Gaussian 09 GINC-KIMIK2028 CBGUSER 000221721 EM64L-G09RevD.01 1-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 256.16879999999986 0 1 AuxInfo=1/0/N:13,14,20,18,19,7,5,16,17,8,6,11,9,10,15,12,4,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,15.3,16.3,17.1/rA:44OOOO1CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;;s3s7;s2s4s10;s10;s10;s3;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25209.inp" -scrdir="/scratch/" chk=000221721.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 000221721 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R43 R44 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 6 8 9 12 11 15 12 6 9 21 22 23 24 8 11 25 26 27 28 29 30 12 13 14 31 32 33 34 35 36 37 38 39 16 17 18 40 19 41 20 42 20 43 44 1.451 1.4411 1.4649 1.3705 1.4641 1.3746 1.2114 1.5272 1.5228 1.1088 1.1144 1.1113 1.1033 1.5315 1.5227 1.1103 1.1099 1.1071 1.1033 1.1048 1.105 1.5238 1.5277 1.5281 1.1224 1.1135 1.1022 1.0991 1.0969 1.0969 1.0998 1.0968 1.0968 1.401 1.4116 1.3982 1.0909 1.3907 1.0861 1.3966 1.0895 1.4032 1.0897 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 11 6 6 6 9 9 21 1 1 1 5 5 23 8 8 8 11 11 25 1 1 1 7 7 27 2 2 2 5 5 29 12 12 12 13 13 14 3 3 3 7 7 32 2 2 4 10 10 10 34 34 35 10 10 10 37 37 38 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 12 15 9 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 13 14 31 14 31 31 7 32 33 32 33 33 4 10 10 34 35 36 35 36 36 37 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 115.0189 119.19 118.0504 113.1796 110.1479 108.2649 109.7442 109.2466 105.9904 104.1704 109.9109 107.7011 112.6797 112.248 109.8656 113.2657 109.15 109.2262 109.3794 109.0493 106.5502 110.9859 101.5595 111.1013 111.1954 111.8788 109.6728 108.8993 101.2839 109.5967 112.7499 113.0155 110.6195 108.4892 108.1825 108.8865 112.4838 109.3502 109.3785 104.0809 109.5714 107.4362 112.3173 112.947 110.1688 121.9967 108.685 129.318 111.7042 111.7963 110.997 107.4853 107.2436 107.3762 111.7698 111.0139 111.8163 107.239 107.4061 107.3505 125.3881 112.8027 121.8075 118.2688 121.5265 120.2038 118.5113 119.5203 121.9681 120.9105 119.2811 119.8083 120.6181 119.6773 119.7046 119.883 120.2424 119.8745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 12 12 12 9 9 15 15 15 11 11 9 9 9 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 11 11 11 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 13 13 14 14 31 31 12 12 12 14 14 14 31 31 31 12 12 12 13 13 13 31 31 31 3 3 17 17 3 3 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 8 8 8 9 9 9 12 12 11 11 11 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 23 24 7 27 28 5 29 30 4 10 7 32 33 16 17 1 23 24 1 23 24 1 23 24 2 29 30 2 29 30 2 29 30 1 27 28 1 27 28 1 27 28 3 32 33 3 32 33 3 32 33 2 4 2 4 2 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 -166.3586 -45.4001 74.2687 88.9504 -152.7743 -36.2072 -93.7733 147.2068 30.3209 -1.4771 178.6957 167.5138 47.2037 -72.48 -3.6807 176.7778 90.3176 -28.7732 -153.4443 -146.4157 94.4935 -30.1776 -30.9423 -150.0332 85.2957 89.8306 -158.5875 -32.2155 -33.6585 77.9235 -155.7046 -149.4646 -37.8827 88.4893 -81.8312 165.9007 42.8882 156.0513 43.7832 -79.2293 39.9181 -72.3501 164.6375 -72.2655 46.1773 171.524 49.724 168.1668 -66.4865 165.8862 -75.671 49.6757 119.36 -60.4505 -118.3466 61.8429 0.4357 -179.3748 58.0823 -62.4125 177.72 -61.5539 177.9513 58.0838 176.7138 56.2191 -63.6484 -56.7366 -176.4237 63.7164 63.0777 -56.6095 -176.4694 -175.2061 65.1067 -54.7532 -179.8491 -0.1992 -0.3464 179.3035 179.7589 -0.4248 0.1987 -179.985 0.2652 -179.5894 -179.3895 0.7559 0.0349 179.9365 -179.7766 0.125 -0.0421 -179.9166 179.8118 -0.0627 -0.1118 179.7631 179.9866 -0.1385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12713 LenP2D= 39806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.03D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00214 0.00271 0.00371 0.00382 0.00397 0.00441 0.00746 0.00916 0.01169 0.01878 0.01995 0.02019 0.02080 0.02088 0.02114 0.02116 0.02129 0.02150 0.02175 0.02597 0.03158 0.03855 0.04020 0.04254 0.04646 0.04797 0.04916 0.05011 0.05359 0.05466 0.05545 0.05563 0.05646 0.05701 0.05733 0.05763 0.05869 0.05936 0.06135 0.06500 0.08334 0.08463 0.09974 0.11002 0.11322 0.11407 0.11635 0.12174 0.12426 0.13302 0.13623 0.13973 0.14624 0.15618 0.15820 0.15951 0.15992 0.15993 0.16006 0.16017 0.16029 0.16047 0.16086 0.16122 0.16787 0.17759 0.21268 0.21668 0.22003 0.22092 0.22577 0.23025 0.23284 0.23826 0.25332 0.25548 0.26014 0.27732 0.29197 0.29381 0.29942 0.30099 0.30523 0.30715 0.31097 0.31474 0.31576 0.32202 0.32388 0.32490 0.32555 0.32799 0.32843 0.33086 0.33164 0.33247 0.33385 0.33441 0.33607 0.33742 0.33989 0.34040 0.34050 0.34093 0.34116 0.34776 0.34863 0.34944 0.35239 0.35330 0.35788 0.36999 0.38269 0.39682 0.41055 0.42021 0.43420 0.45234 0.45862 0.46602 0.47340 0.51406 0.53542 0.80672 0.92883 RFO step: Lambda=-2.00362058D-08. 1 2 3 0.00175224 0.00000129 0.00000000 0.00000057 0.00000001 0.00000001 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 R43 R44 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 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 2.76966 2.78145 2.82780 2.64641 2.80279 2.65049 2.37004 2.89806 2.89699 2.09082 2.09230 2.10204 2.10216 2.89683 2.89277 2.09032 2.09114 2.09998 2.09866 2.08569 2.08275 2.88574 2.91773 2.94255 2.08887 2.09030 2.09529 2.08501 2.08768 2.08794 2.08737 2.08767 2.08803 2.67971 2.68133 2.67360 2.06557 2.66256 2.06876 2.66948 2.07176 2.67837 2.07126 2.06954 1.98281 2.06200 2.06572 1.97281 1.90704 1.90181 1.91872 1.88126 1.87975 1.87255 1.91754 1.93018 1.93316 1.92235 1.88843 1.96413 1.91308 1.89402 1.90377 1.90510 1.88197 1.86960 1.91079 1.92713 1.93898 1.92063 1.89687 1.89797 1.84705 1.90094 1.94266 1.94566 1.92628 1.93386 1.89611 1.87189 1.94237 1.92615 1.89145 1.84864 1.92297 1.90146 1.93945 1.94070 1.90964 2.15426 1.92723 2.20123 1.92424 1.94761 1.91795 1.88900 1.89318 1.89061 1.93171 1.91218 1.94304 1.88664 1.90002 1.88888 2.17217 2.01196 2.09905 2.07923 2.11201 2.09150 2.09137 2.07077 2.12103 2.11287 2.07644 2.09387 2.10313 2.08410 2.09594 2.08068 2.10135 2.10116 3.13101 -1.04941 1.03406 2.83005 -1.34898 0.73875 -2.21920 1.97530 -0.09565 -0.03103 3.07937 -3.11850 1.06561 -1.02943 -0.11605 3.03020 1.00832 -1.08451 3.11024 -3.13236 1.05800 -1.03044 -1.08278 3.10758 1.01915 1.17758 -3.07751 -0.91846 -0.95842 1.06968 -3.05445 -3.00275 -0.97466 1.18439 -1.27361 2.92344 0.82185 2.88780 0.80166 -1.29993 0.83660 -1.24954 2.93206 -1.21737 0.87093 3.00267 0.90969 2.99799 -1.15346 2.96196 -1.23293 0.89881 2.57663 -0.59719 -1.56765 1.54171 0.47333 -2.70049 1.04463 -1.05512 3.13052 -1.06714 3.11630 1.01875 3.11537 1.01562 -1.08193 -1.08653 3.11784 1.02919 1.04721 -1.03160 -3.12025 -3.11495 1.08943 -0.99923 3.13769 -0.03582 -0.00877 3.10091 -3.14044 -0.00545 0.00559 3.14058 0.00430 -3.14029 -3.10577 0.03282 0.00220 3.13841 -3.13260 0.00362 0.00335 -3.13933 -3.13521 0.00530 -0.00662 3.13605 3.14038 -0.00012 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00017 -0.00020 -0.00027 -0.00021 -0.00025 -0.00029 -0.00023 -0.00027 -0.00026 -0.00021 -0.00025 0.00029 0.00031 0.00030 0.00031 0.00032 0.00031 0.00031 0.00033 0.00032 0.00029 0.00031 0.00027 0.00025 0.00027 0.00023 0.00024 0.00025 0.00021 0.00049 0.00052 0.00054 0.00057 0.00049 0.00052 -0.00009 -0.00006 -0.00007 -0.00014 -0.00011 -0.00012 -0.00010 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00009 -0.00011 0.00003 0.00000 0.00005 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 -0.00006 -0.00002 -0.00007 -0.00001 0.00000 0.00002 0.00005 0.00002 0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00006 0.00005 0.00003 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00008 -0.00004 -0.00012 0.00004 -0.00006 0.00009 0.00004 0.00000 0.00000 0.00007 -0.00003 0.00005 -0.00002 -0.00009 0.00004 -0.00006 0.00001 0.00007 -0.00006 -0.00001 -0.00003 0.00005 -0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00048 0.00054 0.00045 0.00032 0.00026 0.00022 -0.00110 -0.00117 -0.00116 0.00019 0.00027 0.00038 0.00030 0.00034 0.00077 0.00071 -0.00012 -0.00018 -0.00011 -0.00015 -0.00021 -0.00014 -0.00014 -0.00019 -0.00013 -0.00033 -0.00029 -0.00020 -0.00028 -0.00025 -0.00015 -0.00034 -0.00031 -0.00021 0.00044 0.00046 0.00051 0.00041 0.00043 0.00047 0.00042 0.00044 0.00048 0.00016 0.00016 0.00016 0.00023 0.00022 0.00022 0.00022 0.00022 0.00021 0.00112 0.00121 0.00123 0.00132 0.00115 0.00124 -0.00021 -0.00016 -0.00017 -0.00034 -0.00029 -0.00029 -0.00025 -0.00020 -0.00021 -0.00014 -0.00011 -0.00011 -0.00006 -0.00003 -0.00003 -0.00010 -0.00007 -0.00007 -0.00016 -0.00021 -0.00009 -0.00014 0.00015 0.00010 0.00009 0.00004 0.00004 -0.00001 0.00009 0.00004 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00007 0.00005 -0.00003 0.00000 -0.00003 -0.00001 2.76963 2.78137 2.82790 2.64630 2.80283 2.65048 2.37009 2.89807 2.89694 2.09080 2.09230 2.10205 2.10217 2.89684 2.89274 2.09030 2.09115 2.09999 2.09867 2.08569 2.08273 2.88574 2.91770 2.94256 2.08891 2.09032 2.09529 2.08500 2.08767 2.08794 2.08738 2.08767 2.08802 2.67970 2.68132 2.67358 2.06556 2.66256 2.06876 2.66947 2.07175 2.67836 2.07126 2.06954 1.98270 2.06194 2.06570 1.97275 1.90703 1.90181 1.91874 1.88131 1.87977 1.87262 1.91755 1.93015 1.93318 1.92235 1.88837 1.96417 1.91311 1.89396 1.90376 1.90509 1.88198 1.86959 1.91080 1.92714 1.93892 1.92070 1.89683 1.89785 1.84710 1.90088 1.94275 1.94570 1.92628 1.93386 1.89618 1.87187 1.94242 1.92614 1.89137 1.84868 1.92291 1.90147 1.93952 1.94064 1.90963 2.15423 1.92727 2.20122 1.92427 1.94757 1.91796 1.88896 1.89320 1.89063 1.93175 1.91216 1.94301 1.88661 1.90005 1.88890 2.17219 2.01195 2.09904 2.07924 2.11203 2.09147 2.09137 2.07078 2.12102 2.11287 2.07644 2.09387 2.10313 2.08409 2.09595 2.08067 2.10136 2.10115 3.13149 -1.04887 1.03451 2.83037 -1.34872 0.73897 -2.22030 1.97414 -0.09681 -0.03084 3.07964 -3.11812 1.06591 -1.02909 -0.11528 3.03090 1.00820 -1.08469 3.11013 -3.13251 1.05779 -1.03058 -1.08292 3.10739 1.01902 1.17725 -3.07780 -0.91865 -0.95870 1.06943 -3.05460 -3.00309 -0.97497 1.18418 -1.27317 2.92390 0.82235 2.88821 0.80209 -1.29946 0.83702 -1.24910 2.93254 -1.21721 0.87109 3.00283 0.90992 2.99821 -1.15323 2.96218 -1.23271 0.89903 2.57775 -0.59599 -1.56642 1.54303 0.47448 -2.69925 1.04442 -1.05528 3.13035 -1.06748 3.11601 1.01845 3.11511 1.01542 -1.08214 -1.08667 3.11773 1.02908 1.04715 -1.03163 -3.12028 -3.11505 1.08935 -0.99930 3.13753 -0.03602 -0.00887 3.10077 -3.14030 -0.00535 0.00567 3.14062 0.00434 -3.14031 -3.10568 0.03286 0.00217 3.13839 -3.13258 0.00364 0.00337 -3.13933 -3.13514 0.00535 -0.00665 3.13605 3.14035 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.007965 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.978988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 10 10 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 6 8 9 12 11 15 12 6 9 21 22 23 24 8 11 25 26 27 28 29 30 12 13 14 31 32 33 34 35 36 37 38 39 16 17 18 40 19 41 20 42 20 43 44 1.4656 1.4719 1.4964 1.4004 1.4832 1.4026 1.2542 1.5336 1.533 1.1064 1.1072 1.1123 1.1124 1.5329 1.5308 1.1061 1.1066 1.1113 1.1106 1.1037 1.1021 1.5271 1.544 1.5571 1.1054 1.1061 1.1088 1.1033 1.1048 1.1049 1.1046 1.1047 1.1049 1.418 1.4189 1.4148 1.0931 1.409 1.0947 1.4126 1.0963 1.4173 1.0961 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 9 11 6 6 6 9 9 21 1 1 1 5 5 23 8 8 8 11 11 25 1 1 1 7 7 27 2 2 2 5 5 29 12 12 12 13 13 14 3 3 3 7 7 32 2 2 4 10 10 10 34 34 35 10 10 10 37 37 38 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 12 15 9 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 5 29 30 29 30 30 13 14 31 14 31 31 7 32 33 32 33 33 4 10 10 34 35 36 35 36 36 37 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 19 44 44 113.6066 118.144 118.3571 113.0339 109.2655 108.9658 109.9347 107.7884 107.7015 107.2895 109.8671 110.5911 110.7621 110.1428 108.1993 112.5361 109.6114 108.5195 109.078 109.154 107.829 107.12 109.48 110.4162 111.0952 110.0439 108.6828 108.7457 105.8284 108.916 111.3063 111.4784 110.3676 110.8017 108.6392 107.2514 111.2897 110.3605 108.3723 105.9191 110.178 108.9454 111.1223 111.1938 109.4145 123.4298 110.4219 126.1213 110.2508 111.5896 109.8906 108.2316 108.4713 108.3238 110.6789 109.5597 111.3279 108.0965 108.8633 108.2246 124.456 115.2767 120.2668 119.1313 121.0093 119.8343 119.8265 118.6464 121.526 121.0587 118.9711 119.9699 120.5005 119.4101 120.0887 119.2139 120.3985 120.3876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 12 12 12 9 9 15 15 15 11 11 9 9 9 21 21 21 22 22 22 6 6 6 21 21 21 22 22 22 11 11 11 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 13 13 14 14 31 31 12 12 12 14 14 14 31 31 31 12 12 12 13 13 13 31 31 31 3 3 17 17 3 3 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 8 8 8 9 9 9 12 12 11 11 11 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 23 24 7 27 28 5 29 30 4 10 7 32 33 16 17 1 23 24 1 23 24 1 23 24 2 29 30 2 29 30 2 29 30 1 27 28 1 27 28 1 27 28 3 32 33 3 32 33 3 32 33 2 4 2 4 2 4 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 179.3936 -60.1267 59.2472 162.15 -77.2908 42.3272 -127.1508 113.1766 -5.4804 -1.7779 176.4347 -178.6768 61.055 -58.9822 -6.649 173.6174 57.7725 -62.1378 178.2038 -179.4709 60.6188 -59.0396 -62.0386 178.0511 58.3927 67.4704 -176.3284 -52.6237 -54.9132 61.2881 -175.0073 -172.0451 -55.8439 67.8608 -72.9726 167.5007 47.0885 165.4587 45.932 -74.4803 47.9336 -71.5931 167.9946 -69.7502 49.9005 172.0401 52.1215 171.7722 -66.0881 169.7078 -70.6414 51.4982 147.6302 -34.2165 -89.8196 88.3338 27.1199 -154.7267 59.8529 -60.4537 179.3654 -61.1426 178.5507 58.3699 178.4973 58.1907 -61.9902 -62.2538 178.6391 58.9682 60.0007 -59.1064 -178.7774 -178.4735 62.4195 -57.2515 179.7761 -2.0521 -0.5028 177.6691 -179.9341 -0.3125 0.3202 179.9418 0.2465 -179.9256 -177.9473 1.8807 0.1259 179.8177 -179.4846 0.2073 0.1918 -179.8704 -179.6344 0.3034 -0.3795 179.6826 179.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 256.16879999999986 AuxInfo=1/0/N:13,14,20,18,19,7,5,16,17,8,6,11,9,10,15,12,4,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,15.3,16.3,17.1/rA:44OOOO1CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;;s3s7;s2s4s10;s10;s10;s3;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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4.225144 1.530787 2.547929 4.831750 5.252255 0.000000 3.932160 1.400421 4.679700 1.254171 3.580227 3.764721 5.131783 4.771864 2.485431 1.527067 4.342549 0.000000 6.248408 3.685076 5.631118 2.934956 6.048622 6.106632 6.907870 6.773326 4.955826 1.543994 5.737027 2.527947 0.000000 4.972637 3.194416 4.521547 3.279703 4.961682 4.542480 5.795000 5.241134 4.491270 1.557131 4.975954 2.505302 2.560161 0.000000 4.936524 5.722082 1.402576 4.103754 6.607485 5.642231 3.731521 4.305991 6.183110 4.876295 2.478535 4.684204 4.971539 4.220772 0.000000 5.391580 5.537015 2.495717 3.539539 6.794356 6.112373 4.411004 5.094359 6.056605 4.496675 2.916020 4.301416 4.224044 4.258461 1.418040 0.000000 5.975411 6.675797 2.383277 5.281570 7.594954 6.510923 4.772842 5.176035 7.291851 5.532002 3.746737 5.658732 5.577333 4.575200 1.418899 2.460157 0.000000 6.719014 6.366660 3.759684 4.400805 7.925581 7.314670 5.814718 6.449240 7.086691 4.856454 4.328218 5.025122 4.178712 4.648879 2.442510 1.414807 2.821988 0.000000 7.189120 7.368406 3.686976 5.882376 8.612737 7.644482 6.089855 6.510528 8.156636 5.820152 4.921404 6.216486 5.534327 4.937207 2.446865 2.834423 1.408967 2.441055 0.000000 7.522242 7.240563 4.233428 5.517706 8.771924 8.011728 6.538479 7.068232 8.076398 5.519157 5.165646 5.947797 4.885366 4.981311 2.834072 2.461586 2.453801 1.412626 1.417334 0.000000 3.379497 2.667020 6.591006 4.655253 1.106412 2.166964 5.770970 4.605234 2.175064 4.827250 6.060865 3.971661 6.265920 5.063455 7.314503 7.520658 8.188204 8.561682 9.145062 9.325854 0.000000 2.665519 3.407529 6.379672 4.705699 1.107197 2.163675 4.986653 4.043935 2.147820 5.713221 5.514957 4.481045 6.990498 6.030510 7.295357 7.479927 8.351946 8.680188 9.432347 9.590891 1.787452 0.000000 2.119789 2.749323 4.324840 3.768296 2.190583 1.112350 3.977479 2.725395 2.844308 3.969004 4.167578 3.280606 5.380526 3.545997 5.094079 5.602937 5.823482 6.696556 6.877109 7.275653 2.522780 3.096604 0.000000 2.128937 4.041282 5.316915 5.166007 2.182731 1.112415 4.183817 2.729733 3.515563 5.699095 4.945184 4.833400 7.112673 5.341248 6.369248 6.997718 7.116154 8.214943 8.311085 8.815475 2.503102 2.494663 1.802144 0.000000 3.371316 6.430793 2.565589 5.474301 5.783827 4.597839 1.106147 2.170648 6.015299 7.026146 2.161893 6.112064 7.721578 6.494666 3.908086 4.792253 4.728233 6.137036 6.086135 6.696451 6.705058 5.940563 4.778549 4.866047 0.000000 2.544331 5.620580 3.369569 4.712392 4.803660 3.998347 1.106582 2.156853 4.886914 6.665844 2.163198 5.455829 7.388305 6.517081 4.592925 5.043892 5.740871 6.452958 7.005151 7.319472 5.851745 4.759883 4.479280 4.439193 1.788193 0.000000 2.119487 5.559180 3.887573 5.558455 4.187431 2.860769 2.193406 1.111261 4.987504 6.719894 3.504957 5.768545 7.828473 6.162470 5.242993 6.129296 5.986076 7.480325 7.361041 8.027493 4.939549 4.269639 3.305469 2.693499 2.442764 2.589843 0.000000 2.130777 4.630863 2.603754 4.454807 4.054768 2.608451 2.179502 1.110565 4.538633 5.259133 2.707434 4.562793 6.317322 4.509151 3.789589 4.737209 4.451157 5.994512 5.770050 6.443110 4.720238 4.573311 2.410630 2.886356 2.610160 3.075948 1.805245 0.000000 3.888473 2.087669 6.655740 3.456605 2.190409 3.516722 5.904142 5.315482 1.103701 4.357186 5.787675 3.118703 5.376573 5.271558 7.153432 6.892748 8.289917 7.848030 9.087485 8.899226 2.540394 2.472828 3.864804 4.353888 6.995489 5.727942 5.957386 5.628223 0.000000 2.532321 2.126800 4.988191 2.320392 2.191385 2.778636 4.189462 3.846755 1.102143 4.025064 4.006201 2.523937 4.961703 4.679916 5.578914 5.387757 6.805059 6.499587 7.703908 7.581485 3.100449 2.554054 3.137313 3.801410 5.293632 4.037490 4.640871 4.241103 1.810970 0.000000 5.622412 2.421306 6.178190 3.287080 4.726891 4.997052 6.977278 6.382992 3.907746 1.105384 6.201078 2.134247 2.189385 2.175215 5.941268 5.602035 6.541570 5.923673 6.810830 6.530186 4.614445 5.752101 4.249618 5.879264 7.874470 7.434700 7.290933 5.922921 4.263831 4.387297 0.000000 2.706435 3.979053 2.134283 2.442707 4.387635 3.730182 2.187974 2.742666 3.875429 4.339536 1.106142 3.302425 4.865647 4.303359 2.786835 2.850871 4.131491 4.219958 5.164386 5.211284 5.313868 4.863957 3.642493 4.628592 3.088859 2.587999 3.815937 2.886296 4.801247 3.044733 5.258204 0.000000 3.967743 5.773598 2.120622 4.008478 5.997826 5.228202 2.190875 3.509816 5.560386 5.935792 1.108780 5.014750 6.186850 5.792088 2.754264 2.892854 4.039537 4.225371 5.074134 5.159086 6.984133 6.298917 5.234186 5.958400 2.558157 2.466100 4.360082 3.774144 6.419303 4.618023 6.930021 1.807843 0.000000 6.090925 4.125853 4.909470 2.737734 6.308875 6.190767 6.367420 6.448414 5.221839 2.186452 5.060273 2.777974 1.103338 2.816599 4.107613 3.212627 4.761416 3.104841 4.680820 3.929910 6.690134 7.200038 5.497888 7.214033 7.109678 6.871976 7.539007 6.008369 5.755138 5.001421 3.102990 4.289257 5.387413 0.000000 6.670243 3.835869 6.381291 3.110901 6.256549 6.554913 7.438569 7.360525 4.989035 2.204464 6.274991 2.803730 1.104753 3.531240 5.772194 4.866196 6.504352 4.813892 6.454532 5.670411 6.473899 7.114974 5.960610 7.601008 8.321742 7.779362 8.418100 7.036581 5.195219 4.995460 2.541571 5.321376 6.630607 1.789003 0.000000 7.122915 4.515766 6.269662 4.002398 6.875382 6.872611 7.751258 7.557304 5.885304 2.183005 6.574312 3.485109 1.104892 2.789264 5.481231 4.810803 5.835254 4.510388 5.583629 4.936564 6.976733 7.869530 6.041281 7.815306 8.498682 8.316399 8.588099 6.982867 6.298741 5.981690 2.540245 5.781771 7.042248 1.791819 1.791302 0.000000 4.756494 3.701378 3.553361 3.131583 5.267958 4.629948 5.121206 4.783738 4.792611 2.204434 4.168725 2.774858 2.817792 1.104588 3.133663 3.262442 3.494194 3.723567 3.926306 4.041156 5.567849 6.268332 3.684746 5.443161 5.729986 5.918112 5.756750 4.019910 5.674616 4.736520 3.099302 3.639529 4.930795 2.624090 3.841509 3.145314 0.000000 6.032795 4.118686 5.303245 4.264205 5.934209 5.523648 6.781654 6.221278 5.494329 2.190194 5.927854 3.467217 2.793479 1.104747 4.821604 4.853212 4.898274 4.963541 5.006580 5.046892 5.910408 7.023672 4.479326 6.239491 7.406004 7.555813 7.101485 5.402387 6.203118 5.747595 2.519990 5.322167 6.705712 3.160064 3.805653 2.566730 1.788482 0.000000 4.456169 2.974579 4.624130 3.644987 4.303157 3.784387 5.569935 4.748116 4.154537 2.212936 5.034094 2.757845 3.526786 1.104940 4.634856 4.916274 4.988737 5.504650 5.566610 5.815227 4.295061 5.390837 2.717909 4.456536 6.267836 6.297211 5.551760 3.987532 4.995050 4.493398 2.513133 4.406376 5.983350 3.834033 4.387726 3.801919 1.797279 1.790217 0.000000 4.960879 5.055833 2.783629 2.854819 6.281537 5.779116 4.132068 4.893864 5.408593 4.351567 2.610970 3.845460 4.109888 4.443468 2.191495 1.093055 3.455994 2.176041 3.927001 3.446572 7.081313 6.881246 5.421151 6.737348 4.692523 4.557315 5.960739 4.748924 6.166175 4.635505 5.431532 2.297513 2.469335 3.147708 4.549536 4.896334 3.591276 5.189921 5.055444 0.000000 6.004381 7.087103 2.561146 5.943021 7.725863 6.489477 4.746791 5.008790 7.637549 6.127513 4.037705 6.228001 6.376579 4.992714 2.168194 3.441467 1.094741 3.916481 2.190136 3.454749 8.284445 8.457072 5.810798 6.936768 4.522967 5.793451 5.659864 4.201899 8.687724 7.203572 7.071161 4.568197 4.449411 5.655558 7.346030 6.609557 3.978064 5.297131 5.197881 4.348537 0.000000 7.281227 6.570709 4.656379 4.503725 8.306020 7.875205 6.505816 7.180667 7.298293 5.009898 4.980130 5.181448 4.051700 5.111542 3.432149 2.169381 3.918296 1.096327 3.437351 2.178242 8.939180 9.038013 7.300781 8.844217 6.917197 7.016483 8.245226 6.813813 7.937194 6.697933 6.027327 4.725654 4.764453 2.973578 4.470809 4.391479 4.332326 5.398993 6.053526 2.489841 5.012731 0.000000 8.042261 8.229327 4.551347 6.887728 9.448221 8.416452 6.939311 7.279050 9.074651 6.592873 5.879580 7.122845 6.317035 5.575821 3.437371 3.930472 2.168697 3.437158 1.096065 2.183540 9.917444 10.294902 7.596062 9.004571 6.835689 7.903078 8.052161 6.460422 10.021279 8.680655 7.516803 6.174224 6.061716 5.542781 7.276979 6.214701 4.643273 5.473403 6.157064 5.023030 2.519717 4.347744 0.000000 8.564405 8.022722 5.328281 6.325822 9.702651 9.001061 7.628300 8.149445 8.943515 6.113649 6.238553 6.700214 5.278783 5.643951 3.929220 3.452979 3.446286 2.181861 2.185990 1.095155 10.210111 10.549495 8.227779 9.818344 7.782326 8.391666 9.112269 7.504971 9.713532 8.484055 7.058546 6.241288 6.185345 4.383008 6.002372 5.148774 4.814053 5.538281 6.551667 4.348531 4.363565 2.514461 2.520819 0.000000 0.4146104 0.2406791 0.1746728 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12807 LenP2D= 40060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.71D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.366445681560 -923.438251111207 -0.071805429647 -923.663999287496 -0.225748176289 -922.694922767137 0.969076520359 -923.656670913992 -0.961748146855 -923.767655606963 -0.110984692971 -923.768583352416 -0.000927745454 -923.768851241131 -0.000267888715 -923.768899483921 -0.000048242790 -923.768903962335 -0.000004478414 -923.768739722797 0.000164239539 -923.768740009311 -0.000000286514 -923.768739977841 0.000000031470 -923.768740129140 -0.000000151299 -923.768740143757 -0.000000014616 -923.768740144694 -0.000000000937 -923.768740144765 -0.000000000071 -923.768740144776 -0.000000000011 -923.768740145 18 9.202133999995e+02 -5.423958823574e+03 1.946124514163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12890020e-01 1.00051775e+00 1.38963089e-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 43 44 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013568519 0.002653798 0.005832544 -0.009976058 0.015848004 -0.001846415 -0.008917124 -0.009949682 0.001382086 0.045051291 -0.042013131 0.013366412 -0.008174448 0.000667973 -0.007422216 -0.002127877 -0.000388780 -0.001793136 -0.000642813 -0.005943859 0.008972944 -0.004203999 -0.014180643 0.003407711 -0.011799625 -0.001373562 0.006061749 -0.006725475 0.001973136 -0.000378759 -0.000485413 -0.000184084 -0.004368216 -0.036207234 0.050633017 -0.009528098 0.006335883 0.004070605 0.006873476 0.007343466 0.001167724 -0.007372732 0.006313042 -0.009271436 -0.006815335 -0.007179030 0.002882743 0.007555031 0.000152860 0.002173980 0.000584494 0.001849101 0.009236656 0.000712345 0.008728828 -0.003419862 -0.007388580 0.007588113 0.006138584 -0.003740361 -0.000103999 0.001931555 0.003917504 0.006013556 0.000347905 -0.001436160 -0.008933999 0.004392978 -0.008002592 0.001213519 0.004355703 -0.005399679 0.001815558 0.002640884 0.000190728 -0.001523276 -0.000946505 -0.003134990 0.007942712 -0.003179513 0.000008276 0.004016285 -0.001755030 -0.002148751 -0.000489540 -0.006337113 -0.000524802 -0.001916212 -0.001982447 -0.000803214 0.007934800 -0.009226359 0.002067775 0.006074013 -0.009220494 0.010078395 -0.002108295 0.002841827 0.005015968 0.002886000 -0.003352862 -0.000426035 -0.003698406 -0.000199307 0.004135572 0.000952477 0.005207258 -0.001952612 0.002264517 -0.002536825 0.001597594 0.000913209 0.005629761 -0.000011905 -0.003376256 -0.001755901 -0.004145595 -0.000204532 0.000348518 0.001095176 -0.001296612 -0.005049944 -0.000405446 0.000297831 0.004856491 0.001248129 0.003194806 -0.001735985 -0.002725891 0.004776877 0.004004224 -0.002332390 0.050633017 0.009294574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.794419210868 -923.794444151570 -0.000024940703 -923.794443964071 0.000000187500 -923.794444248247 -0.000000284177 -923.794444277751 -0.000000029504 -923.794444284650 -0.000000006899 -923.794444284935 -0.000000000285 -923.794444284930 0.000000000005 -923.794444284996 -0.000000000066 -923.794444285 9 9.191839195326e+02 -5.423203518138e+03 1.946697567662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799615 -18.778065 -18.757802 -18.756068 -10.021569 -9.953860 -9.947032 -9.943615 -9.938072 -9.937662 -9.916862 -9.905958 -9.899912 -9.899481 -9.896693 -9.894459 -9.893900 -9.893011 -9.887291 -9.881003 -0.998698 -0.952685 -0.927910 -0.923110 -0.764022 -0.734655 -0.721756 -0.702540 -0.668277 -0.659161 -0.633821 -0.614521 -0.603395 -0.568457 -0.547309 -0.533233 -0.525701 -0.510317 -0.487914 -0.472702 -0.448288 -0.442204 -0.439096 -0.426478 -0.418301 -0.413592 -0.405880 -0.400348 -0.393884 -0.384632 -0.378261 -0.373151 -0.366125 -0.357916 -0.353911 -0.339480 -0.337721 -0.333546 -0.331003 -0.322192 -0.317095 -0.312784 -0.310742 -0.301154 -0.298345 -0.297233 -0.292569 -0.286590 -0.272710 -0.262661 -0.259833 -0.249227 -0.224156 -0.217070 -0.202699 -0.182525 -0.042261 -0.029625 -0.017420 0.043353 0.061485 0.066070 0.085225 0.090956 0.096986 0.099455 0.110680 0.112832 0.115041 0.119180 0.125324 0.127646 0.134271 0.136687 0.139367 0.147291 0.150967 0.152562 0.160539 0.163826 0.167410 0.171690 0.173426 0.176442 0.179622 0.182241 0.185906 0.188589 0.192895 0.200079 0.202669 0.208087 0.209902 0.219966 0.226234 0.228590 0.233810 0.241211 0.249098 0.254203 0.259771 0.272534 0.275548 0.281318 0.284935 0.288987 0.295222 0.311369 0.315951 0.320102 0.326109 0.333298 0.337779 0.341759 0.344383 0.354785 0.356920 0.369915 0.374871 0.379208 0.380775 0.388040 0.392901 0.395078 0.399363 0.407793 0.411297 0.414895 0.425333 0.428617 0.433731 0.439867 0.447005 0.455636 0.471375 0.477725 0.486593 0.495514 0.498832 0.508379 0.515177 0.520538 0.535538 0.542486 0.551003 0.579707 0.610030 0.620507 0.635236 0.638956 0.664026 0.680556 0.693914 0.721769 0.728600 0.760258 0.793337 0.806502 0.824618 0.843048 0.850503 0.882261 0.887678 0.896530 0.906232 0.915954 0.929426 0.939136 0.944010 0.954501 0.973061 0.974011 0.989354 0.998403 1.012562 1.016315 1.029615 1.046118 1.064590 1.074521 1.091282 1.105029 1.116951 1.118103 1.127083 1.130564 1.145942 1.159159 1.163029 1.178953 1.186838 1.200192 1.215322 1.223118 1.257538 1.280183 1.300457 1.320061 1.335257 1.349963 1.373568 1.397702 1.422510 1.516032 1.705120 1.756512 1.767103 1.838146 22.293619 22.401966 22.473534 22.510049 22.539799 22.558361 22.563663 22.583398 22.595732 22.640891 22.641925 22.644147 22.663371 22.669665 22.682825 22.781160 41.512446 41.535328 41.567682 41.586284 29.115807 29.116141 29.118109 29.116813 15.957080 15.957094 15.958691 15.959371 15.958410 15.959309 15.958098 15.956668 15.956383 15.955984 15.956197 15.954752 15.954795 15.956273 15.956927 15.956822 2.487778 2.521936 2.496673 2.785665 1.530000 1.468131 1.466044 1.568726 1.603337 1.717614 1.666967 1.362136 1.637362 1.560742 1.479991 1.567857 1.519121 1.498486 1.639552 1.273037 1.275748 1.130635 1.262821 1.238901 1.464694 1.141754 1.478229 1.677125 1.228744 1.268740 1.560115 1.276819 1.201193 1.338270 1.350107 1.260496 1.228739 1.224028 1.304156 1.375013 1.330388 1.304688 1.394413 1.441633 1.370159 1.377692 1.325829 1.920918 1.906746 1.643082 2.030989 2.254734 2.205203 1.308400 2.139458 1.720421 2.260852 1.381454 1.576363 1.612381 2.056410 2.063202 1.440524 1.232944 1.407668 1.252390 1.546247 1.160649 1.191382 1.432024 1.181116 1.277771 1.407470 1.171215 1.219586 1.248812 1.337219 1.242684 1.404017 1.405912 1.323225 1.323208 1.234709 1.238977 1.390800 1.247766 1.606887 1.145866 1.396325 1.519294 1.392764 1.203933 1.593272 1.616556 1.231280 1.415484 1.281474 1.949996 1.160182 1.287876 1.402955 1.420286 1.364035 1.416350 1.324502 1.454620 1.480328 1.516751 1.579522 1.578373 1.675661 1.763680 1.783079 1.703545 1.793981 1.634096 1.389106 1.578541 1.783369 1.945968 1.923424 1.548510 1.973059 1.724055 2.009749 1.976645 2.306633 2.155325 1.897674 2.053853 2.190518 2.181316 2.031951 2.274109 2.067708 2.124250 2.073005 2.181774 1.959515 1.833910 2.637736 2.065525 1.803582 1.832660 2.082679 1.775671 1.994702 2.372324 2.929006 2.056761 2.009432 1.991979 2.276852 2.890678 2.570569 2.697259 2.595135 2.642921 2.727699 2.876006 2.806193 2.967868 2.867856 2.887704 2.747232 2.853482 2.942329 2.885913 2.891558 2.940441 2.889345 2.917343 2.940333 2.946997 2.918395 2.918459 2.773098 2.958635 2.937137 2.855000 2.767429 2.685103 2.645587 2.738097 2.789960 2.654559 2.728327 2.792465 2.715048 2.837911 2.610017 2.641091 2.841535 2.846199 2.701941 2.736796 2.728066 2.909184 2.770748 2.760889 2.776023 2.974760 3.116663 2.950983 5.047118 5.193234 5.296854 5.400989 57.407702 57.405345 57.404929 57.409961 57.406723 57.395983 57.406183 57.405008 57.398948 57.394611 57.386409 57.388056 57.376156 57.380348 57.395028 57.381456 105.848825 105.848061 105.840691 105.840799 9.191839195326D+02 PT13468.900S Fri Dec 1 15:57:18 2017 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 43 44 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.263861 -0.234334 -0.270985 -0.240021 -0.400368 -0.273462 -0.398078 -0.299777 -0.324746 -0.170666 -0.308491 0.266124 -0.705893 -0.709910 0.364241 -0.382257 -0.402447 -0.228336 -0.198597 -0.278993 0.214837 0.236985 0.211912 0.199674 0.210138 0.206425 0.213127 0.207301 0.222878 0.234817 0.243147 0.235391 0.216581 0.231677 0.227937 0.227695 0.243880 0.226090 0.227294 0.298618 0.254019 0.216703 0.226251 0.227478 0.00000 -9.95386 -9.94703 -9.94362 -9.93807 -9.93766 -9.91686 -9.90596 -9.89991 -9.89948 -9.89669 -9.89446 -9.89390 -9.89301 -9.88729 -9.88100 -0.99870 -0.95269 -0.92791 -0.92311 -0.76402 -0.73466 -0.72176 -0.70254 -0.66828 -0.65916 -0.63382 -0.61452 -0.60339 -0.56846 -0.54731 -0.53323 -0.52570 -0.51032 -0.48791 -0.47270 -0.44829 -0.44220 -0.43910 -0.42648 -0.41830 -0.41359 -0.40588 -0.40035 -0.39388 -0.38463 -0.37826 -0.37315 -0.36613 -0.35792 -0.35391 -0.33948 -0.33772 -0.33355 -0.33100 -0.32219 -0.31710 -0.31278 -0.31074 -0.30115 -0.29835 -0.29723 -0.29257 -0.28659 -0.27271 -0.26266 -0.25983 -0.24923 -0.22416 -0.21707 -0.20270 -0.18253 -0.04226 -0.02962 -0.01742 0.04335 0.06148 0.06607 0.08523 0.09096 0.09699 0.09945 0.11068 0.11283 0.11504 0.11918 0.12532 0.12765 0.13427 0.13669 0.13937 0.14729 0.15097 0.15256 0.16054 0.16383 0.16741 0.17169 0.17343 0.17644 0.17962 0.18224 0.18591 0.18859 0.19290 0.20008 0.20267 0.20809 0.20990 0.21997 0.22623 0.22859 0.23381 0.24121 0.24910 0.25420 0.25977 0.27253 0.27555 0.28132 0.28494 0.28899 0.29522 0.31137 0.31595 0.32010 0.32611 0.33330 0.33778 0.34176 0.34438 0.35479 0.35692 0.36991 0.37487 0.37921 0.38077 0.38804 0.39290 0.39508 0.39936 0.40779 0.41130 0.41490 0.42533 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5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S 1.13238 0.85941 0.94094 0.92229 1.16410 1.13189 1.11713 0.33423 0.30296 0.38903 1.13241 0.85927 0.95039 0.90206 1.02397 1.17355 1.21466 0.19217 0.39261 0.43746 1.13232 0.85936 0.94201 0.91038 1.09456 1.19818 1.13809 0.28674 0.39055 0.33811 1.13251 0.85917 0.97193 0.86278 1.23786 1.09329 1.05119 0.41536 0.32967 0.31286 1.17427 0.81420 0.72815 0.61669 0.89095 0.90038 0.88280 0.15002 0.12337 0.12137 1.17442 0.81420 0.74537 0.60567 0.87830 0.84784 0.85459 0.11830 0.09686 0.10738 1.17426 0.81416 0.72633 0.63204 0.88679 0.89058 0.89941 0.09850 0.15167 0.15590 1.17443 0.81418 0.74658 0.60694 0.84228 0.85784 0.87919 0.10235 0.09733 0.12078 1.17442 0.81415 0.74685 0.63257 0.87361 0.82787 0.87993 0.09959 0.12601 0.11463 1.17431 0.81413 0.72696 0.58090 0.89830 0.87205 0.85664 0.09232 0.10661 0.04987 1.17441 0.81411 0.74440 0.64780 0.85223 0.95582 0.77646 0.11056 0.15763 0.07848 1.17472 0.81386 0.81130 0.25631 0.79107 0.82436 0.79775 0.03593 0.10657 0.11200 1.17424 0.81433 0.72371 0.70541 0.88199 0.91761 0.90836 0.16704 0.21166 0.19118 1.17426 0.81430 0.72544 0.70438 0.92239 0.91742 0.86056 0.21336 0.20585 0.14839 1.17447 0.81404 0.77761 0.29515 0.79052 0.80230 0.93567 0.02159 0.09006 -0.05152 1.17433 0.81416 0.74922 0.52537 0.89145 0.84281 0.90147 0.11972 0.13441 0.18427 1.17435 0.81413 0.74924 0.54691 0.86632 0.86164 0.89821 0.10960 0.19225 0.17804 1.17442 0.81411 0.75440 0.53486 0.85860 0.83853 0.90319 0.06726 0.18635 0.10108 1.17443 0.81417 0.75656 0.51398 0.86668 0.82995 0.90351 0.12482 0.10138 0.11291 1.17439 0.81420 0.75141 0.53064 0.88010 0.84999 0.88218 0.17786 0.18624 0.02083 0.50999 0.27875 0.50869 0.27912 0.51373 0.28485 0.51540 0.29161 0.50928 0.28184 0.50827 0.27854 0.51620 0.28695 0.51216 0.28016 0.51578 0.26777 0.50507 0.23058 0.51297 0.25536 0.50892 0.22073 0.51519 0.27386 0.50846 0.23761 0.51085 0.27151 0.51055 0.27761 0.50787 0.24087 0.51021 0.26877 0.51107 0.27209 0.51384 0.21427 0.51257 0.24151 0.51617 0.25854 0.51638 0.25991 0.51612 0.25874 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 43 44 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.294364 -0.278543 -0.290308 -0.266615 -0.402203 -0.242935 -0.429637 -0.241900 -0.289645 -0.172081 -0.311896 0.276139 -0.695532 -0.686352 0.350104 -0.337213 -0.390686 -0.232807 -0.198393 -0.267828 0.211264 0.212192 0.201422 0.192983 0.208883 0.213184 0.196845 0.207683 0.216454 0.264351 0.231671 0.270348 0.210945 0.253936 0.217644 0.211831 0.251259 0.221017 0.216832 0.271894 0.245916 0.225286 0.223710 0.225145 0.00000 -8.47431164e-01 1.67007280e-01 -4.38633549e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1540 0.4245 -1.1149 2.4623 -112.6514 -114.9876 -117.4382 5.3610 0.3578 0.3149 2.3743 0.0382 -2.4125 5.3610 0.3578 0.3149 -24.4371 6.5052 18.4878 4.6192 23.8683 -3.0869 9.7399 -2.5655 8.6304 -5.4010 -4813.2205 -2677.4503 -775.7129 63.2554 100.9851 -19.6110 -91.3549 173.0828 -78.0904 -1352.1472 -895.6037 -571.9567 22.0600 82.8342 -24.8005 0 -923.7944443 3.615E-9 8.285E-6 1.76527,0.0283707,-1.7936407,3.9857716,0.265988,0.2341305 C01 [X(C16H24O4)] -0.8474312 0.1670073 -0.4386335 @ 0.000004236 -0.000015991 0.000020221 0.000047591 0.000006044 -0.000007652 0.000004758 -0.000001252 -0.000006786 -0.000000863 -0.000002366 0.000010429 0.000000498 0.000016678 0.000002687 0.000006192 0.000005664 0.000004130 0.000011084 -0.000002334 -0.000007814 -0.000006213 0.000021029 -0.000021977 -0.000013468 -0.000015590 0.000013947 0.000013496 -0.000000922 0.000014691 -0.000007965 -0.000008743 -0.000003376 -0.000037829 -0.000003438 -0.000018036 -0.000004908 -0.000004922 -0.000002864 -0.000006361 0.000001330 -0.000005446 0.000004047 0.000005546 0.000000543 0.000005444 -0.000002811 -0.000005295 -0.000007994 -0.000000831 -0.000000907 -0.000004081 -0.000005577 0.000000020 -0.000002049 0.000001229 0.000002186 -0.000001996 -0.000004610 -0.000006212 0.000000746 0.000000947 0.000006774 -0.000000765 -0.000003904 0.000000478 0.000000000 0.000000811 -0.000002983 0.000001123 0.000003355 0.000000408 -0.000002430 0.000003016 -0.000001328 -0.000006578 -0.000001813 -0.000001341 -0.000004761 0.000004868 0.000004676 -0.000008247 -0.000000733 -0.000004179 0.000008019 0.000001964 0.000006532 0.000003644 -0.000000017 -0.000001486 -0.000002417 0.000006227 0.000003852 -0.000003570 0.000002975 0.000000367 -0.000000266 -0.000001188 -0.000006038 0.000003439 0.000000148 0.000005575 0.000004302 -0.000003792 0.000003178 0.000002980 -0.000002066 0.000005259 0.000001806 0.000000101 0.000002446 -0.000000419 0.000001674 0.000005388 0.000002408 0.000005271 0.000006871 0.000001903 0.000001328 -0.000003110 -0.000000680 0.000003335 -0.000004474 0.000000481 -0.000005230 -0.000003104 -0.000003443 -0.000000518 -0.000003171 -0.000000894 -0.000004894 -0.000003079 256.16879999999986 AuxInfo=1/0/N:13,14,20,18,19,7,5,16,17,8,6,11,9,10,15,12,4,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,15.3,16.3,17.1/rA:44OOOO1CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;;s3s7;s2s4s10;s10;s10;s3;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000221721 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:13,14,20,18,19,7,5,16,17,8,6,11,9,10,15,12,4,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,15.3,16.3,17.1/rA:44OOOO1CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;;s3s7;s2s4s10;s10;s10;s3;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15328.inp" -scrdir="/scratch/" chk=000221721-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 000221721 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000202 0.000060 0.084648 0.026109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.693667e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.5275942464 248 576 248 76 76 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 44 44 44 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 0 0 256.16879999999986 AuxInfo=1/0/N:13,14,20,18,19,7,5,16,17,8,6,11,9,10,15,12,4,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,15.3,16.3,17.1/rA:44OOOO1CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;;s3s7;s2s4s10;s10;s10;s3;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612624 0.000000 3.837955 5.444251 0.000000 3.756452 2.338662 4.098313 0.000000 2.415785 2.462488 5.807873 3.995195 0.000000 1.465639 3.049609 4.696650 4.060033 1.533589 0.000000 2.417583 5.404154 2.405947 4.489422 4.805168 3.741101 0.000000 1.471878 4.727295 3.002883 4.497525 3.770554 2.458105 1.532936 0.000000 2.905652 1.496410 5.624900 2.810709 1.533020 2.557703 4.936352 4.285927 0.000000 5.114929 2.405309 5.188676 2.482516 4.699895 4.740790 6.161962 5.734913 3.810929 0.000000 3.054566 4.988385 1.483175 3.524469 5.121805 4.225144 1.530787 2.547929 4.831750 5.252255 0.000000 3.932161 1.400421 4.679700 1.254170 3.580226 3.764721 5.131784 4.771864 2.485431 1.527067 4.342550 0.000000 6.248408 3.685076 5.631117 2.934955 6.048621 6.106632 6.907870 6.773326 4.955826 1.543994 5.737027 2.527947 0.000000 4.972637 3.194417 4.521547 3.279703 4.961682 4.542480 5.795001 5.241135 4.491271 1.557131 4.975954 2.505303 2.560161 0.000000 4.936524 5.722082 1.402576 4.103755 6.607485 5.642231 3.731521 4.305991 6.183110 4.876295 2.478535 4.684204 4.971539 4.220772 0.000000 5.391581 5.537015 2.495717 3.539540 6.794356 6.112374 4.411005 5.094360 6.056605 4.496675 2.916020 4.301417 4.224043 4.258462 1.418041 0.000000 5.975411 6.675798 2.383277 5.281571 7.594954 6.510924 4.772843 5.176035 7.291851 5.532002 3.746737 5.658733 5.577333 4.575200 1.418899 2.460157 0.000000 6.719014 6.366660 3.759683 4.400805 7.925581 7.314669 5.814718 6.449240 7.086690 4.856455 4.328218 5.025122 4.178712 4.648879 2.442510 1.414806 2.821989 0.000000 7.189121 7.368406 3.686976 5.882377 8.612737 7.644483 6.089855 6.510529 8.156636 5.820152 4.921404 6.216487 5.534326 4.937207 2.446865 2.834423 1.408967 2.441054 0.000000 7.522242 7.240563 4.233427 5.517706 8.771924 8.011727 6.538479 7.068232 8.076398 5.519158 5.165646 5.947797 4.885365 4.981311 2.834072 2.461585 2.453801 1.412626 1.417334 0.000000 3.379498 2.667020 6.591006 4.655253 1.106412 2.166964 5.770970 4.605234 2.175064 4.827250 6.060865 3.971661 6.265920 5.063456 7.314503 7.520658 8.188205 8.561683 9.145063 9.325854 0.000000 2.665520 3.407530 6.379673 4.705699 1.107198 2.163675 4.986654 4.043936 2.147820 5.713221 5.514958 4.481045 6.990499 6.030511 7.295358 7.479928 8.351947 8.680188 9.432347 9.590891 1.787452 0.000000 2.119789 2.749323 4.324840 3.768296 2.190583 1.112350 3.977479 2.725395 2.844308 3.969004 4.167578 3.280606 5.380526 3.545997 5.094079 5.602938 5.823483 6.696555 6.877109 7.275652 2.522780 3.096604 0.000000 2.128937 4.041282 5.316915 5.166006 2.182731 1.112415 4.183817 2.729733 3.515563 5.699094 4.945183 4.833400 7.112672 5.341248 6.369248 6.997718 7.116153 8.214942 8.311085 8.815475 2.503102 2.494664 1.802143 0.000000 3.371315 6.430793 2.565590 5.474301 5.783827 4.597839 1.106147 2.170648 6.015299 7.026145 2.161893 6.112065 7.721578 6.494666 3.908085 4.792253 4.728233 6.137035 6.086136 6.696451 6.705057 5.940563 4.778549 4.866046 0.000000 2.544331 5.620580 3.369569 4.712392 4.803660 3.998347 1.106583 2.156853 4.886914 6.665844 2.163198 5.455829 7.388305 6.517081 4.592925 5.043892 5.740871 6.452957 7.005152 7.319472 5.851745 4.759883 4.479281 4.439193 1.788193 0.000000 2.119486 5.559181 3.887573 5.558455 4.187431 2.860770 2.193406 1.111260 4.987503 6.719893 3.504957 5.768545 7.828473 6.162470 5.242992 6.129296 5.986076 7.480324 7.361041 8.027492 4.939549 4.269639 3.305469 2.693499 2.442764 2.589843 0.000000 2.130776 4.630863 2.603754 4.454807 4.054768 2.608450 2.179502 1.110565 4.538633 5.259133 2.707434 4.562794 6.317322 4.509151 3.789590 4.737210 4.451158 5.994512 5.770050 6.443110 4.720237 4.573311 2.410630 2.886355 2.610160 3.075948 1.805244 0.000000 3.888473 2.087669 6.655740 3.456604 2.190408 3.516722 5.904142 5.315481 1.103701 4.357186 5.787675 3.118702 5.376573 5.271559 7.153432 6.892748 8.289917 7.848030 9.087485 8.899226 2.540394 2.472828 3.864803 4.353888 6.995489 5.727941 5.957385 5.628222 0.000000 2.532321 2.126800 4.988191 2.320392 2.191384 2.778635 4.189462 3.846754 1.102142 4.025063 4.006201 2.523937 4.961703 4.679916 5.578914 5.387757 6.805059 6.499586 7.703908 7.581484 3.100449 2.554054 3.137312 3.801409 5.293631 4.037489 4.640871 4.241102 1.810970 0.000000 5.622413 2.421306 6.178190 3.287080 4.726890 4.997052 6.977278 6.382992 3.907747 1.105385 6.201079 2.134247 2.189386 2.175215 5.941269 5.602035 6.541570 5.923673 6.810830 6.530186 4.614445 5.752101 4.249618 5.879264 7.874470 7.434700 7.290933 5.922921 4.263831 4.387297 0.000000 2.706435 3.979053 2.134284 2.442708 4.387635 3.730182 2.187974 2.742666 3.875428 4.339536 1.106142 3.302426 4.865648 4.303360 2.786836 2.850872 4.131492 4.219958 5.164386 5.211284 5.313869 4.863958 3.642493 4.628592 3.088858 2.587999 3.815936 2.886296 4.801246 3.044733 5.258205 0.000000 3.967743 5.773598 2.120622 4.008478 5.997826 5.228202 2.190875 3.509816 5.560385 5.935791 1.108780 5.014750 6.186849 5.792088 2.754264 2.892854 4.039538 4.225371 5.074134 5.159086 6.984133 6.298918 5.234186 5.958399 2.558157 2.466100 4.360082 3.774145 6.419302 4.618023 6.930021 1.807842 0.000000 6.090925 4.125853 4.909470 2.737735 6.308875 6.190767 6.367421 6.448414 5.221839 2.186452 5.060273 2.777975 1.103338 2.816599 4.107613 3.212626 4.761416 3.104841 4.680819 3.929910 6.690135 7.200038 5.497888 7.214033 7.109678 6.871976 7.539006 6.008369 5.755138 5.001422 3.102990 4.289258 5.387413 0.000000 6.670243 3.835869 6.381291 3.110901 6.256548 6.554913 7.438569 7.360525 4.989035 2.204465 6.274991 2.803730 1.104752 3.531240 5.772194 4.866196 6.504352 4.813892 6.454531 5.670411 6.473899 7.114974 5.960610 7.601008 8.321742 7.779362 8.418099 7.036580 5.195219 4.995460 2.541571 5.321376 6.630607 1.789003 0.000000 7.122915 4.515766 6.269662 4.002398 6.875381 6.872611 7.751258 7.557305 5.885304 2.183006 6.574313 3.485109 1.104892 2.789264 5.481231 4.810803 5.835255 4.510388 5.583629 4.936564 6.976733 7.869531 6.041281 7.815305 8.498682 8.316399 8.588099 6.982867 6.298741 5.981690 2.540245 5.781771 7.042248 1.791819 1.791302 0.000000 4.756494 3.701378 3.553361 3.131583 5.267958 4.629948 5.121206 4.783737 4.792610 2.204434 4.168724 2.774858 2.817792 1.104588 3.133663 3.262442 3.494194 3.723567 3.926306 4.041156 5.567849 6.268332 3.684745 5.443161 5.729986 5.918112 5.756749 4.019910 5.674616 4.736520 3.099302 3.639530 4.930795 2.624090 3.841508 3.145315 0.000000 6.032794 4.118685 5.303245 4.264205 5.934208 5.523647 6.781654 6.221278 5.494329 2.190195 5.927854 3.467217 2.793479 1.104746 4.821604 4.853212 4.898275 4.963541 5.006580 5.046892 5.910408 7.023671 4.479326 6.239490 7.406004 7.555813 7.101485 5.402387 6.203117 5.747594 2.519990 5.322168 6.705712 3.160064 3.805652 2.566730 1.788482 0.000000 4.456169 2.974580 4.624130 3.644986 4.303157 3.784386 5.569935 4.748116 4.154537 2.212935 5.034093 2.757845 3.526785 1.104940 4.634856 4.916274 4.988737 5.504650 5.566610 5.815226 4.295061 5.390837 2.717909 4.456536 6.267836 6.297211 5.551760 3.987532 4.995049 4.493397 2.513133 4.406376 5.983350 3.834033 4.387725 3.801919 1.797279 1.790217 0.000000 4.960878 5.055833 2.783628 2.854820 6.281536 5.779115 4.132068 4.893863 5.408592 4.351567 2.610970 3.845460 4.109888 4.443469 2.191495 1.093055 3.455994 2.176041 3.927001 3.446572 7.081313 6.881246 5.421150 6.737347 4.692522 4.557314 5.960738 4.748923 6.166175 4.635504 5.431532 2.297513 2.469334 3.147708 4.549536 4.896335 3.591276 5.189921 5.055443 0.000000 6.004380 7.087103 2.561145 5.943021 7.725862 6.489477 4.746791 5.008790 7.637549 6.127513 4.037705 6.228002 6.376579 4.992715 2.168195 3.441468 1.094741 3.916482 2.190138 3.454749 8.284445 8.457072 5.810798 6.936767 4.522966 5.793451 5.659863 4.201899 8.687723 7.203572 7.071162 4.568198 4.449411 5.655558 7.346030 6.609558 3.978064 5.297131 5.197881 4.348537 0.000000 7.281226 6.570708 4.656378 4.503726 8.306019 7.875205 6.505816 7.180667 7.298292 5.009898 4.980130 5.181448 4.051699 5.111542 3.432149 2.169380 3.918296 1.096327 3.437350 2.178242 8.939180 9.038013 7.300780 8.844216 6.917196 7.016483 8.245225 6.813812 7.937194 6.697933 6.027327 4.725655 4.764453 2.973578 4.470809 4.391479 4.332326 5.398993 6.053525 2.489841 5.012731 0.000000 8.042261 8.229327 4.551346 6.887728 9.448221 8.416452 6.939311 7.279050 9.074650 6.592873 5.879579 7.122845 6.317035 5.575821 3.437371 3.930472 2.168696 3.437159 1.096065 2.183540 9.917444 10.294902 7.596062 9.004570 6.835689 7.903077 8.052161 6.460422 10.021279 8.680654 7.516803 6.174225 6.061716 5.542781 7.276979 6.214701 4.643273 5.473403 6.157064 5.023030 2.519718 4.347743 0.000000 8.564406 8.022722 5.328281 6.325823 9.702651 9.001061 7.628301 8.149445 8.943515 6.113650 6.238553 6.700215 5.278783 5.643951 3.929221 3.452979 3.446286 2.181862 2.185990 1.095155 10.210112 10.549496 8.227779 9.818344 7.782326 8.391666 9.112269 7.504972 9.713532 8.484055 7.058546 6.241289 6.185346 4.383008 6.002372 5.148774 4.814053 5.538281 6.551667 4.348532 4.363566 2.514462 2.520818 0.000000 C16H24O4 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 0 0 256.16879999999986 AuxInfo=1/0/N:13,14,20,18,19,7,5,16,17,8,6,11,9,10,15,12,4,1,3,2/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,15.3,16.3,17.1/rA:44OOOO1CCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;;s1s7;s2s5;;s3s7;s2s4s10;s10;s10;s3;s15;s15;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146104 0.2406791 0.1746728 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= 14196 NPrTT= 71368 LenC2= 12807 LenP2D= 40060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.71D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.397131396614 -923.407989776624 -0.010858380010 -923.627807895837 -0.219818119213 -922.880353333114 0.747454562723 -923.725952584596 -0.845599251482 -923.790517868397 -0.064565283801 -923.794284024349 -0.003766155952 -923.794399768491 -0.000115744142 -923.794430763245 -0.000030994754 -923.794435579281 -0.000004816036 -923.794401563556 0.000034015725 -923.794402115707 -0.000000552152 -923.794402021207 0.000000094500 -923.794402232335 -0.000000211127 -923.794402259419 -0.000000027084 -923.794402261258 -0.000000001839 -923.794402261323 -0.000000000065 -923.794402261324 0.000000000000 -923.794402261 18 9.191842018816e+02 -5.423204107926e+03 1.946697909536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410952. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.74D+02 8.26D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.03D+01 2.43D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.09D-01 5.30D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.95D-05 5.31D-04. 66 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 7.42D-09 7.96D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 8.18D-13 9.85D-08. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.91D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 600 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.652 -25.463 174.676 -10.228 -8.970 154.964 341.691 -48.157 285.146 -18.460 -22.725 299.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4326.700S Fri Dec 1 16:25:00 2017 -18.79959 -18.77806 -18.75780 -18.75606 -10.02155 -9.95387 -9.94701 -9.94360 -9.93808 -9.93767 -9.91686 -9.90594 -9.89991 -9.89948 -9.89670 -9.89446 -9.89391 -9.89301 -9.88728 -9.88100 -0.99869 -0.95269 -0.92791 -0.92310 -0.76403 -0.73465 -0.72175 -0.70254 -0.66828 -0.65916 -0.63382 -0.61452 -0.60340 -0.56845 -0.54731 -0.53324 -0.52569 -0.51032 -0.48791 -0.47271 -0.44828 -0.44219 -0.43910 -0.42648 -0.41830 -0.41359 -0.40588 -0.40034 -0.39388 -0.38463 -0.37825 -0.37315 -0.36612 -0.35792 -0.35391 -0.33948 -0.33772 -0.33355 -0.33101 -0.32219 -0.31710 -0.31278 -0.31074 -0.30116 -0.29834 -0.29723 -0.29256 -0.28658 -0.27271 -0.26266 -0.25983 -0.24921 -0.22416 -0.21706 -0.20270 -0.18252 -0.04225 -0.02963 -0.01742 0.04339 0.06149 0.06608 0.08524 0.09096 0.09700 0.09946 0.11068 0.11283 0.11504 0.11919 0.12533 0.12764 0.13430 0.13671 0.13939 0.14730 0.15099 0.15256 0.16054 0.16383 0.16742 0.17169 0.17344 0.17644 0.17962 0.18224 0.18591 0.18859 0.19292 0.20007 0.20268 0.20810 0.20991 0.21996 0.22627 0.22859 0.23384 0.24124 0.24911 0.25424 0.25977 0.27254 0.27553 0.28133 0.28499 0.28899 0.29525 0.31137 0.31595 0.32010 0.32612 0.33330 0.33778 0.34177 0.34440 0.35481 0.35694 0.36994 0.37488 0.37921 0.38080 0.38807 0.39291 0.39511 0.39938 0.40782 0.41132 0.41490 0.42532 0.42861 0.43373 0.43986 0.44701 0.45560 0.47139 0.47774 0.48659 0.49552 0.49886 0.50841 0.51518 0.52053 0.53564 0.54253 0.55103 0.57968 0.61003 0.62050 0.63522 0.63893 0.66404 0.68058 0.69392 0.72177 0.72861 0.76027 0.79339 0.80653 0.82463 0.84307 0.85050 0.88228 0.88768 0.89654 0.90624 0.91598 0.92944 0.93913 0.94401 0.95453 0.97306 0.97401 0.98935 0.99839 1.01256 1.01631 1.02960 1.04612 1.06460 1.07452 1.09129 1.10503 1.11695 1.11810 1.12709 1.13057 1.14595 1.15917 1.16306 1.17896 1.18684 1.20019 1.21533 1.22312 1.25754 1.28019 1.30045 1.32008 1.33526 1.34996 1.37356 1.39772 1.42251 1.51605 1.70516 1.75652 1.76713 1.83814 22.29361 22.40198 22.47355 22.51005 22.53979 22.55837 22.56366 22.58340 22.59573 22.64089 22.64193 22.64415 22.66337 22.66966 22.68282 22.78115 41.51247 41.53533 41.56769 41.58629 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 43 44 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.294416 -0.278676 -0.290266 -0.266691 -0.402072 -0.242818 -0.429623 -0.241995 -0.289434 -0.172033 -0.311831 0.276333 -0.695518 -0.686404 0.350059 -0.337441 -0.390650 -0.232762 -0.198408 -0.267773 0.211216 0.212133 0.201386 0.192966 0.208887 0.213173 0.196870 0.207692 0.216406 0.264276 0.231630 0.270297 0.210938 0.253908 0.217642 0.211829 0.251272 0.221023 0.216824 0.272038 0.245912 0.225269 0.223723 0.225107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.294416 -0.278676 -0.290266 -0.266691 0.021277 0.151534 -0.007563 0.162566 0.191248 0.059597 0.169404 0.276333 -0.012138 0.002716 0.350059 -0.065402 -0.144739 -0.007493 0.025316 -0.042666 0.00000 7.95448051e-01 1.49974385e-01 5.31621005e-01 2.17651872e+02 -2.54629676e+01 1.74675513e+02 -1.02280393e+01 -8.97020199e+00 1.54963693e+02 -12.1457 -8.2687 -1.0408 -0.0010 -0.0008 0.0003 13.9258 22.9779 26.8872 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6440 22.7827 26.0245 34.4635 47.0251 50.5710 62.7349 80.6009 96.8565 121.6452 140.1521 182.3001 186.3751 194.7878 202.9996 227.2867 236.2218 246.4978 264.0158 278.8126 303.1578 322.9471 376.2792 392.2996 407.7008 409.9199 453.4069 478.9068 502.6334 524.4540 586.7778 609.9764 625.8494 689.3244 707.4503 739.2916 758.4038 765.8444 791.9192 819.6802 824.5884 846.5400 880.5545 885.2598 891.2823 915.2747 926.3134 937.4981 941.9801 958.6494 962.1147 979.2176 983.3718 993.6382 1021.4630 1043.1204 1051.5706 1078.0499 1081.1825 1095.1369 1100.3394 1100.5209 1111.1496 1116.2473 1129.1061 1165.2868 1176.4720 1179.1318 1186.6881 1199.1505 1204.4681 1219.9265 1220.4156 1276.2693 1281.7308 1294.6638 1313.1999 1329.2291 1338.3225 1354.5487 1361.2161 1363.0191 1375.4348 1377.9435 1389.3593 1396.1778 1399.6030 1434.9049 1437.7540 1443.1242 1464.7320 1467.8622 1469.8335 1473.5717 1475.5495 1478.8151 1488.8766 1492.8020 1494.3578 1589.2045 1610.6159 1632.4748 2926.5361 2941.7221 2972.8727 2974.1964 2982.4678 2989.2427 2994.4901 3002.4913 3011.3328 3026.4122 3029.3872 3050.5081 3061.2193 3069.7052 3081.1506 3085.3696 3089.0435 3101.2530 3108.3336 3124.3867 3133.1817 3154.0697 3166.0707 3177.4683 3.9771 4.5182 3.0015 4.0200 5.8560 5.1116 5.7967 3.9350 4.0804 5.3555 3.1869 2.6038 1.9910 2.0423 1.4065 2.4232 3.4807 1.6934 2.2667 2.3445 2.6642 3.8830 2.4711 2.5125 3.4977 3.1162 2.8316 2.6638 2.8545 2.6830 4.8106 6.3924 3.4926 2.0987 5.7884 2.3509 1.6406 2.4431 3.3322 1.5103 2.0657 2.7117 2.6324 1.5317 2.2928 2.1667 1.2264 2.6561 2.7244 1.3758 1.4246 1.3172 5.1111 2.1443 2.0505 2.4436 2.0160 2.3104 1.5749 1.9831 2.1874 2.2481 2.5481 2.5632 2.4898 1.0798 1.1819 1.8398 1.0950 1.1552 1.1597 1.4488 2.1496 1.1388 1.1639 1.3431 1.3358 1.3593 1.3504 1.4079 1.4539 1.5186 1.9199 1.2188 3.1086 1.2410 1.3937 1.0942 1.0907 2.3643 1.0440 1.1079 1.0911 1.2266 1.4216 1.0641 1.0708 1.0728 1.1987 6.4463 6.1458 8.7717 1.0551 1.0564 1.0590 1.1024 1.0343 1.0354 1.0940 1.0638 1.0730 1.0844 1.0604 1.1044 1.1011 1.1016 1.1007 1.0998 1.1014 1.0995 1.1063 1.0848 1.0895 1.0937 1.0979 1.0959 0.0004 0.0014 0.0012 0.0028 0.0076 0.0077 0.0134 0.0151 0.0226 0.0467 0.0369 0.0510 0.0407 0.0457 0.0341 0.0738 0.1144 0.0606 0.0931 0.1074 0.1443 0.2386 0.2061 0.2278 0.3425 0.3085 0.3430 0.3600 0.4249 0.4348 0.9759 1.4013 0.8060 0.5876 1.7069 0.7570 0.5560 0.8443 1.2313 0.5979 0.8276 1.1450 1.2026 0.7072 1.0731 1.0694 0.6200 1.3754 1.4243 0.7450 0.7769 0.7442 2.9120 1.2474 1.2606 1.5666 1.3134 1.5821 1.0847 1.4013 1.5604 1.6042 1.8536 1.8817 1.8702 0.8639 0.9638 1.5071 0.9085 0.9788 0.9912 1.2704 1.8864 1.0929 1.1266 1.3264 1.3572 1.4151 1.4251 1.5220 1.5872 1.6623 2.1400 1.3634 3.5355 1.4253 1.6085 1.3274 1.3284 2.9010 1.3197 1.4064 1.3889 1.5693 1.8236 1.3711 1.3986 1.4085 1.5771 9.5923 9.3931 13.7730 5.3242 5.3860 5.5146 5.7454 5.4208 5.4512 5.7798 5.6504 5.7327 5.8518 5.7337 6.0553 6.0795 6.1161 6.1567 6.1684 6.1921 6.2305 6.2978 6.2390 6.3014 6.4103 6.4840 6.5193 0.2322 0.6038 0.1461 0.3514 2.4091 0.8186 1.7315 0.9957 1.0132 5.3952 5.4327 3.3737 4.1800 4.0848 1.9925 5.3775 1.5389 6.4076 5.0415 0.3103 4.3830 12.5489 2.4646 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