Gaussian 09 GINC-KIMIK2033 CBGUSER 000243625 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,18,19,15,16,13,14,11,12,8,9,17,10,7,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:40OOOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s5;s1;s2s8;s6;s7;s7;s10;s10;s11;s12;s3s4;s13;s14;s15s16;s18s19;s17;s6;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9898.inp" -scrdir="/scratch/" chk=000243625.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 000243625 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 5 8 5 9 6 17 17 6 7 10 23 11 12 9 24 25 26 27 13 14 15 28 16 29 18 30 19 31 20 32 20 33 22 21 34 21 35 36 37 38 39 40 1.4468 1.4482 1.4341 1.4492 1.4594 1.3847 1.2068 1.563 1.5111 1.5049 1.1223 1.401 1.4013 1.5321 1.1027 1.1024 1.1041 1.1018 1.4027 1.4022 1.3974 1.0918 1.3975 1.0914 1.3974 1.0896 1.3972 1.0917 1.3989 1.0881 1.3989 1.0886 1.4872 1.3989 1.0886 1.3987 1.0886 1.0886 1.0883 1.1027 1.1021 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 1 1 1 2 2 6 3 3 3 5 5 10 5 5 11 1 1 1 9 9 24 2 2 2 8 8 26 6 6 13 7 7 15 7 7 16 10 10 18 10 10 19 11 11 20 12 12 20 3 3 4 13 13 21 14 14 21 15 15 16 18 18 19 17 17 17 38 38 39 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 9 17 2 6 7 6 7 7 5 10 23 10 23 23 11 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 14 14 15 28 28 16 29 29 18 30 30 19 31 31 20 32 32 20 33 33 4 22 22 21 34 34 21 35 35 16 36 36 19 37 37 38 39 40 39 40 40 110.1985 109.9224 117.9613 106.5865 105.3271 109.3965 112.7913 108.9422 113.4798 106.7385 106.5696 109.0984 114.0834 108.2007 111.9287 120.0202 119.6137 120.3659 105.522 105.4775 105.8869 114.1563 114.0751 110.8322 105.1526 106.9673 104.4805 113.7327 114.6846 110.9002 119.4395 120.5354 120.0246 119.6972 119.5194 120.7826 119.6482 119.856 120.4948 119.7894 120.1974 120.0131 119.9092 119.2029 120.8878 120.0693 119.879 120.0511 120.1072 119.8004 120.0923 121.8903 108.2962 129.813 120.1892 119.8313 119.9784 120.0973 119.8685 120.0341 120.1109 119.9657 119.9232 119.9897 119.9919 120.018 110.3782 112.4544 110.8634 107.4132 107.3762 108.155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 9 5 5 5 17 17 17 6 6 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 5 5 23 23 5 5 12 12 5 5 11 11 1 1 1 24 24 24 25 25 25 6 6 14 14 6 6 13 13 7 7 28 28 7 7 29 29 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 3 3 3 4 4 4 13 13 34 34 14 14 35 35 1 1 1 1 1 1 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 2 6 7 9 24 25 1 6 7 8 26 27 5 10 23 4 22 3 10 23 3 10 23 3 10 23 11 12 11 12 11 12 13 14 13 14 13 14 15 28 15 28 16 29 16 29 2 26 27 2 26 27 2 26 27 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 16 36 16 36 15 36 15 36 38 39 40 38 39 40 19 37 19 37 18 37 18 37 9.968 -110.0807 127.611 -0.3043 -121.4761 120.9767 -16.2993 98.8081 -134.2419 15.8975 -105.3387 137.0151 111.1839 -126.5356 -5.5149 2.5781 -177.656 -163.6149 78.9582 -46.3215 80.5222 -36.9048 -162.1844 -43.9785 -161.4054 73.3149 -141.287 38.8899 -25.1318 155.045 101.4242 -78.3989 145.4127 -34.8493 -97.0632 82.6748 26.2184 -154.0436 -179.438 0.8924 0.3838 -179.2858 179.4375 -0.9293 -0.385 179.2481 -9.3051 107.3954 -123.4835 106.0425 -137.2571 -8.136 -125.1071 -8.4066 120.7144 179.6906 -0.4047 -0.0487 179.856 -179.9098 -0.0329 -0.1733 179.7035 -0.1185 -179.8488 179.5468 -0.1835 0.1212 -179.8389 -179.5096 0.5303 0.1996 179.8039 -179.7053 -0.101 0.2451 -179.688 -179.6296 0.4373 -0.1436 -179.9765 179.5863 -0.2466 0.1421 179.9751 -179.8978 -0.0649 111.6844 -8.2461 -129.4659 -68.5743 171.4952 50.2754 -0.1284 179.6598 -179.7321 0.0561 -0.0948 -179.883 179.8382 0.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 72906 LenC2= 12839 LenP2D= 41300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.83D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00213 0.00244 0.00390 0.00435 0.00633 0.00835 0.01490 0.01631 0.01994 0.02046 0.02085 0.02094 0.02098 0.02102 0.02104 0.02106 0.02110 0.02110 0.02111 0.02114 0.02115 0.02115 0.02118 0.02130 0.02133 0.04382 0.04588 0.05000 0.05421 0.05488 0.05899 0.06064 0.06298 0.07108 0.07686 0.08186 0.09444 0.10087 0.10981 0.11257 0.11425 0.12112 0.14948 0.15506 0.15841 0.15992 0.15997 0.15999 0.16000 0.16001 0.16001 0.16010 0.16015 0.16017 0.16120 0.16698 0.17489 0.19726 0.21292 0.21987 0.21996 0.22009 0.22050 0.22259 0.23445 0.23637 0.23989 0.24540 0.25137 0.25432 0.27631 0.29499 0.30682 0.31416 0.31852 0.32528 0.32835 0.33340 0.33376 0.33413 0.33465 0.33505 0.33575 0.33815 0.34012 0.34647 0.34671 0.34688 0.34866 0.34952 0.34976 0.34976 0.34990 0.35008 0.35038 0.35073 0.36481 0.38874 0.40388 0.41675 0.41707 0.41775 0.41888 0.44758 0.45527 0.45560 0.45704 0.45823 0.45901 0.46074 0.46687 0.48888 0.92099 RFO step: Lambda=-1.37575266D-08. 1 2 0.00079740 0.00000031 0.00000018 0.00000006 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 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 2.80203 2.79835 2.78895 2.80486 2.81449 2.65835 2.36115 2.95314 2.88658 2.86429 2.09005 2.67365 2.67692 2.90596 2.09187 2.07991 2.08878 2.08217 2.67576 2.67942 2.67025 2.06664 2.66867 2.06976 2.67053 2.07082 2.66869 2.06705 2.67328 2.07128 2.67297 2.07052 2.85618 2.67240 2.07074 2.67503 2.07116 2.07111 2.07122 2.08736 2.08413 2.07755 1.84796 1.87880 2.04011 1.86083 1.81792 1.94564 1.95533 1.91083 1.96904 1.85835 1.91215 1.89070 1.99632 1.87079 1.93148 2.11373 2.08019 2.08902 1.78618 1.92247 1.86578 1.95294 1.99576 1.93250 1.79632 1.91473 1.87008 1.95133 1.99096 1.93281 2.08940 2.10974 2.08394 2.09529 2.07544 2.11239 2.09748 2.08732 2.09820 2.10211 2.08569 2.09538 2.09719 2.07816 2.10784 2.09882 2.09060 2.09376 2.09667 2.09079 2.09572 2.15523 1.91708 2.21082 2.09486 2.09219 2.09610 2.09922 2.09092 2.09305 2.08906 2.09745 2.09667 2.08904 2.09687 2.09725 1.91008 1.92689 1.91560 1.87573 1.91137 1.92371 -0.35574 -2.42610 1.72881 0.61955 -1.45978 2.72270 -0.06718 1.91095 -2.17418 0.44267 -1.63671 2.54723 2.16740 -1.94831 0.16027 0.01679 -3.11382 -2.97651 1.19217 -0.95595 1.30213 -0.81237 -2.96049 -0.86378 -2.97828 1.15679 -2.41338 0.75218 -0.35875 2.80681 1.83144 -1.28619 2.47422 -0.68308 -1.72442 1.40147 0.39055 -2.76674 -3.12332 0.02969 -0.00581 -3.13599 3.12441 -0.03761 0.00644 3.12761 -0.64824 1.40550 -2.66776 1.40954 -2.81991 -0.60998 -2.65873 -0.60499 1.60494 3.11922 -0.01839 -0.00691 3.13867 -3.12179 0.02059 0.00415 -3.13666 0.00362 -3.13595 3.13355 -0.00602 -0.00485 3.13677 -3.12589 0.01573 0.00429 3.13794 -3.14131 -0.00766 0.00121 -3.13839 -3.14118 0.00241 -0.00200 -3.14099 3.13757 -0.00143 0.00261 -3.14158 -3.13901 -0.00001 1.15974 -0.90143 -3.02544 -1.97044 2.25158 0.12757 0.00112 3.13571 -3.13251 0.00208 -0.00386 -3.13845 3.13573 0.00114 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00022 -0.00041 0.00004 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00002 -0.00001 2.80187 2.79836 2.78895 2.80489 2.81438 2.65833 2.36117 2.95320 2.88657 2.86429 2.09004 2.67366 2.67691 2.90599 2.09187 2.07989 2.08877 2.08218 2.67577 2.67939 2.67024 2.06664 2.66867 2.06976 2.67052 2.07082 2.66871 2.06705 2.67328 2.07128 2.67297 2.07052 2.85618 2.67241 2.07074 2.67501 2.07116 2.07111 2.07122 2.08739 2.08414 2.07751 1.84789 1.87880 2.04014 1.86089 1.81801 1.94566 1.95515 1.91085 1.96904 1.85830 1.91230 1.89070 1.99613 1.87086 1.93150 2.11368 2.08022 2.08903 1.78619 1.92247 1.86576 1.95293 1.99577 1.93251 1.79638 1.91464 1.87015 1.95137 1.99087 1.93282 2.08939 2.10974 2.08395 2.09529 2.07544 2.11240 2.09747 2.08728 2.09825 2.10210 2.08568 2.09540 2.09718 2.07816 2.10784 2.09882 2.09060 2.09376 2.09667 2.09080 2.09572 2.15521 1.91708 2.21083 2.09486 2.09221 2.09609 2.09922 2.09090 2.09307 2.08907 2.09744 2.09667 2.08904 2.09685 2.09727 1.90999 1.92696 1.91557 1.87562 1.91139 1.92384 -0.35634 -2.42656 1.72828 0.61976 -1.45956 2.72293 -0.06643 1.91175 -2.17350 0.44206 -1.63736 2.54657 2.16741 -1.94846 0.16023 0.01687 -3.11361 -2.97684 1.19180 -0.95627 1.30176 -0.81278 -2.96085 -0.86402 -2.97857 1.15655 -2.41430 0.75134 -0.35956 2.80607 1.83039 -1.28716 2.47488 -0.68257 -1.72384 1.40190 0.39110 -2.76635 -3.12321 0.02985 -0.00577 -3.13590 3.12425 -0.03769 0.00636 3.12760 -0.64801 1.40568 -2.66761 1.40977 -2.81973 -0.60983 -2.65849 -0.60480 1.60510 3.11916 -0.01852 -0.00681 3.13869 -3.12166 0.02070 0.00412 -3.13670 0.00363 -3.13594 3.13351 -0.00606 -0.00479 3.13679 -3.12590 0.01568 0.00419 3.13786 -3.14133 -0.00766 0.00118 -3.13837 -3.14120 0.00244 -0.00203 -3.14099 3.13754 -0.00142 0.00260 3.14156 -3.13898 -0.00002 1.15923 -0.90180 -3.02599 -1.97080 2.25136 0.12716 0.00115 3.13574 -3.13250 0.00208 -0.00383 -3.13841 3.13571 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.003856 0.000797 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.589538e-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 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 5 8 5 9 6 17 17 6 7 10 23 11 12 9 24 25 26 27 13 14 15 28 16 29 18 30 19 31 20 32 20 33 22 21 34 21 35 36 37 38 39 40 1.4828 1.4808 1.4758 1.4843 1.4894 1.4067 1.2495 1.5627 1.5275 1.5157 1.106 1.4148 1.4166 1.5378 1.107 1.1006 1.1053 1.1018 1.416 1.4179 1.413 1.0936 1.4122 1.0953 1.4132 1.0958 1.4122 1.0938 1.4146 1.0961 1.4145 1.0957 1.5114 1.4142 1.0958 1.4156 1.096 1.096 1.096 1.1046 1.1029 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 1 1 1 2 2 6 3 3 3 5 5 10 5 5 11 1 1 1 9 9 24 2 2 2 8 8 26 6 6 13 7 7 15 7 7 16 10 10 18 10 10 19 11 11 20 12 12 20 3 3 4 13 13 21 14 14 21 15 15 16 18 18 19 17 17 17 38 38 39 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 9 17 2 6 7 6 7 7 5 10 23 10 23 23 11 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 14 14 15 28 28 16 29 29 18 30 30 19 31 31 20 32 32 20 33 33 4 22 22 21 34 34 21 35 35 16 36 36 19 37 37 38 39 40 39 40 40 105.8805 107.6475 116.8894 106.6175 104.1594 111.4771 112.0323 109.4825 112.8176 106.4755 109.558 108.3292 114.3808 107.1886 110.6658 121.1077 119.186 119.6922 102.3408 110.1494 106.9013 111.8953 114.3488 110.7243 102.9215 109.7059 107.1476 111.8028 114.0739 110.7418 119.7137 120.8794 119.4009 120.0513 118.9142 121.0312 120.1767 119.5947 120.2181 120.4418 119.5012 120.0566 120.1599 119.0696 120.7705 120.2538 119.7824 119.9637 120.1304 119.7935 120.0761 123.4854 109.8408 126.6704 120.0268 119.8737 120.0979 120.2762 119.8006 119.923 119.6946 120.1749 120.1304 119.6931 120.1419 120.1637 109.4393 110.4028 109.7558 107.4712 109.5134 110.2207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 9 5 5 5 17 17 17 6 6 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 5 5 23 23 5 5 12 12 5 5 11 11 1 1 1 24 24 24 25 25 25 6 6 14 14 6 6 13 13 7 7 28 28 7 7 29 29 10 10 30 30 10 10 31 31 11 11 32 32 12 12 33 33 3 3 3 4 4 4 13 13 34 34 14 14 35 1 1 1 1 1 1 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 5 5 5 8 8 8 5 5 5 9 9 9 6 6 6 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 2 6 7 9 24 25 1 6 7 8 26 27 5 10 23 4 22 3 10 23 3 10 23 3 10 23 11 12 11 12 11 12 13 14 13 14 13 14 15 28 15 28 16 29 16 29 2 26 27 2 26 27 2 26 27 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 16 36 16 36 15 36 15 36 38 39 40 38 39 40 19 37 19 37 18 37 18 -20.3825 -139.0052 99.0533 35.4973 -83.6394 155.9995 -3.8494 109.4895 -124.5715 25.3633 -93.7764 145.9453 124.1827 -111.6301 9.1827 0.9621 -178.4089 -170.5417 68.3062 -54.7718 74.6065 -46.5456 -169.6236 -49.4907 -170.6428 66.2792 -138.2764 43.0968 -20.5547 160.8184 104.9335 -73.6933 141.7622 -39.1374 -98.8021 80.2983 22.3768 -158.5228 -178.9531 1.701 -0.3332 -179.6791 179.0155 -2.1547 0.3689 179.1987 -37.1413 80.5291 -152.8511 80.7607 -161.569 -34.9492 -152.3339 -34.6636 91.9562 178.718 -1.0538 -0.3958 179.8324 -178.8652 1.1794 0.238 -179.7174 0.2073 -179.6768 179.5391 -0.345 -0.278 179.7235 -179.1005 0.901 0.2458 179.7904 -179.9836 -0.439 0.0692 -179.8163 -179.9762 0.1383 -0.1145 -179.9657 179.7694 -0.0818 0.1496 180.0009 -179.8519 -0.0006 66.4483 -51.6481 -173.3447 -112.8977 129.0059 7.3093 0.064 179.6629 -179.4796 0.1193 -0.221 -179.8198 179.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,18,19,15,16,13,14,11,12,8,9,17,10,7,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:40OOOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s5;s1;s2s8;s6;s7;s7;s10;s10;s11;s12;s3s4;s13;s14;s15s16;s18s19;s17;s6;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309607 0.000000 3.638417 3.088396 0.000000 4.423200 4.890196 2.266997 0.000000 1.446756 1.434096 2.426213 3.711335 0.000000 2.394041 2.497220 1.459369 2.719856 1.562979 0.000000 2.414223 2.397256 2.787522 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7.005265 6.307047 4.055621 5.392232 6.495929 7.824651 5.014378 2.516538 8.916622 9.918371 4.348079 0.000000 6.155358 6.129868 5.880768 6.060806 5.457467 6.213353 3.930275 6.740895 7.149627 7.695660 3.445175 3.442887 8.612805 8.359229 2.181969 2.181348 5.823254 9.976950 9.757593 1.095984 10.494456 5.970035 6.147214 6.174819 7.681248 8.081722 7.409416 4.357197 4.349309 8.382296 7.906271 2.512960 2.513723 10.737118 10.375493 0.000000 6.204067 6.006052 6.128908 7.205826 6.245734 5.449799 7.725144 6.430750 5.725488 3.934303 8.478417 8.532642 3.442793 3.445297 9.853720 9.900211 6.973539 2.181248 2.182735 10.499710 1.096044 7.885208 5.928210 7.518131 6.274984 4.682557 6.406312 8.113010 8.225874 4.348751 4.355046 10.525868 10.600998 2.514061 2.513028 11.580708 0.000000 5.960121 5.084028 2.699540 3.129456 4.603840 4.090380 4.088123 6.935564 6.544709 5.131587 3.806268 4.559188 6.316957 5.305565 4.049379 4.764916 2.148430 7.431660 6.590421 4.529328 7.552867 1.104582 4.364422 7.145362 7.882666 6.912657 7.099533 3.957772 5.185707 6.541337 4.676493 4.359493 5.495354 8.364361 7.003841 5.129199 8.555636 0.000000 6.291784 5.282090 2.599020 3.218325 4.974098 4.036866 4.995313 7.261471 6.647905 4.581627 4.922001 5.644743 5.729727 4.465890 5.518628 6.172392 2.159393 6.605156 5.540726 6.116363 6.527002 1.102877 4.442978 7.710055 8.100475 6.735758 7.268176 4.815303 6.068529 6.157811 3.874922 5.849598 6.912123 7.553008 5.841210 6.823060 7.431980 1.779865 0.000000 6.737720 6.254560 3.333652 2.632631 5.559791 4.601771 5.266665 7.917077 7.623643 5.440100 5.340987 5.466383 6.379130 5.727663 5.615237 5.735850 2.148576 7.414387 6.858229 5.807646 7.628641 1.099390 4.589246 8.275413 8.736536 7.812120 8.335981 5.584152 5.804574 6.518304 5.331100 6.040719 6.237194 8.232880 7.330379 6.354257 8.574621 1.800006 1.806421 0.000000 0.4517658 0.2270829 0.1834194 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= 251 251 251 251 252 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 72906 LenC2= 12788 LenP2D= 40894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.49D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 249 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.942062073247 -995.976439371394 -0.034377298148 -996.174757407200 -0.198318035806 -995.484852948578 0.689904458622 -996.236859550026 -0.752006601449 -996.300216601611 -0.063357051585 -996.302186056057 -0.001969454446 -996.302306739229 -0.000120683172 -996.302318481429 -0.000011742199 -996.302324967233 -0.000006485804 -996.302562517627 -0.000237550394 -996.302563666938 -0.000001149312 -996.302563427733 0.000000239206 -996.302563732590 -0.000000304858 -996.302563746683 -0.000000014093 -996.302563748219 -0.000000001536 -996.302563748426 -0.000000000207 -996.302563748403 0.000000000024 -996.302563748 18 9.925564324801e+02 -6.051183810010e+03 2.199710550271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89330095e-01 5.91954049e-01 8.16098622e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005574055 -0.002376573 -0.020040938 -0.005928335 -0.013754740 0.014226748 0.003004900 0.001897309 0.017615522 -0.012619181 -0.001732925 -0.066972200 -0.003312770 -0.005639835 -0.006576146 -0.000886073 -0.001623945 -0.007050265 0.006695978 0.000574399 0.000011806 -0.000264872 0.013303706 -0.008810923 0.009720536 0.003829445 0.013034934 -0.008291025 0.001485460 -0.008383244 0.005519617 -0.000894206 0.008296905 0.004301006 0.001880424 -0.007914495 -0.002215241 0.001782237 -0.004759759 -0.005550476 -0.004872200 0.008239243 -0.002902944 -0.002396222 0.007912201 -0.004791901 0.000079184 -0.008112864 0.009420938 -0.002194963 0.050149101 0.006451908 0.006022033 -0.006764109 0.002207687 -0.002994534 0.008676269 -0.010379974 -0.004449850 -0.000057029 0.010553905 0.003295620 0.001537203 -0.003335248 -0.018473499 0.009581145 0.000243049 0.002646917 0.010211985 0.003168828 0.005158129 0.003709463 0.002675720 0.005919979 0.004607863 0.001507703 0.006860924 -0.001315066 0.003261536 0.005781441 -0.001538232 0.000964791 0.000457298 0.000441274 0.000754781 0.000847099 -0.001498036 -0.002458467 0.000175643 -0.003983189 -0.000292081 -0.000879089 0.000180314 -0.002151036 -0.001858226 0.004634936 -0.002730416 -0.000218334 -0.003924727 0.003011078 0.002356800 -0.003312467 0.002001081 -0.001168428 0.004373039 -0.004818189 -0.002010234 0.000113965 0.005031220 0.001247539 0.000980048 -0.001801112 0.000125158 -0.002014831 0.000243209 0.002973023 -0.002555215 -0.000436076 -0.001161965 -0.002950227 0.066972200 0.009685481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.319970848016 -996.320008884070 -0.000038036055 -996.319794786603 0.000214097467 -996.319788759149 0.000006027454 -996.319796459990 -0.000007700841 -996.319796353982 0.000000106008 -996.319796558581 -0.000000204599 -996.319796561003 -0.000000002422 -996.319796561365 -0.000000000362 -996.319796561381 -0.000000000016 -996.319796561397 -0.000000000016 -996.319796561 11 9.914267754562e+02 -5.985699988350e+03 2.167732640585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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 V V V V V -18.800276 -18.780480 -18.776941 -18.758000 -10.027633 -10.014081 -9.963398 -9.957748 -9.955812 -9.914908 -9.913292 -9.906940 -9.906164 -9.905803 -9.905339 -9.905190 -9.905089 -9.904970 -9.903907 -9.903688 -9.902301 -9.902016 -1.004227 -0.991972 -0.928258 -0.904914 -0.780100 -0.776732 -0.735929 -0.700254 -0.679146 -0.673043 -0.672674 -0.669974 -0.630481 -0.582537 -0.574024 -0.548737 -0.540013 -0.534338 -0.522345 -0.493980 -0.473910 -0.464212 -0.459455 -0.440655 -0.433758 -0.421434 -0.418817 -0.409131 -0.404354 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0.55783 0.90768 0.78173 0.91932 0.08692 0.21370 0.20396 1.17439 0.81399 0.75371 0.55401 0.91330 0.78291 0.91305 0.04792 0.23174 0.17012 1.17441 0.81414 0.75396 0.52485 0.90064 0.77773 0.92669 0.04182 0.23619 0.07674 1.17441 0.81414 0.75454 0.52847 0.90108 0.77403 0.93021 0.04574 0.21255 0.09897 1.17470 0.81402 0.81492 0.22123 0.71758 0.84242 0.85867 0.14359 0.04236 0.04921 1.17441 0.81415 0.75443 0.52351 0.90619 0.78783 0.91172 0.05089 0.23499 0.07364 1.17441 0.81414 0.75413 0.52620 0.90532 0.78332 0.91694 0.02639 0.20704 0.13111 1.17443 0.81416 0.75568 0.53619 0.91676 0.77494 0.90820 0.15362 0.22989 -0.02461 1.17443 0.81416 0.75536 0.53772 0.92238 0.78115 0.89622 0.14939 0.21047 -0.00057 1.17417 0.81432 0.72693 0.71871 0.93589 0.88646 0.92462 0.21184 0.16835 0.19977 0.50561 0.21149 0.51370 0.26316 0.51328 0.25069 0.51304 0.25354 0.51379 0.25787 0.51232 0.21624 0.51376 0.23398 0.51522 0.24411 0.51311 0.22148 0.51613 0.25898 0.51591 0.25693 0.51601 0.25836 0.51609 0.25849 0.51596 0.25639 0.51598 0.25690 0.50179 0.24193 0.50370 0.24920 0.50563 0.25020 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268178 -0.287601 -0.276715 -0.247509 0.118622 -0.244346 0.410701 -0.326664 -0.303867 0.460846 -0.391477 -0.362476 -0.413384 -0.355144 -0.227171 -0.234138 0.321304 -0.231767 -0.238996 -0.239261 -0.240718 -0.761065 0.282899 0.223139 0.236028 0.233421 0.228340 0.271436 0.252253 0.240666 0.265411 0.224889 0.227157 0.225629 0.225418 0.227644 0.227121 0.256285 0.247097 0.244170 0.00000 -3.05318021e-02 8.06227770e-01 8.95047260e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0776 2.0492 2.2750 3.0628 -116.0281 -116.9512 -127.1022 6.8988 1.0958 -5.9192 3.9991 3.0760 -7.0751 6.8988 1.0958 -5.9192 -1.8254 15.7881 5.9787 -3.2657 -0.7613 0.5119 -1.3512 19.5152 31.6551 -4.3109 -4735.9885 -2055.3956 -914.9291 -88.9927 32.4372 -321.0713 -129.1828 -9.0748 -153.2446 -1299.3792 -925.0540 -583.0236 -79.7859 -20.9192 -84.8131 0 -996.3197966 5.186E-9 1.114E-5 2.9732148,2.2869271,-5.2601419,5.1291111,0.814683,-4.4007576 C01 [X(C18H18O4)] -0.0305318 0.8062278 0.8950473 @ -0.000006558 -0.000032813 0.000003121 0.000019955 -0.000020711 0.000004415 -0.000011507 0.000042945 -0.000015226 -0.000002146 0.000004929 -0.000008283 -0.000001262 0.000053523 -0.000013717 0.000008533 -0.000067525 0.000029314 0.000000698 0.000003803 -0.000015685 0.000000098 0.000009861 -0.000001398 -0.000005075 0.000004917 0.000001798 0.000001199 0.000009833 -0.000001705 -0.000002211 -0.000006662 0.000000963 -0.000004310 0.000004155 0.000000433 0.000003207 0.000006247 0.000002306 -0.000006465 -0.000001555 -0.000004347 0.000002121 0.000002098 -0.000000199 0.000000400 -0.000003965 -0.000001539 0.000007499 -0.000017627 0.000004763 -0.000004055 -0.000004424 -0.000001712 0.000005209 0.000005953 -0.000001171 -0.000000740 0.000000561 -0.000004130 -0.000000787 -0.000002770 0.000009506 -0.000001416 -0.000010364 -0.000001847 0.000003112 -0.000003256 0.000000212 0.000000395 0.000000843 -0.000003675 0.000000634 -0.000001960 -0.000001718 -0.000002329 -0.000001556 0.000000189 -0.000003733 0.000006307 -0.000003999 -0.000000428 0.000005282 0.000000893 0.000004991 0.000001804 -0.000001522 0.000000788 -0.000003602 0.000001056 -0.000002670 -0.000000373 0.000003090 -0.000001655 0.000002384 -0.000001171 0.000000399 -0.000000641 -0.000002632 0.000002946 -0.000002530 0.000001283 -0.000001103 -0.000000587 0.000003569 -0.000000223 0.000001164 -0.000002415 0.000000481 -0.000000462 0.000001610 0.000000361 0.000006903 0.000007338 -0.000004609 0.000001350 0.000011745 0.000000254 0.000008524 0.000000485 280.19019999999983 AuxInfo=1/0/N:22,21,20,18,19,15,16,13,14,11,12,8,9,17,10,7,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:40OOOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s5;s1;s2s8;s6;s7;s7;s10;s10;s11;s12;s3s4;s13;s14;s15s16;s18s19;s17;s6;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243625 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,18,19,15,16,13,14,11,12,8,9,17,10,7,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:40OOOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s5;s1;s2s8;s6;s7;s7;s10;s10;s11;s12;s3s4;s13;s14;s15s16;s18s19;s17;s6;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11157.inp" -scrdir="/scratch/" chk=000243625-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 000243625 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000047 0.186836 0.027293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.493606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.2207656659 256 600 256 79 79 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 40 40 40 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,18,19,15,16,13,14,11,12,8,9,17,10,7,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:40OOOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s5;s1;s2s8;s6;s7;s7;s10;s10;s11;s12;s3s4;s13;s14;s15s16;s18s19;s17;s6;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372419 0.000000 3.697311 3.052769 0.000000 4.712404 5.061304 2.340852 0.000000 1.482768 1.475847 2.445511 3.939205 0.000000 2.402997 2.520045 1.489365 2.784519 1.562734 0.000000 2.488054 2.452582 2.837819 3.954630 1.527510 2.574265 0.000000 1.480823 2.364019 4.732988 6.093206 2.364967 3.568828 3.267301 0.000000 2.351797 1.484270 4.329844 6.162411 2.389425 3.431708 3.509474 1.537770 0.000000 3.002311 2.949305 2.454998 3.741596 2.587489 1.515716 3.931526 3.856783 3.428491 0.000000 3.703245 2.795240 3.314889 4.716392 2.562846 3.556267 1.414835 4.121421 4.009462 4.813753 0.000000 2.926665 3.750007 3.620713 3.878528 2.539744 3.252806 1.416565 3.922689 4.586464 4.688271 2.448252 0.000000 3.328396 4.017431 3.683828 4.340058 3.502687 2.535725 4.867611 4.184363 4.083751 1.415954 5.946428 5.357079 0.000000 4.009752 3.099453 2.884394 4.616978 3.356575 2.552213 4.657319 4.504422 3.590072 1.417887 5.203879 5.668936 2.446738 0.000000 4.852832 4.196190 4.356624 5.317820 3.857817 4.753137 2.449641 5.284247 5.335700 6.111976 1.413036 2.824148 7.208081 6.546600 0.000000 4.290348 4.884120 4.594271 4.592848 3.843036 4.531309 2.451960 5.130799 5.781416 6.013955 2.827279 1.412199 6.730612 6.921899 2.446306 0.000000 4.638435 4.388442 1.406741 1.249466 3.539947 2.468253 3.556135 5.856721 5.651768 3.444968 4.030021 3.889012 4.405192 4.007109 4.726562 4.608154 0.000000 4.484373 4.942286 4.834693 5.562327 4.725505 3.838944 6.167114 5.045314 4.761559 2.455542 7.163559 6.738530 1.413186 2.828091 8.477942 8.122212 5.576202 0.000000 5.010235 4.229167 4.253845 5.777559 4.616839 3.847103 6.001169 5.314020 4.345795 2.452909 6.559004 6.987628 2.822553 1.412208 7.921959 8.280054 5.263834 2.446828 0.000000 5.093636 5.066608 4.906250 5.266110 4.361503 5.155281 2.834293 5.713652 6.098923 6.626239 2.451961 2.449581 7.549170 7.302609 1.414637 1.414477 4.986252 8.903710 8.694335 0.000000 5.211087 5.032520 5.066816 6.185422 5.185457 4.353764 6.651390 5.554094 4.878196 2.838264 7.429423 7.451781 2.448896 2.452325 8.794135 8.812924 5.940461 1.414173 1.415566 9.415253 0.000000 5.923904 5.222992 2.388852 2.470063 4.652416 3.779764 4.437090 7.010442 6.616305 4.636124 4.454326 4.865864 5.720907 4.836927 4.902711 5.280348 1.511425 6.770238 6.038197 5.298339 6.910018 0.000000 2.550243 3.435267 2.116010 2.275898 2.164930 1.106005 2.839353 3.958097 4.197010 2.168847 4.031145 3.004920 2.651549 3.439780 5.038142 4.263084 2.488657 4.053152 4.604901 5.136753 4.853188 3.975119 0.000000 2.132497 2.807209 5.249876 6.567519 2.815814 4.246362 3.206614 1.106969 2.204474 4.789039 3.874824 3.752024 5.212843 5.416002 4.843828 4.746208 6.311650 6.137484 6.311352 5.221690 6.635703 7.375354 4.580948 0.000000 2.086124 3.326624 5.540630 6.733803 3.279620 4.233684 4.265387 1.100639 2.229746 4.254845 5.204711 4.744822 4.231593 4.946338 6.340016 5.968324 6.623405 4.896475 5.526507 6.672604 5.506057 7.866487 4.494084 1.816339 0.000000 2.790452 2.128668 4.486187 6.292934 2.926400 3.511044 4.285031 2.202071 1.105334 3.020783 4.877484 5.325163 3.494134 3.017704 6.254230 6.608877 5.815614 3.905361 3.485852 7.008523 3.903198 6.822768 4.295566 3.111766 2.477073 0.000000 3.316879 2.093192 5.122519 7.084813 3.260678 4.409450 4.106327 2.227349 1.101835 4.427058 4.291937 5.245419 5.133893 4.364798 5.526375 6.294883 6.472030 5.700702 5.019945 6.418321 5.651308 7.289514 5.221151 2.476540 2.836353 1.816165 0.000000 4.005439 2.409201 3.364983 5.190795 2.755377 3.713662 2.166560 4.183166 3.675355 4.722177 1.093617 3.432812 5.968126 4.815189 2.187671 3.920766 4.310962 7.050753 6.104646 3.448933 7.111915 4.589162 4.437705 4.031414 5.279255 4.495897 3.790556 0.000000 2.644786 4.114848 3.895972 3.782598 2.729444 3.199151 2.176865 3.836727 4.728051 4.507793 3.438754 1.095268 4.896479 5.681567 3.919324 2.179643 4.088264 6.279438 6.907739 3.443132 7.166407 5.287187 2.648178 3.823323 4.453210 5.328341 5.524193 4.332420 0.000000 3.149208 4.442998 4.010678 4.178413 3.610264 2.731141 4.814488 4.198808 4.483907 2.175767 6.053790 5.015082 1.095830 3.438470 7.212333 6.366406 4.522154 2.179266 3.918380 7.349927 3.442178 5.961568 2.409735 5.151867 4.158588 4.064805 5.575930 6.264370 4.362417 0.000000 4.327863 2.850059 2.592564 4.666474 3.347353 2.749072 4.422214 4.745712 3.656001 2.171171 4.679445 5.581793 3.433317 1.093834 5.983007 6.712062 3.800281 3.921870 2.184345 6.886213 3.447840 4.349767 3.775793 5.506563 5.375105 3.318436 4.257123 4.140425 5.802009 4.335048 0.000000 5.800566 4.823092 5.055290 6.142204 4.737191 5.616535 3.441245 6.087688 5.968603 6.899982 2.176383 3.920218 8.078816 7.162475 1.096074 3.440251 5.426585 9.296594 8.511215 2.179775 9.490823 5.337428 6.002127 5.601449 7.164198 6.896234 5.998298 2.521275 5.015375 8.168964 6.471524 0.000000 4.948937 5.860757 5.414405 4.993620 4.714242 5.278662 3.443011 5.848669 6.664403 6.743125 3.922944 2.175418 7.308101 7.762335 3.440661 1.095671 5.240490 8.711756 9.094791 2.180506 9.519643 5.941572 4.815931 5.450255 6.571180 7.459480 7.218822 5.016402 2.507902 6.803596 7.635547 4.347699 0.000000 5.096363 5.872054 5.785700 6.237106 5.559750 4.711892 6.974817 5.637472 5.549310 3.446170 8.061852 7.403912 2.177266 3.923859 9.348492 8.787748 6.415974 1.095789 3.441524 9.674249 2.180564 7.665949 4.740748 6.724976 5.302561 4.686912 6.484873 8.018035 6.816717 2.507852 5.017619 10.213476 9.284468 0.000000 5.903890 4.782002 4.911648 6.579119 5.396713 4.726025 6.714801 6.060296 4.905350 3.444477 7.091044 7.805779 3.918553 2.175782 8.439988 9.048307 5.932157 3.440333 1.096009 9.332370 2.180120 6.492750 5.566930 7.005264 6.307046 4.055621 5.392232 6.495928 7.824650 5.014377 2.516539 8.916622 9.918370 4.348079 0.000000 6.155357 6.129868 5.880768 6.060806 5.457466 6.213353 3.930275 6.740895 7.149628 7.695660 3.445175 3.442887 8.612805 8.359228 2.181969 2.181348 5.823253 9.976950 9.757593 1.095984 10.494457 5.970035 6.147213 6.174819 7.681247 8.081721 7.409416 4.357197 4.349309 8.382296 7.906271 2.512961 2.513722 10.737119 10.375493 0.000000 6.204067 6.006053 6.128908 7.205826 6.245735 5.449800 7.725144 6.430750 5.725488 3.934304 8.478418 8.532642 3.442794 3.445297 9.853720 9.900211 6.973539 2.181248 2.182735 10.499710 1.096044 7.885208 5.928211 7.518131 6.274984 4.682558 6.406313 8.113010 8.225874 4.348750 4.355047 10.525869 10.600998 2.514060 2.513028 11.580708 0.000000 5.960121 5.084029 2.699541 3.129457 4.603840 4.090380 4.088123 6.935565 6.544709 5.131587 3.806268 4.559188 6.316957 5.305565 4.049379 4.764916 2.148430 7.431660 6.590421 4.529328 7.552868 1.104582 4.364423 7.145362 7.882666 6.912657 7.099533 3.957773 5.185708 6.541338 4.676492 4.359493 5.495355 8.364362 7.003841 5.129199 8.555637 0.000000 6.291783 5.282089 2.599020 3.218326 4.974098 4.036865 4.995313 7.261471 6.647904 4.581626 4.922001 5.644743 5.729727 4.465889 5.518628 6.172392 2.159393 6.605155 5.540725 6.116363 6.527002 1.102877 4.442978 7.710054 8.100474 6.735758 7.268176 4.815303 6.068529 6.157811 3.874922 5.849598 6.912123 7.553008 5.841209 6.823060 7.431980 1.779865 0.000000 6.737719 6.254560 3.333652 2.632631 5.559790 4.601770 5.266664 7.917077 7.623643 5.440099 5.340988 5.466383 6.379129 5.727662 5.615238 5.735850 2.148575 7.414386 6.858229 5.807646 7.628641 1.099389 4.589245 8.275412 8.736535 7.812119 8.335981 5.584152 5.804574 6.518304 5.331099 6.040718 6.237194 8.232880 7.330379 6.354257 8.574620 1.800006 1.806422 0.000000 C18H18O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,18,19,15,16,13,14,11,12,8,9,17,10,7,6,5,4,1,2,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,19.1/rA:40OOOO1CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s5;s1;s2s8;s6;s7;s7;s10;s10;s11;s12;s3s4;s13;s14;s15s16;s18s19;s17;s6;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4517658 0.2270829 0.1834194 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= 72906 LenC2= 12788 LenP2D= 40894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.49D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 252 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -995.969821597120 -995.954920977022 0.014900620098 -996.157949589670 -0.203028612648 -995.628133629126 0.529815960544 -996.276463696842 -0.648330067716 -996.316447682671 -0.039983985829 -996.319610615143 -0.003162932472 -996.319760882479 -0.000150267336 -996.319770091809 -0.000009209331 -996.319776633956 -0.000006542147 -996.319817703997 -0.000041070040 -996.319818970914 -0.000001266918 -996.319818744321 0.000000226593 -996.319819033046 -0.000000288725 -996.319819040911 -0.000000007864 -996.319819042813 -0.000000001903 -996.319819043031 -0.000000000217 -996.319819042987 0.000000000043 -996.319819043056 -0.000000000069 -996.319819043 19 9.914264829553e+02 -5.985699166502e+03 2.167732098838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588856. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.06D+02 9.70D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.11D+02 1.64D+00. 120 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 5.54D-01 6.57D-02. 120 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.19D-04 9.13D-04. 92 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.64D-08 1.42D-05. 7 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.43D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 9.60D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.998 -19.091 147.444 -0.307 -3.287 184.376 423.757 -41.324 214.658 -1.141 -1.664 425.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4505.400S 2018-01-20T16:21:04.000+01:00 -18.80028 -18.78048 -18.77695 -18.75798 -10.02762 -10.01409 -9.96339 -9.95774 -9.95581 -9.91490 -9.91335 -9.90694 -9.90619 -9.90580 -9.90534 -9.90521 -9.90508 -9.90500 -9.90394 -9.90368 -9.90234 -9.90201 -1.00422 -0.99197 -0.92825 -0.90492 -0.78011 -0.77674 -0.73593 -0.70026 -0.67914 -0.67305 -0.67269 -0.66998 -0.63048 -0.58254 -0.57403 -0.54873 -0.54003 -0.53434 -0.52235 -0.49398 -0.47391 -0.46421 -0.45946 -0.44065 -0.43375 -0.42144 -0.41882 -0.40913 -0.40436 -0.39764 -0.39444 -0.38599 -0.38233 -0.37801 -0.37200 -0.37062 -0.36640 -0.35914 -0.35460 -0.33044 -0.32466 -0.32093 -0.31491 -0.30955 -0.30625 -0.30237 -0.29659 -0.28907 -0.28232 -0.25840 -0.23451 -0.23042 -0.22618 -0.22482 -0.22138 -0.21700 -0.21337 -0.04961 -0.04183 -0.03583 -0.03497 -0.03338 0.03312 0.03851 0.07793 0.08310 0.09218 0.09686 0.10100 0.10450 0.10701 0.11521 0.12215 0.13105 0.13255 0.13849 0.14116 0.14281 0.14590 0.14834 0.15698 0.15969 0.16296 0.16427 0.16906 0.17439 0.17947 0.18220 0.19273 0.19685 0.20488 0.21243 0.21329 0.22031 0.22572 0.23182 0.24092 0.24853 0.25110 0.25716 0.26298 0.27346 0.27696 0.28206 0.28589 0.29512 0.29621 0.30354 0.30977 0.31402 0.31814 0.32515 0.33854 0.34324 0.35140 0.35439 0.35883 0.36089 0.36374 0.36670 0.36972 0.37633 0.38322 0.38675 0.39546 0.40160 0.40613 0.41038 0.41880 0.42161 0.42882 0.43298 0.44252 0.45182 0.45664 0.46806 0.47101 0.48058 0.48769 0.49909 0.50670 0.51715 0.52801 0.54079 0.56797 0.57893 0.58955 0.59638 0.60702 0.61794 0.62057 0.62843 0.63844 0.64631 0.65712 0.66701 0.67613 0.68727 0.71546 0.72632 0.73783 0.74742 0.75918 0.76993 0.79649 0.83801 0.85150 0.85397 0.87652 0.88304 0.89376 0.91575 0.91681 0.92289 0.93041 0.94032 0.95400 0.96744 0.98198 0.98630 1.00417 1.00762 1.01829 1.04754 1.06375 1.07607 1.08093 1.09119 1.10831 1.12079 1.12147 1.12707 1.15098 1.15874 1.17257 1.17856 1.19995 1.23985 1.24967 1.26736 1.29553 1.32188 1.34910 1.36785 1.38696 1.42828 1.50528 1.52042 1.66438 1.78072 1.81666 1.84344 22.29217 22.37186 22.38390 22.47900 22.51974 22.55932 22.56166 22.56482 22.58431 22.61506 22.61905 22.65422 22.67787 22.68774 22.69185 22.69714 22.78261 22.78718 41.53224 41.54351 41.56999 41.59335 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268240 -0.287646 -0.276737 -0.247576 0.118936 -0.244833 0.410050 -0.326614 -0.303858 0.461110 -0.391195 -0.362195 -0.413434 -0.354924 -0.227134 -0.234059 0.321560 -0.231788 -0.239129 -0.239213 -0.240658 -0.761186 0.282958 0.223088 0.236035 0.233388 0.228358 0.271481 0.252171 0.240652 0.265187 0.224901 0.227141 0.225641 0.225447 0.227645 0.227083 0.256314 0.247095 0.244177 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.268240 -0.287646 -0.276737 -0.247576 0.118936 0.038125 0.410050 0.132508 0.157888 0.461110 -0.119713 -0.110024 -0.172782 -0.089737 -0.002233 -0.006918 0.321560 -0.006147 -0.013681 -0.011568 -0.013575 -0.013600 0.00000 1.59488650e-01 -9.30727482e-01 -7.48568516e-01 2.55997509e+02 -1.90910224e+01 1.47443633e+02 -3.07381488e-01 -3.28739903e+00 1.84375805e+02 -15.7841 -8.8149 -4.1861 -0.0009 -0.0007 0.0004 11.2086 23.9538 30.3481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7773 23.7506 29.6100 31.9754 50.4984 58.0539 60.6341 84.9049 101.3635 115.8510 161.4590 203.7309 221.1161 229.7462 240.0548 279.7361 293.2082 317.2785 327.2687 402.9495 403.1285 429.3000 461.4287 485.7227 527.5446 556.9192 598.0886 602.2496 611.4799 619.0428 620.0831 654.5010 675.0304 702.4963 704.8084 730.1814 762.6050 786.9272 827.6084 835.9923 854.9361 856.9281 865.9308 910.0022 916.4368 924.2326 939.2932 949.3838 963.1584 977.4113 979.4558 981.5947 990.3882 990.8761 995.0509 996.3962 997.5520 1008.6137 1027.5721 1033.8725 1043.4610 1078.9410 1082.5785 1091.6151 1128.0783 1164.7740 1171.4451 1171.8867 1185.4408 1186.8666 1195.3750 1199.4645 1215.3682 1230.0237 1280.3233 1301.4971 1314.9580 1320.9534 1329.9086 1346.2372 1382.3873 1383.1803 1388.6623 1434.1141 1441.7125 1453.2932 1455.1466 1468.0717 1476.2275 1479.1089 1484.4406 1592.7479 1593.9425 1611.4466 1614.4257 1657.6949 2998.8001 3007.3272 3010.5366 3034.5650 3094.3878 3097.2657 3109.7592 3122.8132 3123.8444 3132.4949 3135.0314 3142.7349 3145.1476 3148.3757 3158.8672 3161.7442 3171.7791 3174.1206 7.7247 5.3530 3.8387 3.9943 4.0667 2.5936 2.6499 1.4451 4.2957 4.7862 3.1293 4.1523 4.2485 6.3022 4.9167 4.8652 3.8818 5.2688 6.7774 2.8468 2.8142 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