Gaussian 09 GINC-KIMIK2024 CBGUSER 000233138 EM64L-G09RevD.01 14-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 228.1685999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,7,8,9,12,1,6,2,4,3,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:36NN2N2N2N2NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s2;s4s10;s3s5s6;s1;s6;s10;s11;s13;s14;s1;s13;s13;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30519.inp" -scrdir="/scratch/" chk=000233138.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 000233138 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 (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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 13 19 7 10 8 12 9 11 9 12 12 14 22 8 9 11 15 16 17 20 21 18 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3679 1.4877 1.02 1.3787 1.3274 1.3687 1.3961 1.4045 1.3282 1.3644 1.3874 1.3741 1.4866 1.0185 1.4579 1.4408 1.468 1.4931 1.4917 1.5227 1.1165 1.1165 1.5231 1.1163 1.1163 1.1018 1.0988 1.0989 1.0992 1.105 1.0992 1.0977 1.0977 1.0982 1.0978 1.0977 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 13 7 8 9 9 12 12 14 2 2 8 1 1 3 4 4 5 2 2 11 4 4 10 3 3 5 1 1 1 17 17 20 6 6 6 18 18 23 10 10 10 25 25 26 11 11 11 28 28 29 13 13 13 31 31 32 14 14 14 34 34 35 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 19 19 10 12 11 12 14 22 22 8 9 9 3 7 7 5 7 7 11 15 15 10 16 16 5 6 6 17 20 21 20 21 21 18 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.959 119.3536 118.6873 117.9619 117.0792 118.2267 116.1682 121.9565 118.86 119.1835 120.712 122.2148 117.0732 118.701 120.4606 120.8384 118.6915 118.7612 122.5473 120.8771 118.5154 120.6074 121.9582 117.5572 120.4846 126.2938 118.0778 115.6284 110.1457 109.0705 109.0702 111.1263 111.1253 106.1967 110.0237 109.1303 109.1442 111.0592 111.0543 106.3365 111.7036 111.2596 111.2547 107.1414 107.1425 108.1246 111.3243 111.6404 111.3262 107.1304 108.0693 107.1298 112.2434 112.2424 110.5135 107.641 106.9525 106.9553 112.2015 112.2108 110.5484 107.5915 107.0021 106.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 19 8 8 8 19 19 19 10 10 7 7 12 12 8 8 11 11 9 9 12 12 9 9 14 14 22 22 12 12 12 22 22 22 2 2 9 9 2 2 8 8 2 2 15 15 2 2 2 11 11 11 4 4 4 10 10 10 1 1 1 20 20 20 21 21 21 6 6 6 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 7 7 10 10 8 8 12 12 9 9 11 11 9 9 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 7 3 7 17 20 21 17 20 21 8 9 11 15 1 7 5 6 5 7 10 16 4 7 3 6 3 5 3 5 18 23 24 18 23 24 1 3 1 3 4 5 4 5 4 16 4 16 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -0.003 179.9983 179.9984 -0.0004 -179.9967 -57.7863 57.7944 0.002 122.2124 -122.207 -179.9983 -0.0011 -0.0044 179.9934 179.9983 -0.003 -0.0076 179.9846 179.9982 -0.002 -0.0035 179.9917 179.989 -0.0109 0.0145 -179.9778 0.031 -179.976 -179.9968 -0.0038 179.597 -58.3151 57.5061 -0.3751 121.7128 -122.466 0.0018 -179.997 -179.9956 0.0057 0.0045 -179.9956 -179.9982 0.0016 0.0071 -179.9879 -179.9906 0.0143 0.0356 119.7212 -119.6481 -179.9666 -60.281 60.3497 -119.6648 0.0082 119.6817 60.3305 -179.9965 -60.323 -60.6695 60.7293 -179.9687 178.343 -60.2582 59.0438 60.317 -178.2842 -58.9822 -60.6375 60.6434 -179.9955 178.4256 -60.2935 59.0676 60.3136 -178.4055 -59.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9149 LenP2D= 29171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00460 0.00466 0.00532 0.00547 0.00858 0.00876 0.01108 0.01124 0.01269 0.01317 0.01460 0.01551 0.01671 0.01780 0.01829 0.01870 0.01901 0.01951 0.02034 0.02116 0.02274 0.04289 0.04318 0.05385 0.05424 0.05531 0.05539 0.05684 0.05688 0.07227 0.07319 0.07399 0.07460 0.08911 0.09120 0.12608 0.12634 0.14314 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16021 0.16048 0.16172 0.19745 0.21878 0.21954 0.22036 0.22259 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25023 0.25243 0.26612 0.29912 0.30217 0.31193 0.31918 0.31937 0.31943 0.32094 0.33142 0.33229 0.33448 0.33597 0.33769 0.33778 0.33809 0.33810 0.33893 0.33921 0.33932 0.33933 0.33940 0.33951 0.34033 0.34260 0.36366 0.37142 0.42267 0.44404 0.44613 0.45180 0.46182 0.46921 0.49075 0.50768 0.51376 0.52425 0.57694 0.58759 RFO step: Lambda=-5.52293153D-06. 1 2 0.00111734 0.00000098 0.00000054 0.00000018 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 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 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 2.57603 2.77654 1.93797 2.59206 2.56087 2.56131 2.62550 2.62988 2.55753 2.59199 2.59111 2.59462 2.77636 1.93036 2.75532 2.71993 2.74692 2.85512 2.85904 2.90557 2.09238 2.09237 2.90646 2.09214 2.09193 2.08134 2.09200 2.09201 2.09188 2.07898 2.09188 2.08973 2.08973 2.08569 2.09000 2.09008 2.08589 2.16074 2.00993 2.11251 2.05137 2.02737 2.05348 2.01320 2.17493 2.00938 2.09887 2.08967 2.14887 2.04464 2.10342 2.06471 2.11506 2.07661 2.07608 2.13050 2.09509 2.06154 2.12656 2.14147 2.03885 2.10286 2.23560 2.02713 2.02046 1.92808 1.90639 1.90638 1.93382 1.93387 1.85364 1.92412 1.91256 1.91194 1.92932 1.92957 1.85511 1.90789 1.94937 1.94940 1.89644 1.89640 1.86268 1.94500 1.90201 1.94495 1.90330 1.86433 1.90335 1.94120 1.94120 1.92272 1.89228 1.88220 1.88219 1.94153 1.94167 1.92243 1.89189 1.88222 1.88202 0.00006 -3.14151 3.14153 -0.00004 3.14149 -1.01037 1.01011 0.00002 2.13135 -2.13136 -3.14159 0.00007 0.00005 -3.14155 3.14139 -0.00023 0.00018 -3.14129 -3.14156 0.00007 0.00004 -3.14144 -3.14157 -0.00003 -0.00005 3.14142 -0.00060 3.14109 -3.14109 0.00060 3.13604 -1.01993 1.00892 -0.00671 2.12050 -2.13383 0.00020 -3.14137 -3.14145 0.00016 -0.00014 3.14150 3.14152 -0.00003 -0.00011 3.14136 3.14149 -0.00022 0.00039 2.09969 -2.09888 -3.14122 -1.04192 1.04270 -2.10095 0.00025 2.10147 1.04076 -3.14123 -1.04001 -1.05557 1.05556 3.14158 3.11249 -1.05956 1.02646 1.05956 -3.11249 -1.02647 -1.05576 1.05541 3.14134 3.11016 -1.06185 1.02408 1.06088 -3.11113 -1.02520 0.00021 0.00021 -0.00015 -0.00059 0.00030 -0.00018 0.00074 -0.00048 0.00039 0.00016 -0.00034 0.00010 0.00013 -0.00011 0.00011 0.00030 -0.00040 -0.00017 -0.00025 -0.00017 0.00010 0.00010 -0.00006 0.00008 0.00008 -0.00001 -0.00010 -0.00010 -0.00010 0.00006 -0.00010 -0.00010 -0.00010 -0.00007 -0.00010 -0.00010 -0.00008 -0.00026 0.00034 -0.00008 -0.00008 0.00007 -0.00005 0.00014 -0.00025 0.00029 -0.00004 -0.00001 0.00008 -0.00007 0.00014 -0.00018 0.00004 -0.00002 0.00003 -0.00001 0.00007 -0.00020 0.00013 -0.00005 -0.00013 0.00019 -0.00017 0.00006 0.00011 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00019 0.00000 0.00000 -0.00013 -0.00013 0.00006 0.00001 0.00020 0.00001 -0.00015 0.00006 -0.00014 0.00007 0.00007 -0.00003 -0.00006 -0.00003 -0.00003 0.00006 0.00007 -0.00001 -0.00006 -0.00004 -0.00004 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 0.00002 -0.00002 0.00000 0.00002 -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 -0.00004 0.00003 0.00000 -0.00003 0.00004 0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00009 -0.00050 0.00023 -0.00041 0.00076 -0.00041 0.00035 -0.00042 0.00062 0.00040 -0.00035 0.00010 -0.00043 0.00009 0.00089 0.00008 -0.00133 -0.00005 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0.00016 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00010 -0.00001 0.00008 -0.00010 -0.00011 0.00000 0.00012 -0.00010 0.00001 0.00013 0.00003 -0.00008 -0.00003 -0.00009 -0.00020 -0.00015 0.00015 0.00004 0.00009 0.00003 -0.00006 -0.00002 -0.00019 -0.00028 -0.00024 0.00024 0.00015 0.00019 0.00037 0.00078 -0.00044 -0.00121 0.00040 -0.00027 0.00153 -0.00109 0.00062 0.00020 -0.00072 0.00017 0.00048 -0.00030 -0.00014 0.00072 -0.00061 -0.00040 -0.00072 -0.00065 0.00016 0.00016 -0.00024 0.00008 0.00007 0.00007 -0.00019 -0.00020 -0.00021 0.00020 -0.00021 -0.00017 -0.00016 -0.00007 -0.00016 -0.00016 -0.00011 -0.00110 0.00200 -0.00090 -0.00046 0.00031 -0.00016 0.00039 -0.00105 0.00165 -0.00060 -0.00007 0.00038 -0.00032 0.00061 -0.00077 0.00016 -0.00014 0.00002 0.00012 0.00031 -0.00069 0.00038 -0.00009 -0.00050 0.00059 -0.00067 0.00025 0.00042 0.00029 0.00008 0.00008 -0.00004 -0.00004 -0.00039 0.00032 -0.00032 -0.00033 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0.00005 0.00003 -0.00025 -0.00010 -0.00037 -0.00042 -0.00028 -0.00054 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00011 -0.00007 0.00005 -0.00007 -0.00049 0.00035 -0.00001 -0.00043 0.00041 0.00064 0.00009 -0.00046 0.00053 -0.00002 -0.00057 -0.00019 0.00003 -0.00008 -0.00058 -0.00035 -0.00047 0.00021 0.00043 0.00031 -0.00015 0.00004 -0.00005 -0.00037 -0.00018 -0.00027 0.00004 0.00023 0.00015 2.57649 2.77683 1.93776 2.59044 2.56204 2.56063 2.62738 2.62837 2.55877 2.59259 2.59004 2.59489 2.77641 1.93015 2.75608 2.72073 2.74499 2.85467 2.85845 2.90526 2.09273 2.09272 2.90650 2.09243 2.09222 2.08124 2.09168 2.09169 2.09156 2.07907 2.09156 2.08939 2.08939 2.08544 2.08966 2.08974 2.08561 2.15961 2.01132 2.11225 2.05091 2.02756 2.05321 2.01385 2.17395 2.01061 2.09862 2.08966 2.14913 2.04440 2.10435 2.06358 2.11525 2.07674 2.07622 2.13022 2.09541 2.06032 2.12746 2.14148 2.03791 2.10379 2.23508 2.02711 2.02099 1.92850 1.90665 1.90664 1.93350 1.93355 1.85333 1.92444 1.91261 1.91197 1.92924 1.92949 1.85485 1.90873 1.94944 1.94946 1.89563 1.89559 1.86327 1.94509 1.90283 1.94503 1.90238 1.86511 1.90243 1.94155 1.94154 1.92239 1.89208 1.88211 1.88210 1.94186 1.94204 1.92226 1.89166 1.88206 1.88185 0.00004 -3.14152 3.14153 -0.00003 3.14149 -1.01033 1.01007 0.00001 2.13137 -2.13141 -3.14158 0.00009 0.00005 -3.14150 3.14140 -0.00023 0.00020 -3.14129 -3.14159 0.00008 0.00006 -3.14154 -3.14155 -0.00003 -0.00007 3.14143 -0.00072 3.14096 -3.14104 0.00064 3.13579 -1.02004 1.00855 -0.00713 2.12022 -2.13437 0.00018 -3.14137 -3.14148 0.00015 -0.00016 3.14151 3.14151 -0.00001 -0.00012 3.14147 3.14142 -0.00017 0.00032 2.09919 -2.09852 -3.14122 -1.04235 1.04312 -2.10031 0.00034 2.10102 1.04128 -3.14125 -1.04057 -1.05576 1.05559 3.14150 3.11192 -1.05992 1.02599 1.05977 -3.11207 -1.02616 -1.05591 1.05545 3.14129 3.10979 -1.06203 1.02381 1.06093 -3.11089 -1.02506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000130 0.005111 0.001117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.280833e-06 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 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 10 10 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 13 19 7 10 8 12 9 11 9 12 12 14 22 8 9 11 15 16 17 20 21 18 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3632 1.4693 1.0255 1.3717 1.3552 1.3554 1.3894 1.3917 1.3534 1.3716 1.3712 1.373 1.4692 1.0215 1.4581 1.4393 1.4536 1.5109 1.5129 1.5376 1.1072 1.1072 1.538 1.1071 1.107 1.1014 1.107 1.107 1.107 1.1001 1.107 1.1058 1.1058 1.1037 1.106 1.106 1.1038 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 8 13 7 8 9 9 12 12 14 2 2 8 1 1 3 4 4 5 2 2 11 4 4 10 3 3 5 1 1 1 17 17 20 6 6 6 18 18 23 10 10 10 25 25 26 11 11 11 28 28 29 13 13 13 31 31 32 14 14 14 34 34 35 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 19 19 10 12 11 12 14 22 22 8 9 9 3 7 7 5 7 7 11 15 15 10 16 16 5 6 6 17 20 21 20 21 21 18 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 123.8015 115.1606 121.0379 117.535 116.1599 117.6559 115.3477 124.6141 115.1293 120.2566 119.7291 123.1214 117.1495 120.5171 118.2989 121.184 118.9807 118.9508 122.0685 120.0396 118.1173 121.8431 122.6973 116.8177 120.485 128.0904 116.1457 115.7639 110.4708 109.2281 109.2274 110.7996 110.8025 106.2055 110.2441 109.5816 109.5461 110.5418 110.5563 106.2899 109.3142 111.6908 111.6926 108.6582 108.6559 106.7234 111.4402 108.9774 111.4372 109.0511 106.8185 109.0537 111.2227 111.2225 110.1635 108.4196 107.842 107.8417 111.2415 111.2495 110.1474 108.397 107.8432 107.8317 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 13 13 19 19 8 8 8 19 19 19 10 10 7 7 12 12 8 8 11 11 9 9 12 12 9 9 14 14 22 22 12 12 12 22 22 22 2 2 9 9 2 2 8 8 2 2 15 15 2 2 2 11 11 11 4 4 4 10 10 10 1 1 1 20 20 20 21 21 21 6 6 6 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 8 8 8 8 13 13 13 13 13 13 7 7 10 10 8 8 12 12 9 9 11 11 9 9 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 7 3 7 17 20 21 17 20 21 8 9 11 15 1 7 5 6 5 7 10 16 4 7 3 6 3 5 3 5 18 23 24 18 23 24 1 3 1 3 4 5 4 5 4 16 4 16 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 0.0033 -179.9954 179.9963 -0.0024 179.9939 -57.8902 57.8749 0.0013 122.1172 -122.1177 -179.9998 0.0039 0.003 -179.9976 179.9883 -0.0129 0.0104 -179.9829 -179.9984 0.0042 0.0025 -179.991 -179.9988 -0.0015 -0.003 179.9903 -0.0345 179.9714 -179.9712 0.0346 179.682 -58.4379 57.8071 -0.3843 121.4958 -122.2592 0.0115 -179.9873 -179.9921 0.0092 -0.0078 179.9949 179.9958 -0.0015 -0.0065 179.9868 179.9942 -0.0125 0.0223 120.3032 -120.2568 -179.9784 -59.6975 59.7425 -120.3753 0.0145 120.4056 59.631 -179.9792 -59.588 -60.4798 60.479 179.9994 178.3328 -60.7084 58.812 60.7084 -178.3328 -58.8124 -60.4908 60.4707 179.9853 178.1993 -60.8393 58.6754 60.7842 -178.2543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1685999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,7,8,9,12,1,6,2,4,3,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:36NN2N2N2N2NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s2;s4s10;s3s5s6;s1;s6;s10;s11;s13;s14;s1;s13;s13;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855465 0.000000 2.354270 3.711057 0.000000 4.898910 2.852257 4.221775 0.000000 4.210058 3.719279 2.483377 2.382094 0.000000 4.729381 5.504162 2.375568 4.719199 2.337186 0.000000 2.453275 1.378668 2.458524 2.448640 2.460178 4.125495 0.000000 1.367908 2.465604 1.368654 3.758559 2.842173 3.607919 1.457886 0.000000 3.733766 2.468659 2.817270 1.404541 1.364398 3.569769 1.440750 2.472477 0.000000 4.181742 1.327418 4.777756 2.446049 4.133864 6.236590 2.319256 3.663798 2.769521 0.000000 5.057485 2.432498 4.983342 1.328215 3.581548 5.888357 2.727545 4.183517 2.345537 1.467976 0.000000 3.612391 4.130202 1.396113 3.628019 1.387415 1.374142 2.751547 2.358392 2.335839 4.898625 4.681251 0.000000 1.487707 4.342780 2.813329 6.239596 5.149561 5.009586 3.836993 2.497758 4.969424 5.669365 6.510917 4.209423 0.000000 4.994871 6.431331 2.818207 6.090068 3.732894 1.486564 5.085643 4.186838 4.836802 7.341228 7.182290 2.502098 4.823205 0.000000 5.103894 2.425607 6.116489 3.795968 5.626636 7.710493 3.690143 4.890916 4.262240 1.493058 2.572172 6.360117 6.550575 8.768851 0.000000 6.518923 3.784732 6.441061 2.413007 4.794620 7.131802 4.219015 5.675228 3.708104 2.569426 1.491710 6.017648 7.984247 8.496863 2.984925 0.000000 2.468230 5.049866 4.310326 7.357659 6.554284 6.532145 4.909020 3.767650 6.197689 6.344914 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8.334801 9.150726 2.981520 1.106977 9.027537 10.240656 6.449321 8.832822 8.652723 7.801090 9.271717 9.436114 4.046106 2.549627 3.108337 0.000000 7.083655 4.573519 6.694930 2.486934 4.730823 7.019904 4.709035 6.125599 3.877365 3.472796 2.140529 6.037694 8.511818 8.446895 4.101139 1.100147 9.434555 9.369034 6.869954 8.815462 8.815527 6.824876 8.757423 8.754979 5.171625 4.055842 4.056177 1.797429 0.000000 6.876129 4.170007 7.020874 3.189298 5.513587 7.813141 4.745508 6.181699 4.383409 2.893593 2.176829 6.662709 8.334372 9.150831 2.981069 1.106974 9.026994 10.239367 6.448777 8.652404 8.832388 7.801328 9.440703 9.268438 4.045779 3.107367 2.549630 1.777612 1.797456 0.000000 2.751365 4.854015 4.805995 7.364598 6.852542 7.058357 4.978149 4.059334 6.333927 6.095087 7.249240 6.139166 2.194988 6.993459 6.498985 8.622051 1.105838 8.468778 2.624170 3.114630 2.554204 8.009686 6.426617 6.658053 5.730842 7.074559 7.295643 8.779597 9.375325 8.958795 0.000000 2.751355 4.854151 4.806060 7.364623 6.852551 7.058291 4.978213 4.059379 6.333962 6.095213 7.249296 6.139176 2.194986 6.993533 6.499176 8.622049 1.105838 8.467025 2.624170 2.554161 3.114649 8.009710 6.670304 6.415966 5.731220 7.296480 7.073967 8.959405 9.375226 8.779034 1.794032 0.000000 3.425550 5.999755 5.012432 8.284638 7.361007 7.071158 5.848018 4.643348 7.100552 7.319035 8.361424 6.400543 2.179949 6.682596 7.874819 9.804904 1.103702 8.055996 3.681672 2.525020 2.525063 8.081443 6.155099 6.143478 7.155401 8.569761 8.569104 10.107685 10.475195 10.107160 1.785763 1.785760 0.000000 7.024653 8.103162 4.764893 7.185481 4.869721 2.747942 6.744027 6.076463 6.168577 8.863379 8.433007 4.065460 6.989685 2.195749 10.348098 9.587596 8.469312 1.105982 7.968013 6.419367 6.665332 2.607286 3.112818 2.551641 10.609294 10.947402 10.798999 10.339814 9.309654 10.182567 9.114096 8.933405 8.676926 0.000000 7.031990 8.108889 4.770177 7.187833 4.871309 2.747923 6.749161 6.082558 6.171742 8.868299 8.436408 4.068240 6.997606 2.195880 10.353547 9.590305 8.477864 1.106023 7.975503 6.669784 6.430414 2.603059 2.551971 3.112967 10.615502 10.806094 10.950753 10.187436 9.311233 10.340933 8.944463 9.120275 8.685599 1.794044 0.000000 7.016023 8.587286 4.959423 8.127512 5.746956 3.423316 7.256694 6.309578 6.952924 9.522197 9.295817 4.658849 6.655895 2.180235 10.965225 10.570267 8.039639 1.103807 8.025257 6.123951 6.126099 3.662775 2.520406 2.520979 11.083132 11.542950 11.541781 11.221212 10.409782 11.220120 8.661314 8.659743 8.054129 1.785978 1.785880 0.000000 0.5219428 0.2692070 0.1788083 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= 206 206 207 207 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9161 LenP2D= 29219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.44D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.234363541224 -795.355921376197 -0.121557834973 -795.507185090575 -0.151263714378 -795.512401498927 -0.005216408352 -795.560406865517 -0.048005366591 -795.564134261808 -0.003727396291 -795.564309364389 -0.000175102581 -795.564356211127 -0.000046846738 -795.564363851027 -0.000007639900 -795.564551014955 -0.000187163929 -795.564551022961 -0.000000008005 -795.564551271367 -0.000000248406 -795.564551368138 -0.000000096771 -795.564551380953 -0.000000012815 -795.564551382527 -0.000000001574 -795.564551382589 -0.000000000061 -795.564551382614 -0.000000000025 -795.564551383 17 7.918483476284e+02 -4.421567134525e+03 1.549216383858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47604005e-01 1.36012373e+00 -3.80430784e-03 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 7 7 7 7 7 7 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 -0.012923848 0.001870181 -0.000010344 -0.021678394 0.011081467 -0.000023878 0.000601774 -0.004589713 0.000022494 -0.022731239 -0.007789534 0.000017079 -0.011920439 0.000132354 0.000011983 -0.010044765 0.017110520 -0.000128184 -0.000883880 0.000801692 -0.000003297 -0.003021948 -0.005477366 0.000006481 0.003719019 0.001351273 -0.000008817 0.011721131 -0.014210247 0.000035111 0.002637148 0.015714597 -0.000030840 0.020197569 -0.003062948 0.000028135 0.000121087 -0.011003116 0.000043350 0.009376208 0.004488042 0.000030942 0.005784164 0.008362549 -0.000013988 0.007012789 -0.011776345 0.000021312 -0.001132059 0.005530107 -0.000013144 -0.005280109 -0.001495529 -0.000030998 0.004568870 -0.004070714 0.000008880 0.003299024 0.001041379 0.004793142 0.003308597 0.001017473 -0.004807742 0.005048526 -0.000763180 0.000005382 0.000259315 -0.003281724 -0.004649980 0.000321161 -0.003399013 0.004689144 -0.003959431 -0.000437766 -0.000001754 0.004754107 -0.002458544 0.002677384 0.004755564 -0.002463417 -0.002670780 0.004418018 0.002631542 0.002562556 -0.004177993 0.003442159 -0.000007683 0.004417631 0.002627902 -0.002573897 0.002851249 -0.000077093 0.004994620 0.002849882 -0.000094535 -0.004996991 -0.003980739 0.001172215 -0.000003785 0.001532289 -0.002340841 -0.005019544 0.001490789 -0.002398845 0.005038564 -0.003311067 0.002815018 0.000009083 0.022731239 0.006160071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.569665062531 -795.569713380270 -0.000048317740 -795.569677179602 0.000036200669 -795.569728057580 -0.000050877979 -795.569729595810 -0.000001538230 -795.569729695194 -0.000000099384 -795.569729706789 -0.000000011595 -795.569729707649 -0.000000000860 -795.569729707635 0.000000000015 -795.569729707635 0.000000000000 -795.569729708 10 7.917895232153e+02 -4.422265536944e+03 1.549539900455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 -14.022955 -14.012377 -14.011798 -13.994865 -13.986198 -13.972426 -9.991042 -9.982400 -9.963610 -9.950519 -9.946345 -9.939409 -9.935937 -9.929089 -9.899430 -9.896259 -9.894237 -9.890681 -0.921953 -0.888909 -0.874811 -0.834067 -0.816888 -0.788509 -0.728191 -0.694554 -0.687215 -0.660068 -0.641003 -0.593037 -0.585099 -0.572348 -0.563498 -0.548079 -0.509477 -0.483467 -0.477976 -0.454486 -0.434010 -0.424166 -0.414304 -0.410951 -0.405720 -0.402745 -0.380890 -0.379365 -0.362166 -0.353525 -0.348755 -0.346051 -0.342314 -0.339161 -0.337384 -0.337062 -0.333545 -0.327465 -0.310174 -0.304761 -0.267566 -0.251075 -0.244131 -0.240577 -0.204667 -0.202368 -0.177049 -0.174972 -0.087155 -0.045484 -0.012703 0.036342 0.078618 0.081456 0.086666 0.088683 0.094289 0.098454 0.113826 0.119569 0.124411 0.126459 0.127683 0.131277 0.138803 0.148792 0.157370 0.162070 0.165227 0.168562 0.169607 0.181769 0.190604 0.194970 0.195099 0.199230 0.200784 0.209882 0.216136 0.218173 0.227572 0.237190 0.237731 0.246659 0.251639 0.261670 0.267110 0.270046 0.273106 0.275175 0.285212 0.287220 0.289423 0.295540 0.296173 0.307919 0.312997 0.317228 0.323537 0.329164 0.346197 0.346872 0.364938 0.369406 0.369612 0.381667 0.396994 0.399255 0.413110 0.422803 0.428901 0.432317 0.435866 0.454287 0.459942 0.464060 0.478926 0.509941 0.510075 0.513137 0.530484 0.545866 0.552094 0.557348 0.587762 0.606628 0.612727 0.618116 0.640808 0.643954 0.675728 0.679099 0.713767 0.718431 0.730391 0.753674 0.760975 0.766098 0.774577 0.814671 0.834688 0.846127 0.861829 0.875998 0.880499 0.902876 0.909617 0.938980 0.944401 0.971005 0.989029 1.001618 1.007388 1.021374 1.040077 1.051355 1.059765 1.066302 1.071956 1.084074 1.086123 1.099740 1.126564 1.136515 1.145462 1.146988 1.172892 1.191165 1.219900 1.223162 1.245427 1.287605 1.333234 1.353515 1.386026 1.420648 1.448423 1.489281 1.571355 1.588575 22.348915 22.414218 22.482253 22.526163 22.534807 22.604132 22.616064 22.619975 22.623732 22.625576 22.671975 22.711509 31.496694 31.509412 31.531954 31.565053 31.587820 31.601770 22.044908 22.045577 22.045277 22.045228 22.045351 22.045420 15.957395 15.954250 15.954633 15.955941 15.955558 15.951923 15.959518 15.959615 15.956967 15.955462 15.956941 15.955187 1.789521 1.831417 1.901766 2.008021 1.951797 2.073471 1.622795 1.519291 1.499050 1.522714 1.673959 1.575720 1.705872 1.442913 1.619240 1.657573 1.540337 1.566485 1.489785 1.588772 1.599401 0.977605 0.955501 1.487528 0.961350 1.555753 1.024313 1.403971 1.014582 1.309840 1.257102 1.242704 1.225951 1.167524 1.158644 1.298881 1.276761 1.241702 1.156179 1.269599 1.459389 1.959286 1.390731 1.903322 1.952780 1.717078 1.897937 1.703698 1.840242 1.715373 1.917597 2.050121 1.373110 1.227561 1.113270 1.195080 1.160683 1.098942 1.116043 1.096287 1.090381 2.297966 1.139354 1.521765 1.258337 1.056261 1.228379 1.061218 1.099958 1.030046 1.135888 1.639838 1.737246 1.559259 1.278024 1.442204 1.264439 1.374535 0.963757 1.798092 1.714298 1.078620 2.066674 1.478441 1.085637 1.975938 1.403874 1.693617 1.346872 1.602573 1.596598 1.128800 1.992048 1.217109 1.773906 1.547394 2.328419 2.104449 1.846054 2.392560 2.240795 1.287945 1.881285 1.552765 1.310259 2.428156 1.506051 2.766752 2.157452 2.577000 1.393005 2.687128 2.076049 2.601576 1.441638 2.557883 2.655462 3.279285 1.729865 2.303719 2.254361 1.863259 2.615654 3.216475 2.560549 2.125283 3.160627 2.190417 2.122370 2.325372 2.135015 2.244380 2.195758 2.132017 2.053032 2.227661 2.438066 2.083476 2.194585 2.504741 2.473225 2.954616 3.022438 2.782726 3.024810 2.836337 2.559074 3.009871 2.875826 2.769234 2.868954 2.521026 2.742501 2.666922 2.809183 2.660532 2.493782 2.519430 2.647604 2.638782 2.590442 2.583757 2.683245 2.745339 2.556888 2.730042 2.911948 2.751812 2.804453 2.647708 2.727073 2.834080 2.685430 2.723260 3.689127 3.947969 3.890750 4.091683 4.220349 4.175928 57.411813 57.422058 57.400235 57.407642 57.407851 57.401964 57.393697 57.405317 57.386071 57.380471 57.377372 57.390044 80.069734 80.072922 80.069042 80.070047 80.070783 80.068813 7.917895232153D+02 PT1085.600S 2017-12-14T19:35:12.000+01:00 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 N N N N N N 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 -0.367910 -0.009933 -0.097737 0.035838 -0.045985 -0.331538 -0.142824 0.169422 -0.090836 0.082993 0.103321 -0.049117 -0.286403 -0.285538 -0.789833 -0.783442 -0.730681 -0.732607 0.336368 0.228878 0.228912 0.329144 0.224362 0.224671 0.246985 0.226871 0.226911 0.225315 0.264032 0.225296 0.226069 0.226094 0.231232 0.226236 0.225944 0.229490 0.00000 -13.97243 -9.99104 -9.98240 -9.96361 -9.95052 -9.94635 -9.93941 -9.93594 -9.92909 -9.89943 -9.89626 -9.89424 -9.89068 -0.92195 -0.88891 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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 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|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 1.15910 0.83116 0.82067 0.72798 0.98719 0.96406 1.17318 0.13751 0.10273 0.45922 1.15973 0.83031 0.88240 0.76114 0.93759 1.16267 0.82904 -0.11294 0.30248 0.28976 1.15962 0.83043 0.87414 0.73928 1.08487 0.94921 0.93103 0.19156 -0.01231 0.33277 1.15981 0.83019 0.89218 0.77624 0.92133 1.16181 0.82322 -0.15360 0.29099 0.27599 1.15969 0.83036 0.88062 0.73845 0.89750 1.11790 0.93228 -0.11936 0.29584 0.31115 1.15911 0.83119 0.82326 0.70677 0.95276 0.98186 1.18739 0.06477 0.15359 0.46659 1.17421 0.81401 0.75460 0.38408 0.87600 0.90921 0.84502 0.00266 0.14079 0.24400 1.17438 0.81392 0.77719 0.26556 0.92048 0.87114 0.77089 0.10400 -0.04699 0.18456 1.17436 0.81406 0.77419 0.32215 0.88410 0.90035 0.78650 -0.08592 0.29620 0.21510 1.17439 0.81408 0.76332 0.38420 0.88442 0.89495 0.77965 -0.08100 0.07264 0.21411 1.17447 0.81402 0.77052 0.38400 0.89529 0.90323 0.73999 -0.08718 0.08855 0.21449 1.17441 0.81426 0.78059 0.26195 0.88045 0.87115 0.78582 0.06211 0.22018 0.20180 1.17430 0.81434 0.73459 0.60397 0.82585 0.84511 0.96401 0.09012 0.03778 0.21436 1.17431 0.81434 0.73487 0.59700 0.77299 0.89796 0.96279 0.03294 0.09601 0.21495 1.17419 0.81430 0.72483 0.72066 0.89259 0.92417 0.92022 0.17373 0.22516 0.21108 1.17419 0.81428 0.72537 0.72359 0.89247 0.92779 0.91703 0.17066 0.22765 0.20075 1.17422 0.81436 0.72257 0.69924 0.92171 0.86673 0.92576 0.23770 0.13231 0.21936 1.17423 0.81436 0.72250 0.69989 0.89608 0.89222 0.92502 0.18695 0.18662 0.22149 0.48297 0.17609 0.51227 0.25652 0.51227 0.25648 0.49041 0.18089 0.51295 0.26036 0.51290 0.26006 0.50779 0.24794 0.50705 0.26604 0.50705 0.26603 0.50660 0.27009 0.50630 0.23076 0.50660 0.27011 0.50937 0.26790 0.50937 0.26790 0.50912 0.26305 0.50942 0.26797 0.50944 0.26824 0.50933 0.26452 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 N N N N N N 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 -0.362805 -0.042177 -0.080611 0.021839 -0.044447 -0.327296 -0.144587 0.164862 -0.081094 0.099230 0.102626 -0.052721 -0.304443 -0.298163 -0.780930 -0.773789 -0.713964 -0.719357 0.340933 0.231210 0.231250 0.328698 0.226695 0.227043 0.244269 0.226903 0.226921 0.223317 0.262938 0.223291 0.222724 0.222721 0.227826 0.222618 0.222320 0.226149 0.00000 -2.60740198e-01 1.38756881e+00 -3.30561341e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6627 3.5268 -0.0084 3.5886 -81.5860 -103.7321 -108.5306 3.3943 0.0021 -0.0383 16.3636 -5.7825 -10.5810 3.3943 0.0021 -0.0383 22.3527 42.5548 2.3902 -29.1280 -33.6181 0.6657 7.8272 -3.9889 0.6524 0.0667 -4707.2708 -2621.7827 -148.5448 22.9395 -1.2022 -7.9683 1.8278 -1.2087 2.6467 -1239.6633 -890.9469 -486.9211 0.8158 -0.2349 -6.4514 0 -795.5697297 5.711E-9 2.684E-4 12.1659089,-4.2991768,-7.8667321,2.5235962,0.0015289,-0.0284957 C01 [X(C12H18N6)] -0.2607402 1.3875688 -0.0033056 @ 0.000782689 -0.000015914 0.000001296 -0.000726807 0.000026416 0.000001090 0.000257594 0.000772688 -0.000001521 -0.000734098 -0.000021005 -0.000000083 -0.000341993 0.000287748 -0.000000211 0.000290931 -0.000411702 -0.000004688 0.000735206 0.000577094 -0.000001203 -0.000688466 -0.000272096 -0.000000751 0.000538509 -0.000477531 0.000003489 0.000341940 -0.000726846 -0.000000502 0.000682857 0.000637498 -0.000006026 0.000101935 -0.000852102 -0.000000044 0.000002111 0.000269013 -0.000001095 -0.000175408 -0.000069813 -0.000003034 -0.000197536 -0.000193073 0.000000522 -0.000242761 0.000362061 0.000000639 0.000007693 -0.000174093 0.000002610 0.000094823 0.000021022 -0.000000407 -0.000227410 0.000136671 -0.000000481 -0.000083188 -0.000012760 -0.000063845 -0.000082763 -0.000012767 0.000064795 -0.000179114 0.000101333 0.000003860 0.000010066 0.000062386 0.000054816 0.000012746 0.000062895 -0.000050928 0.000153490 0.000024089 0.000000168 -0.000094076 0.000117365 -0.000029474 -0.000094621 0.000116793 0.000030062 -0.000102997 -0.000130082 -0.000022363 0.000153646 -0.000091874 -0.000000109 -0.000103490 -0.000129335 0.000023512 -0.000053351 0.000025275 -0.000100087 -0.000052501 0.000025742 0.000099937 0.000051274 -0.000039210 -0.000000341 -0.000049262 0.000028925 0.000100517 -0.000051341 0.000026764 -0.000100772 0.000063674 -0.000051573 0.000000650 228.1685999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,7,8,9,12,1,6,2,4,3,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:36NN2N2N2N2NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s2;s4s10;s3s5s6;s1;s6;s10;s11;s13;s14;s1;s13;s13;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000233138 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,7,8,9,12,1,6,2,4,3,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:36NN2N2N2N2NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s2;s4s10;s3s5s6;s1;s6;s10;s11;s13;s14;s1;s13;s13;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30974.inp" -scrdir="/scratch/" chk=000233138-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 000233138 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 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 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 (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| 0.000859 0.000267 0.016395 0.004644 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.540953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.3663632432 216 504 216 66 66 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 36 36 36 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 0 228.1685999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,7,8,9,12,1,6,2,4,3,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:36NN2N2N2N2NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s2;s4s10;s3s5s6;s1;s6;s10;s11;s13;s14;s1;s13;s13;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.784515 0.000000 2.360458 3.686674 0.000000 4.859421 2.863301 4.210857 0.000000 4.198940 3.721624 2.482095 2.380721 0.000000 4.704014 5.467218 2.344495 4.704355 2.324186 0.000000 2.422536 1.371656 2.451434 2.438774 2.459545 4.095898 0.000000 1.363175 2.447634 1.355387 3.747673 2.836115 3.565965 1.458054 0.000000 3.711996 2.471970 2.819247 1.391672 1.371623 3.558076 1.439326 2.472415 0.000000 4.139110 1.355153 4.782875 2.463759 4.156048 6.231162 2.331630 3.673533 2.784604 0.000000 5.002208 2.433442 4.977459 1.353388 3.599951 5.886291 2.717257 4.173940 2.348804 1.453609 0.000000 3.597141 4.094244 1.389354 3.600962 1.371155 1.373013 2.722884 2.329769 2.317696 4.888290 4.665797 0.000000 1.469284 4.249663 2.869319 6.215231 5.181122 5.055893 3.810618 2.499106 4.971222 5.604811 6.453830 4.257127 0.000000 5.015970 6.410027 2.820062 6.074517 3.719284 1.469185 5.076481 4.175368 4.832846 7.347667 7.181624 2.517024 4.932460 0.000000 5.056427 2.459467 6.127946 3.841789 5.666896 7.717492 3.713972 4.906685 4.295401 1.510862 2.590965 6.362335 6.458484 8.785527 0.000000 6.485428 3.813454 6.453905 2.442992 4.823315 7.147257 4.230169 5.686812 3.723441 2.575531 1.512941 6.018172 7.945499 8.510662 3.018337 0.000000 2.470437 4.923682 4.375340 7.305588 6.579895 6.592971 4.868483 3.777404 6.182299 6.231099 7.309051 5.753625 1.537563 6.428811 6.771668 8.735480 0.000000 6.553959 7.831709 4.330099 7.138501 4.763080 2.467352 6.473418 5.680645 6.025355 8.676902 8.348443 3.788934 6.421525 1.538033 10.149150 9.575641 7.890260 0.000000 1.025530 2.328071 3.252696 4.873989 4.711532 5.563453 2.515664 2.024519 3.943003 3.637367 4.733834 4.354283 2.182734 5.993282 4.311043 6.141423 2.597264 7.528847 0.000000 2.110999 4.760943 2.835225 6.462704 5.202188 4.792591 4.162505 2.799489 5.170863 6.090532 6.823871 4.164138 1.107239 4.519434 7.027091 8.320448 2.190700 5.951493 2.902463 0.000000 2.110985 4.760779 2.835060 6.462632 5.202122 4.792630 4.162390 2.799379 5.170773 6.090381 6.823777 4.164066 1.107234 4.519267 7.026899 8.320416 2.190731 5.953904 2.902452 1.770944 0.000000 5.581190 5.978526 3.251051 4.707130 2.422716 1.021501 4.623202 4.354918 3.786292 6.561826 5.993681 2.029737 6.039882 2.171260 8.071168 7.108353 7.573687 2.577808 6.378338 5.786020 5.785931 0.000000 4.751216 6.383828 2.790616 6.347808 4.090063 2.115295 5.112023 4.077014 5.058226 7.402526 7.367152 2.827770 4.518686 1.107111 8.788927 8.741888 5.962142 2.187742 5.741442 4.277359 3.891645 2.893780 0.000000 4.740442 6.376206 2.781455 6.344456 4.087491 2.114763 5.104856 4.067768 5.053763 7.396157 7.362633 2.823256 4.506825 1.107001 8.782078 8.738224 5.950441 2.187844 5.731058 3.880967 4.264483 2.896887 1.771633 0.000000 4.676894 2.518627 6.143162 4.607258 6.123628 7.983431 3.887977 4.828850 4.781183 2.143959 3.486074 6.610504 5.974493 8.911520 1.101399 4.101642 6.064540 10.347467 3.792036 6.605999 6.605666 8.458962 8.833055 8.825273 0.000000 5.782457 3.205341 6.776689 4.201575 6.160706 8.264929 4.373403 5.596199 4.812198 2.178209 2.919035 6.934198 7.174273 9.373883 1.107036 2.992107 7.474145 10.703076 5.050244 7.832653 7.629023 8.561892 9.315670 9.476662 1.794091 0.000000 5.781954 3.205097 6.776549 4.201865 6.160838 8.264923 4.373257 5.595927 4.812303 2.178236 2.919360 6.934200 7.173752 9.373907 1.107043 2.992561 7.473478 10.701750 5.049621 7.628691 7.832054 8.562065 9.483701 9.309729 1.794070 1.776619 0.000000 6.876571 4.170372 7.020989 3.189155 5.513470 7.813097 4.745739 6.181968 4.383399 2.893930 2.176869 6.662690 8.334800 9.150726 2.981519 1.106977 9.027536 10.240656 6.449321 8.832822 8.652723 7.801089 9.271717 9.436114 4.046106 2.549626 3.108337 0.000000 7.083656 4.573519 6.694930 2.486935 4.730823 7.019904 4.709034 6.125599 3.877365 3.472796 2.140529 6.037694 8.511818 8.446895 4.101140 1.100147 9.434556 9.369034 6.869954 8.815463 8.815528 6.824876 8.757423 8.754979 5.171626 4.055842 4.056177 1.797429 0.000000 6.876129 4.170006 7.020874 3.189299 5.513587 7.813142 4.745508 6.181699 4.383410 2.893592 2.176829 6.662709 8.334372 9.150831 2.981069 1.106974 9.026994 10.239367 6.448777 8.652404 8.832388 7.801328 9.440704 9.268439 4.045778 3.107366 2.549630 1.777612 1.797457 0.000000 2.751365 4.854015 4.805996 7.364598 6.852542 7.058357 4.978149 4.059333 6.333927 6.095088 7.249241 6.139165 2.194988 6.993458 6.498984 8.622052 1.105838 8.468779 2.624170 3.114630 2.554204 8.009685 6.426616 6.658053 5.730842 7.074559 7.295643 8.779596 9.375326 8.958794 0.000000 2.751355 4.854151 4.806060 7.364623 6.852552 7.058291 4.978214 4.059379 6.333962 6.095214 7.249296 6.139176 2.194986 6.993533 6.499175 8.622049 1.105839 8.467026 2.624170 2.554161 3.114649 8.009709 6.670304 6.415966 5.731220 7.296479 7.073967 8.959405 9.375227 8.779034 1.794033 0.000000 3.425550 5.999755 5.012432 8.284638 7.361007 7.071158 5.848018 4.643348 7.100552 7.319036 8.361424 6.400543 2.179949 6.682596 7.874818 9.804904 1.103701 8.055997 3.681671 2.525020 2.525063 8.081443 6.155098 6.143478 7.155401 8.569760 8.569103 10.107684 10.475196 10.107159 1.785763 1.785760 0.000000 7.024653 8.103162 4.764893 7.185481 4.869722 2.747942 6.744027 6.076463 6.168577 8.863379 8.433008 4.065460 6.989685 2.195748 10.348098 9.587596 8.469312 1.105982 7.968012 6.419367 6.665332 2.607286 3.112818 2.551641 10.609295 10.947402 10.798999 10.339814 9.309654 10.182568 9.114096 8.933405 8.676925 0.000000 7.031990 8.108888 4.770176 7.187832 4.871309 2.747922 6.749160 6.082558 6.171741 8.868299 8.436408 4.068239 6.997606 2.195879 10.353546 9.590304 8.477864 1.106022 7.975502 6.669784 6.430414 2.603059 2.551971 3.112967 10.615502 10.806093 10.950753 10.187435 9.311233 10.340933 8.944463 9.120275 8.685599 1.794043 0.000000 7.016023 8.587286 4.959423 8.127512 5.746956 3.423316 7.256694 6.309578 6.952924 9.522198 9.295817 4.658849 6.655896 2.180235 10.965224 10.570267 8.039639 1.103806 8.025257 6.123951 6.126100 3.662775 2.520406 2.520979 11.083132 11.542949 11.541781 11.221211 10.409782 11.220120 8.661314 8.659743 8.054129 1.785977 1.785879 0.000000 C12H18N6 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 0 228.1685999999999 AuxInfo=1/0/N:17,18,15,16,13,14,10,11,7,8,9,12,1,6,2,4,3,5/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2/rA:36NN2N2N2N2NC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s1s3s7;s4s5s7;s2;s4s10;s3s5s6;s1;s6;s10;s11;s13;s14;s1;s13;s13;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5219427 0.2692070 0.1788082 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= 10440 NPrTT= 53082 LenC2= 9161 LenP2D= 29219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.44D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.247762677298 -795.365609497730 -0.117846820432 -795.509475561533 -0.143866063803 -795.513120304358 -0.003644742826 -795.565207089114 -0.052086784755 -795.569316279916 -0.004109190802 -795.569571188321 -0.000254908405 -795.569629727370 -0.000058539049 -795.569639444863 -0.000009717493 -795.569717674854 -0.000078229991 -795.569717511553 0.000000163301 -795.569717940260 -0.000000428707 -795.569717989767 -0.000000049507 -795.569718006157 -0.000000016390 -795.569718007239 -0.000000001082 -795.569718007277 -0.000000000037 -795.569718007301 -0.000000000025 -795.569718007275 0.000000000026 -795.569718007 18 7.917896353774e+02 -4.422265829014e+03 1.549540112386e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754458. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 7.99D+02 1.65D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 2.45D+02 2.37D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 7.78D-01 7.02D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 3.54D-04 2.00D-03. 65 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 3.01D-08 2.11D-05. 14 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 4.48D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.18D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.609 0.149 199.349 -0.059 0.017 95.905 543.079 -7.174 389.078 -0.169 0.074 156.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2332.100S 2017-12-14T19:45:11.000+01:00 -14.02295 -14.01237 -14.01180 -13.99486 -13.98619 -13.97242 -9.99104 -9.98240 -9.96361 -9.95052 -9.94634 -9.93940 -9.93594 -9.92909 -9.89943 -9.89626 -9.89424 -9.89068 -0.92195 -0.88891 -0.87481 -0.83407 -0.81689 -0.78851 -0.72819 -0.69455 -0.68722 -0.66007 -0.64100 -0.59304 -0.58510 -0.57235 -0.56350 -0.54808 -0.50948 -0.48346 -0.47797 -0.45448 -0.43401 -0.42417 -0.41431 -0.41095 -0.40572 -0.40274 -0.38089 -0.37936 -0.36216 -0.35352 -0.34875 -0.34605 -0.34231 -0.33916 -0.33738 -0.33706 -0.33355 -0.32747 -0.31017 -0.30476 -0.26756 -0.25107 -0.24413 -0.24057 -0.20466 -0.20237 -0.17705 -0.17497 -0.08715 -0.04548 -0.01270 0.03634 0.07862 0.08146 0.08667 0.08868 0.09429 0.09847 0.11383 0.11957 0.12441 0.12646 0.12769 0.13128 0.13880 0.14879 0.15737 0.16207 0.16523 0.16856 0.16961 0.18178 0.19061 0.19497 0.19510 0.19923 0.20078 0.20988 0.21614 0.21818 0.22757 0.23719 0.23774 0.24667 0.25164 0.26168 0.26711 0.27005 0.27310 0.27518 0.28521 0.28722 0.28942 0.29554 0.29617 0.30792 0.31300 0.31723 0.32354 0.32917 0.34620 0.34688 0.36494 0.36941 0.36961 0.38167 0.39700 0.39926 0.41312 0.42280 0.42891 0.43233 0.43588 0.45429 0.45994 0.46406 0.47892 0.50994 0.51008 0.51314 0.53049 0.54587 0.55210 0.55736 0.58777 0.60664 0.61273 0.61812 0.64081 0.64396 0.67573 0.67910 0.71377 0.71844 0.73040 0.75369 0.76097 0.76610 0.77458 0.81467 0.83469 0.84613 0.86183 0.87599 0.88050 0.90287 0.90961 0.93898 0.94440 0.97101 0.98903 1.00162 1.00739 1.02138 1.04008 1.05136 1.05976 1.06630 1.07195 1.08407 1.08612 1.09974 1.12657 1.13652 1.14546 1.14699 1.17288 1.19117 1.21990 1.22316 1.24543 1.28761 1.33323 1.35352 1.38603 1.42065 1.44843 1.48928 1.57137 1.58858 22.34892 22.41422 22.48226 22.52616 22.53480 22.60413 22.61606 22.61998 22.62373 22.62557 22.67198 22.71151 31.49670 31.50942 31.53196 31.56506 31.58783 31.60177 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 N N N N N N 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 -0.362787 -0.042175 -0.080620 0.021829 -0.044461 -0.327310 -0.144567 0.164824 -0.081080 0.099229 0.102611 -0.052701 -0.304433 -0.298158 -0.780907 -0.773776 -0.713962 -0.719357 0.340923 0.231206 0.231247 0.328697 0.226695 0.227043 0.244261 0.226900 0.226917 0.223316 0.262937 0.223291 0.222724 0.222721 0.227829 0.222622 0.222324 0.226150 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 N N N N N N C C C C C C C C C C C C -0.021864 -0.042175 -0.080620 0.021829 -0.044461 0.001387 -0.144567 0.164824 -0.081080 0.099229 0.102611 -0.052701 0.158019 0.155580 -0.082829 -0.064231 -0.040688 -0.048262 0.00000 2.34835143e-01 1.39230240e+00 5.21167111e-04 2.94608854e+02 1.48713520e-01 1.99349267e+02 -5.94938786e-02 1.70220495e-02 9.59051673e+01 -18.5839 -0.0010 -0.0008 -0.0005 2.9174 5.6445 8.7180 23.4275 50.7802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.5951 23.2329 50.7687 71.1505 79.3775 96.2003 104.5528 109.1698 144.0775 171.1424 199.2601 208.4524 241.7655 257.3782 258.9927 277.7742 294.3586 296.8078 298.5630 345.2442 374.0719 398.0530 477.1954 486.5490 527.3343 545.2991 562.1347 609.6561 621.2267 636.7359 689.7106 697.3100 732.4468 737.6261 741.6023 794.0832 794.5762 812.5632 817.0470 901.3367 913.8032 969.0927 1005.8399 1022.9370 1028.8691 1050.1786 1053.9021 1065.8990 1116.9802 1144.0104 1144.7423 1153.4998 1169.5633 1178.6974 1235.5754 1256.7096 1260.8865 1283.0524 1288.9903 1337.5258 1340.9107 1360.0590 1374.1272 1385.2688 1397.2885 1397.6360 1398.8441 1417.3335 1429.3959 1443.9161 1453.6968 1459.3540 1473.1047 1476.2788 1476.8922 1477.1517 1479.4787 1481.9315 1496.0148 1498.7768 1516.6286 1537.0861 1559.8026 1587.0052 2973.7317 2977.6348 2981.9492 2983.1773 2983.6643 2985.4233 3022.9658 3024.7536 3046.0028 3051.6274 3076.9278 3078.6875 3090.9258 3092.8022 3107.4443 3122.0159 3498.9772 3560.8841 2.1233 2.2610 3.2791 2.9347 3.3694 1.3001 1.7024 3.6194 2.3842 1.3358 2.5641 3.2773 3.7278 1.5352 1.2834 2.9586 4.4271 3.1148 3.2560 3.8431 4.7821 3.5489 9.2268 6.3896 4.4458 1.1451 5.3992 8.5510 3.0186 1.2863 6.3839 6.7302 7.0936 7.6836 4.3647 1.1133 1.1035 6.1082 10.3908 2.2466 1.8669 1.8210 1.9845 1.4069 2.9883 3.4128 1.6688 2.6185 3.9481 1.5275 1.5216 3.1947 4.0254 3.2568 3.2780 1.1014 1.0996 2.8651 4.2066 1.5907 2.5149 2.6408 4.3972 1.3232 1.2457 1.2394 1.2661 2.6269 2.3708 1.2485 2.2515 1.0474 1.0457 1.3447 1.0401 1.0404 1.0619 1.0911 1.0993 1.0789 3.5046 4.7228 5.5825 7.3429 1.0383 1.0388 1.0395 1.0559 1.0397 1.0560 1.1036 1.1034 1.0969 1.0965 1.1011 1.1010 1.0985 1.0986 1.0978 1.0979 1.0769 1.0770 0.0004 0.0007 0.0050 0.0088 0.0125 0.0071 0.0110 0.0254 0.0292 0.0231 0.0600 0.0839 0.1284 0.0599 0.0507 0.1345 0.2260 0.1617 0.1710 0.2699 0.3943 0.3313 1.2379 0.8912 0.7284 0.2006 1.0052 1.8726 0.6864 0.3073 1.7892 1.9281 2.2422 2.4631 1.4143 0.4136 0.4105 2.3762 4.0869 1.0754 0.9185 1.0076 1.1829 0.8674 1.8638 2.2176 1.0921 1.7528 2.9022 1.1779 1.1748 2.5045 3.2442 2.6659 2.9485 1.0249 1.0300 2.7789 4.1180 1.6767 2.6642 2.8780 4.8920 1.4960 1.4329 1.4264 1.4597 3.1091 2.8540 1.5337 2.8034 1.3143 1.3370 1.7267 1.3366 1.3375 1.3694 1.4118 1.4495 1.4280 4.7495 6.5743 8.0023 10.8963 5.4096 5.4267 5.4461 5.5363 5.4531 5.5454 5.9418 5.9477 5.9961 6.0163 6.1419 6.1487 6.1835 6.1913 6.2460 6.3048 7.7681 8.0458 0.0009 0.1402 2.2278 5.8097 0.5007 0.3491 0.2425 1.1378 0.2338 0.7069 0.6234 2.7292 0.0494 0.0030 0.0327 0.2121 3.1694 1.0277 1.6073 10.1831 2.2188 0.8610 8.3588 5.0976 2.3581 98.0265 4.9611 0.5240 7.0415 63.7578 12.3973 0.1885 2.0384 21.5427 0.0548 0.0468 9.1510 7.2271 7.5348 11.5407 1.5061 23.9435 1.7551 7.4157 14.0679 2.1278 0.0354 2.7590 0.3985 0.2734 3.3933 0.2779 13.1225 51.3487 10.8509 0.0762 0.0179 93.7752 0.5979 21.4283 19.1135 208.3641 49.1738 16.7563 47.6517 11.2377 29.3268 19.1733 115.0305 59.2828 45.1406 0.1182 36.9442 61.2325 8.7889 15.5508 29.9201 42.3647 79.2909 14.4949 227.5448 194.4998 950.0088 397.6753 42.4970 22.4677 39.2854 10.6084 42.3391 42.6505 13.3104 15.1923 25.3514 13.3327 47.8389 53.6110 32.6735 36.1933 12.4805 8.0118 52.6029 81.5963 7 7 7 7 7 7 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 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 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