Gaussian 09 GINC-KIMIK2022 CBGUSER 000282783 EM64L-G09RevD.01 26-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 228.1586999999999 0 1 AuxInfo=1/0/N:12,18,15,16,14,11,8,6,7,17,9,10,5,4,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s5;s7;s8s10;s7;s1s2s9;s10;s9;s14;s3s16;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s12;s14;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4161.inp" -scrdir="/scratch/" chk=000282783.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282783 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 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 18 4 13 13 17 5 6 19 8 9 20 7 21 22 10 12 23 11 24 25 13 15 11 14 26 27 28 29 16 30 31 32 17 33 18 34 35 36 1.4747 1.3887 1.2008 1.214 1.5559 1.5231 1.1105 1.5361 1.5093 1.1181 1.5374 1.1131 1.1091 1.5173 1.5358 1.1265 1.496 1.1135 1.1104 1.4981 1.3288 1.3421 1.4806 1.0954 1.0963 1.0955 1.0972 1.3401 1.1001 1.0824 1.0871 1.4869 1.0881 1.5025 1.1008 1.0976 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 6 4 4 4 8 8 9 4 4 4 7 7 21 6 6 6 10 10 12 5 5 5 11 11 24 5 5 13 7 7 11 8 8 10 7 7 7 27 27 28 1 1 2 10 10 16 9 9 31 14 14 17 3 3 16 17 17 17 34 34 35 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 5 6 19 6 19 19 8 9 20 9 20 20 7 21 22 21 22 22 10 12 23 12 23 23 11 24 25 24 25 25 13 15 15 11 14 14 10 26 26 27 28 29 28 29 29 2 9 9 16 30 30 31 32 32 17 33 33 16 18 18 34 35 36 35 36 36 111.5838 106.5443 105.278 103.5759 116.3972 111.6769 112.1415 113.4415 104.4169 108.8492 111.7384 108.5799 109.7122 113.5428 108.1823 110.472 109.5074 110.2035 104.5181 114.8777 111.0438 106.1464 109.8733 106.6566 107.857 112.6585 110.1385 109.0307 109.8101 109.9567 104.9601 108.2463 128.2379 123.5077 128.1335 112.7515 119.0839 127.4221 113.2892 119.2683 111.4022 111.9565 111.5963 107.5441 107.0555 107.0156 119.1762 109.1142 131.7074 124.1748 115.3571 120.4668 123.6549 122.5478 113.7972 120.9543 122.4673 116.5763 122.4571 121.8197 115.7232 111.0097 111.7257 111.8162 107.2616 107.324 107.4617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 13 13 13 4 4 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 9 9 9 20 20 20 4 4 8 8 20 20 4 4 4 21 21 21 22 22 22 6 6 12 12 23 23 6 6 6 10 10 10 23 23 23 5 5 24 24 25 25 5 5 15 15 5 5 13 13 7 7 14 14 7 7 11 11 10 10 30 30 14 14 33 33 3 3 3 16 16 16 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 17 17 4 4 4 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 5 6 19 2 9 8 9 20 8 9 20 8 9 20 7 21 22 7 21 22 7 21 22 11 24 25 11 24 25 11 24 25 13 15 13 15 13 15 10 12 23 10 12 23 10 12 23 11 14 11 14 11 14 27 28 29 27 28 29 27 28 29 10 26 10 26 10 26 1 2 1 2 31 32 31 32 8 26 8 26 16 30 16 30 17 33 17 33 3 18 3 18 34 35 36 34 35 36 0.2704 124.4594 -117.6428 -178.8075 1.6761 119.8465 -2.0427 -119.1563 2.8253 -119.0639 123.8224 -127.7219 110.3889 -6.7248 165.1356 43.3668 -70.4782 -77.1459 161.0853 47.2403 53.1821 -68.5868 177.5682 67.0844 -55.889 -170.5559 -175.203 61.8235 -52.8433 -54.0641 -177.0375 68.2956 3.0161 -175.9627 -119.9878 61.0334 119.5325 -59.4463 62.1501 -63.2933 179.7425 -176.822 57.7346 -59.2297 -62.381 172.1756 55.2114 -1.6399 176.2851 124.4101 -57.6648 -118.9432 58.9819 -47.3423 73.1281 -166.9432 -175.5388 -55.0684 64.8603 68.57 -170.9596 -51.0308 -58.8405 122.8304 64.3163 -114.0129 179.3224 0.9932 -3.0089 177.5567 176.0291 -3.4052 -0.4318 179.5268 -179.2687 0.69 0.6929 178.9336 -177.1175 1.1232 131.0866 -48.4968 -50.7808 129.6357 -179.8828 -0.4232 -0.3195 179.1401 2.9888 -177.0884 -176.5014 3.4214 -0.9473 118.736 -120.7706 179.1293 -61.1873 59.3061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9224 LenP2D= 30230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.07D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00308 0.00319 0.00632 0.00731 0.00753 0.00909 0.00944 0.01244 0.01323 0.01488 0.01696 0.01953 0.01970 0.02758 0.02867 0.02948 0.03050 0.03347 0.03450 0.03739 0.03921 0.04076 0.04411 0.04547 0.05084 0.05300 0.05418 0.05525 0.05681 0.05737 0.05984 0.06161 0.07350 0.07400 0.07428 0.08640 0.09036 0.09821 0.10291 0.12683 0.13969 0.14764 0.15743 0.15985 0.15999 0.16001 0.16008 0.16017 0.16025 0.16050 0.16278 0.16388 0.16733 0.18771 0.19854 0.20447 0.22049 0.22222 0.23374 0.24038 0.24993 0.25037 0.25277 0.25345 0.26379 0.27667 0.28081 0.28859 0.29564 0.30358 0.30880 0.31034 0.31711 0.31884 0.32105 0.32236 0.32278 0.32515 0.32571 0.32598 0.32836 0.33282 0.33618 0.33722 0.33978 0.33993 0.34027 0.34128 0.34230 0.34243 0.34859 0.35063 0.35148 0.35615 0.36291 0.45033 0.54491 0.56903 0.59742 0.89449 1.03217 RFO step: Lambda=-1.86475616D-07. 1 2 3 0.00147092 0.00000218 0.00000000 0.00000114 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.85160 2.67751 2.35030 2.39899 2.94850 2.88830 2.08956 2.94256 2.87544 2.08679 2.93087 2.09039 2.08946 2.90392 2.94029 2.09980 2.86713 2.09907 2.09074 2.84048 2.56103 2.59700 2.79000 2.07818 2.08969 2.08842 2.08726 2.59102 2.08356 2.07085 2.07128 2.81667 2.07493 2.88205 2.07951 2.09197 2.09180 1.91298 1.83704 1.87325 1.84173 2.04700 1.91379 1.93669 1.97965 1.78224 1.92381 1.94146 1.88772 1.94878 1.99841 1.88087 1.90449 1.89904 1.91566 1.86011 2.00595 1.96938 1.84281 1.93942 1.83859 1.85302 2.01106 1.90640 1.88099 1.93230 1.88833 1.83577 1.89519 2.25714 2.13068 2.19554 1.98635 2.10051 2.25382 1.99539 2.03391 1.93185 1.95007 1.93320 1.89080 1.88318 1.87225 2.13658 1.88611 2.26039 2.23693 2.03818 2.00788 2.13356 2.09224 2.05738 2.11411 2.12181 2.04701 2.13276 2.11854 2.03188 1.92159 1.92799 1.92894 1.90838 1.90869 1.86738 0.36716 2.56017 -1.65650 3.02030 -0.13548 1.65552 -0.43515 -2.50813 -0.42514 -2.51581 1.69439 -2.65411 1.53840 -0.53458 -3.07643 1.09139 -0.92184 -1.01514 -3.13050 1.13945 1.20275 -0.91261 -2.92585 1.28894 -0.89860 -2.88425 -2.99685 1.09879 -0.88686 -0.85068 -3.03822 1.25931 0.36666 -2.79505 -1.75060 1.37088 2.42187 -0.73984 1.31955 -0.92886 -2.94546 -2.85830 1.17647 -0.84013 -0.82903 -3.07745 1.18914 -0.32758 2.77128 1.93563 -1.24869 -2.34819 0.75068 -0.91029 1.19858 -2.99834 3.09053 -1.08378 1.00248 1.10019 -3.07413 -0.98786 -0.68850 2.46580 1.48558 -1.64330 -2.79449 0.35981 -0.15840 2.96768 3.00156 -0.15556 0.02720 -3.11910 -3.13689 0.00000 -0.09197 3.03668 3.09493 -0.05960 2.74520 -0.37339 -0.43656 2.72804 3.12357 -0.04295 -0.04069 3.07597 0.00817 -3.13834 -3.10952 0.02715 -0.00867 2.10082 -2.11915 3.13781 -1.03590 1.02732 -0.00003 -0.00004 -0.00010 0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00009 0.00003 -0.00002 0.00013 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00007 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00007 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00006 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00009 0.00001 0.00003 -0.00005 -0.00010 0.00001 0.00002 -0.00005 0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00007 -0.00009 0.00000 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-0.00003 -0.00002 0.00000 -0.00008 -0.00008 -0.00005 -0.00009 -0.00009 -0.00007 -0.00026 -0.00031 -0.00043 -0.00021 -0.00026 -0.00038 -0.00036 -0.00041 -0.00053 -0.00049 -0.00077 -0.00043 -0.00039 -0.00068 -0.00034 -0.00053 -0.00081 -0.00048 0.00004 -0.00042 -0.00012 -0.00058 0.00003 -0.00043 0.00050 0.00056 0.00047 0.00070 0.00076 0.00066 0.00064 0.00070 0.00060 0.00007 -0.00066 -0.00012 -0.00086 0.00022 -0.00051 -0.00045 -0.00046 -0.00048 -0.00020 -0.00022 -0.00024 -0.00051 -0.00053 -0.00055 0.00139 0.00130 0.00168 0.00159 0.00139 0.00130 -0.00009 0.00043 0.00033 0.00086 0.00036 0.00019 -0.00016 -0.00033 -0.00114 -0.00105 -0.00036 -0.00027 -0.00219 -0.00166 -0.00288 -0.00235 0.00059 0.00068 0.00007 0.00016 -0.00026 -0.00047 -0.00034 -0.00055 -0.00037 -0.00053 -0.00032 -0.00017 -0.00033 -0.00011 -0.00004 -0.00006 -0.00009 0.00006 -0.00008 -0.00006 0.00003 -0.00018 -0.00005 0.00001 -0.00012 0.00000 0.00003 0.00005 -0.00003 0.00001 -0.00002 0.00005 0.00009 0.00022 0.00004 -0.00001 0.00030 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00006 0.00000 -0.00003 0.00006 0.00002 0.00001 -0.00006 0.00000 0.00010 -0.00003 -0.00010 -0.00016 0.00018 0.00018 0.00001 -0.00002 -0.00011 -0.00005 0.00001 -0.00015 0.00030 -0.00001 0.00000 -0.00009 -0.00004 -0.00021 -0.00003 -0.00009 0.00020 0.00007 0.00008 0.00021 0.00008 -0.00015 0.00011 -0.00001 -0.00029 -0.00013 0.00011 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00012 0.00010 0.00008 0.00002 -0.00008 -0.00004 0.00002 -0.00002 0.00009 0.00002 -0.00010 -0.00052 0.00014 0.00037 0.00014 -0.00004 -0.00010 0.00023 -0.00033 0.00010 -0.00002 -0.00010 0.00012 -0.00011 0.00014 0.00027 -0.00016 -0.00012 -0.00003 0.00027 0.00021 0.00046 -0.00056 -0.00010 -0.00038 -0.00034 -0.00035 -0.00046 -0.00041 -0.00042 -0.00049 -0.00044 -0.00045 0.00009 -0.00003 -0.00014 0.00011 -0.00001 -0.00012 -0.00003 -0.00015 -0.00026 -0.00045 -0.00082 -0.00044 -0.00041 -0.00077 -0.00040 -0.00050 -0.00087 -0.00049 0.00025 -0.00037 0.00010 -0.00052 0.00023 -0.00039 0.00050 0.00043 0.00041 0.00078 0.00072 0.00069 0.00069 0.00063 0.00060 0.00007 -0.00073 0.00002 -0.00078 0.00024 -0.00055 -0.00028 -0.00025 -0.00031 -0.00013 -0.00011 -0.00016 -0.00035 -0.00033 -0.00038 0.00181 0.00159 0.00217 0.00195 0.00187 0.00166 -0.00010 0.00041 0.00046 0.00097 0.00043 0.00031 -0.00027 -0.00038 -0.00146 -0.00124 -0.00061 -0.00039 -0.00259 -0.00209 -0.00334 -0.00284 0.00064 0.00066 0.00015 0.00017 -0.00070 -0.00051 -0.00072 -0.00052 -0.00021 -0.00038 -0.00016 -0.00040 -0.00058 -0.00035 2.85156 2.67744 2.35021 2.39905 2.94842 2.88824 2.08960 2.94238 2.87539 2.08680 2.93075 2.09039 2.08949 2.90397 2.94027 2.09980 2.86710 2.09912 2.09083 2.84070 2.56107 2.59699 2.79030 2.07819 2.08970 2.08842 2.08727 2.59104 2.08351 2.07087 2.07132 2.81660 2.07493 2.88202 2.07957 2.09199 2.09181 1.91292 1.83704 1.87335 1.84171 2.04691 1.91363 1.93688 1.97983 1.78225 1.92379 1.94135 1.88767 1.94879 1.99826 1.88117 1.90448 1.89904 1.91558 1.86007 2.00574 1.96936 1.84272 1.93962 1.83865 1.85310 2.01127 1.90648 1.88084 1.93241 1.88831 1.83548 1.89506 2.25725 2.13069 2.19556 1.98632 2.10049 2.25384 1.99527 2.03402 1.93193 1.95010 1.93313 1.89077 1.88320 1.87223 2.13667 1.88613 2.26029 2.23641 2.03832 2.00825 2.13370 2.09220 2.05727 2.11434 2.12148 2.04711 2.13274 2.11844 2.03200 1.92148 1.92813 1.92921 1.90822 1.90856 1.86734 0.36743 2.56039 -1.65604 3.01974 -0.13558 1.65514 -0.43549 -2.50848 -0.42559 -2.51622 1.69397 -2.65460 1.53796 -0.53503 -3.07634 1.09136 -0.92197 -1.01503 -3.13051 1.13933 1.20272 -0.91276 -2.92610 1.28849 -0.89942 -2.88470 -2.99726 1.09802 -0.88726 -0.85118 -3.03909 1.25882 0.36691 -2.79542 -1.75050 1.37036 2.42210 -0.74022 1.32005 -0.92843 -2.94505 -2.85752 1.17719 -0.83944 -0.82834 -3.07682 1.18974 -0.32752 2.77055 1.93565 -1.24947 -2.34794 0.75012 -0.91057 1.19833 -2.99865 3.09040 -1.08389 1.00232 1.09983 -3.07446 -0.98824 -0.68669 2.46739 1.48775 -1.64136 -2.79261 0.36147 -0.15850 2.96808 3.00202 -0.15459 0.02763 -3.11878 -3.13716 -0.00038 -0.09342 3.03545 3.09432 -0.06000 2.74261 -0.37549 -0.43989 2.72520 3.12421 -0.04229 -0.04054 3.07615 0.00747 -3.13885 -3.11023 0.02663 -0.00888 2.10043 -2.11932 3.13740 -1.03647 1.02697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000020 0.007435 0.001471 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.819677e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 14 14 15 15 16 16 17 18 18 18 4 13 13 17 5 6 19 8 9 20 7 21 22 10 12 23 11 24 25 13 15 11 14 26 27 28 29 16 30 31 32 17 33 18 34 35 36 1.509 1.4169 1.2437 1.2695 1.5603 1.5284 1.1057 1.5571 1.5216 1.1043 1.5509 1.1062 1.1057 1.5367 1.5559 1.1112 1.5172 1.1108 1.1064 1.5031 1.3552 1.3743 1.4764 1.0997 1.1058 1.1051 1.1045 1.3711 1.1026 1.0958 1.0961 1.4905 1.098 1.5251 1.1004 1.107 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 4 1 1 1 5 5 6 4 4 4 8 8 9 4 4 4 7 7 21 6 6 6 10 10 12 5 5 5 11 11 24 5 5 13 7 7 11 8 8 10 7 7 7 27 27 28 1 1 2 10 10 16 9 9 31 14 14 17 3 3 16 17 17 17 34 34 35 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 5 6 19 6 19 19 8 9 20 9 20 20 7 21 22 21 22 22 10 12 23 12 23 23 11 24 25 24 25 25 13 15 15 11 14 14 10 26 26 27 28 29 28 29 29 2 9 9 16 30 30 31 32 32 17 33 33 16 18 18 34 35 36 35 36 36 109.6057 105.2544 107.3293 105.5235 117.2846 109.6523 110.9644 113.4259 102.1148 110.2264 111.2377 108.1587 111.6567 114.5005 107.7657 109.1191 108.8071 109.7594 106.5765 114.9327 112.8373 105.5853 111.1207 105.3433 106.1704 115.2251 109.2289 107.7731 110.7126 108.1933 105.1817 108.5864 129.3245 122.0791 125.7954 113.8094 120.3502 129.1341 114.3276 116.5347 110.6868 111.731 110.7644 108.3351 107.898 107.2718 122.417 108.0663 129.5107 128.1666 116.7788 115.0429 122.2439 119.8766 117.879 121.1296 121.571 117.2848 122.1981 121.3833 116.4179 110.0989 110.4656 110.5202 109.3421 109.3597 106.9927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 13 13 13 4 4 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 9 9 9 20 20 20 4 4 8 8 20 20 4 4 4 21 21 21 22 22 22 6 6 12 12 23 23 6 6 6 10 10 10 23 23 23 5 5 24 24 25 25 5 5 15 15 5 5 13 13 7 7 14 14 7 7 11 11 10 10 30 30 14 14 33 33 3 3 3 16 16 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 17 17 17 17 17 4 4 4 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 5 6 19 2 9 8 9 20 8 9 20 8 9 20 7 21 22 7 21 22 7 21 22 11 24 25 11 24 25 11 24 25 13 15 13 15 13 15 10 12 23 10 12 23 10 12 23 11 14 11 14 11 14 27 28 29 27 28 29 27 28 29 10 26 10 26 10 26 1 2 1 2 31 32 31 32 8 26 8 26 16 30 16 30 17 33 17 33 3 18 3 18 34 35 36 34 35 21.0367 146.6872 -94.9105 173.0502 -7.7625 94.8544 -24.9323 -143.7055 -24.3585 -144.1453 97.0815 -152.0693 88.1439 -30.6293 -176.2666 62.5322 -52.8174 -58.1633 -179.3645 65.2859 68.9122 -52.2889 -167.6386 73.851 -51.4859 -165.2556 -171.707 62.9562 -50.8136 -48.7404 -174.0772 72.1531 21.0078 -160.1445 -100.302 78.5456 138.7629 -42.3894 75.6048 -53.2197 -168.7624 -163.7687 67.4067 -48.1359 -47.5001 -176.3246 68.1327 -18.7692 158.7826 110.9034 -71.5448 -134.5411 43.0107 -52.1556 68.6737 -171.792 177.0745 -62.0962 57.4381 63.036 -176.1347 -56.6004 -39.4479 141.2802 85.1175 -94.1544 -160.1123 20.6158 -9.0754 170.0353 171.9766 -8.9126 1.5584 -178.7111 -179.7307 -0.0002 -5.2692 173.9892 177.3265 -3.4151 157.2882 -21.3938 -25.0129 156.3051 178.9676 -2.461 -2.3311 176.2403 0.4683 -179.8137 -178.1622 1.5558 -0.4966 120.368 -121.4185 179.783 -59.3524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 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2.931427 1.105695 2.188037 2.743800 3.884803 2.771885 2.926177 3.537131 3.667890 4.036575 5.173539 5.232966 6.478619 7.758317 3.080857 3.715046 1.773162 0.000000 4.581709 6.836456 4.748442 3.488108 4.232931 2.136860 1.111165 4.107834 5.607686 2.121254 3.317683 2.149094 5.724488 2.597109 6.824809 3.966475 4.871528 6.337312 3.825280 4.419091 2.369183 2.518287 0.000000 3.084306 4.124650 7.202615 2.783497 2.190384 2.900333 3.544522 1.110778 2.807184 3.121124 2.174370 4.731058 3.197146 4.438941 3.723568 5.172970 6.595153 7.536883 3.844343 3.087077 3.875531 2.323655 4.233514 0.000000 4.100044 4.723954 7.243344 3.521808 2.168060 4.036238 4.262422 1.106374 2.686330 3.435288 2.138742 5.085790 3.782746 4.580010 3.043997 4.920752 6.384863 7.046738 4.330982 2.558619 5.104577 3.810076 5.144482 1.761125 0.000000 5.371328 6.669380 5.008688 4.357021 3.482579 4.108882 3.549998 2.210441 4.655832 2.109113 1.099725 4.484846 5.587735 2.628486 5.244363 2.718520 4.125294 4.835170 5.097825 3.534108 5.175509 3.888660 4.135952 2.796211 2.345145 0.000000 4.487890 6.690182 6.117859 3.276308 4.243199 2.791749 2.204403 4.942584 5.448139 3.512625 4.542322 1.105818 5.581533 4.118889 6.582862 5.278106 6.185515 7.529438 2.809393 4.054560 2.650311 3.827528 2.509505 5.364562 5.907032 5.494788 0.000000 4.302703 6.225034 5.913877 2.839746 3.142753 2.935897 2.217112 3.902523 4.432483 2.841806 3.543879 1.105142 5.021286 3.606443 5.362269 4.497958 5.621040 6.757675 2.429806 2.591554 3.394582 3.905035 3.090745 4.634605 4.672704 4.416084 1.792496 0.000000 5.553690 7.681993 4.535860 4.121447 4.547944 3.540020 2.204422 4.856722 5.975622 2.789992 3.981812 1.104528 6.473908 2.838759 6.965557 3.780042 4.548857 5.838592 3.901383 4.122152 3.829177 4.371114 2.466991 5.477309 5.688966 4.682359 1.787050 1.779372 0.000000 6.443576 8.522808 2.480111 5.168594 5.323651 4.097928 2.663604 4.789375 6.827463 2.205059 3.410148 3.190863 7.341235 1.102575 7.817606 2.091757 2.623448 4.131400 5.507983 5.206843 4.610828 4.293053 2.296674 5.167956 5.545550 3.665558 3.962024 3.916794 2.703385 0.000000 4.509301 4.117868 9.493594 4.269597 2.915063 5.538138 6.007926 3.476393 2.149942 5.633146 4.648211 6.231976 3.512790 6.835368 1.095844 7.154802 8.603154 9.150887 4.551916 2.859190 6.388691 5.694271 7.076948 4.076861 2.924176 5.001711 6.834218 5.397817 6.960637 7.764652 0.000000 4.067428 2.762223 10.817719 4.466865 3.568851 5.842205 6.727314 4.301716 2.125547 6.654693 5.729552 7.060557 2.718800 8.017388 1.096076 8.548981 10.032582 10.721715 4.763068 3.935754 6.493220 5.901307 7.730548 4.483519 3.966534 6.243667 7.441827 6.326753 7.961691 8.843702 1.877649 0.000000 7.134066 8.651265 3.366354 5.848482 5.124748 5.445707 4.291738 4.254398 6.452250 2.867531 2.884731 4.707439 7.485645 2.159158 6.967361 1.098006 2.219849 2.700895 6.292559 4.751872 6.377113 5.509387 4.661852 4.982370 4.382233 2.275133 5.794009 4.709886 4.365862 3.091766 6.520802 8.035155 0.000000 10.597897 12.320355 2.564879 9.259297 8.789614 8.536620 7.126066 7.945818 10.184768 6.026198 6.479095 7.299500 11.136253 4.649998 10.729967 3.492168 2.165726 1.100429 9.583333 8.365059 9.239219 8.611177 7.013438 8.535803 8.122029 5.878021 8.211011 7.584676 6.493640 4.732539 10.239370 11.803589 3.775876 0.000000 9.693775 11.265721 3.163622 8.316520 7.654816 7.860256 6.495183 6.930186 8.980843 5.299315 5.570869 6.522535 10.078182 4.145477 9.387086 2.842254 2.175340 1.107020 8.578800 7.093671 8.667344 8.034906 6.661474 7.687227 6.984069 4.956690 7.523824 6.563601 5.798100 4.570537 8.795176 10.462231 2.705013 1.800943 0.000000 9.712812 11.223010 3.169758 8.473061 7.797026 7.870511 6.633806 6.764684 9.085582 5.287829 5.389254 7.061080 10.093237 4.142051 9.532253 2.839480 2.175967 1.106935 8.944941 7.463585 8.716548 7.799293 6.683482 7.322175 6.781979 4.583869 8.078962 7.228106 6.476008 4.583736 9.015253 10.570663 2.716854 1.801068 1.779620 0.000000 1.0653133 0.1703734 0.1553901 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= 207 207 207 208 208 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 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= 9162 LenP2D= 29955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.14D-03 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.557057313787 -806.534898354307 0.022158959480 -806.797501559707 -0.262603205400 -806.824840815399 -0.027339255692 -806.946453806180 -0.121612990781 -806.951144179955 -0.004690373776 -806.952613655972 -0.001469476017 -806.952847403825 -0.000233747852 -806.952867231574 -0.000019827749 -806.953029956688 -0.000162725114 -806.953028905163 0.000001051525 -806.953030424891 -0.000001519728 -806.953030434085 -0.000000009194 -806.953030470552 -0.000000036467 -806.953030474308 -0.000000003756 -806.953030474409 -0.000000000100 -806.953030474448 -0.000000000039 -806.953030474457 -0.000000000010 -806.953030474 18 8.039783203706e+02 -4.445097778262e+03 1.552152895337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.08479824e-01 -1.48916396e+00 -2.66061949e-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 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 -0.003226383 0.009289525 -0.002563043 0.073468276 -0.000008407 0.004598811 -0.035831468 0.058522720 0.038666082 -0.002596109 0.007838020 -0.007082714 -0.004128526 -0.009067959 -0.008611749 0.000235480 0.007535155 0.005787452 0.002495708 0.009429950 0.012403626 0.008349837 -0.004198892 0.009661755 -0.007422431 0.023038989 -0.006503929 -0.019158167 0.015367822 -0.001555392 0.005382210 -0.023573458 0.006278575 -0.005103546 0.005193115 -0.004091048 -0.043736345 -0.008563660 -0.002452614 0.021470374 0.011083117 0.010257291 0.014871574 -0.022263395 0.004271443 -0.017389825 -0.011238557 -0.006486458 0.030502661 -0.047112032 -0.029797614 -0.014741750 -0.007613466 -0.005673106 -0.003553326 -0.001437429 0.006034227 0.001683227 0.003086173 0.006647196 -0.002797303 -0.004155115 -0.002455628 0.000451367 -0.000728495 -0.002933964 0.001194361 -0.004089477 -0.006677598 0.001263130 -0.003337834 -0.003544164 -0.001254083 0.002858501 -0.002277197 -0.006001143 0.001523322 0.000494147 0.003766612 0.005094645 -0.000024744 0.000684295 -0.004549142 -0.004167406 -0.004704412 -0.000098650 0.000182476 -0.005350069 0.000762052 -0.003202835 -0.008906243 -0.006287173 0.000375193 0.007257537 0.004249072 -0.000195614 0.005262152 -0.003314277 -0.003124273 -0.000593231 0.002295030 0.001497994 0.004085291 -0.000350624 -0.005404720 0.004070268 -0.005179166 0.001669543 0.073468276 0.014740341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.974407381438 -806.974537389225 -0.000130007787 -806.974532263084 0.000005126141 -806.974538722666 -0.000006459582 -806.974553968560 -0.000015245893 -806.974554140070 -0.000000171511 -806.974554297734 -0.000000157664 -806.974554538369 -0.000000240635 -806.974554583858 -0.000000045490 -806.974554586164 -0.000000002306 -806.974554586221 -0.000000000057 -806.974554586281 -0.000000000060 -806.974554586269 0.000000000012 -806.974554586 13 8.029752463850e+02 -4.404706817076e+03 1.532538466877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807018 -18.763060 -18.749733 -10.030397 -9.989249 -9.976703 -9.945042 -9.941822 -9.934379 -9.931923 -9.930968 -9.929036 -9.928938 -9.928585 -9.918537 -9.914598 -9.902972 -9.900925 -1.006367 -0.942549 -0.941986 -0.792242 -0.766727 -0.736487 -0.714978 -0.702282 -0.673740 -0.652172 -0.628393 -0.605254 -0.582121 -0.555282 -0.529423 -0.500932 -0.492319 -0.473553 -0.460974 -0.454620 -0.436269 -0.420391 -0.418538 -0.411454 -0.407002 -0.396229 -0.392478 -0.381645 -0.377291 -0.374524 -0.367476 -0.359849 -0.352806 -0.347782 -0.339656 -0.337693 -0.324198 -0.322520 -0.317320 -0.313328 -0.302727 -0.297224 -0.276352 -0.258445 -0.254099 -0.230097 -0.217561 -0.200877 -0.112354 -0.099153 -0.034869 0.009698 0.024384 0.035566 0.061828 0.066738 0.081141 0.082436 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13247 0.85917 0.95664 0.91319 1.03287 1.15472 1.20480 0.23760 0.32246 0.40494 1.13255 0.85913 0.98037 0.84939 1.04605 1.27681 1.04844 0.22066 0.43659 0.35493 1.13255 0.85916 0.97679 0.86700 1.29857 1.09699 0.96626 0.42222 0.25850 0.35900 1.17449 0.81394 0.74503 0.58463 0.73540 0.90252 0.89213 0.02617 0.06061 0.14765 1.17430 0.81399 0.72120 0.65453 0.87412 0.85557 0.90699 0.05624 0.04135 0.18285 1.17425 0.81416 0.72200 0.66749 0.85571 0.91903 0.90312 0.06425 0.18426 0.18710 1.17431 0.81404 0.71859 0.64097 0.87433 0.87578 0.87110 0.06810 0.10874 0.03502 1.17427 0.81411 0.72316 0.67501 0.86244 0.91898 0.89220 0.08709 0.20913 0.15052 1.17442 0.81392 0.75696 0.38147 0.87979 0.90209 0.79918 -0.19101 -0.02545 0.15028 1.17443 0.81391 0.75460 0.40613 0.89574 0.89951 0.77789 -0.13290 -0.21282 0.17448 1.17444 0.81397 0.74796 0.59362 0.89944 0.91042 0.76545 0.08542 0.13582 0.23301 1.17425 0.81429 0.72408 0.71039 0.92955 0.91891 0.85585 0.24680 0.23287 0.12939 1.17462 0.81388 0.80106 0.26666 0.85811 0.81978 0.77216 0.05802 0.18024 0.16936 1.17446 0.81388 0.76113 0.57232 0.91944 0.95747 0.70391 0.02407 0.14128 0.20972 1.17443 0.81411 0.75208 0.67793 0.95361 0.89765 0.75777 0.26945 0.16704 0.23822 1.17440 0.81399 0.75308 0.53950 0.90036 0.92682 0.78241 0.04257 0.11001 0.26318 1.17466 0.81395 0.79283 0.33963 0.91632 0.86343 0.66992 0.06605 0.00576 0.17239 1.17421 0.81427 0.72725 0.71905 0.92228 0.89637 0.91519 0.22405 0.18740 0.20610 0.51934 0.22644 0.51341 0.22768 0.51200 0.25572 0.51169 0.26011 0.51464 0.26423 0.50675 0.24576 0.51275 0.25644 0.51654 0.25969 0.51033 0.26482 0.51269 0.26888 0.51073 0.24768 0.50828 0.22996 0.51197 0.25197 0.50687 0.23161 0.51466 0.25752 0.50616 0.23733 0.50432 0.26114 0.50433 0.26196 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 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 -0.218859 -0.204917 -0.237045 -0.082587 -0.281131 -0.491374 -0.180974 -0.506904 0.358339 0.449027 -0.359554 -0.736374 0.086120 -0.277678 -0.702288 -0.306321 0.185061 -0.786172 0.254223 0.258916 0.232283 0.228199 0.221127 0.247493 0.230813 0.223776 0.224848 0.218435 0.241588 0.261766 0.236058 0.261520 0.227821 0.256509 0.234544 0.233712 0.00000 -7.74496642e-01 -1.43117911e+00 -9.42674027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9686 -3.6377 -2.3960 4.7801 -155.3636 -97.4625 -106.6076 6.4570 -6.7163 -0.2116 -35.5524 22.3487 13.2036 6.4570 -6.7163 -0.2116 -70.1157 -7.9740 20.9429 8.1084 -112.5371 -49.9707 4.2466 -0.3463 -0.2168 0.4958 -8931.5658 -1113.2655 -397.7630 309.1202 -194.6267 -50.9825 24.7196 -37.8965 13.7354 -1365.7333 -1301.4461 -255.0647 11.3128 -44.5897 -4.2244 0 -806.9745546 5.814E-9 4.482E-5 -26.4323049,16.6157208,9.816584,4.8006113,-4.9934167,-0.1572838 C01 [X(C15H18O3)] -0.7744966 -1.4311791 -0.942674 @ -0.000011427 -0.000027843 -0.000041224 -0.000082036 -0.000003086 -0.000058441 -0.000015126 0.000003316 0.000008232 0.000014480 0.000015528 0.000014811 -0.000026935 0.000024142 0.000096661 -0.000004174 -0.000003658 -0.000035552 -0.000028711 0.000046308 -0.000037209 0.000001458 0.000055188 -0.000118198 -0.000030853 -0.000049540 -0.000093619 0.000141725 -0.000114349 -0.000040075 -0.000027333 0.000059411 0.000040694 0.000026182 -0.000001755 0.000025534 0.000088556 0.000131283 0.000155953 -0.000177138 0.000045154 0.000007610 -0.000031961 0.000022920 0.000039196 0.000023696 0.000014821 -0.000023783 -0.000010254 -0.000022202 -0.000059024 0.000086336 0.000014616 0.000031865 0.000011206 -0.000020120 -0.000015566 0.000007077 -0.000005884 0.000004014 -0.000018199 0.000008772 0.000014108 -0.000009287 0.000002459 0.000002486 0.000017778 0.000002135 -0.000005161 0.000010054 -0.000028903 0.000030573 0.000023525 -0.000018036 0.000009145 0.000023079 -0.000010688 0.000041519 -0.000002127 0.000001029 -0.000022531 -0.000000902 -0.000007969 -0.000007436 -0.000009953 -0.000007997 -0.000013431 0.000030385 -0.000013350 0.000019556 0.000020880 -0.000031441 0.000000299 0.000019236 -0.000016715 0.000005692 0.000007913 -0.000010342 0.000033161 -0.000026722 -0.000009222 -0.000001595 -0.000018766 -0.000020349 -0.000008897 -0.000021664 -0.000023635 0.000000631 228.1586999999999 AuxInfo=1/0/N:12,18,15,16,14,11,8,6,7,17,9,10,5,4,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s5;s7;s8s10;s7;s1s2s9;s10;s9;s14;s3s16;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s12;s14;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282783 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:12,18,15,16,14,11,8,6,7,17,9,10,5,4,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s5;s7;s8s10;s7;s1s2s9;s10;s9;s14;s3s16;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s12;s14;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4908.inp" -scrdir="/scratch/" chk=000282783-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282783 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 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 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| 0.000171 0.000046 0.018970 0.005731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.2185937742 216 504 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:12,18,15,16,14,11,8,6,7,17,9,10,5,4,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s5;s7;s8s10;s7;s1s2s9;s10;s9;s14;s3s16;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s12;s14;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333183 0.000000 8.846459 10.825318 0.000000 1.509002 3.576850 7.530368 0.000000 2.439364 3.667685 7.440088 1.560278 0.000000 2.446864 4.708689 6.558560 1.528423 2.637603 0.000000 3.872236 6.062236 5.104158 2.589908 3.191224 1.550949 0.000000 3.339251 4.463971 6.739037 2.605945 1.557136 2.940202 3.233309 0.000000 2.363860 2.486967 8.934664 2.397148 1.521618 3.740611 4.612593 2.540974 0.000000 4.586413 6.478121 4.350062 3.306963 3.176945 2.603122 1.536687 2.611993 4.662727 0.000000 4.371477 5.871067 5.229973 3.288722 2.596212 3.036059 2.592377 1.517218 3.916319 1.374273 0.000000 4.472948 6.618476 5.344240 3.062519 3.671131 2.588349 1.555935 4.175832 5.040328 2.550578 3.594477 0.000000 1.416876 1.243725 9.632037 2.391540 2.456152 3.621779 4.887127 3.384373 1.503118 5.284364 4.731158 5.426603 0.000000 6.033841 7.954090 2.877524 4.727070 4.589634 3.887033 2.524472 3.934074 6.082420 1.476404 2.473624 3.153424 6.759371 0.000000 3.644734 3.024464 9.750460 3.710465 2.601079 5.057357 5.790950 3.357283 1.355237 5.636675 4.719769 6.110284 2.501955 6.970107 0.000000 7.109863 8.851566 2.418626 5.791112 5.353947 5.136015 3.821260 4.555586 6.787472 2.561553 3.059452 4.252922 7.661537 1.371109 7.477768 0.000000 8.491626 10.307769 1.269491 7.160112 6.820359 6.378215 4.969013 6.032781 8.269058 3.906891 4.526130 5.256624 9.114726 2.492913 8.957706 1.490515 0.000000 9.654303 11.305557 2.440101 8.325388 7.769763 7.690736 6.327425 6.910013 9.138183 5.124750 5.469503 6.553213 10.128207 3.838151 9.651406 2.563275 1.525114 0.000000 2.095926 3.991126 7.828382 1.105748 2.194905 2.183602 2.932568 3.501942 2.875172 3.853231 4.037806 2.822323 2.891388 5.148624 4.044138 6.202888 7.510012 8.679761 0.000000 3.331089 4.511574 7.154790 2.201201 1.104282 3.201531 3.311217 2.171609 2.185169 3.188837 2.752647 3.376779 3.328962 4.428285 2.887189 5.047418 6.479282 7.345487 2.378112 0.000000 2.673219 4.989093 7.086686 2.142776 3.551982 1.106188 2.176070 4.018082 4.464057 3.517113 4.115918 2.882073 4.042620 4.629223 5.809234 5.950290 7.075183 8.464115 2.441293 4.083092 0.000000 2.612146 4.643260 6.689029 2.160020 2.931427 1.105695 2.188037 2.743799 3.884803 2.771885 2.926177 3.537131 3.667890 4.036575 5.173539 5.232966 6.478619 7.758318 3.080857 3.715046 1.773162 0.000000 4.581708 6.836455 4.748442 3.488108 4.232931 2.136859 1.111166 4.107834 5.607686 2.121254 3.317684 2.149094 5.724488 2.597109 6.824809 3.966475 4.871528 6.337313 3.825280 4.419091 2.369184 2.518287 0.000000 3.084306 4.124650 7.202614 2.783497 2.190384 2.900332 3.544521 1.110779 2.807184 3.121124 2.174371 4.731058 3.197145 4.438941 3.723568 5.172970 6.595153 7.536884 3.844343 3.087077 3.875530 2.323655 4.233514 0.000000 4.100043 4.723954 7.243343 3.521808 2.168059 4.036237 4.262422 1.106374 2.686330 3.435288 2.138742 5.085790 3.782745 4.580010 3.043997 4.920752 6.384863 7.046738 4.330982 2.558619 5.104577 3.810076 5.144482 1.761125 0.000000 5.371328 6.669380 5.008687 4.357022 3.482579 4.108882 3.549997 2.210441 4.655833 2.109113 1.099725 4.484846 5.587735 2.628485 5.244364 2.718520 4.125294 4.835170 5.097824 3.534109 5.175509 3.888661 4.135952 2.796212 2.345146 0.000000 4.487889 6.690181 6.117859 3.276307 4.243199 2.791749 2.204403 4.942583 5.448139 3.512625 4.542322 1.105817 5.581532 4.118889 6.582862 5.278106 6.185515 7.529439 2.809392 4.054559 2.650311 3.827528 2.509505 5.364561 5.907031 5.494788 0.000000 4.302702 6.225034 5.913877 2.839746 3.142753 2.935897 2.217111 3.902522 4.432483 2.841806 3.543879 1.105142 5.021286 3.606442 5.362270 4.497957 5.621040 6.757674 2.429805 2.591554 3.394582 3.905035 3.090745 4.634605 4.672704 4.416083 1.792497 0.000000 5.553689 7.681993 4.535860 4.121447 4.547944 3.540020 2.204422 4.856721 5.975622 2.789992 3.981812 1.104529 6.473908 2.838759 6.965557 3.780042 4.548857 5.838592 3.901382 4.122153 3.829177 4.371114 2.466991 5.477309 5.688966 4.682359 1.787050 1.779372 0.000000 6.443575 8.522808 2.480111 5.168594 5.323651 4.097927 2.663604 4.789375 6.827463 2.205059 3.410148 3.190862 7.341235 1.102575 7.817606 2.091757 2.623448 4.131400 5.507983 5.206843 4.610828 4.293053 2.296674 5.167956 5.545550 3.665558 3.962023 3.916793 2.703384 0.000000 4.509301 4.117868 9.493595 4.269597 2.915063 5.538138 6.007926 3.476393 2.149942 5.633146 4.648212 6.231977 3.512789 6.835368 1.095845 7.154802 8.603154 9.150887 4.551916 2.859191 6.388692 5.694271 7.076949 4.076862 2.924176 5.001711 6.834218 5.397818 6.960637 7.764652 0.000000 4.067427 2.762223 10.817719 4.466865 3.568850 5.842204 6.727313 4.301715 2.125546 6.654692 5.729551 7.060556 2.718799 8.017387 1.096076 8.548981 10.032582 10.721715 4.763068 3.935754 6.493219 5.901307 7.730547 4.483519 3.966534 6.243667 7.441826 6.326753 7.961691 8.843701 1.877649 0.000000 7.134065 8.651264 3.366354 5.848481 5.124747 5.445706 4.291737 4.254397 6.452250 2.867531 2.884731 4.707439 7.485644 2.159158 6.967361 1.098006 2.219849 2.700895 6.292558 4.751872 6.377113 5.509387 4.661852 4.982369 4.382232 2.275133 5.794009 4.709885 4.365862 3.091766 6.520802 8.035154 0.000000 10.597896 12.320355 2.564878 9.259297 8.789614 8.536619 7.126065 7.945818 10.184768 6.026198 6.479095 7.299499 11.136252 4.649998 10.729967 3.492168 2.165726 1.100429 9.583333 8.365059 9.239219 8.611177 7.013438 8.535803 8.122029 5.878020 8.211011 7.584675 6.493639 4.732538 10.239370 11.803588 3.775876 0.000000 9.693774 11.265721 3.163623 8.316521 7.654817 7.860256 6.495183 6.930186 8.980844 5.299316 5.570869 6.522536 10.078182 4.145478 9.387086 2.842255 2.175340 1.107021 8.578800 7.093671 8.667345 8.034907 6.661475 7.687228 6.984069 4.956690 7.523825 6.563601 5.798100 4.570537 8.795176 10.462231 2.705014 1.800943 0.000000 9.712812 11.223010 3.169758 8.473061 7.797026 7.870511 6.633806 6.764684 9.085583 5.287830 5.389253 7.061080 10.093236 4.142051 9.532253 2.839481 2.175967 1.106935 8.944941 7.463585 8.716549 7.799293 6.683482 7.322175 6.781979 4.583869 8.078962 7.228106 6.476008 4.583736 9.015253 10.570663 2.716855 1.801068 1.779621 0.000000 C15H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:12,18,15,16,14,11,8,6,7,17,9,10,5,4,13,3,2,1/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,15.3,16.1,17.1/rA:36OO1O1CCCCCC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s5;s5;s7;s8s10;s7;s1s2s9;s10;s9;s14;s3s16;s17;s4;s5;s6;s6;s7;s8;s8;s11;s12;s12;s12;s14;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0653134 0.1703734 0.1553901 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= 9162 LenP2D= 29955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.14D-03 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.593686011741 -806.706806583191 -0.113120571450 -806.757737200752 -0.050930617561 -806.316954918608 0.440782282144 -806.944574003930 -0.627619085322 -806.968924940647 -0.024350936717 -806.974243007307 -0.005318066660 -806.974455754680 -0.000212747373 -806.974493732606 -0.000037977925 -806.974500705357 -0.000006972751 -806.974526834236 -0.000026128879 -806.974526545768 0.000000288468 -806.974527187883 -0.000000642115 -806.974527416068 -0.000000228185 -806.974527440472 -0.000000024404 -806.974527442058 -0.000000001587 -806.974527442193 -0.000000000135 -806.974527442196 -0.000000000004 -806.974527442229 -0.000000000033 -806.974527442 19 8.029753620850e+02 -4.404707089155e+03 1.532538605854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 5.94D+02 2.00D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 2.05D+02 2.09D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 5.48D-01 6.88D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 2.23D-04 1.48D-03. 65 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.98D-08 1.00D-05. 7 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 1.42D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 6.24D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.838 13.618 169.173 -7.650 7.121 109.809 441.050 55.335 335.850 -30.581 22.794 190.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2583S 2018-03-26T12:04:15.000+02:00 -18.80702 -18.76306 -18.74973 -10.03039 -9.98925 -9.97670 -9.94504 -9.94182 -9.93437 -9.93192 -9.93097 -9.92903 -9.92894 -9.92858 -9.91854 -9.91460 -9.90297 -9.90092 -1.00637 -0.94255 -0.94199 -0.79224 -0.76673 -0.73649 -0.71498 -0.70228 -0.67374 -0.65217 -0.62839 -0.60525 -0.58212 -0.55528 -0.52942 -0.50093 -0.49232 -0.47355 -0.46097 -0.45462 -0.43627 -0.42039 -0.41854 -0.41145 -0.40700 -0.39623 -0.39248 -0.38164 -0.37729 -0.37452 -0.36748 -0.35985 -0.35281 -0.34778 -0.33966 -0.33769 -0.32420 -0.32252 -0.31732 -0.31333 -0.30273 -0.29722 -0.27635 -0.25844 -0.25410 -0.23010 -0.21756 -0.20088 -0.11235 -0.09915 -0.03487 0.00970 0.02438 0.03557 0.06183 0.06674 0.08114 0.08244 0.09560 0.09867 0.10796 0.11148 0.11547 0.11910 0.12623 0.12925 0.13724 0.14275 0.14765 0.14988 0.15424 0.16021 0.16519 0.17090 0.17641 0.17897 0.18766 0.19479 0.20453 0.20742 0.21068 0.22530 0.22875 0.23034 0.24494 0.24883 0.25221 0.25868 0.26074 0.26509 0.27195 0.28087 0.28866 0.29794 0.30186 0.31141 0.31306 0.32373 0.33437 0.33610 0.34468 0.34746 0.35909 0.37145 0.37405 0.38139 0.38845 0.39591 0.40463 0.41411 0.41953 0.42944 0.43714 0.44002 0.44773 0.45707 0.46935 0.47124 0.48388 0.50265 0.50814 0.51559 0.53188 0.53606 0.54346 0.54888 0.56249 0.57867 0.60642 0.61493 0.62714 0.64816 0.66031 0.69930 0.73429 0.74993 0.75749 0.77229 0.79156 0.81524 0.81626 0.83868 0.84223 0.87134 0.88197 0.89409 0.90029 0.91280 0.92708 0.93246 0.94394 0.95096 0.96496 1.00159 1.01374 1.04136 1.05483 1.06262 1.06585 1.09092 1.10274 1.12413 1.12642 1.13193 1.15151 1.17865 1.19523 1.21687 1.23925 1.24884 1.26683 1.28252 1.30689 1.37276 1.39193 1.42203 1.53635 1.64142 1.68058 1.77965 22.31901 22.39449 22.46402 22.50860 22.51845 22.56659 22.59244 22.61422 22.62567 22.64007 22.65370 22.68172 22.68901 22.70662 22.74449 41.52296 41.53421 41.55209 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 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 -0.218849 -0.204918 -0.237041 -0.082650 -0.281116 -0.491381 -0.181021 -0.506951 0.358404 0.449153 -0.359590 -0.736363 0.086127 -0.277697 -0.702313 -0.306330 0.185048 -0.786170 0.254235 0.258921 0.232278 0.228202 0.221132 0.247505 0.230814 0.223768 0.224844 0.218433 0.241595 0.261767 0.236058 0.261517 0.227825 0.256507 0.234543 0.233714 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 C C C C C C C C C C C C C C C -0.218849 -0.204918 -0.237041 0.171584 -0.022196 -0.030901 0.040111 -0.028631 0.358404 0.449153 -0.135822 -0.051492 0.086127 -0.015929 -0.204738 -0.078505 0.185048 -0.061405 0.00000 -8.01408487e-01 1.39854931e+00 9.68727381e-01 2.64838176e+02 1.36177820e+01 1.69173255e+02 -7.64959707e+00 7.12096371e+00 1.09809497e+02 -13.6088 -6.9694 -4.7409 0.0006 0.0006 0.0009 28.9598 41.2679 49.4240 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 28.9529 41.1691 49.4194 66.5771 86.1414 92.9886 127.0137 146.7378 156.1976 172.4693 195.1251 244.6755 248.7239 269.9919 276.5517 289.9682 306.2789 326.8737 385.9379 416.4957 436.3595 481.4232 494.3780 543.7662 566.6886 590.0612 607.2454 617.5779 651.8515 661.9352 699.1301 737.3599 772.1177 788.1533 811.7606 828.3000 864.7926 882.9628 906.5460 915.6914 927.2130 947.9696 953.7954 986.3416 988.3275 1002.6500 1005.6462 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