540 2.817300 5.286059 7.314726 7.953791 5.809234 6.221531 2.200415 5.705295 6.566156 8.941579 1.106465 7.065250 3.126513 2.617443 6.253623 5.189146 7.858677 8.141002 7.783827 8.557988 2.550664 3.109981 5.055661 5.992800 5.832063 6.215438 7.390479 8.594227 9.424123 9.798535 0.000000 4.968240 4.491452 6.984957 6.424656 6.597556 4.249901 2.823214 5.311719 7.208753 7.904660 6.137771 5.778159 2.201169 5.375290 6.404711 9.101370 1.106464 6.826678 2.585874 3.183424 6.268216 5.547576 7.960280 7.844502 7.774048 8.294483 3.110206 2.545095 4.714313 5.357481 5.924281 5.775065 7.218414 8.967571 9.533387 9.938573 1.787611 0.000000 4.987108 5.030643 6.605290 6.827235 6.611476 4.772856 3.517433 6.093227 6.912161 8.078455 5.992414 6.096606 2.196948 6.542761 5.857133 9.079817 1.104816 8.032393 3.790972 3.816728 6.929973 6.253451 7.524432 7.661603 8.135583 8.556898 2.526306 2.532127 6.043546 6.556631 5.191266 5.390494 6.507745 8.838948 9.370468 10.032414 1.785444 1.785664 0.000000 5.143958 5.045301 6.667046 6.327651 6.092976 4.290479 4.852950 2.812621 7.658673 5.872435 5.860428 5.680991 6.391242 2.201660 8.320656 6.875246 7.199853 1.106313 4.668091 4.644211 3.047925 2.653829 8.135219 8.041509 4.842025 6.281422 6.793398 6.796313 2.549083 3.111755 8.204502 8.131927 9.408070 6.847761 7.896369 6.914396 7.107339 7.121799 8.267636 0.000000 5.139402 4.512537 6.417845 5.180646 5.297557 4.241100 5.192233 2.828454 6.816241 4.814401 5.507462 4.789376 6.626612 2.200161 7.660305 5.920851 7.665898 1.106268 4.989291 5.339151 2.543270 3.243646 7.356008 6.982818 3.804756 4.974607 7.042234 6.757378 3.103645 2.543441 7.775189 7.442925 8.695820 6.160789 6.884279 5.855227 7.814996 7.568008 8.661562 1.786851 0.000000 5.963546 5.081894 7.640608 6.060400 6.523116 4.785016 5.258049 3.518396 8.013652 6.333649 6.643328 5.727197 6.733373 2.196998 8.612985 7.557023 7.465597 1.104675 4.734294 5.338594 3.758166 3.841822 8.672434 8.207029 5.396211 6.454562 7.358416 6.921640 2.510103 2.535144 8.667437 8.221388 9.676739 7.759448 8.484936 7.585067 7.561650 7.147374 8.518231 1.786251 1.784795 0.000000 0.4680083 0.3360998 0.2587815 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= 222 222 223 223 224 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 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= 11278 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.34D-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= 221 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.131546030994 -847.303115020846 -0.171568989852 -847.389194087939 -0.086079067093 -846.679818834087 0.709375253852 -847.644419914030 -0.964601079943 -847.689074886052 -0.044654972021 -847.692901432864 -0.003826546813 -847.693049893761 -0.000148460897 -847.693069869724 -0.000019975963 -847.693288616741 -0.000218747017 -847.693288904072 -0.000000287331 -847.693288601959 0.000000302113 -847.693290146924 -0.000001544965 -847.693290175784 -0.000000028860 -847.693290179249 -0.000000003465 -847.693290179918 -0.000000000669 -847.693290179949 -0.000000000031 -847.693290179930 0.000000000020 -847.693290180 18 8.445040393777e+02 -5.025337177202e+03 1.809213805509e+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= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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. 4.02735580e-01 -8.25410621e-01 2.10385069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.011613035 0.008400958 0.015540050 0.017403794 0.002958090 -0.010574120 -0.050014038 0.021753844 0.045739741 -0.026644887 -0.007192847 -0.064532071 -0.003101825 0.005479339 -0.004826849 0.006215843 -0.003492105 0.007229533 0.006323859 -0.003427693 0.001013722 0.003392539 -0.005494585 0.004866551 -0.013632123 -0.004694022 0.000295283 0.001898549 -0.016490582 -0.004120019 0.031293993 -0.016131161 -0.033859467 0.011998023 0.002959247 0.046078000 -0.008138368 0.001659561 -0.001425278 0.002572095 0.002420351 -0.006436704 -0.000544403 0.008277263 -0.002707791 -0.006758942 -0.000492938 0.008652931 0.001528082 0.005233890 -0.000796314 0.003702893 -0.004929127 -0.002021967 -0.002686386 0.000795651 0.000944576 -0.002144831 -0.000642741 -0.000923028 0.009709926 0.003625902 -0.000959169 0.001151957 0.002400585 -0.002066891 0.004809867 0.000252736 -0.001900160 0.003115352 0.000056982 0.001704567 -0.011486011 0.002164285 -0.003205268 0.001707904 0.003147542 0.001358924 0.002607509 -0.001074418 -0.000721203 0.001796813 -0.000735817 0.001448226 -0.000503647 -0.000751228 0.000819161 0.000522222 -0.000996746 0.003185843 0.001615048 0.001467195 0.004903968 0.003059540 -0.000869570 -0.003718431 -0.003944366 0.001757594 -0.001064934 0.001133432 0.000424002 0.001538614 -0.003710139 0.001229698 -0.002112532 -0.000070483 -0.005520123 -0.000618558 0.002314483 -0.001012387 0.006353928 0.004368784 -0.002874135 -0.004471423 -0.000763536 0.005502548 -0.001098372 0.001966680 -0.000687100 0.006349456 -0.006756695 -0.001617306 -0.000593196 0.003078458 -0.002840632 -0.003269328 0.064532071 0.011765323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.712262808427 -847.712272433231 -0.000009624805 -847.712272411258 0.000000021974 -847.712272469704 -0.000000058447 -847.712272482420 -0.000000012716 -847.712272486172 -0.000000003752 -847.712272486309 -0.000000000137 -847.712272486313 -0.000000000005 -847.712272486343 -0.000000000030 -847.712272486 9 8.435264436788e+02 -4.966651625695e+03 1.780569840591e+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= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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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0.85922 0.94733 0.92015 1.07466 1.25370 1.09166 0.23603 0.44674 0.27181 1.13254 0.85910 0.97730 0.86304 1.22048 1.02273 1.13110 0.36836 0.35561 0.27736 1.13254 0.85910 0.97838 0.85907 1.28596 1.00545 1.08219 0.42354 0.35448 0.21737 1.17436 0.81390 0.72595 0.56545 0.87121 0.88742 0.83168 0.04902 0.00679 -0.00247 1.17472 0.81364 0.76793 0.50434 0.81944 0.93503 0.64798 0.00131 0.04634 -0.02816 1.17425 0.81412 0.72506 0.64805 0.86658 0.87627 0.93722 0.11069 0.07147 0.20582 1.17428 0.81409 0.72531 0.63696 0.90971 0.84417 0.91598 0.15406 0.04117 0.18530 1.17430 0.81418 0.72372 0.66763 0.86217 0.84927 0.94067 0.15145 0.05519 0.20648 1.17432 0.81415 0.72382 0.65891 0.88315 0.82894 0.93128 0.10279 0.11342 0.17174 1.17464 0.81380 0.79978 0.29203 0.79015 0.74416 0.89812 0.05794 0.16634 0.11189 1.17463 0.81376 0.80002 0.28943 0.80805 0.72260 0.90049 0.11036 0.16625 0.07042 1.17427 0.81427 0.72193 0.62286 0.88810 0.83903 0.93607 0.10334 0.06707 0.19174 1.17427 0.81428 0.72267 0.61855 0.89237 0.86344 0.90586 0.14835 0.05625 0.16211 1.17422 0.81433 0.72065 0.71631 0.91841 0.86997 0.92611 0.21331 0.14182 0.21503 1.17422 0.81436 0.72198 0.70530 0.87718 0.92499 0.91304 0.16340 0.21088 0.20271 1.17425 0.81436 0.72400 0.69114 0.87761 0.90669 0.91771 0.16163 0.20509 0.22616 1.17425 0.81436 0.72380 0.69416 0.92096 0.86390 0.91805 0.23232 0.13230 0.22119 0.51036 0.26672 0.50963 0.28160 0.51403 0.28365 0.50964 0.25180 0.51201 0.23648 0.51110 0.25161 0.51584 0.28351 0.51006 0.24131 0.51222 0.26153 0.51232 0.26721 0.51529 0.27317 0.51151 0.25247 0.51039 0.25940 0.51087 0.25482 0.50970 0.26714 0.50771 0.23219 0.51229 0.26153 0.50969 0.27540 0.51092 0.27819 0.51084 0.27832 0.51087 0.26554 0.51063 0.27668 0.51057 0.27681 0.51052 0.26422 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 -0.232508 -0.233692 -0.207614 -0.198074 0.076698 0.317424 -0.429528 -0.401029 -0.445075 -0.402521 0.151139 0.143999 -0.358668 -0.358148 -0.710156 -0.708053 -0.698641 -0.695276 0.222924 0.208774 0.202323 0.238560 0.251519 0.237291 0.200650 0.248638 0.226249 0.220461 0.211541 0.236016 0.230212 0.234311 0.223156 0.260097 0.226184 0.214915 0.210892 0.210843 0.223593 0.212693 0.212621 0.225259 0.00000 6.33640467e-01 -5.67789197e-01 1.50659801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6106 -1.4432 0.3829 2.1962 -101.3565 -104.7515 -129.0867 0.1542 4.5632 -5.7352 10.3751 6.9801 -17.3551 0.1542 4.5632 -5.7352 -19.0518 -7.3641 5.7044 -6.9428 -7.7729 -8.6807 15.0994 -6.3479 -5.0328 8.8939 -3357.1239 -2305.1591 -975.6827 -60.9736 5.7952 -44.3345 23.6072 -6.6317 -12.8276 -930.4923 -732.8755 -532.6500 -5.5753 -4.8571 -12.0667 0 -847.7122725 2.189E-9 2.183E-5 7.713597,5.1895197,-12.9031167,0.1146419,3.3926315,-4.2639606 C01 [X(C14H24O4)] 0.6336405 -0.5677892 0.1506598 @ -0.000051930 0.000082074 -0.000028037 -0.000041693 -0.000032119 0.000062142 -0.000021384 -0.000028637 0.000026692 -0.000016797 0.000001758 -0.000013907 0.000001748 0.000018590 -0.000015681 0.000095452 -0.000038844 -0.000067576 -0.000051529 -0.000041103 0.000022283 0.000001365 -0.000006868 0.000027148 0.000003040 -0.000006147 -0.000007814 -0.000008568 -0.000045578 -0.000008301 0.000027847 0.000029399 0.000052880 0.000058080 0.000042518 -0.000045369 0.000011301 0.000023712 0.000012741 0.000000740 0.000004539 0.000009488 -0.000013295 -0.000019426 0.000016435 0.000017547 -0.000002567 -0.000005687 -0.000006540 -0.000008607 -0.000005567 -0.000003055 0.000011617 -0.000011079 -0.000009294 0.000007715 0.000002010 0.000015762 0.000000524 -0.000000766 0.000011155 0.000000657 -0.000011085 -0.000000960 -0.000000942 -0.000009573 0.000005323 -0.000002625 -0.000010233 -0.000005665 -0.000001816 0.000004186 -0.000012266 0.000007174 0.000006488 -0.000005233 -0.000002709 0.000007877 -0.000003360 -0.000005063 -0.000008300 -0.000005432 0.000000409 0.000001155 0.000001370 -0.000003039 -0.000002514 -0.000004076 0.000001998 -0.000005627 0.000005037 0.000004194 0.000009931 0.000001484 0.000004415 -0.000005784 -0.000001504 0.000012822 -0.000005367 0.000004542 -0.000002599 0.000006087 -0.000009207 -0.000003678 -0.000001080 -0.000007297 -0.000009166 0.000000655 0.000001398 0.000001521 0.000010932 0.000005411 0.000004146 -0.000005937 -0.000002482 0.000009735 0.000002357 0.000007229 -0.000001139 0.000006295 -0.000001574 -0.000004930 -0.000004386 0.000007310 -0.000001914 -0.000008108 232.1473999999999 AuxInfo=1/0/N:17,18,15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s5;s5;s1s3s5;s2s4s5;s7;s8;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223286 EM64L-G09RevD.01 3-Dec-2017 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:17,18,15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s5;s5;s1s3s5;s2s4s5;s7;s8;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16567.inp" -scrdir="/scratch/" chk=000223286-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223286 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| 0.000393 0.000075 0.078929 0.021930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.432871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.8430607233 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:17,18,15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s5;s5;s1s3s5;s2s4s5;s7;s8;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.454145 0.000000 2.270512 4.121834 0.000000 4.136606 2.276236 4.849681 0.000000 2.543852 2.543253 2.451223 2.448156 0.000000 1.488404 1.486712 3.638283 3.614920 2.963703 0.000000 2.418641 2.415676 4.660330 4.685870 4.305099 1.531333 0.000000 2.453680 2.475676 4.246859 4.151678 3.573595 1.542349 2.595108 0.000000 3.635231 3.591482 2.931828 2.938340 1.573125 4.225083 5.330466 5.081036 0.000000 3.592988 3.594070 3.139816 3.017365 1.582175 3.903093 5.402797 3.901900 2.585469 0.000000 1.406883 2.887829 1.245045 3.764460 1.539913 2.531595 3.710824 3.251951 2.510022 2.563671 0.000000 2.895180 1.405598 3.765050 1.244212 1.543509 2.514079 3.718288 3.203791 2.502045 2.510224 2.603403 0.000000 2.914754 2.979540 4.802462 4.993682 4.602264 2.587364 1.544121 3.979467 5.202598 5.983561 3.999450 4.100437 0.000000 3.869632 3.043992 5.749434 4.521905 4.706161 2.601140 3.153544 1.545694 6.171158 4.921357 4.680844 3.910425 4.616703 0.000000 3.805569 3.679345 3.505424 3.442848 2.616320 4.356649 5.062780 5.569315 1.542543 3.988451 3.080473 3.013484 4.501834 6.600737 0.000000 4.428437 4.996729 3.141949 4.425073 2.652409 5.103926 6.566153 5.077861 3.093354 1.541801 3.176622 3.932758 7.051356 6.235092 4.579226 0.000000 4.345500 4.359208 6.214836 6.353815 6.143934 3.942634 2.552654 5.147173 6.684792 7.515219 5.499912 5.561285 1.543385 5.524684 5.837103 8.584829 0.000000 5.003457 4.406542 6.593132 5.493960 5.623532 3.953514 4.612894 2.553559 7.156262 5.423353 5.644144 4.999207 6.113152 1.543620 7.811248 6.592081 6.989967 0.000000 3.374002 2.612979 5.623903 4.770309 4.911381 2.142403 1.105777 2.836782 5.968864 5.907675 4.577335 4.015810 2.178979 2.807767 5.711797 7.205794 2.770737 4.296144 0.000000 2.680435 3.370786 4.845416 5.637545 4.952306 2.143151 1.107119 2.766406 6.050833 5.926506 4.083388 4.591603 2.186438 3.390573 5.852780 6.954493 2.806256 4.659040 1.783029 0.000000 2.681197 2.717678 3.923652 3.811120 3.054836 2.168013 3.525412 1.108579 4.626365 2.993558 2.980425 2.929251 4.752331 2.176291 5.403987 4.140959 6.054437 2.724945 3.825640 3.769744 0.000000 2.614611 3.412985 4.305046 5.182824 4.241972 2.148847 2.850333 1.106691 5.726511 4.522941 3.550915 4.149275 4.249175 2.190027 6.192477 5.466096 5.280431 2.842844 3.246792 2.574185 1.775834 0.000000 3.987965 4.484156 2.603008 3.964167 2.172831 4.864153 5.989823 5.625901 1.102846 2.807602 2.675644 3.451173 5.856200 6.857236 2.175574 2.728067 7.329274 7.744571 6.740608 6.573411 5.093664 6.117845 0.000000 4.537506 4.003810 3.938535 2.661229 2.171641 4.891039 6.042915 5.617590 1.105005 2.717964 3.452969 2.712157 5.971433 6.527881 2.183638 3.265432 7.433741 7.428060 6.538712 6.845433 5.066125 6.382165 1.792269 0.000000 3.476183 3.537254 3.452691 3.396097 2.205016 3.586337 5.116348 3.177333 3.539387 1.108281 2.787415 2.783872 5.962358 4.140827 4.805711 2.172059 7.444461 4.451740 5.550601 5.520753 2.136671 3.742833 3.794287 3.747888 0.000000 4.429680 3.835541 4.146707 2.586796 2.163761 4.481810 5.948755 4.470925 2.830024 1.106065 3.482447 2.575026 6.502430 5.218946 4.222315 2.182546 8.014460 5.672387 6.300585 6.597319 3.570945 5.247792 3.238686 2.517331 1.775617 0.000000 2.564333 3.398775 4.100121 5.281682 4.394208 2.839283 2.175580 4.256702 4.859453 5.816047 3.532006 4.269424 1.105516 5.192775 4.125945 6.682771 2.183008 6.616062 3.088895 2.521328 4.899534 4.381257 5.338464 5.763760 5.883755 6.460833 0.000000 3.246392 2.608762 4.952524 4.298185 4.295869 2.809261 2.173482 4.278350 4.703451 5.746603 4.046747 3.594094 1.106319 4.817845 3.873695 6.893005 2.182863 6.349909 2.531649 3.093234 4.909451 4.788474 5.490717 5.342743 5.866001 6.107042 1.779517 0.000000 4.213648 3.498618 6.299794 5.258239 5.459700 2.897266 2.874597 2.185950 6.859337 5.871847 5.257962 4.614580 4.347214 1.106711 7.084468 7.171435 4.974363 2.174869 2.306140 2.954952 3.092536 2.506628 7.563924 7.291759 5.141576 6.213049 5.039651 4.686232 0.000000 4.174171 2.655058 5.999639 3.793504 4.527622 2.794964 3.395239 2.178755 5.878322 4.789068 4.827603 3.439520 4.665823 1.106199 6.271250 6.234796 5.612843 2.184401 2.892737 3.935345 2.569687 3.096539 6.689910 6.083867 4.155075 4.870440 5.343852 4.612805 1.776979 0.000000 3.302433 3.765899 3.026059 4.143176 2.896142 4.090002 4.615730 5.403416 2.203838 4.367343 2.767102 3.429320 3.918070 6.556912 1.105555 4.874162 5.209117 7.817019 5.411662 5.274365 5.374372 5.861471 2.538149 3.112544 5.050101 4.833484 3.328700 3.496439 6.928796 6.386532 0.000000 3.963724 3.195127 4.239943 2.932032 2.908254 4.139222 4.699050 5.413924 2.206582 4.323612 3.537566 2.699390 4.097259 6.230833 1.105165 5.204444 5.361723 7.523527 5.172767 5.624787 5.367462 6.155844 3.107628 2.543980 5.031572 4.394736 3.982540 3.265560 6.649094 5.766768 1.794305 0.000000 4.854836 4.742704 4.265497 4.235680 3.561945 5.457790 6.103898 6.668158 2.181080 4.764402 4.052579 4.007694 5.407008 7.688933 1.104448 5.139434 6.635442 8.885677 6.742585 6.887212 6.464550 7.281411 2.505189 2.521682 5.685747 4.897948 4.981304 4.733625 8.174558 7.319971 1.781184 1.781238 0.000000 4.084544 5.196795 2.466688 5.067064 2.909794 5.013230 6.393978 5.016553 3.406088 2.205080 2.860375 4.341566 6.855297 6.338975 4.721965 1.102415 8.351240 6.723916 7.155358 6.634719 4.178471 5.196634 2.849389 3.878793 2.584362 3.111393 6.355401 6.848559 7.189503 6.506868 4.768370 5.457103 5.309812 0.000000 5.028148 5.474172 3.522736 4.603218 2.981441 5.761503 7.167015 5.945229 2.830303 2.205184 3.667151 4.275542 7.453934 7.091012 4.304662 1.103532 8.988855 7.550118 7.823551 7.640291 5.065069 6.394676 2.274082 2.831203 3.101800 2.515480 7.035828 7.181703 8.007118 6.984271 4.728080 5.026100 4.643212 1.784327 0.000000 5.268147 5.729051 4.107129 5.044270 3.582765 5.814858 7.319060 5.525576 4.118885 2.171344 4.128096 4.678814 7.948976 6.552470 5.633697 1.105435 9.474251 6.658892 7.885330 7.660298 4.486727 5.881176 3.790750 4.126762 2.446311 2.534136 7.637546 7.813253 7.555026 6.574740 5.968207 6.198414 6.175813 1.790871 1.780046 0.000000 4.547365 4.991217 6.406640 7.122575 6.662112 4.264540 2.817300 5.286059 7.314726 7.953792 5.809234 6.221531 2.200415 5.705295 6.566156 8.941579 1.106465 7.065250 3.126513 2.617444 6.253623 5.189147 7.858678 8.141003 7.783827 8.557988 2.550665 3.109981 5.055661 5.992800 5.832063 6.215438 7.390479 8.594228 9.424124 9.798536 0.000000 4.968240 4.491452 6.984957 6.424656 6.597556 4.249901 2.823214 5.311718 7.208753 7.904660 6.137771 5.778159 2.201169 5.375290 6.404711 9.101369 1.106464 6.826678 2.585873 3.183424 6.268216 5.547576 7.960280 7.844502 7.774048 8.294482 3.110206 2.545094 4.714313 5.357480 5.924281 5.775065 7.218414 8.967571 9.533387 9.938573 1.787611 0.000000 4.987108 5.030643 6.605290 6.827235 6.611476 4.772856 3.517433 6.093227 6.912161 8.078455 5.992414 6.096607 2.196948 6.542761 5.857133 9.079817 1.104816 8.032393 3.790972 3.816728 6.929973 6.253452 7.524433 7.661604 8.135583 8.556898 2.526306 2.532127 6.043546 6.556631 5.191266 5.390494 6.507746 8.838948 9.370468 10.032414 1.785444 1.785664 0.000000 5.143958 5.045301 6.667046 6.327651 6.092976 4.290479 4.852950 2.812622 7.658673 5.872435 5.860428 5.680991 6.391242 2.201660 8.320656 6.875246 7.199853 1.106314 4.668091 4.644211 3.047924 2.653829 8.135219 8.041509 4.842024 6.281421 6.793398 6.796313 2.549083 3.111755 8.204502 8.131927 9.408070 6.847760 7.896369 6.914396 7.107340 7.121799 8.267637 0.000000 5.139402 4.512537 6.417845 5.180646 5.297557 4.241100 5.192232 2.828455 6.816241 4.814401 5.507462 4.789376 6.626612 2.200161 7.660305 5.920851 7.665897 1.106268 4.989291 5.339151 2.543269 3.243646 7.356008 6.982818 3.804756 4.974607 7.042233 6.757378 3.103645 2.543440 7.775189 7.442925 8.695821 6.160789 6.884279 5.855227 7.814996 7.568008 8.661562 1.786851 0.000000 5.963546 5.081894 7.640608 6.060400 6.523115 4.785016 5.258048 3.518397 8.013652 6.333649 6.643328 5.727197 6.733373 2.196998 8.612985 7.557023 7.465597 1.104674 4.734294 5.338594 3.758165 3.841821 8.672434 8.207029 5.396211 6.454561 7.358416 6.921640 2.510103 2.535144 8.667437 8.221388 9.676739 7.759448 8.484936 7.585068 7.561650 7.147374 8.518232 1.786251 1.784795 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:17,18,15,16,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s6;s5;s5;s1s3s5;s2s4s5;s7;s8;s9;s10;s13;s14;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4680083 0.3360998 0.2587815 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= 11278 LenP2D= 36084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.34D-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= 222 222 222 222 222 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.147474069439 -847.292509209614 -0.145035140175 -847.319185875476 -0.026676665862 -846.726621379486 0.592564495989 -847.684843037992 -0.958221658506 -847.706069390273 -0.021226352281 -847.711742434515 -0.005673044242 -847.711851058128 -0.000108623613 -847.711914891616 -0.000063833488 -847.711931975988 -0.000017084371 -847.712178504703 -0.000246528716 -847.712177877503 0.000000627200 -847.712179094555 -0.000001217051 -847.712179419835 -0.000000325281 -847.712179535985 -0.000000116150 -847.712179536660 -0.000000000675 -847.712179536735 -0.000000000075 -847.712179536744 -0.000000000009 -847.712179536738 0.000000000005 -847.712179537 19 8.435268601884e+02 -4.966652191763e+03 1.780570091314e+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= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791255. 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= 1.91D+02 4.23D+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= 8.86D+01 1.86D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.93D-01 4.70D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.95D-05 5.30D-04. 60 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 4.53D-09 4.83D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.35D-13 4.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 567 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.745 -0.216 158.663 0.193 0.826 141.993 289.116 2.589 226.011 -0.168 14.631 278.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3688.900S Sun Dec 3 16:33:40 2017 -18.82015 -18.81842 -18.77368 -18.77092 -10.04568 -10.04435 -10.04107 -9.96008 -9.92150 -9.92049 -9.91188 -9.91177 -9.90794 -9.89624 -9.89422 -9.88972 -9.88957 -9.88640 -1.03802 -1.00755 -0.96358 -0.93426 -0.77387 -0.75546 -0.72057 -0.69191 -0.68295 -0.65177 -0.63051 -0.59460 -0.58545 -0.56696 -0.55560 -0.53983 -0.53643 -0.51640 -0.45754 -0.44516 -0.43263 -0.42384 -0.41697 -0.41528 -0.41211 -0.39876 -0.39278 -0.38373 -0.37889 -0.36955 -0.36928 -0.36167 -0.35730 -0.35200 -0.34491 -0.33857 -0.33557 -0.32988 -0.32233 -0.31713 -0.31215 -0.31031 -0.30669 -0.30135 -0.29989 -0.29571 -0.29099 -0.28758 -0.27170 -0.26159 -0.24550 -0.23148 -0.06870 -0.06487 0.02871 0.04583 0.05848 0.07626 0.08011 0.08593 0.08644 0.09419 0.10660 0.11433 0.11451 0.11717 0.12541 0.12837 0.13483 0.13610 0.13936 0.14459 0.14653 0.15489 0.15971 0.16356 0.16610 0.16659 0.17579 0.17862 0.18094 0.18451 0.18543 0.19289 0.19624 0.19777 0.20308 0.21008 0.21274 0.21334 0.22641 0.23077 0.23509 0.24341 0.24639 0.25264 0.26134 0.26816 0.27422 0.27711 0.28451 0.28919 0.29663 0.30363 0.31506 0.32152 0.32938 0.33253 0.34022 0.35377 0.36084 0.36591 0.36821 0.38170 0.38590 0.39164 0.39984 0.41422 0.41942 0.42236 0.43206 0.44732 0.45354 0.46613 0.48302 0.48601 0.49478 0.50484 0.52101 0.52313 0.53640 0.55395 0.56704 0.57499 0.60254 0.61748 0.61945 0.68910 0.70718 0.72514 0.76046 0.77707 0.78399 0.80900 0.83334 0.84796 0.85309 0.86446 0.88156 0.88370 0.89451 0.91465 0.93078 0.94927 0.97051 0.98901 1.00234 1.01495 1.02546 1.04446 1.05009 1.05576 1.06334 1.06758 1.07305 1.08236 1.08629 1.09378 1.09981 1.12058 1.12789 1.13085 1.14191 1.16109 1.18659 1.20289 1.20841 1.22710 1.23898 1.24632 1.25409 1.26818 1.28892 1.32675 1.37324 1.37511 1.45632 1.45996 1.63049 1.74087 1.81028 1.87774 22.38497 22.45641 22.46916 22.54559 22.56171 22.58222 22.58513 22.62176 22.63649 22.64281 22.65360 22.65773 22.67495 22.68592 41.49426 41.54827 41.58674 41.59282 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 -0.232535 -0.233921 -0.207678 -0.198263 0.076489 0.317795 -0.429575 -0.401201 -0.445190 -0.402579 0.151323 0.144508 -0.358687 -0.358008 -0.710148 -0.708014 -0.698631 -0.695268 0.222925 0.208773 0.202308 0.238555 0.251549 0.237320 0.200649 0.248630 0.226256 0.220455 0.211505 0.235948 0.230216 0.234289 0.223161 0.260092 0.226183 0.214906 0.210891 0.210832 0.223595 0.212687 0.212605 0.225255 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 -0.232535 -0.233921 -0.207678 -0.198263 0.076489 0.317795 0.002123 0.039662 0.043679 0.046699 0.151323 0.144508 0.088024 0.089444 -0.022483 -0.006832 -0.053312 -0.044721 0.00000 5.94504628e-01 6.13709521e-01 -1.30535645e-01 1.84745209e+02 -2.16038581e-01 1.58662558e+02 1.92617460e-01 8.25748098e-01 1.41992884e+02 -11.1415 -10.6219 -7.9827 -0.0007 0.0002 0.0005 29.9674 38.3937 42.2415 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 29.9010 38.2811 42.1832 58.8275 70.0613 79.8567 85.9667 95.2199 105.6096 151.7664 166.8167 178.3220 200.8189 213.2735 218.9379 233.6849 237.2649 262.2230 265.5606 283.0900 306.0222 314.2834 329.0387 343.5870 368.9202 375.9705 439.2862 446.7874 469.1427 554.7683 572.6836 637.7469 658.9384 671.2594 693.5456 741.9496 746.9214 765.5862 787.8331 831.9755 838.8074 857.4200 894.2310 894.4289 906.6594 916.3875 919.7532 933.8180 1017.8973 1020.6660 1041.0602 1042.6224 1052.7427 1060.6460 1079.5205 1081.6290 1092.9803 1104.5686 1120.0986 1136.0703 1158.4349 1182.2957 1191.1921 1194.2016 1237.9214 1256.0031 1275.8086 1289.2509 1295.7931 1300.3846 1303.3525 1308.2792 1327.6206 1337.2205 1353.4604 1361.8911 1391.7020 1396.2177 1399.3364 1402.3168 1445.7351 1451.8806 1457.9135 1470.8840 1474.6380 1475.4898 1476.5998 1478.0611 1479.8186 1480.6995 1486.6822 1487.6797 1487.9538 1493.7619 1635.9651 1670.3231 2974.4762 2975.9112 2981.8992 2982.7631 2985.3924 2994.8589 2995.2624 2996.2284 3004.0909 3018.2692 3033.3907 3041.5557 3046.3945 3054.1867 3060.2717 3068.2436 3077.4430 3077.9637 3079.8218 3080.6220 3081.3826 3082.5974 3097.1686 3105.9750 4.1151 4.3048 3.9318 2.2112 2.5563 2.3223 1.8428 2.6183 2.1608 3.1344 3.6427 2.6135 3.8202 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