Gaussian 09 GINC-KIMIK2072 CBGUSER 000211016 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:9,10,18,17,16,11,13,12,8,15,14,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.2,12.3,13.3,16.1/rA:38ONN1CCC3C3CCCCC3C3C2CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s5;s8;s6;s7;s3s4;s2s11;s12;s13s16;s2;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18670.inp" -scrdir="/scratch/" chk=000211016.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211016 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 18 18 4 5 15 18 35 14 6 8 14 7 9 10 7 12 13 11 19 20 21 22 23 24 25 26 15 27 28 16 29 17 30 31 32 17 33 34 36 37 38 1.4533 1.4838 1.4967 1.4894 1.0266 1.1533 1.5195 1.5363 1.4804 1.5188 1.5203 1.5211 1.4121 1.3853 1.3856 1.5318 1.1072 1.1105 1.0943 1.0996 1.0976 1.0989 1.0942 1.0986 1.536 1.1139 1.1072 1.4069 1.088 1.407 1.0876 1.1113 1.1133 1.3956 1.0895 1.0898 1.1025 1.0999 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 15 18 1 1 1 6 6 8 1 1 1 7 7 9 4 4 7 5 5 6 4 4 4 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 8 8 8 15 15 27 6 6 16 7 7 17 2 2 2 11 11 31 12 12 17 13 13 16 2 2 2 36 36 37 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 18 35 35 6 8 14 8 14 14 7 9 10 9 10 10 7 12 12 6 13 13 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 16 29 29 17 30 30 11 31 32 31 32 32 17 33 33 16 34 34 36 37 38 37 38 38 111.4426 111.4934 109.6178 108.954 105.085 107.8201 106.7833 114.0612 110.6177 111.9363 103.9177 104.9741 106.3809 113.6876 112.837 113.8877 109.1904 129.5877 121.2218 109.8365 129.4752 120.6879 111.875 109.5816 108.3141 110.8389 109.6171 106.435 111.9367 110.5499 111.396 108.0726 108.2367 106.4292 110.7024 112.0358 111.4022 108.1158 106.3501 107.9994 111.0324 109.3245 110.4383 109.9801 110.503 105.4086 118.1257 121.3465 120.527 118.3241 121.1186 120.5573 109.2808 113.2508 107.2636 110.1943 110.0746 106.6873 120.7658 119.3341 119.9 120.8742 119.314 119.8117 109.493 115.171 108.4497 108.1708 106.8811 108.3633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 3 3 14 14 4 4 2 2 -1 -2 179.9864 estimate D2E/DX2|estimate D2E/DX2 180.5169 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 5 5 5 4 4 4 18 18 18 35 35 35 15 15 15 35 35 35 1 1 8 8 14 14 1 1 1 6 6 6 14 14 14 1 1 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 9 9 9 4 4 12 12 4 4 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 8 8 8 27 27 27 28 28 28 6 6 29 29 7 7 30 30 12 12 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 4 4 4 5 5 5 15 15 15 15 15 15 18 18 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 8 14 7 9 10 11 31 32 11 31 32 36 37 38 36 37 38 7 12 7 12 7 12 11 19 20 11 19 20 11 19 20 6 13 6 13 6 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 5 13 5 13 16 29 16 29 17 30 17 30 15 27 28 15 27 28 15 27 28 2 31 32 2 31 32 2 31 32 17 33 17 33 16 34 16 34 13 34 13 34 7.1329 129.151 -110.3974 -7.3128 -126.9646 112.0021 171.6847 48.4313 -69.0071 50.9575 -72.2959 170.2657 62.5745 -59.5575 178.8591 -176.3105 61.5574 -60.026 -4.0372 176.0045 -121.907 58.1347 110.8562 -69.1021 54.1868 177.5327 -66.7421 170.4766 -66.1775 49.5478 -62.9706 60.3752 176.1005 4.5804 -175.6877 118.1211 -62.147 -110.2302 69.5018 -173.5474 -53.0073 65.1108 73.5461 -165.9138 -47.7956 -57.5877 62.9524 -178.9295 55.0356 175.8034 -63.0862 168.3526 -70.8796 50.2308 -60.098 60.6698 -178.2198 -0.4127 179.8279 179.5496 -0.2097 -179.7934 0.5246 0.2527 -179.4293 -179.6839 0.2385 0.0229 179.9453 -178.3677 -56.8488 58.6925 58.9995 -179.4816 -63.9404 -58.1976 63.3213 178.8626 174.1003 -60.8509 56.5467 52.9661 178.0149 -64.5875 -62.9972 62.0517 179.4492 -0.1176 -179.9598 179.5671 -0.2751 0.111 179.9909 -179.8119 0.068 -0.0642 -179.9435 179.7771 -0.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9896 LenP2D= 32086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.55D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00301 0.00335 0.00363 0.00408 0.00439 0.00494 0.00505 0.01109 0.01364 0.01535 0.01616 0.02044 0.02079 0.02081 0.02141 0.02166 0.02184 0.03490 0.03609 0.04146 0.04416 0.04798 0.04821 0.05357 0.05558 0.05643 0.05688 0.05739 0.05773 0.05888 0.06735 0.06891 0.06972 0.07298 0.07709 0.08163 0.08447 0.09020 0.09511 0.11820 0.12080 0.12315 0.12629 0.12682 0.13434 0.15218 0.15575 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16042 0.16085 0.16101 0.16183 0.19667 0.21793 0.21933 0.22001 0.22107 0.22564 0.22773 0.23834 0.24594 0.27411 0.28451 0.28932 0.29184 0.29918 0.30213 0.30481 0.31923 0.32242 0.32370 0.32483 0.32693 0.32905 0.32917 0.33138 0.33394 0.33436 0.33591 0.33727 0.33767 0.33832 0.33918 0.34264 0.34330 0.34373 0.34848 0.34900 0.35035 0.35088 0.35812 0.36940 0.40551 0.41642 0.43177 0.44092 0.45601 0.46932 0.48078 1.24226 RFO step: Lambda=-2.88601994D-07. 1 2 3 0.00136461 0.00000149 0.00000000 0.00000110 0.00000091 0.00000091 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 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 2.81638 2.86700 2.78696 2.78365 1.94381 2.25535 2.89439 2.92783 2.82486 2.88114 2.90476 2.91913 2.66639 2.65843 2.66109 2.91388 2.09559 2.09111 2.08882 2.08566 2.08403 2.08569 2.08963 2.08540 2.91169 2.08615 2.09769 2.67497 2.07045 2.67589 2.07087 2.12275 2.09643 2.67686 2.06983 2.07032 2.09072 2.11447 2.08719 1.92322 2.00433 1.94573 1.96054 1.81409 1.89154 1.90293 1.99463 1.92436 1.93084 1.79456 1.84936 1.89716 1.99126 1.95836 1.95971 1.91360 2.25069 2.11889 1.93319 2.25059 2.09925 1.98424 1.89130 1.86038 1.92294 1.92498 1.87594 1.93008 1.91765 1.93110 1.89063 1.89889 1.89460 1.91776 1.93007 1.93456 1.89570 1.89263 1.89217 1.95065 1.91676 1.91114 1.90821 1.90744 1.86775 2.06721 2.11396 2.10200 2.07437 2.10948 2.09933 1.93478 1.96819 1.88369 1.90743 1.91114 1.85630 2.10186 2.09131 2.09001 2.10473 2.09065 2.08781 1.91170 1.99776 1.91522 1.87321 1.87527 1.88650 3.14364 3.14247 0.27406 2.40224 -1.77810 -0.28312 -2.37809 1.79543 -3.12965 1.00845 -1.03676 0.89846 -1.24663 2.99134 1.11660 -0.98772 -3.11192 -2.91886 1.26000 -0.86420 -0.15476 2.99208 -2.21300 0.93384 1.88248 -1.25387 1.03418 -3.10480 -1.09039 3.04768 -1.09130 0.92311 -1.05121 1.09299 3.10740 0.18230 -2.97837 2.17629 -0.98438 -1.85306 1.26946 -3.10876 -1.02256 1.06921 1.21308 -2.98391 -0.89214 -1.04008 1.04612 3.13789 1.05495 -3.13568 -1.03663 3.02768 -1.16296 0.93609 -0.98533 1.10722 -3.07692 -0.02002 3.13875 3.11679 -0.00762 -3.13524 0.01091 0.01215 -3.12489 -3.12270 0.02086 -0.00177 -3.14139 -3.12070 -0.99974 1.04636 1.03575 -3.12648 -1.08038 -1.03243 1.08853 3.13463 -3.12183 -0.94198 1.08494 1.03547 -3.06786 -1.04094 -1.00356 1.17629 -3.07997 -0.00746 3.13723 3.12961 -0.00889 0.00633 -3.13784 -3.13722 0.00179 -0.00169 -3.14070 3.13681 -0.00221 -0.00005 0.00002 0.00012 0.00008 -0.00001 0.00013 -0.00001 0.00011 0.00011 -0.00006 0.00007 0.00006 -0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00003 0.00000 -0.00006 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00007 -0.00004 0.00000 0.00001 -0.00006 0.00003 0.00004 0.00005 -0.00002 -0.00003 -0.00005 0.00003 0.00003 0.00003 0.00001 -0.00005 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 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-0.00006 0.00005 -0.00035 0.00001 -0.00005 0.00006 0.00021 0.00014 0.00055 -0.00013 -0.00004 0.00013 0.00022 0.00000 -0.00007 -0.00002 0.00013 -0.00007 0.00003 0.00173 0.00153 0.00163 0.00035 0.00053 0.00037 -0.00132 -0.00114 -0.00130 0.00009 -0.00017 -0.00003 -0.00030 0.00033 0.00006 0.00228 0.00204 0.00215 0.00223 0.00199 0.00210 0.00181 0.00157 0.00168 0.00000 0.00016 0.00001 0.00017 -0.00028 -0.00012 0.00086 0.00073 0.00077 0.00101 0.00088 0.00092 0.00121 0.00108 0.00112 -0.00016 -0.00036 -0.00043 -0.00023 -0.00044 -0.00051 -0.00033 -0.00054 -0.00060 -0.00007 -0.00021 0.00018 0.00003 0.00026 0.00032 -0.00003 0.00002 -0.00019 -0.00011 -0.00001 0.00007 -0.00063 -0.00094 -0.00074 -0.00047 -0.00079 -0.00059 -0.00044 -0.00076 -0.00056 -0.00083 -0.00082 -0.00047 -0.00057 -0.00055 -0.00020 -0.00075 -0.00074 -0.00039 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00003 -0.00008 -0.00005 0.00000 -0.00003 -0.00001 -0.00004 2.81612 2.86693 2.78743 2.78396 1.94387 2.25543 2.89441 2.92807 2.82520 2.88108 2.90491 2.91929 2.66642 2.65837 2.66107 2.91401 2.09556 2.09112 2.08883 2.08559 2.08391 2.08563 2.08963 2.08525 2.91174 2.08607 2.09762 2.67499 2.07040 2.67590 2.07083 2.12265 2.09637 2.67679 2.06982 2.07030 2.09068 2.11440 2.08711 1.92354 2.00379 1.94518 1.96011 1.81390 1.89167 1.90334 1.99481 1.92406 1.93065 1.79435 1.84943 1.89752 1.99138 1.95829 1.95947 1.91365 2.25061 2.11891 1.93323 2.25059 2.09922 1.98413 1.89132 1.86054 1.92280 1.92504 1.87595 1.93006 1.91747 1.93111 1.89063 1.89897 1.89472 1.91766 1.92983 1.93472 1.89570 1.89283 1.89216 1.95068 1.91665 1.91115 1.90801 1.90751 1.86796 2.06720 2.11403 2.10194 2.07438 2.10956 2.09924 1.93475 1.96809 1.88336 1.90765 1.91124 1.85644 2.10187 2.09125 2.09006 2.10473 2.09059 2.08786 1.91135 1.99777 1.91518 1.87327 1.87548 1.88664 3.14419 3.14234 0.27402 2.40237 -1.77788 -0.28312 -2.37816 1.79541 -3.12952 1.00838 -1.03673 0.90018 -1.24510 2.99297 1.11695 -0.98719 -3.11155 -2.92018 1.25886 -0.86550 -0.15467 2.99191 -2.21303 0.93355 1.88280 -1.25381 1.03646 -3.10276 -1.08824 3.04991 -1.08932 0.92521 -1.04940 1.09456 3.10908 0.18230 -2.97821 2.17629 -0.98422 -1.85334 1.26934 -3.10790 -1.02183 1.06998 1.21409 -2.98302 -0.89122 -1.03887 1.04720 3.13901 1.05479 -3.13605 -1.03707 3.02744 -1.16340 0.93558 -0.98566 1.10668 -3.07752 -0.02009 3.13854 3.11696 -0.00760 -3.13498 0.01123 0.01211 -3.12487 -3.12289 0.02076 -0.00178 -3.14132 -3.12133 -1.00069 1.04562 1.03528 -3.12727 -1.08097 -1.03287 1.08777 3.13407 -3.12266 -0.94280 1.08447 1.03490 -3.06842 -1.04115 -1.00431 1.17555 -3.08036 -0.00744 3.13726 3.12957 -0.00891 0.00633 -3.13781 -3.13730 0.00174 -0.00169 -3.14074 3.13679 -0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000027 0.006016 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.073096e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 18 18 4 5 15 18 35 14 6 8 14 7 9 10 7 12 13 11 19 20 21 22 23 24 25 26 15 27 28 16 29 17 30 31 32 17 33 34 36 37 38 1.4904 1.5171 1.4748 1.473 1.0286 1.1935 1.5316 1.5493 1.4949 1.5246 1.5371 1.5447 1.411 1.4068 1.4082 1.542 1.1089 1.1066 1.1054 1.1037 1.1028 1.1037 1.1058 1.1035 1.5408 1.1039 1.1101 1.4155 1.0956 1.416 1.0959 1.1233 1.1094 1.4165 1.0953 1.0956 1.1064 1.1189 1.1045 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 15 15 18 1 1 1 6 6 8 1 1 1 7 7 9 4 4 7 5 5 6 4 4 4 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 8 8 8 15 15 27 6 6 16 7 7 17 2 2 2 11 11 31 12 12 17 13 13 16 2 2 2 36 36 37 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 5 18 35 35 6 8 14 8 14 14 7 9 10 9 10 10 7 12 12 6 13 13 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 15 27 28 27 28 28 16 29 29 17 30 30 11 31 32 31 32 32 17 33 33 16 34 34 36 37 38 37 38 38 110.1922 114.8399 111.4819 112.3305 103.9399 108.3775 109.0297 114.2837 110.2579 110.6292 102.8206 105.9608 108.6992 114.0909 112.2056 112.2831 109.6412 128.9548 121.4033 110.7635 128.9495 120.2782 113.6884 108.3637 106.5917 110.1765 110.293 107.4833 110.5856 109.8732 110.6439 108.3252 108.7986 108.5528 109.8796 110.5851 110.8422 108.6155 108.4399 108.4135 111.7641 109.8222 109.5004 109.3326 109.2882 107.014 118.4425 121.1212 120.4358 118.8527 120.8643 120.2829 110.8548 112.7687 107.9275 109.2879 109.5003 106.3581 120.4276 119.8233 119.7489 120.592 119.7853 119.6225 109.5321 114.463 109.7343 107.3273 107.4451 108.0883 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 3 14 4 2 -1 180.1172 -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 5 5 5 4 4 4 18 18 18 35 35 35 15 15 15 35 35 35 1 1 8 8 14 14 1 1 1 6 6 6 14 14 14 1 1 9 9 10 10 1 1 1 7 7 7 10 10 10 1 1 1 7 7 7 9 9 9 4 4 12 12 4 4 7 7 5 5 6 6 4 4 4 19 19 19 20 20 20 8 8 8 27 27 27 28 28 28 6 6 29 29 7 7 30 30 12 12 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 4 4 4 5 5 5 15 15 15 15 15 15 18 18 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 8 14 7 9 10 11 31 32 11 31 32 36 37 38 36 37 38 7 12 7 12 7 12 11 19 20 11 19 20 11 19 20 6 13 6 13 6 13 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 5 13 5 13 16 29 16 29 17 30 17 30 15 27 28 15 27 28 15 27 28 2 31 32 2 31 32 2 31 32 17 33 17 33 16 34 16 34 13 34 13 15.7023 137.6381 -101.8778 -16.2218 -136.2544 102.8706 -179.3157 57.7798 -59.4021 51.4779 -71.4266 171.3914 63.9767 -56.5922 -178.3 -167.2384 72.1928 -49.515 -8.8673 171.4335 -126.7955 53.5053 107.858 -71.8412 59.2544 -177.892 -62.4748 174.6193 -62.5271 52.8901 -60.23 62.6236 178.0408 10.4451 -170.648 124.6921 -56.401 -106.1724 72.7345 -178.1187 -58.5883 61.2612 69.5044 -170.9652 -51.1157 -59.5921 59.9382 179.7878 60.4442 -179.6615 -59.3948 173.473 -66.6327 53.6341 -56.4554 63.4389 -176.2944 -1.1472 179.8372 178.5788 -0.4369 -179.636 0.6252 0.6959 -179.0429 -178.9178 1.1953 -0.1013 -179.9882 -178.8029 -57.2811 59.952 59.344 -179.1342 -61.9011 -59.1539 62.368 179.601 -178.8678 -53.9715 62.1627 59.328 -175.7757 -59.6415 -57.4998 67.3964 -176.4694 -0.4274 179.7502 179.3132 -0.5091 0.3628 -179.7851 -179.7496 0.1025 -0.0967 -179.9491 179.7257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.91636 0.77994 0.15710 -0.03710 0.22687 1.17428 0.81439 0.73404 0.67908 0.84278 0.92135 0.91692 0.13879 0.20609 0.21374 0.51219 0.28034 0.50924 0.26883 0.51339 0.28106 0.50969 0.24585 0.51208 0.25591 0.51030 0.24712 0.51342 0.27974 0.51134 0.24456 0.50462 0.23832 0.51380 0.27559 0.51756 0.22723 0.51852 0.22804 0.51619 0.30144 0.51434 0.27515 0.51789 0.24719 0.51806 0.24799 0.51033 0.23976 0.51438 0.26084 0.51731 0.28509 0.51391 0.25915 1.8738 -0.9782 3.6506 4.2184 -94.1776 -102.2890 -121.5879 7.3802 3.8329 -3.9203 11.8406 3.7291 -15.5697 7.3802 3.8329 -3.9203 30.7479 -20.5770 31.9976 39.7199 -28.2912 -0.3574 8.4149 13.1085 -1.6807 3.4661 -4943.0320 -1249.6772 -1114.3954 60.0996 204.7344 -33.4642 -2.6752 10.5147 -31.9082 -1120.9351 -1039.2355 -396.7095 -40.9544 44.1443 -2.7011 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 0 224.17329999999987 AuxInfo=1/0/N:9,10,18,17,16,11,13,12,8,15,14,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.2,12.3,13.3,16.1/rA:38ONN1CCC3C3CCCCC3C3C2CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s5;s8;s6;s7;s3s4;s2s11;s12;s13s16;s2;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.293422 0.000000 3.472475 5.855701 0.000000 1.490362 5.071022 2.688327 0.000000 1.517149 6.772456 4.280290 2.466546 0.000000 2.380536 6.404155 3.524097 1.531647 2.416751 0.000000 2.377560 7.235890 4.335379 2.406176 1.524634 1.410991 0.000000 2.465286 3.854000 3.545430 1.549341 3.680469 2.588099 3.604799 0.000000 2.438659 7.113657 5.701921 3.626405 1.537134 3.584950 2.569146 4.446424 0.000000 2.488106 7.640837 4.211369 3.375516 1.544739 3.412073 2.547726 4.786842 2.559241 0.000000 2.985820 2.483348 3.810241 2.587997 4.462635 3.962495 4.811612 1.541958 5.079889 5.369007 0.000000 3.757648 7.071449 4.127354 2.652229 3.755413 1.406782 2.457334 3.267415 4.830392 4.652294 4.758880 0.000000 3.758753 8.545882 5.478258 3.743775 2.647039 2.444895 1.408186 4.839045 3.269993 3.358140 6.145385 2.854071 0.000000 2.430758 5.355840 1.193478 1.494851 3.333177 2.483152 3.353167 2.503397 4.705186 3.625584 3.042221 3.288424 4.597321 0.000000 4.389848 1.474796 5.158318 3.950257 5.808573 5.137753 6.051202 2.552168 6.221117 6.839627 1.540800 5.706431 7.298814 4.464075 0.000000 4.747744 8.405358 5.313028 3.898494 4.326483 2.424793 2.816504 4.585780 5.229531 5.136529 6.100504 1.415531 2.460348 4.545897 7.011904 0.000000 4.746972 9.058611 5.887517 4.318989 3.897029 2.803008 2.431579 5.228785 4.589352 4.607746 6.686170 2.457905 1.416022 5.077450 7.708917 1.416532 0.000000 6.654443 1.473042 7.224208 6.385327 8.098046 7.619844 8.486906 5.034958 8.330099 9.049836 3.832774 8.158868 9.740930 6.731930 2.483965 9.454671 10.169702 0.000000 3.419557 4.157469 3.620923 2.170893 4.499772 2.845168 4.113388 1.108936 5.381200 5.544006 2.187905 3.037654 5.202449 2.755575 2.800175 4.392928 5.304724 5.185426 0.000000 2.681763 4.169155 4.550273 2.145709 3.664531 2.741045 3.529466 1.106566 4.092895 5.009416 2.187617 3.385203 4.630036 3.430592 2.799483 4.511591 5.029180 5.189798 1.786489 0.000000 3.421275 8.215892 6.456723 4.504223 2.186186 4.174854 2.914159 5.428257 1.105357 2.815022 6.158147 5.290473 3.146800 5.514840 7.299196 5.414154 4.508321 9.419377 6.294730 5.043474 0.000000 2.655837 6.904230 5.924580 4.070803 2.175850 4.377857 3.506069 4.788954 1.103685 2.806132 5.092683 5.706709 4.324602 5.009599 6.217877 6.238245 5.658649 8.128275 5.822040 4.512037 1.790830 0.000000 2.689868 6.753298 6.065703 3.652281 2.185018 3.563478 2.773551 4.128200 1.102823 3.516671 4.837588 4.677656 3.425445 4.959916 5.773431 5.082294 4.558474 7.852441 5.036533 3.525876 1.795457 1.791338 0.000000 2.731653 7.495719 4.538711 3.882830 2.182632 4.258004 3.494608 5.147917 2.780885 1.103702 5.427744 5.576656 4.383395 4.046195 6.885016 6.170201 5.671291 8.914576 6.014095 5.395420 3.123860 2.573906 3.795734 0.000000 3.459481 8.693560 5.120922 4.279546 2.193205 3.988570 2.864223 5.703867 2.847824 1.105786 6.402307 5.079454 3.202286 4.576041 7.845179 5.272281 4.480523 10.083549 6.415154 5.821537 2.655753 3.214179 3.849782 1.794464 0.000000 2.737581 7.626868 3.379977 3.198650 2.194784 3.273162 2.765475 4.709491 3.516528 1.103547 5.304643 4.379952 3.611767 3.019722 6.825609 4.954060 4.635762 9.065283 5.311643 5.144843 3.839759 3.798051 4.356999 1.790669 1.792062 0.000000 2.621760 2.725980 4.179672 2.818519 4.094299 4.223830 4.770554 2.179631 4.495341 4.951096 1.103943 5.255104 6.134239 3.383923 2.172317 6.515259 6.884896 4.109827 3.099709 2.538964 5.598183 4.310245 4.323872 4.828637 5.988343 5.058440 0.000000 3.370536 2.713392 3.148182 2.836766 4.852841 4.289481 5.213715 2.180044 5.688721 5.489399 1.110050 5.035827 6.572775 2.700436 2.176284 6.430393 7.084603 4.108056 2.533648 3.101133 6.742483 5.663037 5.618840 5.509871 6.564303 5.227344 1.779899 0.000000 4.295683 6.749658 4.040609 2.946933 4.599595 2.184654 3.453069 3.184853 5.704545 5.469850 4.604824 1.095635 3.949658 3.339123 5.385461 2.185277 3.452078 7.753386 2.594939 3.465544 6.267807 6.499769 5.491441 6.321236 6.004875 5.081052 5.304458 4.780050 0.000000 4.300954 9.288846 6.272227 4.588360 2.939123 3.442974 2.183395 5.716248 3.194855 3.412904 6.924905 3.949918 1.095859 5.426767 8.100508 3.453086 2.184270 10.496622 6.186615 5.444135 2.705290 4.214000 3.494084 4.360425 2.937517 3.877067 6.772334 7.377821 5.045491 0.000000 4.977705 2.172359 5.234156 4.216943 6.341619 5.241186 6.337693 2.748991 6.894672 7.386142 2.186164 5.538808 7.508375 4.618661 1.123312 6.843047 7.717827 2.788508 2.529777 3.075189 7.937112 7.027774 6.417126 7.559190 8.368978 7.257525 3.098121 2.561177 5.020037 8.404072 0.000000 4.523528 2.100712 5.915995 4.247613 5.813784 5.257644 6.039581 2.812532 5.979039 7.008499 2.178529 5.828444 7.200686 5.067152 1.109383 7.019685 7.624324 2.719240 3.177207 2.604689 7.026765 5.999087 5.366921 7.071741 7.945677 7.149149 2.502085 3.093041 5.614279 7.944346 1.787320 0.000000 5.781958 9.066156 6.020870 4.815867 5.420660 3.420859 3.911775 5.339922 6.300404 6.196706 6.860773 2.178436 3.448820 5.354908 7.645660 1.095309 2.178535 10.029900 4.959084 5.270381 6.454829 7.318156 6.096690 7.239700 6.298557 5.949904 7.381131 7.159124 2.515295 4.352555 7.337229 7.658561 0.000000 5.781715 10.116839 6.901789 5.413264 4.812038 3.898545 3.426254 6.297956 5.347849 5.414391 7.765548 3.446309 2.178683 6.141972 8.751032 2.177383 1.095568 11.197493 6.341236 6.041321 5.078990 6.433227 5.315220 6.480670 5.103952 5.479917 7.952248 8.178062 4.351953 2.512860 8.736816 8.619156 2.501547 0.000000 5.429009 1.028621 5.434635 5.144243 6.943646 6.558990 7.436697 4.099837 7.449911 7.637723 2.651924 7.230276 8.788061 5.135531 2.084266 8.613331 9.303512 2.092681 4.333888 4.647307 8.552477 7.213948 7.223194 7.457503 8.724138 7.501708 2.954610 2.441157 6.860609 9.550787 2.565977 2.972751 9.272117 10.383787 0.000000 6.783373 2.117456 7.825491 6.626479 8.143478 7.762187 8.533180 5.232501 8.186720 9.212753 4.176181 8.314605 9.725887 7.193313 2.778069 9.532114 10.172161 1.106359 5.467759 5.151711 9.246299 7.987003 7.599220 9.084356 10.198022 9.348506 4.323142 4.696809 7.987565 10.430419 3.186942 2.548464 10.115674 11.162388 2.986202 0.000000 7.171132 2.187907 7.407041 6.680258 8.607676 7.821860 8.821817 5.256508 8.949892 9.591476 4.237213 8.177515 10.029329 6.965309 2.803619 9.465337 10.310397 1.118931 5.168802 5.452577 10.029682 8.858857 8.436844 9.557784 10.620247 9.522516 4.754075 4.429837 7.638564 10.860333 2.641612 3.116053 9.931564 11.320393 2.601128 1.792603 0.000000 7.357165 2.118600 7.802436 7.189347 8.822308 8.505012 9.330008 5.934798 9.035012 9.666920 4.601894 9.111494 10.624767 7.415790 3.425251 10.432631 11.119281 1.104492 6.134004 6.153365 10.130282 8.724360 8.625704 9.427269 10.721576 9.675177 4.746111 4.725542 8.716212 11.348311 3.787940 3.724116 11.035665 12.162564 2.388511 1.782303 1.799812 0.000000 0.6743903 0.2166936 0.2029834 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= 215 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9847 LenP2D= 31817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.98D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.901605229036 -767.026162187807 -0.124556958771 -767.144277557064 -0.118115369257 -766.390691851243 0.753585705821 -767.155556195384 -0.764864344141 -767.244394464819 -0.088838269436 -767.244879531962 -0.000485067143 -767.245088954883 -0.000209422921 -767.245116773467 -0.000027818583 -767.245043950202 0.000072823264 -767.245043980985 -0.000000030783 -767.245044227663 -0.000000246678 -767.245044455821 -0.000000228158 -767.245044502427 -0.000000046606 -767.245044503453 -0.000000001026 -767.245044503645 -0.000000000191 -767.245044503679 -0.000000000035 -767.245044504 17 7.639787656604e+02 -4.396385143677e+03 1.559264998544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37200548e-01 -3.84843544e-01 1.43624414e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009182334 0.009736628 0.001502724 -0.001249786 -0.014451201 0.009160998 -0.008412277 -0.016977351 -0.088419871 -0.000346380 -0.009243891 -0.000339040 0.003133728 0.000581616 0.001065057 -0.000646382 0.012967811 -0.000253373 -0.015579610 0.002572100 -0.005476590 -0.002729060 -0.005008741 0.003149666 -0.001918883 0.006898806 0.007245921 0.003607212 0.006147750 -0.008782954 -0.001297536 0.006496246 0.002960395 -0.000839445 -0.009661802 -0.000362731 0.008374017 0.002058970 0.003318548 0.005719117 0.010278958 0.080511642 -0.003456395 0.014816018 -0.000878565 -0.001541871 -0.012554943 -0.000348323 0.011461113 0.004145438 0.004383953 0.001317733 0.015670999 0.000576519 -0.000151924 -0.001289571 -0.001474208 0.001755629 0.001048556 -0.002871645 0.006716739 0.002867958 0.001727908 -0.000766114 0.002624002 -0.003323294 -0.000267631 -0.004147459 0.002344082 -0.002738047 0.003102476 0.001878878 0.006911550 0.002643185 0.002372254 0.000782664 -0.004084289 -0.001496864 -0.001575452 -0.006227561 0.001926626 -0.001176685 -0.002967400 -0.001122731 -0.002719253 -0.004174588 -0.001344736 0.003374575 0.004033618 0.001362186 -0.001444329 -0.004819584 -0.001978003 0.000156502 -0.000236370 -0.002778296 0.001783322 -0.003587548 0.000713277 0.003627871 -0.001177826 0.001370338 0.001236128 0.002008832 -0.005427871 0.001075189 -0.000351654 0.001720099 -0.000698843 -0.009748835 -0.002410554 -0.002294855 0.000010646 -0.000201421 0.088419871 0.012451779 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.255375492379 -767.255515481369 -0.000139988990 -767.255513027273 0.000002454096 -767.255516799165 -0.000003771892 -767.255541064180 -0.000024265015 -767.255539628590 0.000001435590 -767.255541436157 -0.000001807568 -767.255541434498 0.000000001659 -767.255541467775 -0.000000033277 -767.255541468685 -0.000000000910 -767.255541468786 -0.000000000101 -767.255541468782 0.000000000004 -767.255541469 12 7.632430829120e+02 -4.364443998478e+03 1.543769720395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 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 -18.774577 -14.015630 -13.973525 -10.004809 -9.975202 -9.945201 -9.932403 -9.927745 -9.925131 -9.923696 -9.922832 -9.922084 -9.915450 -9.912427 -9.906162 -9.894451 -9.891401 -9.890743 -0.950483 -0.835807 -0.812853 -0.797209 -0.755496 -0.718907 -0.701120 -0.684641 -0.654259 -0.630794 -0.609157 -0.578623 -0.566138 -0.555023 -0.534487 -0.522909 -0.490384 -0.452181 -0.437843 -0.427873 -0.425326 -0.416252 -0.405338 -0.400282 -0.396700 -0.388858 -0.378092 -0.370139 -0.357667 -0.352118 -0.347752 -0.336691 -0.335281 -0.332335 -0.324011 -0.318707 -0.310499 -0.307936 -0.305711 -0.302045 -0.300217 -0.290115 -0.282336 -0.277275 -0.241598 -0.236688 -0.220485 -0.159454 -0.058619 -0.053315 -0.028452 -0.007059 0.060354 0.064194 0.069369 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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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|37 H 1S|2S|38 H 1S|2S 1.13248 0.85919 0.94732 0.96362 1.05242 0.99658 1.33025 0.31050 0.25069 0.46330 1.15934 0.83107 0.83357 0.74186 0.89329 1.20784 0.94491 0.08261 0.47004 0.12983 1.16045 0.82960 0.95348 0.75476 0.83036 0.81769 1.05794 0.22217 0.21945 0.16321 1.17446 0.81369 0.73903 0.59549 0.93933 0.74604 0.84150 -0.07048 -0.04021 0.03027 1.17453 0.81376 0.74581 0.52392 0.69545 0.89414 0.90189 0.07247 -0.01108 0.02138 1.17436 0.81372 0.75059 0.45575 0.86932 0.93345 0.79873 -0.07239 -0.11358 0.17827 1.17438 0.81373 0.75523 0.44380 0.91062 0.89873 0.78906 -0.06935 -0.14063 0.16946 1.17430 0.81410 0.72540 0.66182 0.85083 0.90715 0.90156 0.04874 0.17708 0.18455 1.17424 0.81424 0.72729 0.69925 0.92623 0.90380 0.88569 0.20982 0.20482 0.16793 1.17425 0.81426 0.72726 0.69558 0.91625 0.91879 0.87812 0.18808 0.22473 0.15222 1.17426 0.81418 0.72210 0.63595 0.84434 0.92447 0.90136 0.06543 0.17577 0.13772 1.17436 0.81400 0.75121 0.55557 0.90930 0.92857 0.78154 0.11757 0.13457 0.22234 1.17436 0.81401 0.75031 0.55574 0.90522 0.93054 0.78441 0.12641 0.14385 0.23048 1.17467 0.81360 0.78653 0.36461 0.77322 0.78350 0.94257 0.24259 0.23951 0.10585 1.17436 0.81425 0.73093 0.62115 0.81249 0.89394 0.91305 0.02620 0.19017 0.19227 1.17442 0.81414 0.75530 0.53421 0.89050 0.93815 0.77394 0.01325 0.12509 0.21542 1.17442 0.81414 0.75613 0.53403 0.91741 0.90948 0.77305 0.14982 -0.02935 0.23101 1.17429 0.81443 0.73333 0.67893 0.84574 0.91990 0.90849 0.13700 0.20966 0.20425 0.51116 0.28686 0.51009 0.26442 0.50889 0.28994 0.50843 0.25247 0.50924 0.25649 0.50893 0.25458 0.50866 0.28548 0.50942 0.24378 0.50949 0.23423 0.51239 0.28324 0.51419 0.23818 0.51502 0.23982 0.51258 0.31401 0.51568 0.27535 0.51509 0.25314 0.51527 0.25399 0.50568 0.23977 0.51308 0.26241 0.51078 0.30118 0.51291 0.26482 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.306352 -0.294370 -0.009118 0.230878 0.167716 0.211789 0.254964 -0.445538 -0.713319 -0.689525 -0.395598 -0.389030 -0.415347 -0.226642 -0.368806 -0.234420 -0.230145 -0.626014 0.201976 0.225487 0.201163 0.239100 0.234271 0.236492 0.205862 0.246803 0.256279 0.204373 0.247631 0.245159 0.173415 0.208975 0.231779 0.230741 0.254552 0.224510 0.188041 0.222267 0.00000 7.86858441e-01 -4.13954431e-01 1.40654023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0000 -1.0522 3.5751 4.2294 -93.7608 -101.8519 -121.4678 7.4822 3.2880 -2.5881 11.9327 3.8416 -15.7743 7.4822 3.2880 -2.5881 36.3499 -25.2581 27.5034 41.8578 -28.4047 0.5799 7.2076 8.1468 -3.0624 -0.5892 -5137.2453 -1287.1253 -1107.0526 -15.2803 185.5589 -115.8781 17.7725 -9.5746 4.7915 -1165.5282 -1068.6747 -400.1921 -19.7801 34.8745 -32.4850 0 -767.2555415 6.623E-9 4.785E-5 8.8716786,2.8561633,-11.7278419,5.5628391,2.444532,-1.9241827 C01 [X(C15H20N2O1)] 0.7868584 -0.4139544 1.4065402 @ 0.000075178 -0.000144896 0.000042108 -0.000039486 0.000166598 -0.000042678 0.000004530 -0.000011461 -0.000127970 0.000029895 0.000139022 0.000080033 -0.000008371 -0.000044632 0.000012995 0.000047092 0.000043076 -0.000034088 -0.000090212 0.000019767 -0.000039610 -0.000034483 -0.000071912 0.000044629 -0.000032838 0.000076724 0.000119286 0.000014901 0.000035655 -0.000137332 -0.000014465 0.000055143 -0.000105012 -0.000031505 -0.000019799 -0.000000216 0.000031375 -0.000005320 0.000012956 -0.000023816 -0.000043985 0.000021529 0.000109944 -0.000119402 0.000036928 -0.000006168 0.000007726 -0.000000930 -0.000004756 0.000010991 -0.000002368 -0.000128396 -0.000045696 0.000031614 -0.000010574 0.000007539 0.000008647 -0.000003259 0.000007776 -0.000005094 0.000009495 0.000001654 -0.000004770 0.000022254 -0.000033530 -0.000009588 0.000027637 0.000004898 -0.000041082 0.000017252 -0.000020237 0.000039286 0.000005520 -0.000004474 0.000025502 0.000018766 0.000030672 0.000057494 -0.000008090 -0.000035316 0.000034315 0.000007573 -0.000006770 0.000030982 0.000017403 0.000012137 -0.000005423 -0.000002719 -0.000022377 0.000004144 -0.000013133 0.000029341 -0.000004226 -0.000038639 0.000007594 -0.000018609 -0.000007103 0.000003664 -0.000006628 -0.000009909 0.000001798 -0.000002067 0.000004297 -0.000031162 0.000005047 0.000032876 -0.000002527 -0.000014159 0.000005307 0.000016373 0.000000707 0.000026628 -0.000014653 -0.000006354 224.17329999999987 AuxInfo=1/0/N:9,10,18,17,16,11,13,12,8,15,14,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.2,12.3,13.3,16.1/rA:38ONN1CCC3C3CCCCC3C3C2CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s5;s8;s6;s7;s3s4;s2s11;s12;s13s16;s2;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000211016 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:9,10,18,17,16,11,13,12,8,15,14,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.2,12.3,13.3,16.1/rA:38ONN1CCC3C3CCCCC3C3C2CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s5;s8;s6;s7;s3s4;s2s11;s12;s13s16;s2;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19358.inp" -scrdir="/scratch/" chk=000211016-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211016 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000074 0.092715 0.022384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.546442e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.1756729045 220 512 220 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 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:9,10,18,17,16,11,13,12,8,15,14,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.2,12.3,13.3,16.1/rA:38ONN1CCC3C3CCCCC3C3C2CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s5;s8;s6;s7;s3s4;s2s11;s12;s13s16;s2;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.293423 0.000000 3.472474 5.855700 0.000000 1.490362 5.071022 2.688327 0.000000 1.517148 6.772456 4.280289 2.466547 0.000000 2.380536 6.404155 3.524097 1.531647 2.416751 0.000000 2.377560 7.235891 4.335379 2.406177 1.524633 1.410992 0.000000 2.465286 3.854000 3.545429 1.549341 3.680469 2.588099 3.604799 0.000000 2.438659 7.113658 5.701921 3.626405 1.537134 3.584951 2.569146 4.446425 0.000000 2.488106 7.640838 4.211369 3.375516 1.544739 3.412074 2.547726 4.786843 2.559241 0.000000 2.985820 2.483348 3.810240 2.587996 4.462635 3.962495 4.811612 1.541958 5.079890 5.369007 0.000000 3.757647 7.071449 4.127354 2.652229 3.755413 1.406781 2.457334 3.267415 4.830392 4.652294 4.758879 0.000000 3.758753 8.545882 5.478258 3.743775 2.647039 2.444896 1.408186 4.839045 3.269993 3.358139 6.145385 2.854072 0.000000 2.430759 5.355840 1.193477 1.494851 3.333177 2.483152 3.353168 2.503397 4.705187 3.625584 3.042221 3.288423 4.597321 0.000000 4.389848 1.474796 5.158318 3.950256 5.808573 5.137752 6.051202 2.552168 6.221117 6.839627 1.540800 5.706430 7.298814 4.464075 0.000000 4.747743 8.405358 5.313028 3.898494 4.326482 2.424793 2.816504 4.585780 5.229531 5.136528 6.100504 1.415531 2.460348 4.545897 7.011904 0.000000 4.746971 9.058611 5.887517 4.318989 3.897029 2.803008 2.431578 5.228785 4.589351 4.607745 6.686170 2.457906 1.416022 5.077450 7.708917 1.416533 0.000000 6.654443 1.473041 7.224207 6.385326 8.098046 7.619844 8.486907 5.034958 8.330100 9.049836 3.832774 8.158868 9.740930 6.731930 2.483965 9.454671 10.169702 0.000000 3.419558 4.157470 3.620922 2.170893 4.499772 2.845167 4.113389 1.108937 5.381200 5.544006 2.187905 3.037654 5.202450 2.755575 2.800175 4.392927 5.304724 5.185426 0.000000 2.681763 4.169155 4.550273 2.145708 3.664532 2.741044 3.529466 1.106566 4.092895 5.009416 2.187617 3.385202 4.630036 3.430592 2.799483 4.511590 5.029180 5.189798 1.786489 0.000000 3.421275 8.215892 6.456723 4.504223 2.186187 4.174854 2.914159 5.428257 1.105357 2.815022 6.158148 5.290473 3.146800 5.514841 7.299196 5.414153 4.508320 9.419377 6.294731 5.043474 0.000000 2.655837 6.904230 5.924579 4.070803 2.175850 4.377857 3.506069 4.788953 1.103684 2.806132 5.092683 5.706708 4.324601 5.009599 6.217877 6.238244 5.658649 8.128275 5.822040 4.512037 1.790830 0.000000 2.689868 6.753298 6.065703 3.652281 2.185018 3.563477 2.773551 4.128199 1.102823 3.516670 4.837588 4.677655 3.425444 4.959916 5.773431 5.082294 4.558474 7.852441 5.036533 3.525876 1.795458 1.791338 0.000000 2.731653 7.495719 4.538710 3.882830 2.182632 4.258005 3.494608 5.147917 2.780885 1.103702 5.427744 5.576656 4.383395 4.046195 6.885016 6.170201 5.671291 8.914576 6.014096 5.395420 3.123861 2.573906 3.795734 0.000000 3.459482 8.693560 5.120922 4.279547 2.193205 3.988571 2.864223 5.703867 2.847824 1.105786 6.402308 5.079454 3.202287 4.576041 7.845180 5.272281 4.480523 10.083549 6.415155 5.821538 2.655754 3.214179 3.849782 1.794464 0.000000 2.737581 7.626868 3.379977 3.198651 2.194784 3.273163 2.765475 4.709492 3.516528 1.103547 5.304643 4.379952 3.611767 3.019723 6.825610 4.954060 4.635761 9.065283 5.311644 5.144843 3.839759 3.798051 4.356999 1.790669 1.792062 0.000000 2.621761 2.725980 4.179672 2.818519 4.094299 4.223830 4.770555 2.179631 4.495341 4.951096 1.103944 5.255104 6.134239 3.383924 2.172317 6.515259 6.884896 4.109826 3.099710 2.538964 5.598184 4.310245 4.323871 4.828637 5.988344 5.058441 0.000000 3.370535 2.713392 3.148181 2.836765 4.852840 4.289480 5.213715 2.180043 5.688721 5.489399 1.110050 5.035827 6.572774 2.700436 2.176284 6.430392 7.084603 4.108056 2.533648 3.101132 6.742482 5.663037 5.618839 5.509870 6.564303 5.227345 1.779899 0.000000 4.295683 6.749658 4.040609 2.946933 4.599595 2.184654 3.453069 3.184853 5.704545 5.469850 4.604823 1.095635 3.949659 3.339123 5.385461 2.185276 3.452079 7.753387 2.594938 3.465543 6.267807 6.499768 5.491441 6.321235 6.004875 5.081052 5.304458 4.780050 0.000000 4.300954 9.288847 6.272227 4.588361 2.939123 3.442975 2.183395 5.716248 3.194855 3.412903 6.924906 3.949919 1.095860 5.426768 8.100508 3.453087 2.184270 10.496622 6.186616 5.444135 2.705290 4.213999 3.494084 4.360424 2.937517 3.877067 6.772334 7.377821 5.045492 0.000000 4.977705 2.172359 5.234156 4.216943 6.341619 5.241186 6.337694 2.748992 6.894673 7.386142 2.186164 5.538808 7.508376 4.618661 1.123312 6.843047 7.717828 2.788508 2.529777 3.075189 7.937113 7.027775 6.417126 7.559190 8.368979 7.257526 3.098121 2.561177 5.020037 8.404073 0.000000 4.523528 2.100712 5.915994 4.247613 5.813784 5.257643 6.039581 2.812531 5.979039 7.008499 2.178529 5.828444 7.200686 5.067152 1.109383 7.019684 7.624324 2.719240 3.177207 2.604689 7.026765 5.999087 5.366920 7.071741 7.945677 7.149149 2.502085 3.093041 5.614279 7.944346 1.787320 0.000000 5.781958 9.066156 6.020871 4.815868 5.420659 3.420860 3.911775 5.339923 6.300404 6.196706 6.860773 2.178436 3.448821 5.354908 7.645660 1.095309 2.178535 10.029901 4.959085 5.270381 6.454828 7.318156 6.096690 7.239700 6.298557 5.949905 7.381131 7.159124 2.515296 4.352556 7.337230 7.658561 0.000000 5.781714 10.116839 6.901789 5.413265 4.812038 3.898545 3.426254 6.297957 5.347849 5.414391 7.765548 3.446309 2.178683 6.141972 8.751032 2.177383 1.095568 11.197493 6.341236 6.041321 5.078990 6.433227 5.315220 6.480670 5.103953 5.479918 7.952248 8.178062 4.351953 2.512861 8.736817 8.619156 2.501546 0.000000 5.429009 1.028621 5.434634 5.144243 6.943646 6.558989 7.436697 4.099837 7.449911 7.637723 2.651924 7.230275 8.788061 5.135531 2.084266 8.613330 9.303511 2.092681 4.333888 4.647307 8.552477 7.213948 7.223193 7.457503 8.724138 7.501708 2.954610 2.441158 6.860608 9.550787 2.565977 2.972750 9.272117 10.383787 0.000000 6.783373 2.117457 7.825490 6.626478 8.143478 7.762187 8.533181 5.232500 8.186720 9.212753 4.176181 8.314604 9.725887 7.193313 2.778069 9.532113 10.172160 1.106359 5.467759 5.151711 9.246299 7.987003 7.599220 9.084356 10.198022 9.348506 4.323141 4.696809 7.987565 10.430420 3.186942 2.548464 10.115674 11.162388 2.986202 0.000000 7.171132 2.187907 7.407040 6.680258 8.607676 7.821860 8.821818 5.256508 8.949892 9.591476 4.237213 8.177515 10.029329 6.965309 2.803619 9.465336 10.310397 1.118931 5.168802 5.452577 10.029682 8.858856 8.436843 9.557784 10.620247 9.522516 4.754075 4.429837 7.638565 10.860333 2.641611 3.116053 9.931565 11.320393 2.601128 1.792603 0.000000 7.357166 2.118601 7.802435 7.189347 8.822308 8.505012 9.330008 5.934798 9.035012 9.666920 4.601894 9.111494 10.624768 7.415790 3.425252 10.432630 11.119281 1.104492 6.134005 6.153365 10.130283 8.724360 8.625704 9.427269 10.721576 9.675177 4.746111 4.725542 8.716213 11.348312 3.787940 3.724116 11.035666 12.162564 2.388512 1.782303 1.799812 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:9,10,18,17,16,11,13,12,8,15,14,7,6,5,4,3,2,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.2,12.3,13.3,16.1/rA:38ONN1CCC3C3CCCCC3C3C2CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5s6;s4;s5;s5;s8;s6;s7;s3s4;s2s11;s12;s13s16;s2;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s15;s15;s16;s17;s2;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6743904 0.2166936 0.2029834 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= 11026 NPrTT= 55716 LenC2= 9847 LenP2D= 31817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.98D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.923081666703 -767.041630599608 -0.118548932905 -767.122732456856 -0.081101857248 -766.471477277845 0.651255179011 -767.188044144614 -0.716566866770 -767.252433629415 -0.064389484801 -767.255037035863 -0.002603406448 -767.255317356817 -0.000280320954 -767.255349737747 -0.000032380930 -767.255362078299 -0.000012340553 -767.255532273278 -0.000170194978 -767.255532600254 -0.000000326976 -767.255532381727 0.000000218527 -767.255532651802 -0.000000270074 -767.255532662280 -0.000000010478 -767.255532662493 -0.000000000213 -767.255532662536 -0.000000000044 -767.255532662526 0.000000000010 -767.255532663 18 7.632430961124e+02 -4.364444119473e+03 1.543769817793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908196. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.47D+02 7.62D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.34D+02 3.12D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.78D-01 1.19D-01. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.97D-04 1.07D-03. 62 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.23D-08 2.59D-05. 5 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.12D-12 2.53D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.32D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.264 2.920 170.617 17.337 -1.956 142.416 306.494 0.761 309.804 46.195 -12.602 259.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2755.900S 2017-11-20T08:04:12.000+01:00 -18.77458 -14.01563 -13.97352 -10.00481 -9.97520 -9.94520 -9.93240 -9.92775 -9.92512 -9.92369 -9.92283 -9.92208 -9.91545 -9.91242 -9.90616 -9.89446 -9.89141 -9.89074 -0.95048 -0.83581 -0.81285 -0.79721 -0.75550 -0.71891 -0.70112 -0.68464 -0.65426 -0.63080 -0.60916 -0.57862 -0.56614 -0.55502 -0.53449 -0.52291 -0.49038 -0.45218 -0.43784 -0.42787 -0.42533 -0.41625 -0.40534 -0.40028 -0.39670 -0.38886 -0.37809 -0.37014 -0.35767 -0.35212 -0.34775 -0.33669 -0.33528 -0.33233 -0.32401 -0.31871 -0.31050 -0.30793 -0.30571 -0.30204 -0.30022 -0.29011 -0.28234 -0.27727 -0.24159 -0.23669 -0.22049 -0.15945 -0.05862 -0.05331 -0.02845 -0.00706 0.06036 0.06420 0.06937 0.07967 0.08406 0.09077 0.09665 0.10622 0.11143 0.11594 0.11937 0.12217 0.12367 0.13234 0.13345 0.13670 0.15546 0.16017 0.16521 0.17006 0.17785 0.17963 0.18280 0.18509 0.18821 0.18931 0.19975 0.20328 0.20575 0.21562 0.22519 0.22919 0.23376 0.23605 0.24024 0.24477 0.24818 0.25792 0.26543 0.26875 0.27286 0.27920 0.28735 0.29603 0.31150 0.31575 0.32409 0.32932 0.33854 0.34727 0.35093 0.35599 0.36421 0.36780 0.36897 0.37630 0.39095 0.39521 0.39627 0.40670 0.41808 0.42642 0.42797 0.43873 0.45003 0.45651 0.46088 0.47135 0.47623 0.48708 0.48843 0.50877 0.51905 0.53526 0.55009 0.55699 0.56405 0.59245 0.60715 0.61245 0.63537 0.64378 0.66669 0.69398 0.70657 0.71451 0.72164 0.74924 0.75358 0.78544 0.82079 0.84103 0.85579 0.86574 0.88925 0.91470 0.92019 0.92764 0.93981 0.95130 0.97364 0.98528 0.98985 1.00289 1.01803 1.03282 1.05113 1.05546 1.07437 1.08166 1.09092 1.09634 1.12391 1.13109 1.14486 1.14712 1.15341 1.16271 1.18916 1.19719 1.21339 1.24665 1.25220 1.28117 1.28375 1.29694 1.34353 1.38871 1.44682 1.48005 1.53924 1.84017 22.31487 22.48967 22.53169 22.55719 22.57434 22.57512 22.58554 22.61509 22.63347 22.64676 22.67187 22.67792 22.69672 22.70566 22.79474 31.49453 31.50808 41.59709 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.306326 -0.294346 -0.009156 0.230767 0.167952 0.211708 0.255151 -0.445602 -0.713552 -0.689678 -0.395650 -0.389054 -0.415380 -0.226510 -0.368843 -0.234443 -0.230125 -0.625985 0.201981 0.225500 0.201215 0.239134 0.234320 0.236500 0.205883 0.246832 0.256304 0.204393 0.247618 0.245141 0.173424 0.208984 0.231781 0.230714 0.254552 0.224498 0.188035 0.222262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C C C C C C C C C -0.306326 -0.039794 -0.009156 0.230767 0.167952 0.211708 0.255151 -0.018120 -0.038883 -0.000462 0.065048 -0.141436 -0.170239 -0.226510 0.013564 -0.002662 0.000589 0.008809 0.00000 -7.42914773e-01 -6.10438276e-01 -1.35799170e+00 2.01264445e+02 2.91966721e+00 1.70616627e+02 1.73372788e+01 -1.95577762e+00 1.42415528e+02 -9.7878 -2.3372 -0.0007 0.0003 0.0005 6.0087 30.6522 46.5092 47.7576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6379 46.4881 47.7543 58.2116 85.3358 99.9658 106.9372 138.4547 148.7243 152.7740 189.1465 195.0020 208.4223 229.3865 232.0722 271.6042 300.9468 302.3672 335.4180 357.8007 390.8808 428.7555 440.0844 467.6170 514.6960 519.1476 544.2142 559.8777 611.3982 632.3583 660.3927 699.0439 726.6828 751.5782 762.2444 766.3020 805.0049 853.0665 875.1696 907.4618 924.4042 936.0596 946.0479 949.8949 959.4283 990.3028 994.8571 1022.2442 1042.5167 1052.3573 1077.0222 1081.5191 1103.4418 1121.7967 1126.1282 1150.0377 1158.1162 1171.8186 1174.2394 1196.7178 1207.0837 1212.9051 1266.8429 1271.2873 1281.1978 1293.2167 1299.4073 1340.7181 1375.7455 1377.4480 1390.9707 1392.9109 1435.7009 1443.3368 1445.8992 1450.4875 1450.5667 1460.9863 1462.9828 1465.9227 1474.3393 1475.7310 1482.1133 1489.1268 1498.5433 1600.1561 1615.9353 2173.5295 2819.7044 2864.7959 2971.3144 2979.2469 2985.9379 2988.6597 2991.7900 3009.3192 3043.2851 3073.4303 3074.0050 3083.3864 3090.7369 3098.0805 3104.2001 3127.1929 3134.6705 3147.3976 3166.1391 3450.2389 3.8903 4.4695 1.7074 4.1452 4.9460 3.2610 4.0131 2.2729 3.5368 3.5417 2.2049 1.2585 2.6817 1.3576 1.1993 2.0649 3.1799 3.1774 2.9345 3.6383 3.7517 4.2271 4.5194 5.5456 4.0204 4.3439 4.1300 3.5299 5.7871 2.1727 1.9819 6.2914 3.4824 1.4678 3.2160 1.3230 2.1700 2.1755 1.3763 3.0735 1.6606 2.2286 1.7506 2.3818 2.0137 1.3290 1.3119 2.3123 3.0539 3.2963 2.2378 1.6502 2.2129 1.9067 1.7955 1.8502 2.4662 2.3102 1.1546 3.7997 1.7727 2.2015 1.4193 1.3107 1.4526 1.1038 2.7223 1.4109 1.2194 1.4957 4.2512 1.3872 1.1508 1.8228 1.2238 1.1678 1.0728 1.1034 1.5518 1.0815 1.0774 1.3820 1.1062 1.0657 1.0703 7.4006 7.0223 12.6821 1.0716 1.0570 1.0705 1.0620 1.0353 1.0795 1.0355 1.0745 1.0970 1.0990 1.0990 1.0992 1.0988 1.1013 1.1009 1.0863 1.0894 1.0946 1.1003 1.0745 0.0022 0.0057 0.0023 0.0083 0.0212 0.0192 0.0270 0.0257 0.0461 0.0487 0.0465 0.0282 0.0686 0.0421 0.0381 0.0897 0.1697 0.1712 0.1945 0.2744 0.3377 0.4578 0.5157 0.7145 0.6275 0.6898 0.7207 0.6519 1.2745 0.5119 0.5093 1.8114 1.0835 0.4885 1.1009 0.4577 0.8285 0.9328 0.6211 1.4912 0.8361 1.1505 0.9231 1.2662 1.0921 0.7679 0.7650 1.4236 1.9555 2.1508 1.5294 1.1372 1.5875 1.4137 1.3416 1.4417 1.9489 1.8690 0.9380 3.2061 1.5218 1.9082 1.3421 1.2481 1.4049 1.0876 2.7082 1.4943 1.3598 1.6721 4.8462 1.5858 1.3975 2.2373 1.5074 1.4475 1.3300 1.3876 1.9569 1.3693 1.3798 1.7733 1.4317 1.3923 1.4161 11.1646 10.8038 35.2998 5.0201 5.1110 5.5685 5.5537 5.4383 5.6808 5.4609 5.7333 5.9861 6.1165 6.1187 6.1570 6.1845 6.2280 6.2501 6.2590 6.3068 6.3888 6.4988 7.5364 1.1149 0.5249 2.9155 1.6075 1.8605 0.5398 1.4383 3.5083 0.8934 1.1166 0.4013 0.1198 1.4914 0.6295 1.6196 0.0287 1.3666 1.0585 3.0840 6.1708 0.4850 4.9030 2.5516 1.4911 19.1318 1.4417 1.5662 3.2044 1.6289 56.0242 62.0053 5.9806 11.9235 2.3812 5.2563 68.7683 8.5684 30.2018 0.1868 36.4905 12.0410 20.8314 12.7233 9.9689 8.9594 0.0132 0.2588 7.7392 3.8336 9.2328 8.5107 12.3430 16.3754 4.6418 12.1849 33.3874 12.8021 23.6240 2.7550 12.3558 9.2013 4.9111 15.0647 8.5233 2.9365 1.0451 34.6844 5.5146 26.0441 12.7497 4.1958 13.7983 2.0829 11.6459 3.7884 17.1433 11.0550 3.2110 1.1291 7.9698 8.4052 8.0558 16.2202 15.8627 6.8485 0.0151 1.2038 1.6814 102.9541 175.6939 1.5481 18.4570 14.1978 54.4741 20.9566 51.7331 8.3060 42.3064 28.5908 5.8014 35.4945 16.0018 30.8295 3.1873 3.3769 22.6248 24.5818 0.7768 8 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