Gaussian 09 GINC-KIMIK2077 CBGUSER 000269554 EM64L-G09RevD.01 27-Feb-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 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,8,9,16,15,6,11,12,10,14,13,7,5,4,3,1,2/E:(8,9)(17,18)/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:36OOOOCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s8;s7s9;s1;s2s11;s3s7;s4s10;s13;s14s15;s3;s4;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32630.inp" -scrdir="/scratch/" chk=000269554.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 000269554 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 5 11 5 12 13 17 14 18 6 7 8 19 20 10 13 9 21 22 10 23 24 14 12 25 26 27 28 15 16 16 29 30 31 32 33 34 35 36 1.4508 1.4513 1.4461 1.4467 1.3982 1.4539 1.3856 1.4466 1.5327 1.5177 1.5269 1.1079 1.1075 1.4016 1.413 1.5298 1.1055 1.1108 1.5018 1.1123 1.1134 1.4228 1.5329 1.1014 1.0998 1.1068 1.0987 1.3978 1.3942 1.3971 1.0884 1.0856 1.0982 1.0923 1.094 1.0978 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 14 1 1 1 2 2 6 5 5 5 8 8 19 5 5 10 6 6 6 9 9 21 8 8 8 10 10 23 7 7 9 1 1 1 12 12 25 2 2 2 11 11 27 3 3 7 4 4 10 13 13 16 14 14 15 3 3 3 31 31 32 4 4 4 34 34 35 1 2 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 17 18 2 6 7 6 7 7 8 19 20 19 20 20 10 13 13 9 21 22 21 22 22 10 23 24 23 24 24 9 14 14 12 25 26 25 26 26 11 27 28 27 28 28 7 15 15 10 16 16 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.729 109.1229 112.6911 117.5265 106.1574 106.9207 111.1236 107.1415 109.6189 115.403 110.2469 108.9316 108.9827 111.4736 110.8515 106.2389 118.9801 122.8927 118.0502 110.3665 110.4556 109.3813 110.3122 109.9598 106.2813 113.1201 110.3752 109.9743 108.3478 109.6413 105.0584 123.4306 118.9762 117.5776 104.5199 106.5736 105.4832 113.924 114.3635 111.0634 103.6751 107.6093 104.7413 112.7068 115.4773 111.6587 121.1258 116.4013 122.3743 112.6083 125.0132 122.3775 119.8047 119.5255 120.6638 118.4127 121.7741 119.8131 108.9271 110.4551 102.5077 111.6026 111.7849 111.1823 101.6939 110.5061 110.3596 110.9397 110.9237 111.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 11 11 11 5 5 5 12 12 12 5 5 5 17 17 13 13 13 18 18 14 14 14 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 5 5 5 19 19 19 20 20 20 5 5 13 13 5 5 10 10 6 6 6 21 21 21 22 22 22 8 8 23 23 24 24 7 7 9 9 1 1 1 25 25 25 26 26 26 3 3 7 7 4 4 10 10 13 13 29 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 11 11 11 5 5 5 12 12 12 13 13 17 17 17 14 14 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 2 6 7 12 25 26 1 6 7 11 27 28 7 15 31 32 33 10 16 34 35 36 8 19 20 8 19 20 8 19 20 10 13 10 13 10 13 9 21 22 9 21 22 9 21 22 9 14 9 14 3 15 3 15 10 23 24 10 23 24 10 23 24 7 14 7 14 7 14 4 16 4 16 2 27 28 2 27 28 2 27 28 16 29 16 29 15 30 15 30 14 30 14 30 0.7173 114.8515 -118.4055 14.7342 -106.2058 135.6597 -17.2388 -131.2216 102.867 25.8218 -93.7844 147.2743 -100.2752 83.2511 65.399 -57.5099 -176.0499 -175.4321 4.9424 178.1381 60.2943 -64.0996 169.4632 46.8469 -68.6602 -77.0697 160.314 44.8068 45.305 -77.3113 167.1816 -139.3982 43.8593 103.574 -73.1686 -17.4681 165.7893 -60.5579 177.1881 60.5461 60.5534 -61.7006 -178.3426 178.6784 56.4244 -60.2176 4.7272 -176.7443 -178.3719 0.1566 0.2125 176.4723 -176.5587 -0.2989 47.8153 -73.7648 170.7757 170.1536 48.5735 -66.886 -72.9436 165.4763 50.0168 -20.3357 161.1165 102.3781 -76.1696 -143.4804 37.9719 -179.25 0.3868 -0.6354 179.0014 -24.3568 91.7039 -138.3123 91.5718 -152.3674 -22.3836 -139.1918 -23.131 106.8528 176.3268 -2.7828 -0.0989 -179.2085 178.8093 -1.1455 -0.7812 179.2639 0.6268 -179.4175 179.7261 -0.3182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9649 LenP2D= 31881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.80D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00560 0.00663 0.00962 0.01065 0.01121 0.01207 0.01432 0.01703 0.01857 0.01933 0.01968 0.02102 0.02124 0.02147 0.02783 0.02898 0.03082 0.03755 0.04353 0.04512 0.04948 0.04975 0.05192 0.05447 0.05573 0.05928 0.06146 0.07516 0.07838 0.07906 0.09390 0.09654 0.09918 0.09988 0.10120 0.10329 0.10597 0.10654 0.11028 0.11210 0.11917 0.12325 0.12737 0.14769 0.15882 0.15987 0.15995 0.15999 0.16019 0.16051 0.16082 0.16692 0.18882 0.19175 0.22369 0.22693 0.23723 0.24387 0.24770 0.25017 0.25598 0.26265 0.26910 0.28157 0.28328 0.28550 0.29755 0.31162 0.32189 0.32349 0.32452 0.32809 0.32827 0.32998 0.33082 0.33446 0.33547 0.33744 0.33909 0.33933 0.33962 0.34380 0.34390 0.34440 0.34479 0.34990 0.35329 0.35979 0.36942 0.37727 0.38204 0.38519 0.39069 0.40892 0.42661 0.45053 0.45957 0.46167 0.47290 0.48164 0.62016 RFO step: Lambda=-5.02895266D-07. 1 2 3 0.00137798 0.00000197 0.00000000 0.00000339 0.00000291 0.00000291 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 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 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 2.80653 2.79818 2.81688 2.79656 2.69122 2.78916 2.66652 2.76412 2.89644 2.90511 2.90620 2.09216 2.08553 2.69375 2.69840 2.90947 2.08929 2.09039 2.87958 2.09828 2.08778 2.69519 2.91084 2.09275 2.08407 2.08369 2.08248 2.65879 2.66567 2.66273 2.06971 2.06636 2.08915 2.09352 2.08241 2.07897 2.09321 2.09344 1.89143 1.86900 1.98834 2.04960 1.84986 1.89675 1.93858 1.86257 1.93404 1.97615 1.92295 1.89456 1.87574 1.92746 1.95329 1.88803 2.07638 2.13728 2.06903 1.91173 1.93067 1.89811 1.91941 1.92733 1.87631 1.97931 1.91429 1.93948 1.88813 1.90054 1.83593 2.15052 2.08287 2.04969 1.82195 1.90596 1.87889 1.95686 1.97267 1.92239 1.79634 1.92588 1.86318 1.94161 1.98442 1.94471 2.12435 2.04526 2.11228 2.00487 2.15626 2.12206 2.10790 2.07035 2.10463 2.07201 2.12097 2.09015 1.91290 1.93616 1.84939 1.92223 1.93101 1.91109 1.83562 1.94446 1.94437 1.91395 1.91326 1.91081 -0.01468 1.98155 -2.11660 0.35689 -1.73867 2.45755 -0.35281 -2.37238 1.75206 0.56309 -1.51019 2.65716 -1.82017 1.37566 1.18289 -0.94353 -3.01625 -3.11368 0.02606 3.13184 1.05950 -1.07988 3.05979 0.94719 -1.09101 -1.23549 2.93510 0.89689 0.89696 -1.21563 3.02935 -2.48927 0.68673 1.74257 -1.36461 -0.34950 2.82651 -1.12395 3.04070 0.98386 0.96886 -1.14968 3.07666 3.07334 0.95480 -1.10204 0.02537 -3.13257 3.13391 -0.02403 0.03815 3.12344 -3.06917 0.01612 0.78479 -1.32811 2.93255 2.91010 0.79720 -1.22532 -1.30519 2.86510 0.84257 -0.25280 2.90485 1.87475 -1.25079 -2.42185 0.73580 -3.12348 0.01992 0.00271 -3.13708 -0.56035 1.50192 -2.56865 1.50069 -2.72022 -0.50760 -2.59702 -0.53475 1.67786 3.08454 -0.03049 -0.00322 -3.11825 3.13671 -0.01670 -0.00685 3.12293 -0.00160 -3.13160 3.11290 -0.01709 0.00005 0.00005 -0.00006 0.00000 -0.00002 0.00002 -0.00009 0.00004 0.00005 -0.00011 -0.00007 -0.00001 0.00002 -0.00009 -0.00008 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00005 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00005 -0.00003 0.00006 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00008 -0.00019 0.00011 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00000 -0.00008 0.00013 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00006 0.00004 0.00000 0.00005 0.00001 0.00002 0.00004 -0.00005 -0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00003 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00002 -0.00007 -0.00005 -0.00009 0.00002 -0.00018 0.00000 0.00002 -0.00014 0.00004 0.00001 0.00000 0.00007 0.00003 -0.00003 0.00001 0.00005 -0.00013 -0.00002 0.00005 0.00007 0.00023 0.00003 -0.00004 0.00006 -0.00007 -0.00001 0.00003 0.00013 0.00001 0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00019 -0.00015 0.00017 -0.00011 0.00027 0.00024 -0.00028 -0.00012 0.00007 -0.00014 0.00014 0.00013 -0.00026 0.00025 -0.00016 -0.00010 0.00001 -0.00009 0.00006 0.00030 0.00002 -0.00012 -0.00001 -0.00004 -0.00017 0.00007 0.00015 -0.00014 -0.00005 0.00013 -0.00018 0.00012 -0.00004 -0.00008 -0.00001 0.00004 -0.00029 0.00002 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-0.00151 -0.00162 0.00226 0.00214 0.00198 0.00135 0.00097 0.00080 0.00006 -0.00009 -0.00027 -0.00059 -0.00040 -0.00214 -0.00198 -0.00199 -0.00034 -0.00061 0.00100 0.00088 0.00117 -0.00054 -0.00069 -0.00068 -0.00032 -0.00046 -0.00045 -0.00032 -0.00047 -0.00046 0.00017 0.00044 0.00070 0.00098 0.00014 0.00041 0.00082 0.00078 0.00089 0.00060 0.00056 0.00067 0.00091 0.00087 0.00098 -0.00047 0.00003 -0.00074 -0.00025 -0.00015 -0.00033 0.00012 -0.00005 -0.00109 -0.00161 -0.00131 -0.00120 -0.00173 -0.00142 -0.00133 -0.00186 -0.00155 0.00106 0.00057 0.00169 0.00120 0.00143 0.00095 0.00003 0.00029 0.00049 0.00076 -0.00129 -0.00148 -0.00138 -0.00113 -0.00132 -0.00122 -0.00110 -0.00129 -0.00119 0.00014 0.00004 0.00032 0.00022 0.00026 0.00013 -0.00003 -0.00015 -0.00028 -0.00015 -0.00017 -0.00005 0.00000 0.00023 -0.00024 0.00016 -0.00022 -0.00003 -0.00035 0.00016 0.00028 -0.00021 -0.00040 -0.00006 0.00014 -0.00018 -0.00001 0.00000 0.00007 0.00006 -0.00010 -0.00002 0.00008 0.00023 0.00013 0.00006 -0.00003 0.00008 0.00004 0.00002 0.00007 0.00007 0.00004 0.00007 0.00002 0.00015 0.00003 0.00001 0.00004 0.00004 -0.00022 0.00013 0.00011 -0.00009 0.00013 0.00037 -0.00050 0.00053 -0.00028 -0.00017 0.00034 -0.00026 -0.00036 0.00046 -0.00032 0.00011 0.00021 -0.00054 0.00030 0.00070 -0.00026 -0.00002 -0.00004 -0.00023 -0.00016 0.00029 0.00047 -0.00050 0.00007 0.00005 -0.00042 0.00006 -0.00007 0.00001 -0.00036 0.00029 -0.00022 0.00019 0.00021 -0.00013 -0.00022 -0.00010 -0.00005 0.00039 -0.00006 0.00000 -0.00010 0.00034 -0.00024 0.00002 0.00014 -0.00016 0.00006 -0.00016 0.00010 0.00009 -0.00003 -0.00006 0.00021 -0.00012 0.00008 -0.00017 0.00006 -0.00005 0.00004 -0.00010 -0.00015 0.00004 0.00010 0.00009 -0.00249 -0.00164 -0.00195 0.00245 0.00228 0.00240 0.00153 0.00080 0.00084 -0.00004 -0.00033 -0.00024 -0.00108 -0.00117 -0.00264 -0.00250 -0.00242 -0.00050 -0.00098 0.00100 0.00099 0.00106 -0.00056 -0.00118 -0.00098 0.00004 -0.00058 -0.00038 -0.00006 -0.00067 -0.00048 -0.00065 0.00001 -0.00032 0.00034 -0.00068 -0.00002 0.00138 0.00113 0.00150 0.00157 0.00133 0.00169 0.00181 0.00157 0.00194 0.00003 0.00060 -0.00062 -0.00005 -0.00105 -0.00093 -0.00039 -0.00027 -0.00204 -0.00266 -0.00214 -0.00193 -0.00255 -0.00204 -0.00231 -0.00293 -0.00241 0.00150 0.00095 0.00234 0.00178 0.00191 0.00136 -0.00021 0.00026 0.00032 0.00080 -0.00141 -0.00147 -0.00119 -0.00119 -0.00124 -0.00097 -0.00103 -0.00109 -0.00081 0.00050 0.00018 0.00040 0.00008 0.00036 0.00031 -0.00015 -0.00020 -0.00018 -0.00013 0.00014 0.00019 2.80653 2.79841 2.81664 2.79672 2.69100 2.78914 2.66617 2.76428 2.89672 2.90491 2.90580 2.09209 2.08567 2.69356 2.69840 2.90947 2.08936 2.09045 2.87948 2.09826 2.08786 2.69541 2.91098 2.09280 2.08405 2.08377 2.08252 2.65880 2.66574 2.66280 2.06974 2.06643 2.08916 2.09366 2.08244 2.07898 2.09325 2.09348 1.89121 1.86913 1.98846 2.04951 1.85000 1.89712 1.93807 1.86310 1.93376 1.97598 1.92329 1.89431 1.87538 1.92792 1.95296 1.88814 2.07659 2.13675 2.06933 1.91244 1.93041 1.89808 1.91937 1.92710 1.87614 1.97960 1.91476 1.93897 1.88820 1.90059 1.83551 2.15058 2.08280 2.04970 1.82158 1.90625 1.87867 1.95705 1.97288 1.92227 1.79612 1.92579 1.86313 1.94200 1.98436 1.94471 2.12424 2.04560 2.11204 2.00489 2.15639 2.12190 2.10797 2.07019 2.10473 2.07210 2.12094 2.09009 1.91311 1.93604 1.84947 1.92207 1.93106 1.91105 1.83566 1.94435 1.94422 1.91399 1.91335 1.91089 -0.01717 1.97991 -2.11855 0.35934 -1.73639 2.45995 -0.35128 -2.37158 1.75291 0.56305 -1.51052 2.65692 -1.82124 1.37449 1.18024 -0.94603 -3.01867 -3.11418 0.02508 3.13284 1.06049 -1.07882 3.05923 0.94602 -1.09199 -1.23546 2.93452 0.89651 0.89690 -1.21631 3.02887 -2.48992 0.68674 1.74225 -1.36428 -0.35018 2.82648 -1.12257 3.04183 0.98536 0.97042 -1.14836 3.07836 3.07516 0.95637 -1.10010 0.02540 -3.13197 3.13329 -0.02408 0.03710 3.12251 -3.06956 0.01585 0.78275 -1.33077 2.93041 2.90816 0.79465 -1.22736 -1.30750 2.86217 0.84016 -0.25129 2.90580 1.87708 -1.24901 -2.41994 0.73715 -3.12369 0.02018 0.00304 -3.13628 -0.56176 1.50045 -2.56984 1.49951 -2.72146 -0.50857 -2.59806 -0.53584 1.67705 3.08504 -0.03031 -0.00282 -3.11817 3.13707 -0.01639 -0.00700 3.12273 -0.00178 -3.13173 3.11304 -0.01690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000033 0.007709 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057082e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 5 11 5 12 13 17 14 18 6 7 8 19 20 10 13 9 21 22 10 23 24 14 12 25 26 27 28 15 16 16 29 30 31 32 33 34 35 36 1.4852 1.4807 1.4906 1.4799 1.4241 1.476 1.4111 1.4627 1.5327 1.5373 1.5379 1.1071 1.1036 1.4255 1.4279 1.5396 1.1056 1.1062 1.5238 1.1104 1.1048 1.4262 1.5404 1.1074 1.1028 1.1026 1.102 1.407 1.4106 1.4091 1.0952 1.0935 1.1055 1.1078 1.102 1.1001 1.1077 1.1078 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 14 1 1 1 2 2 6 5 5 5 8 8 19 5 5 10 6 6 6 9 9 21 8 8 8 10 10 23 7 7 9 1 1 1 12 12 25 2 2 2 11 11 27 3 3 7 4 4 10 13 13 16 14 14 15 3 3 3 31 31 32 4 4 4 34 34 35 1 2 3 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 17 18 2 6 7 6 7 7 8 19 20 19 20 20 10 13 13 9 21 22 21 22 22 10 23 24 23 24 24 9 14 14 12 25 26 25 26 26 11 27 28 27 28 28 7 15 15 10 16 16 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.3707 107.0859 113.9237 117.4334 105.9892 108.6759 111.0724 106.7175 110.8123 113.2252 110.1767 108.5505 107.4722 110.4353 111.9151 108.176 118.9676 122.4573 118.5466 109.5343 110.6191 108.7535 109.9743 110.428 107.5044 113.4061 109.6805 111.1237 108.1821 108.8929 105.191 123.2155 119.3397 117.4384 104.3899 109.2037 107.6523 112.1198 113.0257 110.1451 102.9225 110.345 106.7526 111.2461 113.6987 111.4239 121.716 117.1848 121.0247 114.8706 123.5443 121.585 120.7738 118.6223 120.5862 118.7172 121.5225 119.7569 109.6011 110.9337 105.9625 110.1359 110.6385 109.4977 105.1733 111.4091 111.4043 109.6613 109.6215 109.4812 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 11 11 11 5 5 5 12 12 12 5 5 5 17 17 13 13 13 18 18 14 14 14 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 5 5 5 19 19 19 20 20 20 5 5 13 13 5 5 10 10 6 6 6 21 21 21 22 22 22 8 8 23 23 24 24 7 7 9 9 1 1 1 25 25 25 26 26 26 3 3 7 7 4 4 10 10 13 13 29 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 5 5 5 11 11 11 5 5 5 12 12 12 13 13 17 17 17 14 14 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 2 6 7 12 25 26 1 6 7 11 27 28 7 15 31 32 33 10 16 34 35 36 8 19 20 8 19 20 8 19 20 10 13 10 13 10 13 9 21 22 9 21 22 9 21 22 9 14 9 14 3 15 3 15 10 23 24 10 23 24 10 23 24 7 14 7 14 7 14 4 16 4 16 2 27 28 2 27 28 2 27 28 16 29 16 29 15 30 15 30 14 30 14 -0.8411 113.5345 -121.2722 20.4485 -99.6185 140.8072 -20.2143 -135.9273 100.3857 32.263 -86.5274 152.2441 -104.288 78.8194 67.7743 -54.0604 -172.8182 -178.4009 1.4934 179.4414 60.7051 -61.8724 175.3129 54.2702 -62.5104 -70.7885 168.1689 51.3883 51.392 -69.6507 173.5688 -142.6248 39.3469 99.8418 -78.1864 -20.0249 161.9469 -64.3975 174.2191 56.371 55.5113 -65.8721 176.2798 176.0895 54.7061 -63.142 1.4536 -179.4828 179.5596 -1.3768 2.1856 178.9599 -175.8506 0.9237 44.9649 -76.0949 168.0227 166.7363 45.6765 -70.2059 -74.782 164.1582 48.2758 -14.4841 166.4356 107.4151 -71.6652 -138.7616 42.1582 -178.962 1.1414 0.1553 -179.7412 -32.1058 86.0537 -147.1727 85.9834 -155.8571 -29.0835 -148.7985 -30.6391 96.1345 176.7311 -1.7469 -0.1843 -178.6623 179.72 -0.9568 -0.3926 178.9306 -0.0919 -179.4273 178.3562 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 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5.252272 5.128057 6.424508 0.000000 2.682227 2.554965 5.066851 6.080069 2.140790 1.103615 3.487426 2.202275 3.491754 3.938354 3.263541 3.511051 4.714341 5.361412 5.940920 6.225706 5.683395 7.527444 1.790519 0.000000 4.631466 3.927140 6.318481 4.814630 3.483428 2.187465 4.000063 1.105603 2.180768 3.496793 5.490158 5.324482 5.426708 4.687069 6.241055 5.948790 7.124683 6.243773 2.573520 2.523168 0.000000 4.108266 2.604796 5.301065 4.597121 2.713824 2.163939 3.187102 1.106189 2.187001 2.945385 4.684061 4.076881 4.503558 4.172630 5.368929 5.249231 6.378893 5.996832 3.088857 2.547837 1.783738 0.000000 4.685902 4.618520 5.642662 2.823463 3.612163 2.891302 3.211958 2.180551 1.110360 2.147279 5.948134 5.909628 4.423859 2.874569 4.807322 4.191209 6.274566 4.203744 2.670719 3.858860 2.429906 3.088905 0.000000 5.298865 4.413813 5.804000 2.426987 3.918655 3.478131 3.387918 2.194777 1.104804 2.152398 6.298992 5.816484 4.541133 2.679258 4.798368 4.050226 6.775932 3.782237 3.789944 4.355563 2.603425 2.472855 1.759657 0.000000 2.120787 2.856927 4.212447 7.921931 2.987166 3.561609 4.336897 4.895053 5.850550 5.531659 1.107434 2.209919 4.780696 6.784102 6.183817 7.073923 4.510733 9.223703 3.996055 3.067975 5.517918 4.899566 6.334348 6.755303 0.000000 2.097433 3.304157 2.960710 7.776966 3.255781 4.381279 4.080068 5.676038 6.235984 5.474645 1.102843 2.217628 3.955430 6.470146 5.255238 6.395265 3.009064 8.908781 4.685819 4.304732 6.508520 5.702227 6.731136 7.142096 1.812159 0.000000 2.869998 2.130846 2.371416 6.691690 2.866364 4.267618 3.279553 4.999078 5.421684 4.548518 2.195328 1.102643 3.097026 5.409934 4.268416 5.310534 3.484839 7.748256 4.975950 4.419369 5.998575 4.636980 6.239534 6.045000 3.096449 2.431960 0.000000 3.322074 2.084365 4.057962 7.664501 3.286651 4.214318 4.299209 4.958673 5.849240 5.417188 2.225222 1.102002 4.601759 6.532495 5.869317 6.737614 4.998988 8.874544 5.085144 3.918804 5.753115 4.445357 6.683337 6.455143 2.454112 2.845668 1.821513 0.000000 4.990944 5.293828 2.600474 4.656964 4.755940 5.985467 3.448174 6.273152 5.451349 3.929424 5.643621 5.367704 2.157652 3.426766 1.095241 2.180717 3.077752 4.946331 6.094506 6.860489 7.314359 6.382842 5.885622 5.868135 6.722530 5.544678 4.610213 6.349336 0.000000 6.207416 6.169448 4.585507 2.772848 5.494263 6.250195 3.957294 5.998916 4.712054 3.472562 7.171407 6.785977 3.434408 2.190524 2.170380 1.093470 5.189171 2.556044 6.273278 7.299510 6.871325 6.210252 4.976396 4.763871 8.139149 7.375975 6.252667 7.740277 2.509127 0.000000 2.476156 4.372914 2.120245 6.452044 3.464190 4.584880 3.351157 5.750928 5.658206 4.560655 3.141342 3.986075 2.762443 5.137756 3.662222 4.785351 1.105528 7.358196 4.408869 5.069310 6.639063 6.128234 5.864447 6.607383 3.999993 2.733634 3.779745 5.003900 3.847648 5.624473 0.000000 3.992212 5.340900 2.138738 6.252686 4.557271 5.804580 3.848657 6.675051 6.224340 4.849884 4.580047 4.989200 2.680140 4.930615 2.872032 4.106655 1.107841 6.837029 5.679465 6.472090 7.651328 6.976853 6.465856 7.002110 5.577480 4.113174 4.411174 6.017437 2.577286 4.680355 1.814590 0.000000 3.635485 4.948894 2.070594 7.443997 4.524080 5.894970 4.340639 6.964502 6.893250 5.637653 3.627652 4.128110 3.332729 6.049156 4.021511 5.385835 1.101963 8.200802 5.956518 6.289938 7.947575 7.104043 7.287761 7.720664 4.580952 2.845402 3.539981 4.997734 3.781874 6.091738 1.815299 1.804594 0.000000 8.093990 7.683756 7.495603 2.047490 6.986896 6.970101 5.739362 6.042813 4.549695 4.438167 9.248331 8.814988 6.093542 3.334508 5.343681 3.941213 8.210232 1.100146 6.916113 8.013651 6.425703 6.367420 4.452432 3.976031 9.968623 9.792047 8.633107 9.636400 6.043449 3.649395 8.304846 7.878049 9.231749 0.000000 7.609416 7.061794 6.463265 2.132908 6.542092 6.908034 5.139276 6.130635 4.707841 4.092528 8.599250 8.010782 5.156803 2.775612 4.197566 2.854820 7.286867 1.107678 7.019573 7.953179 6.776913 6.253830 4.949993 4.231215 9.446980 9.034019 7.633823 8.830071 4.734147 2.355678 7.602472 6.923201 8.216658 1.804798 0.000000 7.427073 7.430041 6.493541 2.132943 6.567357 6.818716 5.153696 6.259013 4.735212 4.113763 8.619844 8.348517 5.166777 2.783900 4.199183 2.851413 6.988558 1.107800 6.641724 7.917435 6.833140 6.679857 4.597182 4.545626 9.442710 8.987405 8.041600 9.289048 4.740740 2.344020 7.143238 6.484974 8.006255 1.804456 1.809042 0.000000 0.6859945 0.3433884 0.2520806 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9621 LenP2D= 31668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.99D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.784391293537 -843.872693024908 -0.088301731370 -844.039820006725 -0.167126981818 -844.045113809255 -0.005293802530 -844.049631741148 -0.004517931892 -844.049836147766 -0.000204406619 -844.049850627047 -0.000014479281 -844.049854931061 -0.000004304014 -844.050192982201 -0.000338051140 -844.050193781066 -0.000000798866 -844.050193602004 0.000000179063 -844.050193935216 -0.000000333212 -844.050193943612 -0.000000008396 -844.050193944618 -0.000000001006 -844.050193944698 -0.000000000080 -844.050193944694 0.000000000004 -844.050193945 16 8.408742105381e+02 -4.854703927888e+03 1.728849599089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.86441604e-01 5.68536851e-01 3.22029761e-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 8 8 8 8 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 -0.002154659 0.006138970 0.019162974 -0.008115829 -0.016303657 -0.016759849 0.007811285 0.000142074 -0.009044123 -0.004828335 -0.005825744 0.000871783 -0.002350897 -0.009004624 0.008617218 -0.001510376 -0.003909651 0.002760934 -0.002204502 -0.003384782 0.002462666 -0.000345850 -0.007546335 -0.003817884 -0.008600891 -0.011147480 -0.002158613 -0.007655617 0.004311323 0.000600871 0.008891227 0.002422654 0.003577663 0.003260310 0.010735679 -0.012505287 -0.003309748 0.003237607 -0.004666911 0.008260611 -0.011146329 0.001446917 0.001156789 -0.000048794 0.000799964 -0.007075168 0.004873855 0.000080370 0.009360912 0.000327107 -0.004589089 -0.002272433 -0.013366658 0.002211648 -0.003316476 0.001770208 -0.000526012 0.000211158 0.004621042 -0.001374343 -0.000703277 -0.000479608 0.000874149 0.000642113 0.001472928 0.002116293 0.000566534 -0.000666285 -0.000919473 0.003803012 0.002472661 0.003570892 0.006487869 -0.000127169 -0.003949321 0.005966528 0.001227512 -0.004576239 0.007193963 0.000461012 0.001812784 0.006224474 0.002858055 -0.000172243 0.001811334 0.003862787 -0.001080645 -0.005047338 0.002812435 -0.000252320 0.001520343 -0.000896304 0.005636465 -0.004480297 0.006743938 0.005709158 0.005688751 0.005855530 0.006356071 -0.007425342 0.004194762 -0.000564842 -0.003331418 0.005975491 -0.006081499 -0.004128759 0.007335792 0.004369875 0.019162974 0.005784257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.062051728220 -844.062082308911 -0.000030580691 -844.062080595060 0.000001713851 -844.062082984211 -0.000002389152 -844.062083012350 -0.000000028139 -844.062083027231 -0.000000014881 -844.062083028738 -0.000000001507 -844.062083028786 -0.000000000048 -844.062083028776 0.000000000011 -844.062083029 9 8.400062410208e+02 -4.814717767866e+03 1.709452809515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789478 -18.765314 -18.758326 -18.757992 -9.996327 -9.955924 -9.950331 -9.947599 -9.941415 -9.934974 -9.931582 -9.910740 -9.909640 -9.904675 -9.900704 -9.887440 -9.883379 -9.882817 -0.969746 -0.964421 -0.938095 -0.882781 -0.779426 -0.734515 -0.699967 -0.672582 -0.670842 -0.637695 -0.622678 -0.601836 -0.560522 -0.556338 -0.552075 -0.510576 -0.487294 -0.469309 -0.449675 -0.440875 -0.435398 -0.423301 -0.418380 -0.411201 -0.392700 -0.392375 -0.385280 -0.379152 -0.374026 -0.366197 -0.362269 -0.349927 -0.347089 -0.343926 -0.340947 -0.319663 -0.303009 -0.295056 -0.291670 -0.279944 -0.276330 -0.270972 -0.265946 -0.258968 -0.224839 -0.215943 -0.197921 -0.192500 -0.180123 -0.037545 -0.022775 0.042464 0.049634 0.055403 0.071199 0.089560 0.093724 0.100411 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-0.08730 0.03541 -0.04969 0.05977 -0.06548 0.21526 -0.20355 -0.10678 -0.13396 -0.00327 0.21190 -0.04868 0.35788 -0.05676 0.00563 0.00523 -0.17758 0.01185 -0.00741 0.02504 0.01317 0.00109 0.01584 0.01173 -0.00040 -0.01681 -0.01894 0.00042 0.03349 -0.02843 -0.02275 0.00422 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85929 0.94285 0.94047 0.96440 1.31249 1.12460 0.19293 0.44678 0.38584 1.13245 0.85925 0.94910 0.92968 1.11059 1.21710 1.06408 0.31959 0.38227 0.30442 1.13232 0.85942 0.93717 0.92675 1.10022 1.23862 1.09032 0.31019 0.38149 0.34271 1.13232 0.85937 0.94360 0.90329 0.95216 1.16683 1.31166 0.14668 0.37054 0.48251 1.17466 0.81359 0.75382 0.58065 0.81126 0.91196 0.69920 -0.00994 0.10281 0.01492 1.17426 0.81412 0.72574 0.63416 0.90917 0.85911 0.90827 0.15180 0.11028 0.17891 1.17434 0.81369 0.74798 0.47097 0.89984 0.90184 0.79874 -0.19343 -0.03881 0.22756 1.17426 0.81425 0.72018 0.64172 0.84971 0.89939 0.91921 0.04180 0.18351 0.18635 1.17423 0.81418 0.72229 0.64374 0.90976 0.85005 0.92405 0.14490 0.10026 0.22590 1.17435 0.81375 0.74908 0.46670 0.90510 0.90729 0.77866 -0.12372 -0.05826 0.23169 1.17444 0.81415 0.75041 0.60173 0.80306 0.96589 0.81307 0.10303 0.19521 0.07621 1.17442 0.81415 0.75055 0.61504 0.78410 0.89151 0.91321 0.09778 0.16687 0.12268 1.17441 0.81383 0.76394 0.35591 0.80045 0.90762 0.82968 -0.00327 -0.06251 0.19918 1.17442 0.81383 0.76869 0.36405 0.79706 0.91762 0.82747 -0.05724 0.00400 0.20833 1.17434 0.81402 0.74744 0.55399 0.91094 0.93739 0.78111 0.02620 0.17286 0.25723 1.17430 0.81410 0.74516 0.53411 0.93513 0.90666 0.80103 0.10712 0.07252 0.28435 1.17439 0.81426 0.74699 0.69220 0.92937 0.91437 0.77902 0.18889 0.17240 0.11673 1.17435 0.81431 0.74807 0.68483 0.76420 0.90701 0.96385 0.10803 0.18154 0.18796 0.51031 0.27654 0.51254 0.26445 0.51490 0.27724 0.51127 0.25283 0.51001 0.26172 0.51084 0.23858 0.51608 0.27373 0.51567 0.26956 0.51134 0.23677 0.51496 0.26652 0.51303 0.24586 0.51583 0.24334 0.50861 0.23749 0.51386 0.27259 0.51518 0.26752 0.51312 0.24403 0.51168 0.26836 0.51188 0.26941 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 O O O O 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 -0.302060 -0.268543 -0.319210 -0.268962 0.147063 -0.465822 0.197276 -0.430380 -0.509357 0.155360 -0.297197 -0.330302 0.220764 0.181765 -0.375526 -0.374461 -0.528619 -0.534154 0.213150 0.223012 0.207863 0.235901 0.228271 0.250574 0.210189 0.214778 0.251888 0.218525 0.241117 0.240826 0.253904 0.213550 0.217300 0.242857 0.219952 0.218709 0.00000 -3.86881238e-01 6.64783270e-01 3.54097924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9834 1.6897 0.9000 2.1522 -82.5571 -99.5183 -110.3248 -1.9118 -1.4837 1.6504 14.9096 -2.0515 -12.8581 -1.9118 -1.4837 1.6504 -47.6173 43.8870 -48.6285 -3.9737 37.9049 -24.6311 -4.0249 13.7522 -0.2700 4.0347 -2955.9387 -1737.8793 -410.8207 -46.7177 17.3005 16.4806 -30.6677 64.0320 -48.5396 -874.8192 -676.5107 -375.6018 6.0516 50.9105 16.8374 0 -844.062083 7.015E-9 5.212E-5 11.084917,-1.5252672,-9.5596498,-1.421389,-1.1031197,1.2270191 C01 [X(C14H18O4)] -0.3868812 0.6647833 0.3540979 @ -0.000079164 0.000165358 0.000039674 -0.000072921 0.000102551 0.000027870 -0.000005950 -0.000071855 0.000028627 0.000113954 0.000001514 -0.000027339 0.000134750 -0.000064320 -0.000121104 -0.000167624 -0.000112910 0.000035614 -0.000138081 -0.000071906 0.000016206 0.000080122 0.000055811 0.000044974 0.000037196 -0.000005178 -0.000010260 0.000105954 0.000015483 0.000041496 0.000082727 -0.000099575 -0.000028528 -0.000027522 0.000070448 -0.000002941 0.000115269 0.000048043 -0.000022178 -0.000147955 -0.000029115 0.000042711 -0.000035123 -0.000055457 -0.000016959 0.000024909 0.000002172 -0.000004847 0.000046913 -0.000040477 -0.000036059 -0.000052851 0.000012562 0.000012245 0.000014054 0.000035080 -0.000009498 0.000024008 0.000012265 -0.000033810 0.000002839 -0.000014329 0.000017806 -0.000020563 -0.000006251 -0.000005997 -0.000033134 -0.000006727 -0.000013754 -0.000001126 -0.000012741 -0.000006914 0.000003795 0.000006145 0.000015067 0.000014194 0.000004520 0.000008135 -0.000046986 -0.000008936 -0.000031109 0.000027936 -0.000012257 0.000001070 0.000013212 0.000006841 -0.000005070 -0.000011532 0.000008495 0.000003133 -0.000021028 0.000012890 0.000019463 -0.000022192 0.000024989 0.000007069 0.000014593 0.000015784 0.000009101 0.000007720 -0.000003120 0.000003453 0.000003970 0.000002123 -0.000007521 0.000015637 0.000012084 0.000010174 232.1473999999999 AuxInfo=1/0/N:18,17,8,9,16,15,6,11,12,10,14,13,7,5,4,3,1,2/E:(8,9)(17,18)/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:36OOOOCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s8;s7s9;s1;s2s11;s3s7;s4s10;s13;s14s15;s3;s4;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000269554 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,8,9,16,15,6,11,12,10,14,13,7,5,4,3,1,2/E:(8,9)(17,18)/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:36OOOOCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s8;s7s9;s1;s2s11;s3s7;s4s10;s13;s14s15;s3;s4;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21927.inp" -scrdir="/scratch/" chk=000269554-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 000269554 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000388 0.000081 0.072407 0.018968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.409594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.1966803006 216 504 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,8,9,16,15,6,11,12,10,14,13,7,5,4,3,1,2/E:(8,9)(17,18)/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:36OOOOCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s8;s7s9;s1;s2s11;s3s7;s4s10;s13;s14s15;s3;s4;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376397 0.000000 2.788499 3.388329 0.000000 6.060444 5.690416 5.637742 0.000000 1.485152 1.490627 3.003254 4.941960 0.000000 2.452096 2.426036 4.483747 5.016091 1.532731 0.000000 2.492153 2.492737 2.491040 3.708426 1.537320 2.563397 0.000000 3.815338 2.995910 5.259190 4.235974 2.518023 1.537892 2.942841 0.000000 4.303579 3.766701 5.083278 2.722804 3.005745 2.513760 2.594938 1.539624 0.000000 3.721513 3.419604 3.772080 2.391240 2.553032 2.873909 1.425469 2.560542 1.523807 0.000000 1.480732 2.362683 3.111880 7.206020 2.405079 3.417474 3.521130 4.690914 5.406150 4.834315 0.000000 2.387242 1.479877 3.032187 6.814587 2.389191 3.569185 3.302710 4.422531 5.124955 4.525963 1.540352 0.000000 2.973534 3.276167 1.424133 4.215325 2.599719 3.888402 1.427934 4.362791 3.880122 2.452825 3.764584 3.548499 0.000000 4.880929 4.646434 4.228467 1.411062 3.863853 4.287305 2.461388 3.856744 2.521708 1.426231 5.980101 5.614746 2.806856 0.000000 4.339592 4.534077 2.416310 3.746814 3.890132 5.011938 2.467697 5.213225 4.356450 2.834740 5.155169 4.860084 1.406968 2.425970 0.000000 5.146135 5.113924 3.721989 2.486103 4.400885 5.188662 2.863915 5.025639 3.839795 2.476173 6.128121 5.767138 2.448204 1.410611 1.409059 0.000000 3.091641 4.492560 1.475961 6.418015 3.821170 5.143505 3.434535 6.143997 5.938331 4.658899 3.508319 3.991245 2.431335 5.040582 3.136308 4.434921 0.000000 7.309971 6.981334 6.491091 1.462709 6.270998 6.455400 4.915880 5.691931 4.182764 3.731782 8.435882 8.009590 5.111139 2.456101 4.275449 2.867236 7.195930 0.000000 2.632204 3.380288 4.747808 5.025172 2.157476 1.107122 2.876148 2.186271 2.725230 3.071469 3.866318 4.345687 4.105624 4.360904 5.132325 5.252272 5.128056 6.424508 0.000000 2.682226 2.554964 5.066851 6.080068 2.140789 1.103615 3.487425 2.202274 3.491754 3.938354 3.263540 3.511051 4.714340 5.361411 5.940919 6.225706 5.683395 7.527445 1.790519 0.000000 4.631466 3.927139 6.318481 4.814630 3.483428 2.187465 4.000063 1.105603 2.180767 3.496793 5.490157 5.324482 5.426708 4.687068 6.241055 5.948791 7.124682 6.243773 2.573520 2.523168 0.000000 4.108266 2.604795 5.301066 4.597120 2.713825 2.163939 3.187102 1.106189 2.187000 2.945384 4.684061 4.076882 4.503558 4.172628 5.368929 5.249231 6.378892 5.996832 3.088857 2.547838 1.783738 0.000000 4.685902 4.618520 5.642662 2.823462 3.612164 2.891302 3.211958 2.180551 1.110361 2.147279 5.948134 5.909628 4.423859 2.874569 4.807322 4.191210 6.274566 4.203745 2.670720 3.858861 2.429906 3.088905 0.000000 5.298864 4.413812 5.804000 2.426986 3.918656 3.478131 3.387918 2.194777 1.104804 2.152398 6.298991 5.816484 4.541133 2.679257 4.798368 4.050226 6.775931 3.782237 3.789943 4.355563 2.603425 2.472854 1.759657 0.000000 2.120787 2.856927 4.212447 7.921931 2.987166 3.561609 4.336897 4.895052 5.850550 5.531659 1.107434 2.209918 4.780696 6.784101 6.183817 7.073923 4.510733 9.223704 3.996055 3.067975 5.517917 4.899566 6.334348 6.755303 0.000000 2.097433 3.304158 2.960710 7.776965 3.255780 4.381278 4.080068 5.676038 6.235984 5.474645 1.102844 2.217627 3.955430 6.470145 5.255238 6.395266 3.009064 8.908782 4.685818 4.304732 6.508519 5.702227 6.731136 7.142096 1.812159 0.000000 2.869998 2.130846 2.371416 6.691690 2.866363 4.267617 3.279553 4.999078 5.421684 4.548518 2.195328 1.102643 3.097026 5.409933 4.268416 5.310534 3.484839 7.748257 4.975950 4.419369 5.998575 4.636980 6.239534 6.045000 3.096448 2.431960 0.000000 3.322075 2.084366 4.057962 7.664501 3.286651 4.214318 4.299209 4.958673 5.849240 5.417187 2.225223 1.102003 4.601759 6.532495 5.869317 6.737614 4.998988 8.874544 5.085144 3.918804 5.753115 4.445357 6.683337 6.455143 2.454112 2.845669 1.821513 0.000000 4.990944 5.293828 2.600474 4.656965 4.755940 5.985466 3.448174 6.273151 5.451349 3.929423 5.643620 5.367704 2.157652 3.426766 1.095241 2.180717 3.077752 4.946332 6.094505 6.860488 7.314359 6.382842 5.885623 5.868134 6.722530 5.544678 4.610212 6.349335 0.000000 6.207416 6.169448 4.585507 2.772849 5.494263 6.250195 3.957295 5.998916 4.712055 3.472562 7.171406 6.785976 3.434408 2.190525 2.170380 1.093469 5.189171 2.556045 6.273278 7.299510 6.871325 6.210252 4.976396 4.763871 8.139149 7.375975 6.252666 7.740277 2.509127 0.000000 2.476157 4.372914 2.120245 6.452044 3.464190 4.584880 3.351157 5.750928 5.658206 4.560654 3.141342 3.986074 2.762443 5.137755 3.662222 4.785352 1.105529 7.358197 4.408869 5.069310 6.639062 6.128234 5.864448 6.607383 3.999993 2.733634 3.779746 5.003900 3.847648 5.624472 0.000000 3.992211 5.340900 2.138737 6.252685 4.557270 5.804579 3.848657 6.675050 6.224340 4.849884 4.580046 4.989199 2.680139 4.930615 2.872032 4.106655 1.107840 6.837029 5.679464 6.472089 7.651327 6.976852 6.465856 7.002109 5.577479 4.113173 4.411174 6.017436 2.577285 4.680355 1.814590 0.000000 3.635485 4.948895 2.070594 7.443997 4.524080 5.894970 4.340639 6.964502 6.893251 5.637653 3.627652 4.128110 3.332729 6.049156 4.021511 5.385835 1.101963 8.200803 5.956517 6.289938 7.947574 7.104044 7.287761 7.720664 4.580952 2.845402 3.539981 4.997734 3.781875 6.091738 1.815299 1.804594 0.000000 8.093990 7.683756 7.495603 2.047491 6.986897 6.970101 5.739362 6.042814 4.549695 4.438168 9.248331 8.814988 6.093542 3.334508 5.343681 3.941213 8.210231 1.100145 6.916113 8.013651 6.425703 6.367419 4.452432 3.976031 9.968623 9.792047 8.633106 9.636399 6.043449 3.649395 8.304846 7.878049 9.231749 0.000000 7.609416 7.061794 6.463265 2.132909 6.542093 6.908033 5.139277 6.130636 4.707842 4.092528 8.599250 8.010782 5.156803 2.775613 4.197566 2.854820 7.286867 1.107678 7.019573 7.953179 6.776913 6.253830 4.949994 4.231215 9.446980 9.034019 7.633822 8.830071 4.734147 2.355678 7.602472 6.923201 8.216658 1.804798 0.000000 7.427072 7.430040 6.493541 2.132943 6.567357 6.818715 5.153696 6.259012 4.735212 4.113763 8.619843 8.348517 5.166777 2.783900 4.199183 2.851412 6.988557 1.107801 6.641723 7.917434 6.833140 6.679856 4.597182 4.545625 9.442710 8.987404 8.041599 9.289048 4.740740 2.344020 7.143238 6.484973 8.006255 1.804456 1.809042 0.000000 C14H18O4 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 0 232.1473999999999 AuxInfo=1/0/N:18,17,8,9,16,15,6,11,12,10,14,13,7,5,4,3,1,2/E:(8,9)(17,18)/CRV:5.3,6.3,10.3,11.3,12.3,13.3/rA:36OOOOCCC3CCC3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s5;s6;s8;s7s9;s1;s2s11;s3s7;s4s10;s13;s14s15;s3;s4;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6859945 0.3433884 0.2520806 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9621 LenP2D= 31668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.99D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.808713020357 -843.888617971164 -0.079904950807 -844.048835642704 -0.160217671540 -844.056152526958 -0.007316884254 -844.061638048962 -0.005485522005 -844.061972565562 -0.000334516600 -844.061991812003 -0.000019246441 -844.061996741559 -0.000004929556 -844.062044365483 -0.000047623924 -844.062044843658 -0.000000478175 -844.062044720502 0.000000123156 -844.062045053403 -0.000000332901 -844.062045059180 -0.000000005777 -844.062045059588 -0.000000000407 -844.062045059650 -0.000000000063 -844.062045059674 -0.000000000024 -844.062045060 16 8.400064700466e+02 -4.814718159085e+03 1.709452963678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754409. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.14D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.02D+02 2.42D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 3.35D-01 4.20D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 1.29D-04 1.02D-03. 67 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.13D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.40D-12 6.93D-08. 3 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.28D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.733 -6.047 170.084 -0.216 3.481 104.953 346.573 -20.387 306.655 -4.172 10.020 182.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2698S 2018-02-27T15:33:25.000+01:00 -18.78948 -18.76531 -18.75830 -18.75798 -9.99631 -9.95593 -9.95033 -9.94761 -9.94141 -9.93497 -9.93158 -9.91075 -9.90965 -9.90468 -9.90071 -9.88744 -9.88337 -9.88282 -0.96974 -0.96442 -0.93810 -0.88277 -0.77943 -0.73451 -0.69997 -0.67258 -0.67084 -0.63770 -0.62268 -0.60184 -0.56052 -0.55634 -0.55207 -0.51058 -0.48729 -0.46931 -0.44967 -0.44087 -0.43539 -0.42330 -0.41838 -0.41120 -0.39270 -0.39237 -0.38528 -0.37915 -0.37403 -0.36620 -0.36227 -0.34993 -0.34709 -0.34393 -0.34095 -0.31967 -0.30301 -0.29505 -0.29167 -0.27994 -0.27633 -0.27097 -0.26594 -0.25897 -0.22484 -0.21594 -0.19791 -0.19250 -0.18012 -0.03755 -0.02278 0.04246 0.04964 0.05540 0.07120 0.08956 0.09374 0.10041 0.10506 0.12164 0.12449 0.12632 0.13006 0.13898 0.14406 0.14950 0.15425 0.16060 0.16568 0.16679 0.17123 0.17435 0.17594 0.18155 0.19197 0.19377 0.20255 0.20442 0.21310 0.22021 0.22550 0.22943 0.23689 0.24221 0.24549 0.25193 0.26670 0.27125 0.28691 0.29103 0.29513 0.29626 0.30580 0.30787 0.31618 0.32338 0.32814 0.33906 0.34171 0.34799 0.35177 0.36575 0.36871 0.37906 0.38889 0.39323 0.40150 0.40638 0.40952 0.42476 0.43637 0.43804 0.44634 0.44922 0.46440 0.48714 0.49884 0.51233 0.52395 0.53726 0.53942 0.54687 0.56355 0.58013 0.61129 0.61815 0.61985 0.63997 0.67905 0.72108 0.74154 0.74658 0.78644 0.79572 0.81056 0.83196 0.84232 0.86722 0.88395 0.89114 0.90099 0.90990 0.92532 0.94730 0.96625 0.96960 0.97579 0.98617 1.00158 1.00838 1.03054 1.04284 1.05261 1.06122 1.08826 1.09399 1.11202 1.11980 1.14155 1.14626 1.15528 1.15790 1.17192 1.18277 1.19946 1.21089 1.21253 1.22700 1.24850 1.29362 1.31022 1.32763 1.35563 1.43054 1.43816 1.47098 1.74021 1.79017 1.81195 1.87022 22.31004 22.49804 22.51475 22.54103 22.55764 22.59128 22.59906 22.61019 22.64871 22.68293 22.69566 22.72832 22.74637 22.82734 41.55150 41.57066 41.58569 41.61810 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 O O O O 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 -0.302218 -0.268671 -0.319248 -0.268955 0.147723 -0.465780 0.196831 -0.430340 -0.509439 0.155180 -0.297106 -0.330365 0.221075 0.181817 -0.375593 -0.374435 -0.528625 -0.534182 0.213111 0.222984 0.207853 0.235893 0.228305 0.250603 0.210163 0.214753 0.251882 0.218538 0.241124 0.240827 0.253910 0.213541 0.217303 0.242860 0.219964 0.218717 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 O O O C C C C C C C C C C C C C C -0.302218 -0.268671 -0.319248 -0.268955 0.147723 -0.029685 0.196831 0.013405 -0.030531 0.155180 0.127810 0.140055 0.221075 0.181817 -0.134469 -0.133609 0.156130 0.147359 0.00000 4.00189531e-01 6.90404578e-01 -2.83727451e-01 2.11732553e+02 -6.04698336e+00 1.70083543e+02 -2.16213081e-01 3.48138753e+00 1.04953246e+02 -12.4484 -3.8871 0.0005 0.0006 0.0009 9.2859 25.2264 62.9308 80.5628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8191 62.8992 80.5350 94.8471 132.1556 135.0278 163.5547 177.5070 189.6928 201.7712 220.3762 241.8500 262.0259 272.2578 278.8509 325.5999 334.3615 371.4340 400.2412 417.3052 460.6879 477.8219 525.8456 559.4622 586.2237 604.1161 624.6456 641.3216 684.6428 690.7701 753.0555 786.7502 807.8937 818.6265 843.1783 859.6532 883.4398 892.5432 916.2177 922.0718 928.9025 973.5138 979.2370 1006.7957 1016.7441 1057.0014 1064.5487 1093.3391 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