Gaussian 09 GINC-KIMIK2079 CBGUSER 000291906 EM64L-G09RevD.01 10-Apr-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 192.12659999999994 0 1 AuxInfo=1/0/N:13,12,9,8,11,10,15,14,5,4,7,6,3,2,1/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s7s10;s8;s9s12;s1;s3s14;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22837.inp" -scrdir="/scratch/" chk=000291906.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 000291906 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 6 14 7 32 15 37 5 6 8 16 7 9 17 10 18 11 19 12 20 21 13 22 23 11 24 25 26 27 13 28 29 30 31 15 33 34 35 36 1.4517 1.4461 1.4452 0.9729 1.4324 0.9818 1.5461 1.5443 1.5396 1.118 1.5429 1.5393 1.1182 1.5383 1.1089 1.5385 1.1106 1.5343 1.108 1.1056 1.534 1.1089 1.1055 1.5279 1.1056 1.1084 1.1052 1.1088 1.5357 1.107 1.1058 1.1071 1.1058 1.5311 1.103 1.1041 1.1058 1.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 6 7 15 5 5 5 6 6 8 4 4 4 7 7 9 1 1 1 4 4 10 2 2 2 5 5 11 4 4 4 12 12 20 5 5 5 13 13 22 6 6 6 11 11 24 7 7 7 10 10 26 8 8 8 13 13 28 9 9 9 12 12 30 1 1 1 15 15 33 3 3 3 14 14 35 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 32 37 6 8 16 8 16 16 7 9 17 9 17 17 4 10 18 10 18 18 5 11 19 11 19 19 12 20 21 20 21 21 13 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 15 33 34 33 34 34 14 35 36 35 36 36 114.9882 110.764 109.6851 110.1975 109.8808 109.4326 110.996 107.9682 108.3118 110.2462 109.9979 109.5196 110.8792 107.8753 108.2656 103.3032 108.3423 109.582 111.94 111.8027 111.4873 104.141 108.9315 108.0754 111.9837 111.9486 111.3944 110.8153 109.072 110.3667 110.378 109.932 106.171 110.8225 108.9803 110.4216 110.4258 110.0259 106.0531 111.1024 110.1889 109.0603 110.2293 110.6803 105.4251 110.9585 110.3451 109.1324 110.1365 110.5464 105.585 111.4207 109.76 109.8234 109.7406 109.941 106.011 111.4264 109.7463 109.8062 109.7798 109.9507 105.986 103.7013 109.1741 109.7915 112.3862 111.5971 109.9886 110.7235 103.044 109.4872 112.0954 110.9574 110.2529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 6 6 6 32 32 32 37 37 37 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 4 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 4 4 4 18 18 18 2 2 2 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 1 1 1 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 6 6 6 14 14 14 7 7 7 15 15 15 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 4 10 18 15 33 34 5 11 19 14 35 36 7 9 17 7 9 17 7 9 17 1 10 18 1 10 18 1 10 18 12 20 21 12 20 21 12 20 21 2 11 19 2 11 19 2 11 19 13 22 23 13 22 23 13 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 7 26 27 7 26 27 7 26 27 9 30 31 9 30 31 9 30 31 3 35 36 3 35 36 3 35 36 158.8826 -82.2437 39.595 179.2825 -60.7305 59.9174 178.7782 -61.583 59.5891 63.9196 -176.049 -58.7324 -55.9027 -178.4826 62.6434 -178.5186 58.9015 -59.9726 62.6746 -59.9053 -178.7793 172.6382 56.2876 -69.6181 -65.4036 178.2457 52.34 53.1675 -63.1831 170.9112 -57.9048 -179.6135 64.1116 179.9525 58.2439 -58.0311 61.5889 -60.1197 -176.3947 173.9874 56.4376 -69.4935 -63.9518 178.4985 52.5674 54.4393 -63.1105 170.9584 -57.8404 -179.5527 64.3373 179.9539 58.2417 -57.8684 61.7997 -59.9126 -176.0226 -169.0834 68.4505 -46.8187 -55.8239 -178.29 66.4407 70.2541 -52.212 -167.4812 -170.5114 67.1306 -48.4598 -55.8663 -178.2243 66.1853 70.367 -51.991 -167.5814 55.7173 -66.0491 177.7807 176.6565 54.8901 -61.2801 -66.553 171.6806 55.5105 55.5871 -66.2232 177.6547 176.4475 54.6372 -61.4849 -66.8213 171.3685 55.2464 54.7727 177.2518 -66.4508 177.2154 -60.3055 55.9919 -66.5473 55.9318 172.2291 -54.4586 67.3322 -176.4428 67.319 -170.8901 -54.6652 -176.4541 -54.6632 61.5618 -93.1342 152.4075 28.6585 149.0888 34.6306 -89.1185 24.9872 -89.471 146.7799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8391 LenP2D= 27788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.90D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00430 0.00470 0.00480 0.00526 0.00563 0.00843 0.01013 0.01069 0.01103 0.01430 0.01508 0.02298 0.02403 0.03562 0.03601 0.03748 0.04061 0.04161 0.04386 0.04395 0.04687 0.04735 0.04755 0.04812 0.04830 0.04892 0.05097 0.05327 0.05481 0.05565 0.05653 0.05788 0.05841 0.05874 0.06163 0.06681 0.06895 0.06934 0.07880 0.07946 0.08051 0.08063 0.08090 0.08111 0.08120 0.08328 0.09896 0.10860 0.10928 0.11946 0.12041 0.12806 0.13288 0.13374 0.13761 0.14741 0.15095 0.16078 0.16865 0.17311 0.17464 0.19348 0.20116 0.21473 0.22061 0.22425 0.25593 0.26607 0.26943 0.27285 0.27452 0.28360 0.28442 0.28516 0.28818 0.28872 0.29777 0.30606 0.31747 0.31790 0.32425 0.32610 0.32716 0.32724 0.32780 0.32818 0.32873 0.32909 0.32914 0.33009 0.33047 0.33053 0.33063 0.33072 0.33102 0.33127 0.33222 0.33908 0.38092 0.38348 0.39871 0.42516 0.51563 0.52369 RFO step: Lambda=-6.64528802D-08. 1 2 3 0.00147652 0.00000222 0.00000000 0.00000162 0.00000008 0.00000008 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 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.79428 2.77985 2.79321 1.87218 2.76985 1.87667 2.94371 2.91744 2.92728 2.10306 2.91161 2.92655 2.10288 2.91876 2.11015 2.91447 2.10861 2.92118 2.08743 2.10050 2.92098 2.08685 2.10027 2.92179 2.09013 2.09454 2.09576 2.09495 2.92274 2.09767 2.09268 2.09751 2.09253 2.89208 2.10198 2.09701 2.08453 2.09848 2.00937 1.89875 1.85444 1.94120 1.92335 1.88881 1.95448 1.86669 1.88645 1.93918 1.92997 1.89053 1.95300 1.86265 1.88539 1.86194 1.94360 1.89442 1.95066 1.90306 1.90868 1.86112 1.93698 1.91298 1.94980 1.90131 1.90100 1.94928 1.90579 1.89842 1.93425 1.90629 1.86768 1.94812 1.90198 1.89961 1.93822 1.90659 1.86720 1.92792 1.93396 1.88834 1.91736 1.92494 1.87034 1.93673 1.92464 1.88953 1.91641 1.92614 1.86907 1.94301 1.90499 1.91949 1.90488 1.92663 1.86293 1.93982 1.90542 1.92070 1.90605 1.92666 1.86345 1.83513 1.92738 1.93249 1.94087 1.92146 1.90597 1.93434 1.85053 1.93602 1.93123 1.90632 1.90487 2.83467 -1.31579 0.78625 -3.09790 -1.00272 1.11052 -3.11426 -0.98704 1.11340 0.85175 2.94834 -1.26899 -0.93864 -3.11834 1.10194 -3.11687 0.98661 -1.07630 1.10695 -1.07275 -3.13566 3.08678 0.95850 -1.15371 -1.03578 3.11913 1.00692 1.02777 -1.10051 3.07047 -0.98435 -3.12978 1.12090 3.12823 0.98279 -1.04971 1.07646 -1.06897 -3.10147 3.07594 0.95685 -1.14404 -1.04056 3.12354 1.02264 1.01838 -1.10071 3.08158 -0.98649 -3.13352 1.11918 3.12487 0.97784 -1.05264 1.07955 -1.06748 -3.09796 -3.06196 1.09226 -0.95336 -0.98135 -3.11030 1.12726 1.12760 -1.00136 -3.04698 -3.06044 1.09535 -0.94421 -0.98586 -3.11326 1.13037 1.11522 -1.01218 -3.05174 0.96902 -1.13484 3.11009 3.09817 0.99430 -1.04395 -1.13162 3.04770 1.00944 0.96563 -1.13796 3.10540 3.09187 0.98828 -1.05154 -1.13596 3.04363 1.00381 0.98694 3.11914 -1.10762 3.12564 -1.02535 1.03108 -1.09970 1.03250 3.08893 -0.94937 1.15385 -3.08570 1.15457 -3.02540 -0.98177 -3.08632 -0.98310 1.06053 -1.05685 -3.10461 1.08126 3.14012 1.09236 -1.00496 1.02529 -1.02247 -3.11978 0.00002 0.00003 -0.00002 0.00000 -0.00009 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 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-0.00020 -0.00017 -0.00024 -0.00023 -0.00021 -0.00027 -0.00013 -0.00025 -0.00034 -0.00014 -0.00025 -0.00035 -0.00018 -0.00029 -0.00039 0.00021 0.00013 0.00016 0.00016 0.00008 0.00012 0.00024 0.00016 0.00020 0.00020 0.00028 0.00022 0.00026 0.00034 0.00028 0.00021 0.00029 0.00024 0.00002 -0.00001 -0.00001 0.00008 0.00005 0.00005 0.00012 0.00009 0.00009 0.00070 0.00086 0.00083 0.00071 0.00087 0.00084 0.00072 0.00088 0.00085 -0.00001 -0.00002 0.00008 0.00000 -0.00002 0.00009 -0.00010 -0.00011 0.00000 -0.00008 -0.00011 -0.00008 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00008 0.00009 0.00009 -0.00046 -0.00038 -0.00044 -0.00045 -0.00038 -0.00044 -0.00047 -0.00039 -0.00045 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00074 0.00098 0.00080 0.00069 0.00093 0.00075 0.00059 0.00083 0.00065 2.79438 2.78004 2.79313 1.87219 2.76967 1.87668 2.94357 2.91757 2.92732 2.10308 2.91160 2.92657 2.10291 2.91870 2.11017 2.91445 2.10862 2.92118 2.08739 2.10051 2.92095 2.08684 2.10028 2.92167 2.09013 2.09453 2.09577 2.09497 2.92271 2.09766 2.09268 2.09751 2.09253 2.89192 2.10197 2.09697 2.08461 2.09842 2.00919 1.89867 1.85416 1.94129 1.92334 1.88883 1.95439 1.86666 1.88647 1.93908 1.93009 1.89057 1.95297 1.86265 1.88537 1.86184 1.94369 1.89432 1.95076 1.90298 1.90875 1.86123 1.93693 1.91299 1.94966 1.90122 1.90117 1.94936 1.90581 1.89830 1.93427 1.90628 1.86769 1.94811 1.90199 1.89955 1.93825 1.90660 1.86721 1.92803 1.93402 1.88824 1.91714 1.92505 1.87039 1.93699 1.92463 1.88937 1.91630 1.92617 1.86906 1.94303 1.90499 1.91944 1.90489 1.92665 1.86294 1.93980 1.90540 1.92069 1.90606 1.92669 1.86346 1.83523 1.92738 1.93241 1.94085 1.92126 1.90616 1.93427 1.85045 1.93594 1.93106 1.90662 1.90494 2.83702 -1.31331 0.78880 -3.09672 -1.00150 1.11192 -3.11364 -0.98656 1.11406 0.85127 2.94757 -1.26975 -0.93889 -3.11857 1.10165 -3.11707 0.98644 -1.07653 1.10672 -1.07296 -3.13593 3.08664 0.95825 -1.15406 -1.03592 3.11888 1.00657 1.02759 -1.10080 3.07007 -0.98414 -3.12966 1.12107 3.12839 0.98287 -1.04959 1.07671 -1.06881 -3.10128 3.07614 0.95713 -1.14382 -1.04030 3.12388 1.02292 1.01859 -1.10041 3.08182 -0.98647 -3.13353 1.11917 3.12496 0.97789 -1.05259 1.07967 -1.06739 -3.09787 -3.06127 1.09312 -0.95253 -0.98064 -3.10944 1.12810 1.12832 -1.00048 -3.04613 -3.06045 1.09533 -0.94413 -0.98586 -3.11328 1.13046 1.11512 -1.01230 -3.05175 0.96894 -1.13495 3.11000 3.09816 0.99427 -1.04396 -1.13160 3.04769 1.00946 0.96563 -1.13794 3.10543 3.09190 0.98832 -1.05149 -1.13589 3.04372 1.00391 0.98648 3.11875 -1.10806 3.12519 -1.02573 1.03065 -1.10016 1.03211 3.08848 -0.94938 1.15381 -3.08570 1.15457 -3.02542 -0.98175 -3.08629 -0.98311 1.06057 -1.05611 -3.10363 1.08206 3.14081 1.09329 -1.00421 1.02589 -1.02163 -3.11913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.009520 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.668396e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 6 14 7 32 15 37 5 6 8 16 7 9 17 10 18 11 19 12 20 21 13 22 23 11 24 25 26 27 13 28 29 30 31 15 33 34 35 36 1.4787 1.471 1.4781 0.9907 1.4657 0.9931 1.5577 1.5438 1.5491 1.1129 1.5408 1.5487 1.1128 1.5445 1.1166 1.5423 1.1158 1.5458 1.1046 1.1115 1.5457 1.1043 1.1114 1.5461 1.1061 1.1084 1.109 1.1086 1.5466 1.11 1.1074 1.11 1.1073 1.5304 1.1123 1.1097 1.1031 1.1105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 6 7 15 5 5 5 6 6 8 4 4 4 7 7 9 1 1 1 4 4 10 2 2 2 5 5 11 4 4 4 12 12 20 5 5 5 13 13 22 6 6 6 11 11 24 7 7 7 10 10 26 8 8 8 13 13 28 9 9 9 12 12 30 1 1 1 15 15 33 3 3 3 14 14 35 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 32 37 6 8 16 8 16 16 7 9 17 9 17 17 4 10 18 10 18 18 5 11 19 11 19 19 12 20 21 20 21 21 13 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 13 28 29 28 29 29 12 30 31 30 31 31 15 33 34 33 34 34 14 35 36 35 36 36 115.1283 108.7905 106.2518 111.2227 110.1997 108.2207 111.9834 106.9536 108.0856 111.1066 110.5793 108.3197 111.8989 106.7221 108.025 106.6814 111.3598 108.5421 111.7644 109.0374 109.3593 106.6345 110.981 109.6056 111.7155 108.937 108.9193 111.6855 109.1939 108.7714 110.8245 109.2224 107.01 111.6192 108.9756 108.8394 111.0517 109.2394 106.9824 110.4614 110.8076 108.194 109.8566 110.2912 107.1626 110.9663 110.2736 108.262 109.8025 110.3595 107.0898 111.3261 109.148 109.9787 109.1415 110.3877 106.7382 111.1438 109.1725 110.0482 109.2086 110.3893 106.7676 105.1452 110.4305 110.7238 111.2038 110.0916 109.204 110.8296 106.0275 110.9259 110.6512 109.2239 109.1409 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 6 6 6 32 32 32 37 37 37 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 4 9 9 9 17 17 17 4 4 4 7 7 7 17 17 17 1 1 1 4 4 4 18 18 18 2 2 2 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 8 8 8 28 28 28 29 29 29 1 1 1 33 33 33 34 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 6 6 6 14 14 14 7 7 7 15 15 15 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 4 10 18 15 33 34 5 11 19 14 35 36 7 9 17 7 9 17 7 9 17 1 10 18 1 10 18 1 10 18 12 20 21 12 20 21 12 20 21 2 11 19 2 11 19 2 11 19 13 22 23 13 22 23 13 22 23 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 13 28 29 13 28 29 13 28 29 12 30 31 12 30 31 12 30 31 7 26 27 7 26 27 7 26 27 9 30 31 9 30 31 9 30 31 3 35 36 3 35 36 3 35 162.4147 -75.3889 45.0489 -177.4966 -57.4517 63.628 -178.4342 -56.5534 63.7929 48.8019 168.9273 -72.7076 -53.7802 -178.6679 63.1363 -178.5838 56.5285 -61.6672 63.4236 -61.4642 -179.6599 176.8593 54.918 -66.1028 -59.3458 178.713 57.6921 58.8868 -63.0544 175.9247 -56.3989 -179.3234 64.2228 179.2344 56.3099 -60.1438 61.6769 -61.2476 -177.7013 176.2385 54.8235 -65.5488 -59.6196 178.9654 58.593 58.3491 -63.0659 176.5617 -56.5217 -179.5375 64.1245 179.042 56.0262 -60.3118 61.8538 -61.162 -177.5 -175.4377 62.5822 -54.6234 -56.2271 -178.2073 64.5871 64.6067 -57.3735 -174.5791 -175.3501 62.7589 -54.0994 -56.4856 -178.3765 64.7652 63.8972 -57.9938 -174.8521 55.5209 -65.0217 178.1949 177.5118 56.9692 -59.8142 -64.8372 174.6202 57.8368 55.3263 -65.2005 177.9264 177.1513 56.6245 -60.2486 -65.0859 174.3873 57.5142 56.5476 178.7133 -63.4618 179.0861 -58.7482 59.0768 -63.0079 59.1577 176.9827 -54.3947 66.1108 -176.7976 66.1518 -173.3428 -56.2511 -176.8331 -56.3276 60.764 -60.5533 -177.8812 61.9515 179.9155 62.5875 -57.5798 58.745 -58.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 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0.19800 1.17440 0.81412 0.75104 0.59535 0.77536 0.93976 0.88787 0.01729 0.15624 0.14078 1.17439 0.81423 0.74845 0.59911 0.90693 0.86511 0.82639 0.16427 0.10776 0.13986 0.51086 0.25010 0.51045 0.25052 0.51841 0.27477 0.51874 0.27041 0.51210 0.25874 0.51600 0.28933 0.51111 0.24689 0.51599 0.29042 0.51603 0.28370 0.51104 0.27020 0.51580 0.29269 0.51033 0.26560 0.51495 0.28873 0.51633 0.28360 0.51490 0.28748 0.51626 0.28365 0.49885 0.16701 0.51830 0.29636 0.51516 0.27374 0.51563 0.27884 0.51166 0.27495 0.49209 0.16410 0.9921 -1.3574 -0.1208 1.6856 -114.7805 -85.7110 -87.8826 -1.5886 7.4728 -3.5113 -18.6558 10.4137 8.2421 -1.5886 7.4728 -3.5113 92.4954 -28.7185 9.6301 12.2364 9.4328 -18.1801 -7.5102 -1.9821 11.0584 -4.9797 -4439.2142 -1406.1936 -261.4086 -50.2311 186.0441 -87.9064 9.1570 -28.2163 32.5864 -793.4410 -619.4487 -295.1176 -30.1010 23.7318 4.9140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,12,9,8,11,10,15,14,5,4,7,6,3,2,1/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s7s10;s8;s9s12;s1;s3s14;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710612 0.000000 2.813228 8.225702 0.000000 2.424973 3.820977 5.048821 0.000000 3.825484 2.421280 6.498137 1.557745 0.000000 1.478669 4.303751 4.208596 1.543845 2.559522 0.000000 4.308529 1.478102 6.765133 2.555206 1.540757 2.971396 0.000000 2.913426 4.967116 5.352143 1.549052 2.548045 2.563879 3.920024 0.000000 4.976872 2.910546 7.503763 2.553601 1.548664 3.927573 2.559725 2.973927 0.000000 2.497146 3.853638 4.624941 2.556830 2.992761 1.544540 2.544731 3.938460 4.421981 0.000000 3.854243 2.489152 6.164246 2.984489 2.551660 2.538857 1.542273 4.412249 3.932614 1.546142 0.000000 4.323971 5.228728 6.546322 2.561007 2.990309 3.937671 4.429612 1.545821 2.550693 5.117811 5.337659 0.000000 5.238025 4.318203 7.711198 2.997624 2.559596 4.438593 3.932923 2.553557 1.545719 5.348233 5.111247 1.546645 0.000000 1.471036 6.706442 2.466965 3.768361 5.026987 2.489531 5.373481 4.133928 6.304271 3.159645 4.565199 5.623122 6.535809 0.000000 2.383802 8.032596 1.465743 4.764823 6.194681 3.764306 6.636354 4.859015 7.302079 4.474564 5.954977 6.215553 7.367483 1.530421 0.000000 2.614999 4.154071 4.800030 1.112893 2.179271 2.150347 2.806829 2.169894 2.785336 2.786704 3.360535 2.796495 3.354420 4.066945 4.842316 0.000000 4.155287 2.602786 6.948736 2.180503 1.112796 2.810013 2.144505 2.781548 2.168684 3.365545 2.778127 3.348837 2.795347 5.151321 6.421507 3.090962 0.000000 2.117423 4.482129 4.800597 2.180592 2.844574 1.116642 3.387063 2.783279 4.263085 2.185391 2.815561 4.224649 4.614302 2.635551 4.035738 3.077921 2.638012 0.000000 4.479027 2.129950 6.645380 2.833117 2.175978 3.377245 1.115829 4.251568 2.784034 2.809976 2.177072 4.605089 4.223430 5.646142 6.756851 2.626386 3.072023 4.067001 0.000000 2.518238 5.906287 4.559606 2.178270 3.504071 2.771584 4.724753 1.104619 3.979165 4.219463 5.017567 2.196322 3.516943 3.649150 4.070806 2.498584 3.786539 3.080160 4.937298 0.000000 3.302774 5.088098 5.853280 2.177894 2.807637 2.798301 4.215313 1.111537 3.376992 4.221420 4.555009 2.180938 2.830787 4.246058 5.102174 3.086126 2.579876 2.554046 4.791371 1.781592 0.000000 5.911332 2.509390 8.492972 3.505941 2.174873 4.726737 2.761899 3.978055 1.104313 5.020112 4.207050 3.516268 2.198878 7.174850 8.266845 3.787338 2.493226 4.945017 3.079923 5.025230 4.202547 0.000000 5.103493 3.304972 7.372741 2.814577 2.178353 4.225548 2.796782 3.379095 1.111415 4.568012 4.218991 2.829623 2.180978 6.516301 7.387653 2.586046 3.085650 4.804547 2.557571 4.206444 4.055650 1.780931 0.000000 2.790117 4.664133 4.489835 3.519610 4.000903 2.196056 3.503054 4.752805 5.479980 1.106051 2.185324 6.057102 6.350027 2.903321 4.259445 3.796376 4.194578 2.515815 3.813539 4.902057 4.903230 6.038556 5.670818 0.000000 2.688323 4.203719 4.345164 2.816983 3.386775 2.164063 2.820986 4.247036 4.591784 1.108380 2.192639 5.270008 5.587583 3.502860 4.550476 2.588018 4.038141 3.088429 2.629185 4.415452 4.775514 5.250492 4.465107 1.781953 0.000000 4.671847 2.775522 6.679898 3.994682 3.513039 3.501775 2.189493 5.473001 4.742885 2.186850 1.109027 6.339953 6.048299 5.259271 6.611638 4.190499 3.786949 3.823723 2.503788 6.040370 5.660860 4.883080 4.896109 2.514637 2.525072 0.000000 4.203267 2.675857 6.650061 3.382191 2.814728 2.817796 2.163135 4.584145 4.242394 2.193678 1.108600 5.578525 5.264299 4.718284 6.206582 4.036335 2.581367 2.637465 3.083031 5.249573 4.453486 4.403440 4.774046 2.525045 3.111886 1.783688 0.000000 4.458377 5.540119 6.368321 2.838778 3.412714 4.252738 4.643858 2.178858 2.836814 5.288978 5.616696 1.110039 2.179497 5.847531 6.282793 2.618138 4.047743 4.784077 4.548866 2.507461 3.093922 3.848120 2.663423 6.270675 5.205983 6.528436 6.052756 0.000000 4.961307 6.211219 7.017034 3.518902 3.991156 4.745038 5.478439 2.187614 3.513444 6.051234 6.326116 1.107397 2.193577 6.135387 6.580236 3.808252 4.163465 4.889485 5.706001 2.537031 2.503305 4.364049 3.844027 6.922550 6.252701 7.360644 6.469218 1.779484 0.000000 5.547555 4.449591 8.154608 3.420998 2.839051 4.653217 4.248237 2.840847 2.179024 5.626919 5.282316 2.180305 1.109955 6.699528 7.623043 4.053884 2.618693 4.559064 4.783018 3.849488 2.666212 2.508858 3.093906 6.538547 6.061195 6.261831 5.199864 3.092117 2.499736 0.000000 6.220451 4.959163 8.565706 3.997530 3.518193 5.486968 4.741436 3.515460 2.188359 6.336742 6.045521 2.193539 1.107319 7.556327 8.303346 4.167875 3.808184 5.714924 4.890789 4.362769 3.845285 2.543993 2.502369 7.370319 6.478336 6.913643 6.247860 2.498232 2.544899 1.779693 0.000000 6.227957 0.990714 8.590989 4.559416 3.291989 4.851044 2.027233 5.824244 3.820783 4.099375 2.642805 6.144655 5.275497 7.136935 8.480729 4.786197 3.506358 5.071836 2.414494 6.705249 5.975129 3.397460 4.055133 4.784880 4.364799 2.510213 2.903643 6.380540 7.153835 5.438860 5.877921 0.000000 2.131559 6.825843 3.437332 4.017439 5.136313 2.750177 5.619727 4.164080 6.443008 3.602970 4.788830 5.699831 6.544887 1.112319 2.193366 4.572343 5.021773 2.422734 6.085301 3.768371 3.981688 7.254144 6.831228 3.306908 4.206539 5.565570 4.684973 6.119474 6.100809 6.524436 7.602082 7.313971 0.000000 2.133225 6.659886 2.720290 4.243721 5.327967 2.800575 5.358565 4.917347 6.708251 2.891035 4.307983 6.392489 7.159285 1.109690 2.177246 4.473257 5.477552 2.997047 5.595545 4.567765 5.046163 7.497078 6.879159 2.298985 3.201313 4.799892 4.501032 6.576171 7.014844 7.339739 8.192362 6.943066 1.811267 0.000000 3.364295 8.869481 2.063497 5.762565 7.133865 4.633797 7.507835 5.855001 8.309932 5.213118 6.676481 7.246450 8.378316 2.179396 1.103088 5.897725 7.275549 4.756233 7.675688 5.081704 5.982633 9.243674 8.437740 4.795690 5.350585 7.262528 6.840938 7.361092 7.565269 8.564798 9.336535 9.270869 2.558483 2.514579 0.000000 2.629762 8.288416 2.131716 4.744063 6.231776 4.013208 6.913219 4.484875 7.188405 5.024240 6.426874 5.745848 7.023937 2.166673 1.110468 4.863311 6.425215 4.215462 7.062387 3.555715 4.704270 8.197409 7.306743 4.985923 5.136786 7.204680 6.634964 5.840372 5.945291 7.256386 7.908766 8.843748 2.508269 3.091348 1.803675 0.000000 2.323256 7.496067 0.993091 4.298104 5.748000 3.652461 6.020870 4.687791 6.668042 4.080359 5.580538 5.791006 6.924943 2.528413 1.987302 3.917518 6.306045 4.414973 5.818541 3.955521 5.324117 7.667765 6.463424 4.161447 3.676230 6.122486 6.167622 5.530229 6.341785 7.451954 7.742938 7.881027 3.568410 2.844403 2.865706 2.444943 0.000000 0.8570187 0.3472651 0.2644065 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8380 LenP2D= 27729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.868568474496 -694.945416474295 -0.076847999799 -695.206766538357 -0.261350064062 -695.212702593371 -0.005936055014 -695.217021513831 -0.004318920460 -695.217146010530 -0.000124496700 -695.217159973772 -0.000013963241 -695.216973133702 0.000186840070 -695.216973548150 -0.000000414448 -695.216973619622 -0.000000071473 -695.216973727746 -0.000000108124 -695.216973732644 -0.000000004898 -695.216973733119 -0.000000000475 -695.216973733147 -0.000000000027 -695.216973733132 0.000000000015 -695.216973733 15 6.922283663353e+02 -3.829922592682e+03 1.339014213422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.90337932e-01 -5.34033430e-01 -4.75337338e-02 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002013977 0.008109152 0.006082481 0.021528481 0.003203577 -0.009939816 -0.017161475 -0.011905812 0.017114225 0.002035415 -0.005272307 -0.010611699 -0.002741496 -0.001203456 0.010924446 0.002932422 0.002029302 0.018911884 -0.001542988 -0.000398913 -0.011045741 -0.007759401 0.005058773 0.004718948 0.010033211 -0.003797606 -0.005088973 -0.005122891 -0.005442611 -0.002298493 -0.000773470 -0.003058832 0.001283341 0.000156068 0.007245784 -0.002487698 0.005938984 0.004897042 0.002141617 -0.000970995 0.010938863 0.001158506 -0.008077176 0.000190620 -0.012332966 -0.000242133 -0.002226927 -0.004588067 -0.001552702 -0.001447391 0.004649208 0.003815019 -0.000589370 -0.003071720 -0.006928994 0.004767329 0.001757548 0.001070662 -0.000760253 0.000082344 0.002040009 -0.002135920 -0.002808798 -0.002003582 0.000712679 0.000142818 -0.002980022 0.000419286 0.002835521 -0.000539342 -0.001346864 -0.001537029 0.001914948 0.003733267 -0.000160859 0.000396150 -0.002327897 0.002406655 0.002060344 0.003198956 0.000193627 -0.000314252 -0.001216954 0.001884089 -0.000010530 0.001582671 -0.000631415 -0.000898414 -0.001071044 -0.001813788 0.001172784 0.000984535 0.000555259 0.001290717 -0.014364099 0.005507836 -0.000796467 0.000639313 -0.006636430 -0.007474747 -0.001770222 -0.002674699 0.004284758 0.001814589 -0.001831843 0.004432483 0.002191501 -0.007508965 0.004802600 -0.001380761 0.004718644 0.021528481 0.005786652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.230302818856 -695.230308873622 -0.000006054767 -695.230308574671 0.000000298952 -695.230309005418 -0.000000430747 -695.230309006131 -0.000000000714 -695.230309007025 -0.000000000893 -695.230309007068 -0.000000000043 -695.230309007058 0.000000000010 -695.230309007 8 6.917074042555e+02 -3.815172442267e+03 1.331841147693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 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 -18.766103 -18.756322 -18.746216 -9.950387 -9.947158 -9.946010 -9.940581 -9.901704 -9.901018 -9.899080 -9.896916 -9.883286 -9.882272 -9.882017 -9.879129 -0.938488 -0.923259 -0.910216 -0.767351 -0.723577 -0.692196 -0.667180 -0.660133 -0.629963 -0.567489 -0.556118 -0.544114 -0.522329 -0.507659 -0.492941 -0.455401 -0.450843 -0.436298 -0.429493 -0.406739 -0.401066 -0.393156 -0.386989 -0.376047 -0.368246 -0.360009 -0.347896 -0.344729 -0.334610 -0.321847 -0.317945 -0.313888 -0.301663 -0.292392 -0.287689 -0.277928 -0.272351 -0.269545 -0.266575 -0.251349 -0.244226 -0.215853 -0.211000 -0.206921 0.031097 0.046345 0.069651 0.084584 0.091679 0.096703 0.098921 0.104086 0.109117 0.116177 0.123050 0.131885 0.137496 0.138689 0.144707 0.151120 0.154880 0.161015 0.163726 0.166644 0.174018 0.176717 0.179747 0.184414 0.194539 0.197495 0.202557 0.205526 0.211610 0.211980 0.219619 0.222875 0.225548 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13236 0.85940 0.93599 0.93839 0.95203 1.24197 1.22182 0.18205 0.44453 0.41622 1.13236 0.85944 0.94413 0.92843 1.09791 1.04170 1.29423 0.39536 0.26502 0.49826 1.13236 0.85950 0.94733 0.90609 1.11353 1.34440 0.97675 0.36239 0.54212 0.26377 1.17432 0.81401 0.72084 0.57360 0.85509 0.86812 0.89851 0.03798 0.02814 0.13885 1.17432 0.81404 0.72281 0.55345 0.86490 0.85817 0.89971 0.03981 0.00101 0.13588 1.17448 0.81395 0.74121 0.56791 0.75429 0.86148 0.91570 -0.01847 0.05338 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0.51263 0.30385 0.51373 0.28101 0.51510 0.27837 0.51239 0.28970 0.48186 0.16668 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.324752 -0.456833 -0.448237 -0.109461 -0.064097 -0.008966 -0.126653 -0.461945 -0.467928 -0.457610 -0.454057 -0.402494 -0.402773 -0.246974 -0.323283 0.224200 0.224680 0.180910 0.188938 0.232138 0.185605 0.244225 0.184567 0.204174 0.215127 0.190458 0.218481 0.191839 0.199478 0.192782 0.199737 0.334028 0.183524 0.205261 0.206530 0.197916 0.351463 0.00000 3.70474095e-01 -6.77154969e-01 -5.07486578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9417 -1.7212 -1.2899 2.3480 -112.8630 -85.4556 -90.6087 1.5151 12.9336 -2.7063 -16.5539 10.8535 5.7004 1.5151 12.9336 -2.7063 52.3322 -34.7789 1.4420 15.4102 -5.9004 -48.3079 3.0331 -0.8287 7.0769 -4.3434 -4150.4200 -1418.3635 -277.4998 96.6442 293.3476 -53.0557 -24.0153 -16.4549 5.4153 -811.6769 -685.8665 -308.0932 -38.6703 22.9583 16.0596 0 -695.230309 4.662E-9 1.956E-5 -12.3074253,8.0693364,4.2380888,1.1264474,9.6158189,-2.0120813 C01 [X(C12H22O3)] 0.3704741 -0.677155 -0.5074866 @ 0.000010335 0.000021497 0.000035229 -0.000000520 0.000025636 -0.000003521 0.000002704 -0.000021432 -0.000044490 0.000039353 -0.000017041 0.000001225 -0.000029450 0.000038733 0.000009499 -0.000011695 -0.000057596 0.000002043 0.000036149 -0.000016743 -0.000010056 -0.000019722 0.000022532 0.000014115 0.000013625 0.000017853 -0.000007381 0.000017863 -0.000008161 -0.000021192 -0.000007680 0.000030148 -0.000005608 -0.000010512 0.000005470 0.000006481 -0.000013920 0.000016374 0.000006486 -0.000042633 -0.000036074 0.000006578 0.000061581 -0.000040610 0.000031907 -0.000002196 -0.000003248 0.000003512 0.000002709 0.000014307 -0.000011449 0.000002779 0.000013041 -0.000008432 0.000017326 0.000016838 -0.000004720 -0.000004729 -0.000009783 0.000006724 -0.000009742 0.000001029 0.000001830 -0.000002428 0.000021066 -0.000003594 -0.000004773 0.000010296 0.000000464 0.000024116 -0.000016567 -0.000012590 0.000008694 -0.000003225 -0.000007106 0.000017695 0.000002026 -0.000009269 0.000019892 0.000009149 -0.000015260 -0.000014678 0.000002985 0.000007675 -0.000024229 0.000008640 0.000009314 -0.000012566 0.000019701 0.000000927 -0.000013742 0.000015685 0.000004061 0.000010989 0.000014803 -0.000016915 0.000000793 -0.000005344 -0.000006812 0.000002476 0.000001748 0.000017764 -0.000026952 -0.000037999 0.000024483 -0.000019842 -0.000031971 0.000029646 -0.000017066 -0.000023764 -0.000031566 192.12659999999994 AuxInfo=1/0/N:13,12,9,8,11,10,15,14,5,4,7,6,3,2,1/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s7s10;s8;s9s12;s1;s3s14;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000291906 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,12,9,8,11,10,15,14,5,4,7,6,3,2,1/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s7s10;s8;s9s12;s1;s3s14;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23452.inp" -scrdir="/scratch/" chk=000291906-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 000291906 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001089 0.000187 0.109567 0.028475 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.670205e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1096.3936238245 194 448 194 59 59 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,12,9,8,11,10,15,14,5,4,7,6,3,2,1/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s7s10;s8;s9s12;s1;s3s14;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.710613 0.000000 2.813228 8.225701 0.000000 2.424973 3.820977 5.048820 0.000000 3.825484 2.421280 6.498136 1.557745 0.000000 1.478669 4.303751 4.208596 1.543844 2.559522 0.000000 4.308529 1.478102 6.765133 2.555205 1.540757 2.971395 0.000000 2.913426 4.967116 5.352142 1.549052 2.548045 2.563878 3.920024 0.000000 4.976872 2.910547 7.503763 2.553601 1.548664 3.927572 2.559724 2.973926 0.000000 2.497146 3.853638 4.624940 2.556830 2.992761 1.544539 2.544731 3.938459 4.421981 0.000000 3.854243 2.489152 6.164245 2.984488 2.551659 2.538856 1.542273 4.412249 3.932614 1.546143 0.000000 4.323971 5.228728 6.546322 2.561007 2.990309 3.937670 4.429612 1.545820 2.550693 5.117811 5.337659 0.000000 5.238025 4.318203 7.711197 2.997624 2.559596 4.438593 3.932923 2.553557 1.545718 5.348233 5.111247 1.546646 0.000000 1.471035 6.706442 2.466964 3.768361 5.026987 2.489532 5.373481 4.133928 6.304271 3.159645 4.565200 5.623121 6.535809 0.000000 2.383802 8.032596 1.465743 4.764823 6.194681 3.764307 6.636354 4.859015 7.302079 4.474563 5.954977 6.215553 7.367483 1.530420 0.000000 2.614999 4.154071 4.800029 1.112893 2.179272 2.150347 2.806829 2.169893 2.785336 2.786703 3.360535 2.796495 3.354421 4.066944 4.842315 0.000000 4.155287 2.602785 6.948735 2.180503 1.112795 2.810012 2.144504 2.781548 2.168684 3.365544 2.778127 3.348838 2.795347 5.151322 6.421507 3.090962 0.000000 2.117422 4.482129 4.800596 2.180592 2.844574 1.116642 3.387064 2.783279 4.263085 2.185390 2.815562 4.224649 4.614302 2.635551 4.035737 3.077921 2.638013 0.000000 4.479027 2.129951 6.645379 2.833116 2.175978 3.377244 1.115829 4.251567 2.784034 2.809976 2.177072 4.605089 4.223430 5.646142 6.756850 2.626386 3.072022 4.067001 0.000000 2.518238 5.906286 4.559605 2.178270 3.504071 2.771584 4.724753 1.104619 3.979165 4.219462 5.017566 2.196321 3.516943 3.649151 4.070806 2.498584 3.786539 3.080159 4.937298 0.000000 3.302775 5.088098 5.853280 2.177895 2.807637 2.798301 4.215313 1.111537 3.376991 4.221419 4.555010 2.180937 2.830787 4.246058 5.102175 3.086126 2.579876 2.554046 4.791371 1.781592 0.000000 5.911332 2.509390 8.492972 3.505941 2.174873 4.726736 2.761898 3.978055 1.104314 5.020112 4.207050 3.516268 2.198878 7.174850 8.266845 3.787338 2.493225 4.945017 3.079922 5.025230 4.202547 0.000000 5.103493 3.304972 7.372741 2.814577 2.178353 4.225547 2.796781 3.379095 1.111415 4.568012 4.218991 2.829623 2.180978 6.516302 7.387653 2.586046 3.085650 4.804547 2.557570 4.206444 4.055650 1.780932 0.000000 2.790117 4.664133 4.489834 3.519610 4.000903 2.196056 3.503054 4.752805 5.479980 1.106051 2.185325 6.057101 6.350027 2.903321 4.259445 3.796376 4.194578 2.515814 3.813539 4.902057 4.903231 6.038555 5.670818 0.000000 2.688323 4.203720 4.345163 2.816982 3.386775 2.164063 2.820986 4.247036 4.591784 1.108381 2.192639 5.270008 5.587584 3.502860 4.550476 2.588018 4.038141 3.088428 2.629185 4.415452 4.775514 5.250492 4.465107 1.781953 0.000000 4.671847 2.775522 6.679898 3.994682 3.513039 3.501775 2.189493 5.473001 4.742886 2.186850 1.109026 6.339953 6.048299 5.259272 6.611638 4.190499 3.786949 3.823723 2.503789 6.040369 5.660860 4.883080 4.896109 2.514637 2.525072 0.000000 4.203267 2.675857 6.650060 3.382190 2.814727 2.817796 2.163135 4.584145 4.242394 2.193678 1.108601 5.578525 5.264299 4.718285 6.206582 4.036335 2.581367 2.637465 3.083031 5.249572 4.453486 4.403440 4.774046 2.525046 3.111887 1.783688 0.000000 4.458378 5.540120 6.368320 2.838779 3.412715 4.252737 4.643858 2.178858 2.836814 5.288978 5.616696 1.110038 2.179498 5.847531 6.282793 2.618139 4.047743 4.784077 4.548866 2.507461 3.093921 3.848121 2.663424 6.270675 5.205984 6.528437 6.052756 0.000000 4.961307 6.211219 7.017034 3.518903 3.991157 4.745038 5.478439 2.187614 3.513444 6.051233 6.326116 1.107397 2.193578 6.135387 6.580236 3.808253 4.163465 4.889485 5.706001 2.537031 2.503305 4.364050 3.844028 6.922550 6.252701 7.360644 6.469218 1.779484 0.000000 5.547555 4.449591 8.154608 3.420999 2.839050 4.653217 4.248237 2.840847 2.179024 5.626919 5.282315 2.180306 1.109955 6.699528 7.623043 4.053885 2.618693 4.559064 4.783018 3.849488 2.666212 2.508858 3.093906 6.538546 6.061195 6.261831 5.199864 3.092118 2.499737 0.000000 6.220451 4.959162 8.565705 3.997530 3.518192 5.486967 4.741435 3.515460 2.188358 6.336741 6.045521 2.193539 1.107318 7.556327 8.303345 4.167875 3.808183 5.714924 4.890788 4.362768 3.845284 2.543993 2.502369 7.370318 6.478336 6.913643 6.247859 2.498232 2.544900 1.779693 0.000000 6.227957 0.990713 8.590989 4.559416 3.291988 4.851044 2.027233 5.824244 3.820783 4.099375 2.642805 6.144655 5.275497 7.136936 8.480729 4.786197 3.506357 5.071837 2.414494 6.705249 5.975129 3.397459 4.055132 4.784881 4.364799 2.510213 2.903643 6.380541 7.153836 5.438859 5.877921 0.000000 2.131559 6.825843 3.437332 4.017440 5.136313 2.750177 5.619728 4.164081 6.443008 3.602969 4.788830 5.699831 6.544887 1.112319 2.193366 4.572343 5.021773 2.422734 6.085300 3.768371 3.981689 7.254144 6.831228 3.306908 4.206538 5.565570 4.684972 6.119474 6.100809 6.524436 7.602082 7.313971 0.000000 2.133225 6.659886 2.720289 4.243721 5.327968 2.800576 5.358565 4.917347 6.708251 2.891035 4.307984 6.392489 7.159285 1.109691 2.177246 4.473257 5.477552 2.997047 5.595545 4.567765 5.046164 7.497078 6.879160 2.298985 3.201313 4.799892 4.501032 6.576171 7.014845 7.339739 8.192361 6.943066 1.811267 0.000000 3.364294 8.869480 2.063497 5.762565 7.133865 4.633797 7.507835 5.855001 8.309931 5.213118 6.676481 7.246450 8.378316 2.179395 1.103087 5.897724 7.275549 4.756232 7.675688 5.081704 5.982633 9.243673 8.437739 4.795689 5.350584 7.262527 6.840938 7.361091 7.565269 8.564798 9.336534 9.270869 2.558483 2.514579 0.000000 2.629762 8.288416 2.131716 4.744063 6.231777 4.013208 6.913219 4.484875 7.188405 5.024239 6.426875 5.745848 7.023937 2.166673 1.110468 4.863311 6.425216 4.215462 7.062387 3.555715 4.704271 8.197409 7.306743 4.985922 5.136786 7.204680 6.634964 5.840372 5.945291 7.256386 7.908766 8.843748 2.508269 3.091348 1.803674 0.000000 2.323256 7.496068 0.993090 4.298104 5.748000 3.652462 6.020870 4.687791 6.668042 4.080360 5.580539 5.791006 6.924943 2.528413 1.987301 3.917518 6.306046 4.414973 5.818542 3.955522 5.324117 7.667766 6.463424 4.161447 3.676231 6.122487 6.167622 5.530230 6.341785 7.451955 7.742938 7.881027 3.568410 2.844403 2.865705 2.444942 0.000000 C12H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,12,9,8,11,10,15,14,5,4,7,6,3,2,1/rA:37OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s7s10;s8;s9s12;s1;s3s14;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8570188 0.3472652 0.2644066 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= 9045 NPrTT= 44932 LenC2= 8380 LenP2D= 27729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.01D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.901707350709 -694.974012294445 -0.072304943736 -695.217458064789 -0.243445770344 -695.224996062262 -0.007537997473 -695.229743056428 -0.004746994166 -695.229869060548 -0.000126004119 -695.229882260121 -0.000013199573 -695.230235422059 -0.000353161938 -695.230235949657 -0.000000527598 -695.230235987262 -0.000000037606 -695.230236140341 -0.000000153079 -695.230236145875 -0.000000005534 -695.230236146054 -0.000000000179 -695.230236146059 -0.000000000006 -695.230236146043 0.000000000016 -695.230236146 15 6.917077095695e+02 -3.815172962572e+03 1.331841393032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616133. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.22D+02 2.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 8.69D+00 3.77D-01. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 1.93D-02 1.14D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 6.04D-06 1.78D-04. 49 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 2.96D-10 1.33D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 1.23D-14 7.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.151 -0.711 138.410 3.530 -1.071 110.168 219.211 -2.811 202.172 -1.152 -0.124 204.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2263S 2018-04-10T16:18:40.000+02:00 -18.76610 -18.75632 -18.74622 -9.95038 -9.94715 -9.94601 -9.94058 -9.90169 -9.90100 -9.89907 -9.89691 -9.88329 -9.88227 -9.88202 -9.87912 -0.93849 -0.92326 -0.91022 -0.76734 -0.72357 -0.69219 -0.66718 -0.66013 -0.62996 -0.56749 -0.55611 -0.54411 -0.52233 -0.50766 -0.49294 -0.45540 -0.45084 -0.43630 -0.42949 -0.40674 -0.40107 -0.39315 -0.38699 -0.37605 -0.36825 -0.36001 -0.34789 -0.34473 -0.33461 -0.32184 -0.31795 -0.31389 -0.30166 -0.29239 -0.28769 -0.27793 -0.27235 -0.26955 -0.26658 -0.25135 -0.24422 -0.21585 -0.21100 -0.20692 0.03111 0.04635 0.06966 0.08459 0.09168 0.09670 0.09892 0.10409 0.10912 0.11619 0.12306 0.13189 0.13750 0.13870 0.14470 0.15113 0.15488 0.16102 0.16373 0.16665 0.17403 0.17673 0.17975 0.18441 0.19454 0.19750 0.20255 0.20553 0.21161 0.21199 0.21962 0.22287 0.22555 0.23428 0.24393 0.25609 0.27573 0.28629 0.28986 0.29811 0.30112 0.30384 0.32163 0.33230 0.33770 0.34619 0.34879 0.35814 0.36437 0.36745 0.37239 0.39458 0.39957 0.40632 0.41198 0.42775 0.44629 0.45625 0.47081 0.47820 0.48253 0.49002 0.49979 0.51138 0.52293 0.53843 0.54288 0.56735 0.57321 0.61221 0.64464 0.66102 0.68809 0.71980 0.73140 0.78468 0.79366 0.81184 0.82047 0.83347 0.84492 0.86918 0.88824 0.90399 0.91629 0.93584 0.95403 0.95891 0.97054 0.97963 0.99590 1.01446 1.03332 1.03443 1.04954 1.06962 1.07630 1.09582 1.10225 1.11514 1.12564 1.13826 1.14944 1.17505 1.18323 1.19699 1.20667 1.21915 1.25211 1.27160 1.28769 1.30726 1.41072 1.43100 1.43948 1.53379 1.54895 1.64584 1.71735 1.84341 22.43163 22.49356 22.55808 22.56805 22.59515 22.61582 22.63206 22.66937 22.68872 22.69308 22.71459 22.72002 41.48757 41.52098 41.58725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.324741 -0.456877 -0.448228 -0.109653 -0.064033 -0.008848 -0.126540 -0.461711 -0.467917 -0.457348 -0.454304 -0.402905 -0.402458 -0.246885 -0.323285 0.224248 0.224656 0.180838 0.188901 0.232064 0.185563 0.244206 0.184526 0.204125 0.215047 0.190498 0.218510 0.191909 0.199525 0.192713 0.199701 0.334042 0.183492 0.205273 0.206520 0.197918 0.351457 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 O O O C C C C C C C C C C C C -0.324741 -0.122835 -0.096771 0.114596 0.160623 0.171990 0.062360 -0.044084 -0.039184 -0.038176 -0.045296 -0.011472 -0.010044 0.141880 0.081154 0.00000 4.14556564e-01 -6.48260031e-01 -5.10965784e-01 1.56150717e+02 -7.11049389e-01 1.38410219e+02 3.53044531e+00 -1.07119264e+00 1.10168064e+02 -18.3457 -4.7200 -0.0004 0.0006 0.0008 15.3662 29.9824 45.1569 75.0861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4012 44.8543 75.0511 88.9182 95.6594 139.8889 189.4565 216.3300 241.9426 251.0849 277.0918 280.4285 300.1563 305.0481 372.8294 382.0540 401.5289 446.5447 463.3515 463.9473 474.0541 499.8483 509.5396 552.3154 599.3304 785.4507 817.5323 821.6081 839.4282 844.5115 865.6606 873.6150 904.2359 906.7145 944.2884 983.9408 990.5523 1002.0408 1010.5058 1014.3677 1042.4546 1058.6340 1059.3061 1070.5601 1083.3793 1091.4355 1112.3016 1119.2384 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