Gaussian 09 GINC-KIMIK2078 CBGUSER 000266126 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:8,20,18,19,16,17,4,5,9,10,11,12,6,7,14,13,15,1,3,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;;s2s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4839.inp" -scrdir="/scratch/" chk=000266126.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 000266126 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 6 33 13 15 15 5 6 21 22 7 23 24 8 25 9 10 26 27 28 11 29 12 30 13 31 13 32 15 16 17 18 34 19 35 20 36 20 37 38 1.4375 0.9745 1.4021 1.3929 1.2053 1.535 1.5372 1.107 1.1069 1.5031 1.1125 1.109 1.5267 1.1154 1.4061 1.4032 1.0948 1.0984 1.0953 1.3935 1.0896 1.3974 1.0898 1.4036 1.0873 1.3959 1.0918 1.4819 1.4054 1.4029 1.3958 1.0936 1.397 1.0935 1.3999 1.0894 1.399 1.0893 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 5 5 5 6 6 21 4 4 4 7 7 23 1 1 1 4 4 8 5 5 9 6 6 6 26 26 27 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 15 15 16 2 2 3 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 15 6 21 22 21 22 22 7 23 24 23 24 24 4 8 25 8 25 25 9 10 10 26 27 28 27 28 28 11 29 29 12 30 30 13 31 31 13 32 32 11 12 12 16 17 17 3 14 14 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 111.329 123.1694 111.0832 109.775 110.1418 110.3305 109.9793 105.3808 111.0064 109.1889 110.1601 111.0445 110.4678 104.7949 110.2157 109.8124 101.3136 111.9328 111.7012 111.3704 120.1626 120.2285 119.6069 112.5522 110.3806 111.677 107.1049 107.4126 107.4609 120.6277 119.8622 119.5101 120.8929 119.9144 119.1927 118.2354 121.681 120.0832 118.0332 120.8295 121.1329 112.4593 124.8792 122.603 117.7425 121.9102 120.347 122.5619 108.8555 128.5823 119.6533 119.6437 120.703 119.6319 119.7101 120.658 120.0212 119.9156 120.0632 120.0648 119.8775 120.0577 120.2819 119.8369 119.8812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 15 15 13 13 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 23 23 24 24 1 1 1 4 4 4 25 25 25 5 5 10 10 5 5 9 9 7 7 29 29 7 7 30 30 9 9 31 31 10 10 32 32 16 16 17 17 15 15 17 17 15 15 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 37 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 13 13 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 8 25 11 12 3 14 7 23 24 7 23 24 7 23 24 1 8 25 1 8 25 1 8 25 9 10 9 10 9 10 26 27 28 26 27 28 26 27 28 11 29 11 29 12 30 12 30 13 31 13 31 13 32 13 32 2 12 2 12 2 11 2 11 2 3 2 3 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 -62.3413 61.4209 179.2655 160.0738 -22.6569 -0.1392 -179.933 173.0292 50.2827 -64.2871 50.7323 -72.0142 173.416 -64.8673 172.3862 57.8164 -60.8529 176.6233 50.9585 61.1211 -61.4027 172.9325 176.9492 54.4254 -71.2394 -95.1878 84.3022 26.4797 -154.0303 142.3067 -38.2033 -71.0962 48.5094 167.9895 51.657 171.2626 -69.2573 177.5031 -62.8914 56.5887 179.5402 -0.4138 0.0471 -179.907 -179.7014 0.282 -0.2086 179.7748 0.205 179.9921 -179.8407 -0.0537 0.1079 179.3598 -179.8756 -0.6237 177.0279 -0.3129 -2.7627 179.8965 -176.8469 0.1572 3.9036 -179.0923 175.0844 -4.6932 -5.104 175.1184 179.8757 -0.0692 0.061 -179.8839 -179.8319 0.1503 -0.025 179.9572 -0.0499 179.9844 179.8944 -0.0712 -0.0219 179.9644 179.996 -0.0176 0.0032 -179.9748 179.9688 -0.0092 0.033 -179.989 -179.9533 0.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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= 12246 NPrTT= 62602 LenC2= 9688 LenP2D= 30657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00262 0.00296 0.00317 0.00356 0.00774 0.00915 0.01506 0.01720 0.01914 0.01987 0.02030 0.02041 0.02070 0.02077 0.02087 0.02094 0.02096 0.02103 0.02106 0.02110 0.02115 0.02117 0.02123 0.02139 0.02449 0.03566 0.03944 0.04118 0.04715 0.04745 0.05456 0.05567 0.05596 0.06450 0.07675 0.08331 0.09252 0.12233 0.12823 0.15148 0.15691 0.15888 0.15981 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16027 0.16043 0.16406 0.17176 0.19918 0.20931 0.21827 0.22005 0.22017 0.22068 0.22785 0.23506 0.23751 0.24126 0.24800 0.24972 0.25185 0.27678 0.29142 0.29458 0.29813 0.31997 0.32155 0.32478 0.32698 0.32915 0.32965 0.33448 0.33960 0.34235 0.34296 0.34403 0.34490 0.34743 0.34811 0.34843 0.34878 0.34891 0.35048 0.35301 0.35955 0.40558 0.41448 0.41664 0.42001 0.42475 0.43855 0.44441 0.45142 0.45213 0.45728 0.45844 0.46192 0.46280 0.48301 0.52149 0.76940 0.96761 RFO step: Lambda=-4.07388593D-08. 1 2 3 0.00218942 0.00000189 0.00000000 0.00000111 0.00000028 0.00000028 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 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 2.80409 1.87534 2.70071 2.66125 2.36926 2.93469 2.91868 2.09831 2.09436 2.87240 2.09020 2.09314 2.90752 2.08948 2.68381 2.67771 2.09393 2.08583 2.08923 2.66125 2.07240 2.67104 2.07316 2.67053 2.06796 2.67363 2.05963 2.81887 2.68377 2.68300 2.66306 2.06921 2.66567 2.06544 2.67511 2.06966 2.67462 2.06992 2.07076 1.88418 2.18650 1.96456 1.91307 1.91228 1.90432 1.90922 1.85728 1.96505 1.88332 1.89417 1.93218 1.92060 1.86524 1.93135 1.93421 1.79202 1.96841 1.91128 1.91851 2.10940 2.11694 2.05640 1.93666 1.92491 1.93866 1.89136 1.87834 1.89228 2.11426 2.08600 2.08289 2.13397 2.08113 2.06806 2.08742 2.11922 2.07652 2.06443 2.11411 2.10463 1.97412 2.19918 2.10988 2.05105 2.14060 2.09154 2.17144 1.93141 2.18033 2.09599 2.06936 2.11783 2.09162 2.08193 2.10963 2.09458 2.09299 2.09561 2.09810 2.09135 2.09374 2.09453 2.09452 2.09414 -1.18189 1.01518 3.06306 -3.11840 0.02060 -0.00320 3.13863 3.03788 0.90037 -1.11484 0.91512 -1.22239 3.04558 -1.11684 3.02883 1.01362 -1.07759 3.02783 0.88555 1.05014 -1.12762 3.01329 3.07540 0.89764 -1.24464 -1.54975 1.55881 0.56002 -2.61461 2.61799 -0.55663 -1.18789 0.90812 3.00658 0.98832 3.08432 -1.10040 3.12654 -1.06063 1.03783 3.10582 -0.04587 -0.00386 3.12764 -3.10604 0.04200 0.00349 -3.13165 0.00087 3.13505 -3.13064 0.00354 -0.00011 -3.13572 3.13507 -0.00053 -3.14136 0.00267 0.00746 -3.13169 3.14134 -0.00303 -0.00620 3.13261 -3.13608 0.00576 0.00591 -3.13544 -3.14125 0.00051 -0.00004 -3.14146 3.14096 -0.00027 -0.00023 -3.14146 0.00019 -3.14101 -3.14157 0.00041 0.00035 -3.14149 3.14158 -0.00026 -0.00007 -3.14144 3.14113 -0.00024 -0.00020 3.14117 -3.14155 -0.00018 0.00002 0.00000 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 -0.00010 0.00008 0.00002 0.00006 -0.00005 0.00007 -0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00003 0.00007 -0.00004 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00012 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00175 0.00165 -0.00115 -0.00142 0.00032 0.00027 -0.00050 -0.00046 -0.00046 -0.00051 -0.00047 -0.00046 -0.00040 -0.00037 -0.00036 -0.00013 -0.00011 -0.00027 -0.00013 -0.00011 -0.00027 -0.00016 -0.00014 -0.00030 0.00346 0.00354 0.00342 0.00349 0.00338 0.00345 -0.00013 -0.00020 -0.00018 -0.00012 -0.00019 -0.00017 0.00007 -0.00001 0.00001 0.00010 0.00007 0.00002 -0.00001 -0.00015 -0.00021 -0.00008 -0.00014 0.00003 -0.00005 0.00006 -0.00002 0.00008 -0.00004 0.00014 0.00002 -0.00029 -0.00003 -0.00022 0.00004 0.00028 -0.00002 0.00039 0.00009 0.00066 0.00061 0.00076 0.00071 0.00007 0.00005 -0.00003 -0.00005 -0.00011 -0.00007 -0.00001 0.00003 0.00004 0.00004 0.00006 0.00006 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 2.80430 1.87534 2.70078 2.66099 2.36932 2.93474 2.91857 2.09831 2.09436 2.87242 2.09023 2.09312 2.90743 2.08947 2.68387 2.67767 2.09394 2.08583 2.08925 2.66122 2.07241 2.67111 2.07316 2.67058 2.06796 2.67359 2.05964 2.81895 2.68376 2.68301 2.66308 2.06921 2.66569 2.06544 2.67512 2.06966 2.67464 2.06993 2.07076 1.88414 2.18656 1.96457 1.91306 1.91226 1.90432 1.90931 1.85721 1.96513 1.88326 1.89420 1.93214 1.92057 1.86524 1.93131 1.93412 1.79190 1.96858 1.91133 1.91852 2.10930 2.11701 2.05642 1.93672 1.92486 1.93873 1.89130 1.87832 1.89229 2.11425 2.08601 2.08289 2.13398 2.08112 2.06807 2.08740 2.11926 2.07650 2.06440 2.11418 2.10459 1.97407 2.19918 2.10993 2.05105 2.14060 2.09154 2.17150 1.93148 2.18021 2.09600 2.06936 2.11783 2.09163 2.08195 2.10960 2.09457 2.09300 2.09561 2.09810 2.09135 2.09374 2.09453 2.09452 2.09413 -1.18026 1.01693 3.06472 -3.11955 0.01918 -0.00288 3.13890 3.03738 0.89991 -1.11530 0.91461 -1.22286 3.04512 -1.11725 3.02847 1.01326 -1.07772 3.02773 0.88529 1.05001 -1.12773 3.01302 3.07524 0.89750 -1.24494 -1.54629 1.56235 0.56343 -2.61111 2.62137 -0.55318 -1.18801 0.90792 3.00640 0.98820 3.08413 -1.10057 3.12661 -1.06064 1.03784 3.10592 -0.04580 -0.00383 3.12763 -3.10619 0.04180 0.00342 -3.13179 0.00090 3.13500 -3.13058 0.00352 -0.00004 -3.13576 3.13521 -0.00051 3.14153 0.00264 0.00724 -3.13165 -3.14157 -0.00305 -0.00581 3.13271 -3.13541 0.00637 0.00667 -3.13473 -3.14118 0.00056 -0.00007 -3.14151 3.14085 -0.00034 -0.00024 -3.14143 0.00023 -3.14097 -3.14151 0.00047 0.00038 -3.14144 3.14157 -0.00026 -0.00009 -3.14147 3.14111 -0.00027 -0.00022 3.14116 -3.14158 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.008093 0.002190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269651e-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 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 6 33 13 15 15 5 6 21 22 7 23 24 8 25 9 10 26 27 28 11 29 12 30 13 31 13 32 15 16 17 18 34 19 35 20 36 20 37 38 1.4839 0.9924 1.4292 1.4083 1.2538 1.553 1.5445 1.1104 1.1083 1.52 1.1061 1.1076 1.5386 1.1057 1.4202 1.417 1.1081 1.1038 1.1056 1.4083 1.0967 1.4135 1.0971 1.4132 1.0943 1.4148 1.0899 1.4917 1.4202 1.4198 1.4092 1.095 1.4106 1.093 1.4156 1.0952 1.4153 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 5 5 5 6 6 21 4 4 4 7 7 23 1 1 1 4 4 8 5 5 9 6 6 6 26 26 27 7 7 11 7 7 12 9 9 13 10 10 13 2 2 11 15 15 16 2 2 3 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 15 6 21 22 21 22 22 7 23 24 23 24 24 4 8 25 8 25 25 9 10 10 26 27 28 27 28 28 11 29 29 12 30 30 13 31 31 13 32 32 11 12 12 16 17 17 3 14 14 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 107.9557 125.2774 112.5612 109.611 109.5658 109.1093 109.3901 106.4141 112.5889 107.9061 108.5277 110.7057 110.0421 106.8703 110.6581 110.8219 102.6753 112.7814 109.5081 109.9225 120.8597 121.2915 117.8229 110.9627 110.2892 111.077 108.3671 107.621 108.4198 121.138 119.5188 119.3407 122.2677 119.2401 118.4913 119.6004 121.4223 118.976 118.2831 121.1295 120.5865 113.1087 126.0037 120.8874 117.5164 122.6472 119.8364 124.4146 110.6619 124.9235 120.0916 118.5654 121.343 119.8413 119.2858 120.8729 120.0105 119.9197 120.0698 120.2124 119.8253 119.9623 120.0079 120.007 119.9852 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 33 33 33 15 15 13 13 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 23 23 24 24 1 1 1 4 4 4 25 25 25 5 5 10 10 5 5 9 9 7 7 29 29 7 7 30 30 9 9 31 31 10 10 32 32 16 16 17 17 15 15 17 17 15 15 16 16 14 14 34 34 14 14 35 35 16 16 36 36 17 17 37 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 13 13 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 8 25 11 12 3 14 7 23 24 7 23 24 7 23 24 1 8 25 1 8 25 1 8 25 9 10 9 10 9 10 26 27 28 26 27 28 26 27 28 11 29 11 29 12 30 12 30 13 31 13 31 13 32 13 32 2 12 2 12 2 11 2 11 2 3 2 3 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 -67.7171 58.1655 175.5007 -178.6712 1.1803 -0.1835 179.8303 174.0579 51.5877 -63.8757 52.4326 -70.0377 174.499 -63.9904 173.5393 58.076 -61.7414 173.4819 50.7385 60.1686 -64.6081 172.6485 176.2075 51.4308 -71.3126 -88.7939 89.3135 32.0867 -149.8059 149.9998 -31.8928 -68.0609 52.0315 172.2645 56.6263 176.7188 -63.0483 179.1378 -60.7697 59.4632 177.9504 -2.6282 -0.2209 179.2005 -177.9629 2.4066 0.2001 -179.4304 0.0498 179.6251 -179.3726 0.2027 -0.0066 -179.6636 179.6265 -0.0305 180.0131 0.1531 0.4274 -179.4326 -180.0142 -0.1734 -0.3553 179.4856 -179.6839 0.3299 0.3388 -179.6473 -179.9804 0.0294 -0.0025 -179.9927 179.9635 -0.0157 -0.0132 -179.9924 0.0112 -179.9664 -179.9989 0.0235 0.0202 -179.9939 179.9991 -0.0151 -0.0042 -179.9915 179.9733 -0.014 -0.0116 179.9758 -179.9974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 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12.139250 11.546219 13.422525 12.890552 13.770738 3.277835 2.591490 4.753759 4.366294 2.530776 1.786554 1.792148 0.000000 4.385186 4.539438 6.365576 3.475229 2.763018 4.572892 2.180475 5.713715 1.096669 3.427420 2.167819 3.931718 3.429578 6.877932 5.870412 8.228501 6.774987 9.301302 8.047449 9.223758 3.056383 4.192501 2.517354 3.745179 5.153492 5.548605 6.528432 6.241269 0.000000 5.639791 4.685892 4.712996 3.484309 2.763944 4.720761 2.174878 5.718122 3.426473 1.097070 3.907232 2.163521 3.417882 6.652442 5.169266 7.519168 7.410896 8.902678 8.812107 9.479459 4.075372 3.083569 3.746615 2.509810 4.635562 6.094621 6.646241 5.496439 4.338348 0.000000 6.837996 2.529583 4.795739 5.451458 4.744109 6.803558 3.461406 7.801978 2.188068 3.904312 1.094319 3.441251 2.166329 4.620837 3.935371 6.029146 4.310249 6.960779 5.542493 6.757151 4.966281 5.805562 4.825083 5.556600 7.366123 7.528658 8.737063 8.134985 2.516255 5.001264 0.000000 7.698847 2.817965 2.213714 5.457404 4.745539 6.900446 3.465995 7.801740 3.925013 2.186002 3.448067 1.089911 2.181495 4.308768 2.822532 5.047529 5.279536 6.444823 6.627819 7.126799 5.652632 5.064589 5.565411 4.810408 7.008786 7.937525 8.820423 7.575595 5.021584 2.500436 4.338690 0.000000 0.992388 8.363658 9.751373 2.719537 3.429670 2.023511 4.568994 2.643361 4.796638 5.798643 6.122638 6.954016 7.073884 10.719354 9.552173 11.989635 10.749515 13.151028 12.034497 13.173753 2.548944 3.689921 2.984365 4.086019 2.866389 2.569143 2.909781 3.684246 4.196469 6.043228 6.599515 7.900344 0.000000 12.104513 4.035747 2.526502 9.906502 9.244172 11.425950 7.783213 12.219764 7.580838 6.782197 6.375061 5.388821 5.144769 2.168656 2.657595 1.094978 3.440018 2.188653 3.923022 3.448039 9.811706 9.538245 9.897945 9.458404 11.666916 12.140374 13.289788 11.989349 8.526628 7.229578 6.520798 4.730014 12.123420 0.000000 10.115058 2.393373 4.027363 8.427881 7.762727 9.897670 6.293000 10.774469 5.339042 6.082692 3.940070 4.914208 3.655067 2.174527 2.775700 3.443287 1.092982 3.926065 2.183283 3.445715 7.967771 8.500328 8.031011 8.403310 10.416655 10.454923 11.788354 10.921043 5.866489 7.043898 3.359565 5.170706 9.874967 4.333026 0.000000 14.201980 5.814640 4.941833 12.092709 11.442373 13.629772 9.938554 14.404705 9.498619 9.088793 8.163350 7.675685 7.145520 3.443803 4.662966 2.173731 3.928377 1.095218 3.444504 2.181081 11.866269 11.796113 11.999195 11.758565 13.955467 14.218342 15.483593 14.233976 10.321197 9.643020 8.019284 7.150861 14.123018 2.525114 5.021280 0.000000 12.534703 4.810003 5.849524 10.901312 10.269670 12.363314 8.807523 13.187742 7.811768 8.569196 6.428424 7.340911 6.148190 3.441782 4.724560 3.923648 2.174074 3.443944 1.095356 2.179808 10.379275 10.962221 10.498085 10.916210 12.915943 12.795522 14.202439 13.334715 8.244084 9.495821 5.733107 7.443044 12.231673 5.018371 2.516275 4.349101 0.000000 14.379510 6.096294 6.188912 12.506208 11.864497 14.025479 10.350396 14.818118 9.584377 9.808473 8.177117 8.440910 7.525414 3.925121 5.415675 3.438928 3.441636 2.180887 2.180420 1.095799 12.097894 12.392738 12.244113 12.367305 14.487970 14.495302 15.876106 14.813450 10.197955 10.574664 7.704966 8.220375 14.161560 4.356363 4.351602 2.512386 2.510057 0.000000 1.2755519 0.0939327 0.0906380 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= 220 220 221 221 221 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 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= 12246 NPrTT= 62602 LenC2= 9580 LenP2D= 30231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.727150223944 -882.862062730992 -0.134912507048 -882.961210621363 -0.099147890371 -882.258034309714 0.703176311649 -883.062014927204 -0.803980617491 -883.114973441001 -0.052958513797 -883.126829473645 -0.011856032644 -883.127361740584 -0.000532266939 -883.127387179627 -0.000025439042 -883.127402750923 -0.000015571296 -883.127346900743 0.000055850180 -883.127347167425 -0.000000266682 -883.127347150994 0.000000016430 -883.127347247517 -0.000000096523 -883.127347257571 -0.000000010054 -883.127347257953 -0.000000000382 -883.127347258052 -0.000000000099 -883.127347258077 -0.000000000025 -883.127347258 18 8.796743803938e+02 -4.820599841889e+03 1.677050375970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68299643e-01 2.63055953e-01 -6.26107115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011336951 -0.026661108 -0.008537548 0.004652239 -0.007583046 -0.009859173 -0.010585572 0.044138000 0.056454321 -0.003591486 0.000834641 0.007496150 -0.003061577 -0.009756621 -0.000199129 0.000621189 0.009126423 0.007602111 -0.009490033 -0.006366571 0.002358589 -0.008266390 0.002028799 0.006223932 -0.002935407 -0.000945646 -0.005297555 -0.001619707 0.000735937 0.001776548 -0.000574788 0.000316988 -0.000113868 0.003139723 0.004295168 0.013961236 0.003926851 -0.002287294 -0.009235254 -0.005698828 0.005061390 0.007178237 0.018663371 -0.033796346 -0.046195445 -0.000653953 0.006193972 0.007428319 -0.006645757 -0.008091089 -0.007567024 0.006859453 0.006159195 0.005001724 0.000600744 -0.006548056 -0.007063647 0.011745430 -0.000848994 -0.003632927 -0.001716601 -0.000180786 -0.003018502 0.000018124 -0.000197020 0.001523038 0.001323629 0.004559249 0.000497543 -0.000220703 0.003248230 0.000728416 0.004946539 0.007522376 -0.000544515 0.005582534 0.002556118 -0.006402807 -0.004104787 -0.001863768 0.000076614 0.001362655 0.004041984 0.005736024 -0.003172582 -0.001997787 -0.002835345 -0.002466695 0.000134466 0.003713399 0.003494624 -0.000702022 -0.002763723 -0.001411931 -0.001123175 -0.001797535 0.004417791 0.007790865 -0.011630024 -0.001668653 0.000256722 0.000740032 0.000362253 0.000783133 0.000779789 0.003031448 0.002147141 0.001558052 0.000947651 -0.002627665 -0.002962409 0.003526152 -0.000353801 -0.001177644 0.056454321 0.010361136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.139501431970 -883.139721075538 -0.000219643568 -883.139718838313 0.000002237225 -883.139722978163 -0.000004139849 -883.139657069153 0.000065909009 -883.139657295400 -0.000000226247 -883.139657180523 0.000000114877 -883.139657383034 -0.000000202511 -883.139657392470 -0.000000009436 -883.139657392976 -0.000000000507 -883.139657393060 -0.000000000084 -883.139657393070 -0.000000000010 -883.139657393 12 8.786916338689e+02 -4.775080265380e+03 1.654872041267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819841 -18.764965 -18.755721 -10.038276 -9.972751 -9.951563 -9.932807 -9.923078 -9.920970 -9.919586 -9.919524 -9.919129 -9.915025 -9.911471 -9.909272 -9.907336 -9.906727 -9.899631 -9.897007 -9.891051 -1.016626 -0.944419 -0.922103 -0.792839 -0.783553 -0.728871 -0.709174 -0.690351 -0.687115 -0.681190 -0.653283 -0.610811 -0.575527 -0.563855 -0.557542 -0.542784 -0.533956 -0.511233 -0.487992 -0.445919 -0.438922 -0.432972 -0.423672 -0.417010 -0.411634 -0.410519 -0.402624 -0.397797 -0.389828 -0.385945 -0.379123 -0.378084 -0.368883 -0.351944 -0.348466 -0.335243 -0.330352 -0.323951 -0.322817 -0.317747 -0.311601 -0.305794 -0.299596 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13239 0.85946 0.94847 0.91226 1.31366 1.13900 0.97552 0.52647 0.42485 0.20773 1.13230 0.85937 0.94286 0.89732 1.00219 1.22806 1.21463 0.19843 0.44625 0.39035 1.13252 0.85916 0.97463 0.86103 1.30237 1.03118 1.04564 0.43106 0.36490 0.23999 1.17434 0.81419 0.72860 0.61219 0.86049 0.88060 0.90944 0.06115 0.14368 0.23456 1.17424 0.81416 0.71963 0.69859 0.86153 0.89245 0.92634 0.07266 0.16494 0.22582 1.17449 0.81413 0.74464 0.52998 0.88395 0.79299 0.84861 0.06185 0.04243 0.14516 1.17442 0.81396 0.75604 0.40539 0.90631 0.78163 0.88715 -0.15197 0.11529 -0.19778 1.17425 0.81431 0.72597 0.68883 0.91631 0.88413 0.91124 0.21592 0.16126 0.22447 1.17439 0.81404 0.75135 0.55111 0.91510 0.79530 0.90240 0.09724 0.24022 0.15108 1.17439 0.81399 0.74978 0.57514 0.91501 0.78771 0.90860 0.08185 0.23028 0.16867 1.17435 0.81406 0.74947 0.55887 0.92329 0.79820 0.90343 0.08803 0.22533 0.17690 1.17435 0.81405 0.75105 0.54822 0.92674 0.79592 0.90442 0.03187 0.23300 0.14546 1.17446 0.81402 0.77231 0.32943 0.72401 0.85764 0.94536 -0.08145 0.15021 -0.05935 1.17435 0.81390 0.75400 0.47217 0.88614 0.81844 0.90599 -0.06836 0.17018 -0.14228 1.17462 0.81384 0.80442 0.24548 0.87142 0.74721 0.82617 0.09224 0.16041 0.10527 1.17441 0.81402 0.75589 0.55842 0.91253 0.76341 0.92717 0.02709 0.21121 0.18678 1.17441 0.81400 0.75581 0.56353 0.94396 0.76378 0.89455 0.10247 0.21212 0.10569 1.17441 0.81415 0.75575 0.52479 0.92977 0.77940 0.89759 0.08556 0.21962 0.04079 1.17441 0.81414 0.75582 0.51935 0.90910 0.78064 0.91614 -0.04227 0.22486 0.16435 1.17445 0.81415 0.75996 0.52615 0.93666 0.76194 0.89337 0.12880 0.19745 0.02975 0.51223 0.27739 0.51194 0.27744 0.50954 0.25592 0.51313 0.28057 0.51859 0.26725 0.50950 0.28779 0.50844 0.24945 0.50856 0.27407 0.51592 0.24623 0.51565 0.25041 0.51249 0.23912 0.50641 0.19129 0.49073 0.18656 0.51043 0.22014 0.51238 0.22138 0.51522 0.25062 0.51530 0.25302 0.51529 0.25139 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.439815 -0.311755 -0.242481 -0.419241 -0.550385 -0.038218 0.509561 -0.716681 -0.392228 -0.405427 -0.411933 -0.325083 0.373386 0.215472 0.158923 -0.330938 -0.330318 -0.221843 -0.216542 -0.222682 0.210379 0.210616 0.234550 0.206306 0.214156 0.202717 0.242109 0.217369 0.237851 0.233942 0.248392 0.302299 0.322709 0.269428 0.266242 0.234156 0.231684 0.233323 0.00000 3.01411567e-01 4.52450778e-01 -9.16254011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7661 1.1500 -2.3289 2.7080 -101.2213 -123.0375 -110.5876 -11.4090 -4.3486 3.3868 10.3941 -11.4220 1.0278 -11.4090 -4.3486 3.3868 277.9931 -10.1886 -68.0062 10.0728 92.1111 -38.8090 -10.1173 -12.1013 -17.0989 10.7402 -13502.3368 -508.8061 -808.9232 -465.6991 -54.9314 -13.4297 -82.9160 16.2391 -63.3474 -2576.8743 -2206.2636 -221.7058 35.5806 15.4638 -10.2996 0 -883.1396574 4.71E-9 1.529E-5 7.7277958,-8.4919734,0.7641776,-8.482292,-3.2331079,2.5180089 C01 [X(C17H18O3)] 0.3014116 0.4524508 -0.916254 @ -0.000002630 -0.000017754 -0.000014213 0.000040697 0.000007033 0.000048891 0.000016499 0.000020951 0.000048935 -0.000012738 -0.000004821 -0.000008385 -0.000009548 -0.000002424 -0.000005639 0.000002689 0.000024132 0.000008554 0.000003467 0.000005388 0.000036795 0.000007627 -0.000017788 0.000004977 0.000018500 0.000006357 -0.000020873 -0.000018951 -0.000023050 -0.000009551 -0.000018164 -0.000004198 -0.000013585 0.000003525 -0.000006332 0.000012443 -0.000001278 0.000019003 0.000001640 0.000022369 -0.000000047 -0.000009342 -0.000059760 -0.000039925 -0.000080075 -0.000011825 0.000002382 0.000003273 -0.000010343 -0.000001695 0.000005727 0.000005887 0.000004821 0.000003575 0.000002075 0.000000114 -0.000003114 0.000005822 0.000006640 0.000006675 0.000000299 -0.000001236 -0.000001385 -0.000000888 0.000000118 -0.000000870 0.000003383 -0.000006185 -0.000001104 0.000005404 0.000011445 -0.000000502 0.000000352 0.000000055 0.000000803 0.000000850 0.000006039 -0.000004136 -0.000003817 -0.000002838 -0.000000012 -0.000000728 0.000000586 0.000003252 -0.000000727 0.000000296 -0.000003303 -0.000000678 0.000000599 -0.000000338 0.000005587 0.000002928 -0.000002551 0.000000104 -0.000000490 -0.000004150 0.000001598 -0.000000480 -0.000004084 0.000001048 -0.000001615 0.000004115 0.000002827 0.000005991 -0.000003982 -0.000000337 0.000000467 0.000003371 0.000000282 0.000003013 -0.000002194 0.000001517 0.000002521 0.000000361 252.18009999999987 AuxInfo=1/0/N:8,20,18,19,16,17,4,5,9,10,11,12,6,7,14,13,15,1,3,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;;s2s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000266126 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:8,20,18,19,16,17,4,5,9,10,11,12,6,7,14,13,15,1,3,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;;s2s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2185.inp" -scrdir="/scratch/" chk=000266126-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 000266126 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000090 0.000032 0.113825 0.028055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450524e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.3769617318 236 552 236 72 72 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 0 252.18009999999987 AuxInfo=1/0/N:8,20,18,19,16,17,4,5,9,10,11,12,6,7,14,13,15,1,3,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;;s2s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.440304 0.000000 9.665456 2.356042 0.000000 2.490858 6.508519 7.452859 0.000000 3.032316 5.781893 6.762193 1.552969 0.000000 1.483859 8.018926 8.952980 1.544498 2.576373 0.000000 4.383673 4.263277 5.338122 2.556476 1.520008 3.928784 0.000000 2.488412 8.945391 9.800846 2.567698 3.949397 1.538593 5.123987 0.000000 4.857000 3.684244 5.335513 3.400393 2.557735 4.726769 1.420210 5.862566 0.000000 5.537057 3.783893 4.266021 3.408404 2.560397 4.810143 1.416986 5.867855 2.429691 0.000000 6.242777 2.371688 4.326688 4.631279 3.856527 6.046031 2.463469 7.084124 1.408272 2.810205 0.000000 6.801047 2.534051 2.891375 4.648719 3.871224 6.122196 2.478759 7.097629 2.835120 1.413456 2.460003 0.000000 7.083890 1.429152 2.945233 5.135930 4.360287 6.633859 2.840735 7.619743 2.438520 2.427901 1.413185 1.414824 0.000000 10.812619 2.385544 2.436876 8.802440 8.118425 10.331632 6.600461 11.181115 6.065415 5.921039 4.720055 4.532871 3.766129 0.000000 9.569275 1.408271 1.253761 7.484835 6.779599 9.009677 5.276428 9.885150 4.941029 4.479108 3.717920 3.074261 2.520007 1.491683 0.000000 12.043134 3.692779 2.874918 9.938222 9.268802 11.471480 7.766205 12.283664 7.365667 6.926099 6.061464 5.512752 4.985240 1.420189 2.489886 0.000000 10.945845 2.757239 3.714357 9.124630 8.455442 10.628145 6.950630 11.483771 6.142994 6.539549 4.735595 5.247412 4.165514 1.419782 2.554589 2.457457 0.000000 13.257033 4.836886 4.283545 11.205282 10.547122 12.741685 9.032808 13.538508 8.513476 8.269444 7.155714 6.859601 6.208934 2.451487 3.793731 1.409232 2.833159 0.000000 12.271804 4.167841 4.885008 10.492669 9.842243 11.990469 8.344077 12.819497 7.483634 7.949633 6.076362 6.648914 5.573746 2.449237 3.835653 2.828294 1.410614 2.451777 0.000000 13.363814 5.027878 5.115191 11.457577 10.806112 12.980802 9.289156 13.787045 8.566834 8.719891 7.163936 7.348108 6.456265 2.829322 4.319971 2.446513 2.449971 1.415607 1.415349 0.000000 2.737051 6.258570 7.454830 1.110376 2.191383 2.177448 2.751590 2.847030 3.146072 3.739985 4.297420 4.765622 4.978138 8.543413 7.329832 9.740199 8.726644 10.939216 10.049952 11.080659 0.000000 3.442555 6.456192 7.091722 1.108287 2.189244 2.179534 2.839840 2.747218 3.865845 3.232041 4.899888 4.422483 5.121066 8.631622 7.270092 9.666467 9.093281 10.967573 10.467601 11.331657 1.776716 0.000000 2.599352 6.246127 7.469905 2.165959 1.106084 2.730380 2.173182 4.208205 2.717847 3.421878 4.105256 4.618749 4.872110 8.617394 7.358003 9.836351 8.811439 11.062119 10.164340 11.211691 2.565856 3.083697 0.000000 3.457319 6.283543 6.942724 2.175265 1.107644 2.838264 2.165939 4.216690 3.416609 2.712139 4.596798 4.106380 4.862187 8.537527 7.132242 9.593751 9.011924 10.919747 10.414106 11.291695 3.093779 2.492832 1.778029 0.000000 2.035789 8.412120 9.153304 2.179136 2.747546 1.105703 4.206388 2.179274 5.204654 4.926805 6.528178 6.316062 6.992937 10.704737 9.323031 11.790066 11.098714 13.102640 12.486352 13.423762 3.088995 2.585932 2.932989 2.562567 0.000000 2.825891 8.790538 9.801655 2.809590 4.290335 2.194292 5.264573 1.108058 5.777486 6.080684 6.919163 7.186087 7.541854 10.993732 9.780155 12.130145 11.197705 13.328032 12.487928 13.494524 2.640292 3.037025 4.509102 4.794134 3.105898 0.000000 2.687982 9.978032 10.852914 3.520038 4.753097 2.182514 6.046711 1.103776 6.771308 6.837984 8.045803 8.111293 8.635022 12.239924 10.939398 13.354350 12.522230 14.611507 13.857559 14.846368 3.825442 3.783349 4.848613 4.920593 2.526393 1.793569 0.000000 3.448608 8.982094 9.587259 2.860549 4.256560 2.193859 5.312616 1.105575 6.206962 5.802141 7.335437 7.000977 7.676482 11.125242 9.793418 12.139250 11.546219 13.422526 12.890552 13.770738 3.277835 2.591490 4.753759 4.366295 2.530777 1.786555 1.792148 0.000000 4.385186 4.539437 6.365576 3.475229 2.763017 4.572892 2.180474 5.713716 1.096669 3.427420 2.167818 3.931718 3.429578 6.877932 5.870411 8.228500 6.774987 9.301301 8.047449 9.223758 3.056383 4.192500 2.517354 3.745179 5.153492 5.548605 6.528432 6.241270 0.000000 5.639790 4.685892 4.712997 3.484309 2.763944 4.720761 2.174879 5.718122 3.426473 1.097070 3.907232 2.163522 3.417883 6.652442 5.169267 7.519168 7.410896 8.902679 8.812107 9.479459 4.075371 3.083569 3.746615 2.509810 4.635561 6.094621 6.646241 5.496438 4.338348 0.000000 6.837996 2.529583 4.795739 5.451458 4.744109 6.803558 3.461405 7.801978 2.188068 3.904312 1.094319 3.441251 2.166329 4.620837 3.935371 6.029146 4.310250 6.960779 5.542493 6.757151 4.966280 5.805561 4.825083 5.556600 7.366123 7.528658 8.737063 8.134985 2.516255 5.001265 0.000000 7.698847 2.817966 2.213714 5.457404 4.745538 6.900446 3.465995 7.801740 3.925013 2.186001 3.448068 1.089911 2.181496 4.308768 2.822532 5.047528 5.279536 6.444823 6.627819 7.126799 5.652631 5.064589 5.565411 4.810407 7.008786 7.937526 8.820423 7.575596 5.021584 2.500436 4.338690 0.000000 0.992388 8.363657 9.751374 2.719537 3.429670 2.023512 4.568995 2.643362 4.796638 5.798644 6.122637 6.954016 7.073884 10.719354 9.552174 11.989634 10.749515 13.151028 12.034496 13.173753 2.548944 3.689921 2.984365 4.086019 2.866389 2.569143 2.909782 3.684247 4.196469 6.043229 6.599515 7.900344 0.000000 12.104513 4.035747 2.526501 9.906502 9.244172 11.425950 7.783213 12.219764 7.580838 6.782197 6.375061 5.388821 5.144768 2.168656 2.657595 1.094977 3.440018 2.188653 3.923022 3.448039 9.811706 9.538245 9.897945 9.458404 11.666916 12.140374 13.289788 11.989349 8.526628 7.229578 6.520798 4.730014 12.123420 0.000000 10.115057 2.393373 4.027362 8.427881 7.762727 9.897670 6.293000 10.774469 5.339042 6.082692 3.940070 4.914207 3.655066 2.174527 2.775700 3.443287 1.092983 3.926065 2.183283 3.445715 7.967770 8.500327 8.031011 8.403310 10.416655 10.454922 11.788354 10.921043 5.866489 7.043898 3.359564 5.170706 9.874967 4.333026 0.000000 14.201980 5.814641 4.941832 12.092709 11.442373 13.629772 9.938554 14.404705 9.498619 9.088793 8.163351 7.675685 7.145519 3.443803 4.662966 2.173731 3.928377 1.095218 3.444504 2.181081 11.866269 11.796112 11.999195 11.758565 13.955467 14.218342 15.483593 14.233976 10.321197 9.643020 8.019284 7.150861 14.123018 2.525114 5.021280 0.000000 12.534703 4.810002 5.849523 10.901312 10.269670 12.363314 8.807522 13.187742 7.811768 8.569196 6.428424 7.340911 6.148189 3.441781 4.724559 3.923648 2.174074 3.443943 1.095356 2.179808 10.379275 10.962221 10.498085 10.916210 12.915943 12.795522 14.202439 13.334715 8.244083 9.495822 5.733107 7.443044 12.231673 5.018370 2.516275 4.349101 0.000000 14.379510 6.096294 6.188912 12.506208 11.864496 14.025479 10.350396 14.818118 9.584377 9.808473 8.177117 8.440910 7.525414 3.925121 5.415674 3.438928 3.441636 2.180887 2.180420 1.095800 12.097894 12.392738 12.244112 12.367305 14.487970 14.495303 15.876106 14.813450 10.197955 10.574664 7.704966 8.220376 14.161560 4.356363 4.351602 2.512386 2.510057 0.000000 C17H18O3 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 0 252.18009999999987 AuxInfo=1/0/N:8,20,18,19,16,17,4,5,9,10,11,12,6,7,14,13,15,1,3,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:38OOO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s6;s7;s7;s9;s10;s2s11s12;;s2s3s14;s14;s14;s16;s17;s18s19;s4;s4;s5;s5;s6;s8;s8;s8;s9;s10;s11;s12;s1;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2755519 0.0939327 0.0906380 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 9580 LenP2D= 30231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -882.752104656992 -882.873324199560 -0.121219542569 -882.922098645214 -0.048774445653 -882.428981042822 0.493117602392 -883.100244461624 -0.671263418802 -883.132720411015 -0.032475949391 -883.139287176173 -0.006566765157 -883.139525077978 -0.000237901805 -883.139557817866 -0.000032739888 -883.139564745906 -0.000006928040 -883.139613644417 -0.000048898511 -883.139613961520 -0.000000317104 -883.139613944012 0.000000017508 -883.139614065893 -0.000000121881 -883.139614075555 -0.000000009662 -883.139614076427 -0.000000000872 -883.139614076530 -0.000000000103 -883.139614076546 -0.000000000016 -883.139614077 18 8.786918244987e+02 -4.775080720006e+03 1.654872319699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729819. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.93D+02 1.31D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.40D+02 2.17D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.91D-01 7.74D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.91D-04 1.30D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 76 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.99D-08 1.58D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.24D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.42D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.737 4.994 188.062 15.230 -0.244 102.361 491.715 4.556 424.710 41.408 -0.716 157.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3192S Sun Mar 4 10:19:29 2018 -18.81984 -18.76496 -18.75572 -10.03827 -9.97275 -9.95156 -9.93279 -9.92307 -9.92096 -9.91958 -9.91951 -9.91912 -9.91503 -9.91147 -9.90927 -9.90734 -9.90673 -9.89963 -9.89701 -9.89105 -1.01662 -0.94442 -0.92211 -0.79283 -0.78355 -0.72887 -0.70917 -0.69035 -0.68711 -0.68119 -0.65328 -0.61081 -0.57553 -0.56385 -0.55754 -0.54278 -0.53396 -0.51123 -0.48798 -0.44591 -0.43892 -0.43297 -0.42367 -0.41701 -0.41163 -0.41051 -0.40262 -0.39780 -0.38983 -0.38594 -0.37912 -0.37809 -0.36889 -0.35194 -0.34846 -0.33524 -0.33035 -0.32395 -0.32282 -0.31775 -0.31160 -0.30579 -0.29960 -0.29270 -0.28424 -0.26831 -0.24214 -0.23933 -0.23198 -0.23033 -0.22032 -0.20504 -0.09342 -0.04937 -0.04178 -0.03288 0.00160 0.04290 0.05727 0.08559 0.09148 0.09260 0.10154 0.10201 0.10650 0.11499 0.12052 0.12247 0.12941 0.13025 0.13864 0.14513 0.15129 0.15857 0.16201 0.16406 0.16764 0.17287 0.17835 0.18393 0.18721 0.19561 0.20118 0.20292 0.21196 0.22686 0.23091 0.23706 0.24506 0.25354 0.25987 0.26339 0.27448 0.27505 0.27816 0.28067 0.28980 0.30256 0.31086 0.31448 0.32070 0.32299 0.33029 0.33558 0.34253 0.34327 0.34792 0.35510 0.35862 0.35986 0.36450 0.36899 0.37507 0.37994 0.38355 0.39155 0.39413 0.39537 0.39952 0.40537 0.41268 0.41900 0.42660 0.43309 0.43610 0.44699 0.45632 0.46273 0.47068 0.47652 0.48696 0.49986 0.50460 0.52068 0.52670 0.54856 0.57485 0.58420 0.60217 0.60383 0.61592 0.62137 0.63944 0.65103 0.65303 0.66552 0.68326 0.70202 0.71490 0.72837 0.74581 0.76214 0.78773 0.79260 0.82123 0.84206 0.85672 0.87103 0.87484 0.88736 0.90890 0.91942 0.92602 0.93289 0.94867 0.96522 0.98360 0.99673 1.00895 1.01366 1.03466 1.03578 1.05159 1.05697 1.07961 1.09369 1.10005 1.10812 1.11257 1.11942 1.17468 1.18492 1.19968 1.22440 1.24055 1.26473 1.28745 1.30045 1.33105 1.38048 1.43160 1.47666 1.48188 1.64018 1.68650 1.75327 22.26773 22.32319 22.47130 22.48368 22.53663 22.54370 22.57478 22.57799 22.60657 22.62983 22.65258 22.65533 22.66888 22.68229 22.71563 22.76247 22.78244 41.49286 41.51678 41.55117 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 O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.439823 -0.311794 -0.242543 -0.419360 -0.550442 -0.037997 0.509524 -0.716780 -0.392156 -0.405385 -0.411923 -0.325257 0.373522 0.215564 0.159007 -0.330990 -0.330271 -0.221853 -0.216631 -0.222647 0.210379 0.210630 0.234558 0.206335 0.214098 0.202723 0.242122 0.217370 0.237846 0.233927 0.248387 0.302302 0.322714 0.269463 0.266223 0.234154 0.231710 0.233293 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.117109 -0.311794 -0.242543 0.001648 -0.109548 0.176101 0.509524 -0.054566 -0.154310 -0.171457 -0.163536 -0.022955 0.373522 0.215564 0.159007 -0.061527 -0.064049 0.012301 0.015079 0.010647 0.00000 2.99865413e-01 6.77760902e-01 7.65172841e-01 3.28736785e+02 4.99408079e+00 1.88061620e+02 1.52302922e+01 -2.43690635e-01 1.02361044e+02 -9.3429 -5.8050 -5.0868 -0.0013 -0.0008 -0.0006 8.7526 18.0304 23.2200 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 7.9706 17.7798 23.0490 30.1274 51.0627 77.3135 79.2767 112.4370 148.8533 159.2434 191.2371 219.5525 230.6167 270.4024 309.0227 314.9961 325.2328 366.1612 400.3094 403.1919 410.7397 434.2679 440.7885 459.2202 465.6766 526.6440 562.1234 613.8972 627.9203 669.5606 671.2234 700.1169 722.6874 743.7169 768.9182 793.8152 801.0684 819.3875 827.0767 839.2354 858.7158 864.7413 909.9721 946.5846 955.0910 959.4348 980.6520 990.2889 996.7914 1007.4511 1009.4018 1014.7026 1021.7976 1029.3874 1040.8533 1077.7467 1085.5153 1100.5737 1126.6775 1151.3813 1154.4878 1174.1476 1181.1702 1196.3677 1220.0076 1237.1065 1245.5064 1260.7358 1294.8228 1306.8760 1314.6764 1320.3550 1346.7012 1369.8707 1379.1407 1383.2662 1390.1680 1411.2498 1438.0146 1452.6718 1467.7282 1470.9282 1475.8203 1483.3434 1490.2897 1582.4098 1585.2991 1609.9891 1616.3851 1624.0617 2963.8928 2971.9759 2987.3618 3016.3700 3031.9906 3054.2438 3068.7623 3091.0927 3124.2062 3127.1588 3131.0557 3143.5967 3156.2772 3163.7800 3168.2631 3182.1776 3211.0962 3537.7368 3.8525 5.2063 3.9061 4.4184 5.3060 4.9102 6.2394 2.9218 4.7151 4.2534 4.5203 1.7988 1.7779 4.5527 1.9138 1.7615 3.1827 3.1995 3.5081 2.8435 2.9696 4.4984 3.5718 5.6606 2.4363 3.1412 4.1694 6.4388 6.9500 6.4965 5.1764 1.6406 3.9668 5.5444 1.5185 2.0854 4.2371 2.5274 3.0610 1.4179 1.8817 1.2456 1.8038 1.4814 1.4178 1.3675 1.3434 6.2789 1.3851 3.3876 1.3305 3.6841 2.4139 1.8673 2.4507 1.7401 1.6090 1.7440 1.3354 2.0806 1.7547 1.0563 1.1344 1.3761 2.7274 3.9281 1.4171 1.3194 1.3256 1.2707 1.3171 1.3909 1.5465 1.1790 5.7413 1.2226 10.0731 3.1008 2.2470 1.0870 1.0539 1.0502 2.2495 1.1151 2.5275 7.0526 6.7765 6.0847 6.6354 10.4927 1.0598 1.0391 1.0607 1.0927 1.0910 1.1024 1.0973 1.0994 1.0903 1.0900 1.0855 1.0893 1.0941 1.0954 1.0984 1.0969 1.0940 1.0657 0.0001 0.0010 0.0012 0.0024 0.0082 0.0173 0.0231 0.0218 0.0616 0.0635 0.0974 0.0511 0.0557 0.1961 0.1077 0.1030 0.1984 0.2527 0.3312 0.2724 0.2952 0.4998 0.4089 0.7033 0.3113 0.5133 0.7762 1.4297 1.6145 1.7160 1.3741 0.4738 1.2207 1.8069 0.5290 0.7743 1.6020 0.9998 1.2337 0.5884 0.8175 0.5488 0.8800 0.7821 0.7620 0.7416 0.7612 3.6279 0.8109 2.0257 0.7987 2.2349 1.4849 1.1658 1.5643 1.1908 1.1171 1.2446 0.9988 1.6251 1.3780 0.8580 0.9325 1.1605 2.3918 3.5420 1.2952 1.2356 1.3094 1.2787 1.3412 1.4286 1.6525 1.3035 6.4339 1.3783 11.4696 3.6386 2.7377 1.3515 1.3377 1.3388 2.8867 1.4456 3.3073 10.4049 10.0341 9.2926 10.2143 16.3058 5.4853 5.4076 5.5772 5.8576 5.9091 6.0590 6.0885 6.1891 6.2704 6.2803 6.2702 6.3421 6.4216 6.4601 6.4958 6.5442 6.6461 7.8585 1.4832 0.3852 0.0507 1.2950 1.4589 0.8295 0.4233 1.2338 1.5605 0.3921 3.0464 6.9783 1.2015 0.2279 45.4049 121.6245 22.0467 0.5495 1.8601 0.0430 0.0768 19.0612 0.5210 8.5286 2.8203 14.9285 16.7010 1.0791 0.2976 13.7244 19.2730 83.4815 0.4289 5.5639 0.6893 23.8924 3.4637 22.6362 18.8181 4.0913 53.2861 0.0339 4.2065 4.3492 3.1189 3.3118 1.2854 5.1141 0.0533 1.5255 0.4179 187.4830 20.5610 68.3133 148.5864 0.7033 7.6318 29.9308 44.9122 307.7245 18.0611 0.0808 85.0149 111.3040 10.6695 377.7227 0.9221 6.8495 5.0088 2.7585 0.6008 6.0322 10.7304 29.3678 9.2068 18.4798 3.5426 8.2788 13.5669 1.0928 7.2839 11.8404 6.5435 16.1884 137.4393 15.0251 15.8085 11.6012 3.4554 143.9588 7.0412 28.9911 34.1494 7.6298 12.3198 14.4786 73.7494 34.8386 16.5327 21.8302 0.0904 10.9727 16.9491 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