Gaussian 09 GINC-KIMIK2030 CBGUSER 000110981 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.14919999999995 0 1 AuxInfo=1/0/N:11,13,15,8,9,5,7,4,10,6,12,14,3,2,1/E:(4,5)/CRV:1.3,9.3,10.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s12;s1s12;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10735.inp" -scrdir="/scratch/" chk=000110981.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 000110981 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 14 3 4 8 9 6 10 16 5 17 18 7 19 20 7 11 21 22 23 24 25 26 27 28 12 29 30 31 13 14 32 33 34 15 35 36 37 1.2109 1.5695 1.5514 1.5371 1.5408 1.5171 1.5047 1.1273 1.5315 1.1058 1.1064 1.534 1.1079 1.1064 1.5091 1.3342 1.108 1.1094 1.0946 1.0968 1.0942 1.0946 1.0957 1.0943 1.3398 1.0931 1.0781 1.0787 1.4921 1.504 1.1034 1.0982 1.1001 1.5044 1.1002 1.0964 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 6 6 10 2 2 2 5 5 17 4 4 4 7 7 19 3 3 7 5 5 5 6 6 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 12 6 6 30 10 10 13 12 12 12 32 32 33 1 1 12 14 14 14 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 8 9 8 9 9 6 10 16 10 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 11 11 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 31 13 14 14 32 33 34 33 34 34 12 15 15 35 36 37 36 37 37 108.5473 111.0809 109.1715 110.2386 108.3982 109.3522 111.0698 110.8 107.0297 112.5073 106.3219 108.8371 112.5191 109.5464 109.5597 109.7236 109.6098 105.6516 111.5203 109.9665 109.8823 109.5738 109.7899 105.9555 113.8458 124.6322 121.4837 111.3795 109.6523 110.1692 111.0156 109.0592 105.3953 111.4244 111.2624 111.809 107.5049 107.2335 107.3718 111.3216 111.4267 111.9531 107.2928 107.5778 107.0174 124.7714 114.1889 121.039 124.396 123.3958 112.2043 125.6369 121.0025 113.338 110.6019 111.3832 112.2357 107.3539 107.4094 107.6328 121.986 121.7407 116.2676 110.9697 112.1805 111.2522 107.8704 106.8731 107.4549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 10 10 16 16 2 2 6 6 16 16 2 2 2 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 11 11 11 3 3 7 7 3 3 29 29 10 10 10 14 14 14 10 10 13 13 1 1 1 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 10 16 6 10 16 6 10 16 5 17 18 5 17 18 5 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 11 7 11 7 11 12 29 12 29 12 29 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 30 31 30 31 13 14 13 14 32 33 34 32 33 34 1 15 1 15 35 36 37 35 36 37 54.8562 -179.3284 -60.801 -66.5021 59.3133 177.8407 172.8326 -61.3519 57.1755 -55.9013 -178.2369 66.2982 65.9729 -56.3626 -171.8275 -174.3679 63.2965 -52.1683 171.1232 51.1626 -68.8895 50.7613 -69.1993 170.7486 -68.3183 171.7211 51.669 -179.4412 60.8255 -58.9861 -61.3712 178.8956 59.0839 58.8419 -60.8913 179.2971 -55.5148 126.7156 179.6258 1.8563 60.5795 -117.1901 113.139 -67.1584 -121.8538 57.8488 -4.2872 175.4154 55.5677 -66.1959 177.5472 177.8032 56.0397 -60.2172 -66.6035 171.6329 55.376 -52.6105 -175.8916 68.5464 69.3801 -53.9011 -169.4631 -174.6433 62.0756 -53.4864 53.6961 176.196 -68.1068 -128.4559 -5.956 109.7412 -0.4022 178.8304 -178.0099 1.2226 0.163 178.3152 -179.5204 -1.3682 129.7075 -110.9914 9.7737 -48.5676 70.7334 -168.5014 -130.6175 50.2297 47.747 -131.4057 -13.8244 -134.5644 105.0296 165.3306 44.5906 -75.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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= 8527 LenP2D= 28482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.17D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00232 0.00288 0.00494 0.00535 0.00552 0.00710 0.00802 0.00868 0.01237 0.01618 0.01908 0.02347 0.02667 0.02692 0.02958 0.02971 0.03530 0.03980 0.04149 0.04698 0.04740 0.04920 0.05110 0.05330 0.05363 0.05487 0.05521 0.05566 0.05950 0.06085 0.06980 0.07059 0.07148 0.07274 0.07475 0.07529 0.07942 0.08488 0.09097 0.09315 0.11020 0.12431 0.13312 0.14211 0.15562 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16013 0.16041 0.16069 0.16136 0.16191 0.16320 0.16808 0.17480 0.20563 0.22570 0.23059 0.24912 0.25099 0.25416 0.26168 0.26877 0.27776 0.28383 0.28423 0.28516 0.28832 0.30380 0.30740 0.31003 0.31583 0.32223 0.32473 0.32665 0.32808 0.32849 0.32977 0.32996 0.33052 0.33350 0.33631 0.33675 0.33902 0.33922 0.34053 0.34089 0.34197 0.34280 0.34301 0.34326 0.34347 0.34654 0.35475 0.36189 0.36876 0.58531 0.60785 0.89686 RFO step: Lambda=-4.15793381D-07. 1 2 3 0.00146505 0.00000260 0.00000000 0.00000240 0.00000040 0.00000040 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 A68 A69 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 2.39835 3.01883 2.94719 2.93332 2.92807 2.90822 2.85293 2.09925 2.91457 2.09467 2.09919 2.92769 2.09160 2.09198 2.87807 2.56852 2.08902 2.10100 2.09049 2.08753 2.08859 2.09099 2.08749 2.09205 2.59112 2.07664 2.06971 2.07273 2.86583 2.84366 2.08556 2.09055 2.08145 2.89377 2.08023 2.08904 2.08926 1.88777 1.94028 1.90991 1.92493 1.89168 1.90852 1.93703 1.94499 1.83108 1.96977 1.86097 1.91270 1.98640 1.89505 1.89375 1.92395 1.89949 1.86086 1.92548 1.92445 1.91818 1.91490 1.91582 1.86409 1.99857 2.16301 2.12097 1.95415 1.93406 1.88614 1.92211 1.89782 1.86672 1.92198 1.95543 1.94246 1.88631 1.87298 1.88174 1.92531 1.94709 1.94098 1.88504 1.88092 1.88212 2.23541 1.99340 2.05429 2.13891 2.11153 2.03251 2.18588 2.09394 2.00336 1.92179 1.92929 1.96337 1.84863 1.90351 1.89342 2.08980 2.08884 2.10454 1.89039 1.94771 1.94393 1.90075 1.90087 1.87941 0.92764 3.13896 -1.07580 -1.18814 1.02317 3.09160 2.98512 -1.08675 0.98168 -0.98756 -3.13732 1.12983 1.13770 -1.01206 -3.02810 -3.05668 1.07675 -0.93929 2.95757 0.85759 -1.25077 0.86371 -1.23628 2.93855 -1.21488 2.96832 0.85997 -3.11098 1.07707 -1.02499 -1.05595 3.13210 1.03004 1.04311 -1.05203 3.12910 -0.93554 2.24388 -3.13313 0.04629 1.04916 -2.05461 1.95866 -1.16855 -2.13122 1.02475 -0.06021 3.09576 0.98977 -1.12810 3.10470 3.12369 1.00581 -1.04457 -1.12441 3.04090 0.99051 -0.91692 -3.07042 1.17276 1.20662 -0.94688 -2.98688 -3.03325 1.09644 -0.94357 0.92604 3.08625 -1.15679 -2.25238 -0.09216 1.94799 0.00555 3.12290 -3.09566 0.02168 0.01775 -3.11963 -3.13865 0.00716 2.33912 -1.90751 0.21201 -0.80649 1.23006 -2.93361 3.12874 -0.01494 -0.00906 3.13044 -0.00227 -2.09440 2.08772 3.14141 1.04928 -1.05179 0.00031 0.00009 -0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00009 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00007 0.00002 -0.00007 -0.00004 0.00012 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00006 0.00010 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00029 0.00012 0.00003 0.00007 -0.00001 0.00000 -0.00017 0.00004 0.00004 -0.00001 0.00001 0.00011 -0.00005 -0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00001 -0.00005 -0.00001 0.00003 0.00026 0.00004 0.00003 -0.00007 0.00003 -0.00006 0.00004 -0.00009 -0.00001 0.00018 -0.00002 -0.00005 -0.00001 -0.00010 -0.00004 0.00031 -0.00023 -0.00002 0.00004 -0.00010 0.00013 -0.00011 -0.00010 0.00007 -0.00011 0.00013 -0.00013 0.00006 -0.00008 0.00003 -0.00007 0.00019 0.00014 -0.00021 0.00006 0.00003 0.00016 -0.00024 -0.00012 -0.00011 0.00030 -0.00018 0.00002 -0.00003 0.00015 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-0.00026 -0.00049 0.00119 0.00201 0.00103 0.00185 0.00219 0.00220 0.00261 0.00138 0.00139 0.00180 0.00016 0.00015 -0.00014 -0.00002 0.00005 -0.00009 0.00002 0.00004 0.00002 0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00007 0.00011 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 -0.00008 -0.00003 -0.00005 -0.00011 -0.00005 -0.00020 -0.00014 -0.00001 0.00009 -0.00018 0.00001 0.00002 -0.00004 0.00014 -0.00003 0.00004 -0.00010 -0.00006 0.00001 0.00000 0.00002 0.00011 0.00009 -0.00009 -0.00014 -0.00004 0.00005 0.00008 0.00004 -0.00001 -0.00012 -0.00008 0.00002 0.00006 0.00002 0.00001 -0.00003 0.00005 -0.00005 -0.00001 0.00010 -0.00010 -0.00004 0.00006 0.00014 -0.00017 0.00008 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00011 -0.00003 0.00000 -0.00004 -0.00003 -0.00001 -0.00009 0.00007 0.00002 -0.00018 -0.00009 0.00026 0.00014 -0.00005 -0.00009 0.00008 -0.00005 0.00003 -0.00006 -0.00002 0.00001 0.00016 -0.00032 0.00015 0.00003 0.00034 0.00017 -0.00050 -0.00001 -0.00006 -0.00019 -0.00006 -0.00015 -0.00014 -0.00001 -0.00010 -0.00016 -0.00003 -0.00012 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00008 -0.00013 -0.00006 -0.00026 -0.00024 -0.00019 -0.00035 -0.00033 -0.00029 -0.00022 -0.00021 -0.00016 -0.00020 -0.00020 -0.00016 -0.00004 -0.00004 -0.00001 -0.00019 -0.00019 -0.00016 0.00031 0.00049 0.00021 0.00040 0.00039 0.00058 -0.00041 -0.00018 -0.00033 -0.00010 -0.00048 -0.00025 0.00004 0.00006 0.00004 0.00010 0.00012 0.00010 -0.00003 -0.00001 -0.00003 -0.00006 -0.00013 0.00015 -0.00007 -0.00015 0.00014 -0.00009 -0.00016 0.00012 -0.00008 -0.00009 -0.00018 -0.00026 -0.00028 -0.00036 -0.00003 -0.00019 0.00017 0.00001 0.00002 0.00050 -0.00022 0.00026 -0.00125 -0.00130 -0.00130 -0.00170 -0.00176 -0.00176 0.00022 0.00066 0.00065 0.00109 0.00118 0.00157 0.00130 0.00074 0.00114 0.00086 0.00044 0.00027 -0.00010 0.00005 0.00004 -0.00009 -0.00016 0.00008 0.00006 0.00001 -0.00001 0.00017 -0.00006 -0.00003 -0.00010 0.00016 -0.00003 -0.00001 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 0.00000 -0.00013 -0.00002 -0.00011 -0.00012 -0.00002 0.00006 -0.00010 0.00002 0.00002 -0.00015 -0.00005 0.00005 -0.00014 0.00013 0.00015 0.00002 -0.00015 -0.00007 -0.00009 -0.00004 0.00033 -0.00012 0.00007 -0.00005 -0.00023 0.00009 -0.00006 -0.00002 0.00010 -0.00012 0.00001 -0.00021 0.00008 -0.00002 0.00005 -0.00006 0.00016 0.00019 -0.00026 0.00005 0.00013 0.00006 -0.00029 -0.00006 0.00003 0.00013 -0.00010 -0.00004 -0.00005 0.00013 -0.00001 0.00009 -0.00001 -0.00006 -0.00009 0.00010 -0.00002 0.00008 -0.00039 0.00038 0.00000 -0.00058 -0.00042 0.00100 0.00025 -0.00012 -0.00014 -0.00020 -0.00013 -0.00015 0.00016 0.00037 -0.00002 -0.00018 -0.00024 0.00042 -0.00003 -0.00089 0.00066 0.00012 0.00013 0.00002 -0.00037 -0.00006 -0.00023 -0.00037 -0.00005 -0.00023 -0.00037 -0.00006 -0.00023 0.00000 -0.00015 -0.00012 0.00018 0.00003 0.00006 -0.00006 -0.00021 -0.00018 -0.00056 -0.00063 -0.00068 -0.00072 -0.00079 -0.00084 -0.00049 -0.00056 -0.00061 0.00074 0.00066 0.00066 0.00087 0.00079 0.00078 0.00060 0.00051 0.00051 0.00043 0.00072 -0.00004 0.00026 0.00024 0.00053 -0.00087 -0.00067 -0.00061 -0.00040 -0.00078 -0.00057 0.00007 0.00009 -0.00015 0.00013 0.00016 -0.00009 0.00013 0.00016 -0.00008 0.00000 -0.00006 -0.00008 -0.00001 -0.00006 -0.00008 0.00019 0.00013 0.00011 -0.00009 0.00003 0.00017 -0.00038 -0.00026 -0.00012 -0.00005 -0.00009 0.00026 0.00022 -0.00028 0.00002 -0.00048 -0.00018 -0.00173 -0.00173 -0.00196 -0.00201 -0.00202 -0.00224 0.00142 0.00266 0.00169 0.00293 0.00337 0.00377 0.00391 0.00212 0.00253 0.00266 2.39879 3.01910 2.94709 2.93337 2.92812 2.90813 2.85278 2.09933 2.91463 2.09468 2.09918 2.92786 2.09154 2.09195 2.87798 2.56868 2.08899 2.10099 2.09047 2.08748 2.08855 2.09096 2.08745 2.09204 2.59100 2.07662 2.06961 2.07261 2.86581 2.84372 2.08545 2.09057 2.08146 2.89362 2.08018 2.08909 2.08912 1.88790 1.94043 1.90994 1.92479 1.89161 1.90843 1.93699 1.94532 1.83096 1.96984 1.86093 1.91247 1.98649 1.89499 1.89373 1.92405 1.89937 1.86087 1.92527 1.92453 1.91817 1.91494 1.91577 1.86425 1.99876 2.16276 2.12103 1.95428 1.93412 1.88586 1.92205 1.89785 1.86685 1.92188 1.95539 1.94241 1.88644 1.87297 1.88182 1.92530 1.94703 1.94089 1.88514 1.88090 1.88220 2.23502 1.99378 2.05430 2.13833 2.11112 2.03350 2.18613 2.09382 2.00322 1.92159 1.92917 1.96322 1.84878 1.90388 1.89339 2.08962 2.08860 2.10497 1.89036 1.94682 1.94459 1.90087 1.90100 1.87942 0.92727 3.13890 -1.07603 -1.18851 1.02312 3.09137 2.98475 -1.08681 0.98145 -0.98756 -3.13747 1.12971 1.13788 -1.01203 -3.02803 -3.05674 1.07654 -0.93947 2.95701 0.85696 -1.25144 0.86298 -1.23707 2.93771 -1.21537 2.96776 0.85936 -3.11023 1.07773 -1.02433 -1.05508 3.13289 1.03082 1.04371 -1.05151 3.12961 -0.93511 2.24460 -3.13316 0.04655 1.04940 -2.05407 1.95779 -1.16922 -2.13183 1.02434 -0.06098 3.09519 0.98984 -1.12801 3.10455 3.12382 1.00597 -1.04466 -1.12428 3.04105 0.99043 -0.91692 -3.07048 1.17268 1.20662 -0.94694 -2.98697 -3.03306 1.09657 -0.94346 0.92594 3.08629 -1.15661 -2.25276 -0.09242 1.94786 0.00550 3.12281 -3.09540 0.02190 0.01747 -3.11960 -3.13914 0.00697 2.33740 -1.90924 0.21006 -0.80851 1.22804 -2.93585 3.13016 -0.01228 -0.00737 3.13338 0.00110 -2.09063 2.09163 -3.13965 1.05180 -1.04912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000314 0.000032 0.008422 0.001465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.923015e-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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 14 3 4 8 9 6 10 16 5 17 18 7 19 20 7 11 21 22 23 24 25 26 27 28 12 29 30 31 13 14 32 33 34 15 35 36 37 1.2692 1.5975 1.5596 1.5522 1.5495 1.539 1.5097 1.1109 1.5423 1.1085 1.1108 1.5493 1.1068 1.107 1.523 1.3592 1.1055 1.1118 1.1062 1.1047 1.1052 1.1065 1.1047 1.1071 1.3712 1.0989 1.0952 1.0968 1.5165 1.5048 1.1036 1.1063 1.1015 1.5313 1.1008 1.1055 1.1056 -DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 2 2 2 6 6 10 2 2 2 5 5 17 4 4 4 7 7 19 3 3 7 5 5 5 6 6 21 2 2 2 23 23 24 2 2 2 26 26 27 3 3 12 6 6 30 10 10 13 12 12 12 32 32 33 1 1 12 14 14 14 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 8 9 8 9 9 6 10 16 10 16 16 5 17 18 17 18 18 7 19 20 19 20 20 7 11 11 6 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 31 13 14 14 32 33 34 33 34 34 12 15 15 35 36 37 36 37 37 108.161 111.1697 109.4299 110.2906 108.3853 109.3502 110.9838 111.4397 104.9133 112.8594 106.6258 109.5898 113.8126 108.5786 108.5037 110.234 108.833 106.6195 110.3217 110.2626 109.9037 109.7156 109.7685 106.8043 114.5096 123.9314 121.5227 111.9648 110.8134 108.0681 110.1289 108.7372 106.9554 110.1213 112.0381 111.2947 108.0777 107.3138 107.8155 110.312 111.5598 111.2097 108.0051 107.7688 107.8374 128.0794 114.2134 117.7024 122.5504 120.982 116.454 125.2416 119.974 114.784 110.1103 110.5405 112.4926 105.9186 109.063 108.4847 119.7368 119.6816 120.5815 108.3111 111.5958 111.3789 108.9049 108.9117 107.6821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 8 8 8 9 9 9 3 3 3 8 8 8 9 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 10 10 16 16 2 2 6 6 16 16 2 2 2 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 11 11 11 3 3 7 7 3 3 29 29 10 10 10 14 14 14 10 10 13 13 1 1 1 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 6 10 16 6 10 16 6 10 16 5 17 18 5 17 18 5 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 7 11 7 11 7 11 12 29 12 29 12 29 7 19 20 7 19 20 7 19 20 6 21 22 6 21 22 6 21 22 5 21 22 5 21 22 30 31 30 31 13 14 13 14 32 33 34 32 33 34 1 15 1 15 35 36 37 35 36 53.15 179.8489 -61.6386 -68.0756 58.6232 177.1357 171.0349 -62.2662 56.2463 -56.5832 -179.7553 64.7342 65.1855 -57.9866 -173.4971 -175.1349 61.693 -53.8175 169.4563 49.1361 -71.6636 49.4867 -70.8336 168.3667 -69.6073 170.0724 49.2727 -178.2459 61.7115 -58.7277 -60.5013 179.4561 59.0169 59.766 -60.2767 179.2841 -53.6028 128.5647 -179.515 2.6524 60.1123 -117.7202 112.2231 -66.9532 -122.1101 58.7136 -3.4496 177.3741 56.7097 -64.6355 177.8859 178.9741 57.6288 -59.8497 -64.4242 174.2306 56.7521 -52.5355 -175.922 67.1943 69.1344 -54.2522 -171.1359 -173.7922 62.8213 -54.0624 53.0579 176.8293 -66.2789 -129.0517 -5.2803 111.6114 0.318 178.9287 -177.3684 1.2424 1.0169 -178.7414 -179.8316 0.4101 134.0219 -109.2921 12.1474 -46.2087 70.4773 -168.0832 179.2636 -0.8562 -0.519 179.3613 -0.1299 -120.0004 119.6174 -180.0102 60.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 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6.434382 7.081845 2.511077 1.779600 0.000000 8.295387 2.893844 3.461245 2.187748 1.106829 2.871234 2.186841 2.830126 4.310926 4.666434 3.720588 5.965939 6.616885 7.127704 7.164314 4.048756 2.516936 3.094114 0.000000 8.989936 3.547451 4.009755 2.183300 1.107028 3.496124 2.187671 4.123183 4.701260 5.466771 4.567768 6.589074 6.858180 7.942975 8.276127 4.127015 2.525760 2.485394 1.777373 0.000000 8.092967 4.031650 3.521593 3.504296 2.199860 2.168041 1.105462 4.473850 5.470288 4.705238 2.618813 5.809878 6.240363 7.033251 7.270140 3.800018 4.357744 3.822069 2.501347 2.556515 0.000000 7.441805 3.459187 2.868174 2.815586 2.169050 2.154884 1.111799 4.484730 4.583820 4.247908 3.172031 5.115461 5.157723 6.527951 7.117413 2.628549 3.817692 2.621885 3.085552 2.460920 1.781851 0.000000 7.239084 2.194234 3.555172 2.713575 3.365957 4.067235 4.340411 1.106241 2.853391 4.106238 4.887074 5.260121 6.141551 6.101488 5.949607 4.338736 2.456188 3.717481 2.944950 4.175242 5.047116 5.079274 0.000000 6.677387 2.217334 2.782412 2.914228 2.910357 2.770060 3.335316 1.104674 3.505140 3.270913 3.275604 4.611262 5.677053 5.438975 5.165670 3.804285 3.258913 3.926982 2.350180 3.933452 3.851323 4.278097 1.789549 0.000000 5.645714 2.208415 2.952628 3.517590 4.182393 3.717182 4.589637 1.105235 2.705445 2.832500 4.250376 3.892568 5.034803 4.480521 4.190557 3.892103 3.718707 4.348077 3.891755 5.204110 5.325468 5.308730 1.781306 1.785760 0.000000 6.505258 2.194431 3.542279 2.763631 4.235941 4.758842 5.041337 2.771901 1.106506 4.065080 5.881744 4.680605 4.995638 5.675111 6.098670 3.715103 2.529074 3.018710 4.507834 4.878077 6.064982 5.261714 2.647504 3.828699 2.997460 0.000000 4.729805 2.208859 2.835899 3.503701 4.783670 4.299063 5.085193 2.794261 1.104650 2.724278 5.186400 3.066102 3.552717 3.921134 4.436378 3.085631 3.771237 3.716214 5.057793 5.655805 6.106535 5.311616 3.258839 3.768404 2.512237 1.788921 0.000000 5.642969 2.206270 2.806755 2.765090 4.191369 4.182845 4.528907 3.507956 1.107064 3.410958 5.356825 3.725292 3.588990 4.961391 5.787289 2.475182 3.111326 2.458226 4.812590 4.824044 5.631440 4.426690 3.851544 4.379711 3.752468 1.788186 1.787468 0.000000 3.916490 2.919297 2.201746 4.321498 4.687089 2.843231 4.272147 2.805460 3.555425 1.098912 2.873729 2.118641 3.534471 2.654509 2.511603 3.104463 5.034809 4.838081 4.666797 5.782991 4.919895 4.837265 3.876830 2.847318 2.366190 4.415969 3.133508 4.168653 0.000000 5.131372 4.082274 2.829734 4.920868 4.577340 2.156134 3.530748 4.144596 5.203580 2.558178 1.095245 3.407079 4.432296 4.041093 3.967427 3.539178 5.857827 5.356398 4.582008 5.549838 3.713723 4.112247 5.203572 3.601690 4.199303 6.115205 5.128460 5.582002 2.351055 0.000000 6.906098 4.596468 3.558104 4.865885 3.967792 2.141345 2.743659 4.692855 5.991715 3.992946 1.096841 4.988082 5.757453 5.839112 5.811184 4.132651 5.797386 5.309083 3.931686 4.711756 2.377870 3.419163 5.575189 3.897984 5.126336 6.787527 6.227113 6.308144 3.903843 1.863582 0.000000 2.571064 5.247705 4.057905 6.247422 6.894152 4.966313 6.060867 6.213164 5.042744 3.340972 5.202159 2.160737 1.103629 2.713963 4.193812 3.607050 7.131841 5.944392 7.489265 7.707600 6.833091 5.794827 7.163107 6.557534 5.972374 6.098144 4.620243 4.669023 4.205915 4.762883 6.119609 0.000000 2.896005 4.504202 3.806948 5.555491 6.549875 5.121743 6.100815 5.529326 3.830795 3.218945 5.702818 2.168178 1.106270 2.902151 4.340153 3.336758 6.248518 5.229179 7.148271 7.348681 7.053489 5.872199 6.313407 6.146144 5.248951 4.770204 3.332467 3.387933 4.126381 5.390664 6.734664 1.763959 0.000000 3.864457 3.874502 2.791953 4.630380 5.343738 3.816301 4.644898 5.114650 3.743027 2.740343 4.466486 2.188864 1.101455 3.495883 4.808037 2.024405 5.529497 4.204240 6.065941 6.072249 5.541440 4.272404 5.979439 5.515028 5.148298 4.802078 3.674637 3.210045 3.824400 4.389860 5.399612 1.795897 1.791563 0.000000 2.506283 6.252960 5.548156 7.767753 8.287255 6.260930 7.763203 6.035354 6.241388 4.045938 5.895636 3.530207 4.692502 2.148468 1.100809 6.092480 8.383951 8.141824 8.247395 9.376612 8.333245 8.186060 6.924374 6.198603 5.146980 7.009231 5.315031 6.715075 3.607815 4.916220 6.765771 4.739577 4.950186 5.629505 0.000000 3.161227 4.734554 4.345184 6.275195 6.863741 5.164583 6.587077 4.337049 4.768832 2.965364 5.033822 2.952701 4.354779 2.193879 1.105472 5.061897 6.781949 6.774960 6.746025 7.959382 7.228492 7.118772 5.167058 4.590320 3.386789 5.439121 3.878950 5.431551 2.323299 4.240102 5.981158 4.808178 4.579825 5.110432 1.795106 0.000000 3.156837 5.247790 4.363819 6.656448 6.915203 4.753758 6.269755 4.988327 5.654702 2.975163 4.205285 2.950372 4.345514 2.191248 1.105588 5.056951 7.372376 7.111333 6.825916 8.004199 6.718988 6.785850 5.987088 4.901936 4.292370 6.501496 4.956117 6.179833 2.342856 3.192047 5.014572 4.509664 4.935210 5.028498 1.795276 1.785172 0.000000 0.9938585 0.3475785 0.3225583 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= 191 191 192 192 192 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 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= 8502 LenP2D= 28318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.20D-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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.598809415038 -620.750981415078 -0.152172000039 -620.932069276528 -0.181087861451 -620.149061096583 0.783008179945 -620.920260505603 -0.771199409020 -621.011414319056 -0.091153813453 -621.012631793487 -0.001217474431 -621.012778409424 -0.000146615937 -621.012797469274 -0.000019059850 -621.012934228846 -0.000136759573 -621.012934229503 -0.000000000657 -621.012934653580 -0.000000424077 -621.012934813633 -0.000000160054 -621.012934834966 -0.000000021333 -621.012934836464 -0.000000001498 -621.012934836554 -0.000000000090 -621.012934836577 -0.000000000023 -621.012934836560 0.000000000017 -621.012934837 18 6.184501448467e+02 -3.532043793501e+03 1.248050455486e+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= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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. 1.16115511e+00 -8.99209661e-01 -2.29824155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056246466 0.044351133 0.032567017 0.002269438 -0.009239131 0.005589676 -0.005561540 0.002312729 0.007019457 0.001427205 -0.002339163 -0.000781134 0.010430388 -0.002249506 0.000069260 0.009805439 -0.009768497 0.010465599 0.006430040 0.008356696 0.002117254 0.001428907 0.003858041 -0.001949170 -0.001951831 -0.000127095 -0.002349365 0.018791233 -0.000172341 -0.005240994 -0.008430359 0.016753357 -0.011154044 -0.017922271 -0.001270347 0.004741576 0.002775658 0.005787163 0.014879108 0.049886115 -0.036181146 -0.027678764 -0.008868558 -0.007887211 -0.013141914 0.003704187 -0.001069552 -0.010471782 -0.000187009 -0.001779444 -0.001743816 -0.001634810 0.001275542 0.002685788 -0.000680836 0.000388868 0.000391019 0.000766155 -0.000109942 0.000656368 -0.002010428 0.000037573 -0.000818490 -0.000090387 -0.003355359 0.001490614 0.004289851 -0.006239522 -0.000835679 0.001614947 0.004423651 -0.002616217 -0.006418972 -0.001118668 -0.002679704 0.004874411 -0.005662412 -0.002545504 -0.005533308 0.000396619 -0.003142282 0.000390537 0.000467217 0.008419836 -0.003336648 0.000659331 -0.003585326 -0.013065401 -0.003440567 -0.002992198 0.011912168 0.008149301 0.001330095 -0.002220486 0.000074696 -0.000574708 -0.002786387 -0.005237855 0.001153499 -0.000522689 -0.000840251 0.002181851 -0.002470153 0.002654599 0.000901642 0.004136996 -0.004025623 0.001236479 0.005004866 0.002167116 -0.003595047 0.056246466 0.011369174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.030470439504 -621.030566133635 -0.000095694131 -621.030562353139 0.000003780495 -621.030566640170 -0.000004287031 -621.030421457841 0.000145182329 -621.030422030971 -0.000000573131 -621.030421931712 0.000000099259 -621.030422066537 -0.000000134825 -621.030422071686 -0.000000005150 -621.030422072019 -0.000000000332 -621.030422072246 -0.000000000227 -621.030422072216 0.000000000030 -621.030422072 12 6.176541645796e+02 -3.504845239769e+03 1.234900814263e+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= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13255 0.85914 0.97673 0.86735 1.13457 0.94648 1.27987 0.27506 0.36185 0.39358 1.17444 0.81399 0.72545 0.50014 0.85122 0.83608 0.85414 -0.02002 -0.03195 -0.06430 1.17429 0.81385 0.71791 0.68874 0.86512 0.86222 0.91010 0.06533 0.05267 0.16669 1.17432 0.81414 0.72263 0.64764 0.86348 0.88688 0.90099 0.09910 0.15400 0.19742 1.17429 0.81424 0.72244 0.63265 0.89199 0.84889 0.91642 0.16311 0.04329 0.21371 1.17450 0.81395 0.75784 0.37404 0.87414 0.88167 0.78202 -0.16553 -0.12417 0.09471 1.17427 0.81416 0.72214 0.68269 0.86663 0.89836 0.90852 0.12263 0.17559 0.22229 1.17424 0.81425 0.72138 0.72494 0.91902 0.92427 0.86622 0.24070 0.25443 0.14417 1.17426 0.81423 0.72371 0.72127 0.91447 0.88131 0.90960 0.21715 0.17137 0.22302 1.17445 0.81379 0.75423 0.55241 0.92035 0.71718 0.93626 -0.00430 0.27779 0.10394 1.17439 0.81415 0.74351 0.66633 0.92059 0.89875 0.80888 0.28125 0.18887 0.27753 1.17445 0.81388 0.75250 0.46877 0.90669 0.76426 0.89499 -0.04501 0.21148 -0.14001 1.17418 0.81431 0.72298 0.72357 0.93928 0.92994 0.86541 0.22256 0.23276 0.16480 1.17468 0.81384 0.79376 0.36243 0.87624 0.66381 0.90308 0.07284 0.17928 0.03995 1.17420 0.81424 0.72653 0.71461 0.94639 0.91884 0.86882 0.27003 0.20129 0.16097 0.51275 0.27176 0.51403 0.27336 0.51375 0.29114 0.51510 0.26474 0.51459 0.27808 0.51415 0.26474 0.51054 0.28592 0.51082 0.27191 0.51132 0.25227 0.51256 0.26849 0.51041 0.27699 0.51084 0.25927 0.51119 0.28116 0.51821 0.22697 0.51450 0.25595 0.51321 0.26630 0.50530 0.24055 0.50607 0.25276 0.51327 0.27711 0.50584 0.23477 0.50594 0.25979 0.50573 0.25856 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.227179 0.360811 -0.316932 -0.460589 -0.421015 0.536836 -0.587274 -0.783625 -0.750381 -0.246096 -0.774247 0.198003 -0.789789 0.120100 -0.795917 0.215493 0.212603 0.195111 0.220161 0.207333 0.221109 0.203540 0.217271 0.236412 0.218944 0.212597 0.229895 0.207647 0.254822 0.229551 0.220496 0.254152 0.241170 0.209623 0.259385 0.234270 0.235708 0.00000 1.64048228e+00 -1.28267452e-01 -3.79573503e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1697 -0.3260 -0.9648 4.2922 -109.8199 -92.9168 -90.0715 -1.0593 6.6725 -0.6928 -12.2172 4.6860 7.5312 -1.0593 6.6725 -0.6928 101.0259 10.0494 12.9870 -2.8950 10.1663 -19.7138 -14.9292 2.1087 -3.1117 1.9450 -3927.6769 -999.2820 -719.5439 -4.5671 81.6215 17.1055 9.7628 -18.5911 24.6947 -709.4597 -658.9747 -289.3853 11.3965 -17.5671 0.9139 0 -621.0304221 9.934E-9 6.298E-5 -9.0831787,3.4839121,5.5992667,-0.787548,4.9608058,-0.5150657 C01 [X(C14H22O1)] 1.6404823 -0.1282675 -0.3795735 @ -0.000275286 -0.000046353 0.000145411 0.000059261 -0.000003028 0.000029430 -0.000092297 0.000066899 -0.000039740 -0.000036997 -0.000017253 -0.000026954 0.000070157 -0.000015440 -0.000017067 0.000073044 -0.000083850 0.000055589 -0.000067784 0.000045287 -0.000009617 0.000020038 -0.000014910 -0.000035474 -0.000004790 -0.000033778 -0.000006546 -0.000045476 0.000050873 -0.000015173 -0.000099456 0.000190659 -0.000107775 0.000097669 0.000014369 0.000049881 -0.000056327 0.000009572 0.000029535 0.000355516 0.000054909 -0.000221733 -0.000056597 0.000007040 0.000035072 -0.000019200 0.000007074 0.000026360 -0.000001020 -0.000006261 0.000006990 0.000004606 0.000010717 -0.000005321 -0.000006921 0.000006008 0.000017749 -0.000011492 0.000010016 0.000004738 -0.000008861 0.000003787 -0.000005827 0.000008867 -0.000011146 -0.000005182 -0.000006166 0.000004081 0.000014101 -0.000010838 -0.000009999 0.000014421 0.000023086 -0.000013154 0.000012427 0.000001541 0.000013865 0.000015486 0.000015025 0.000004672 -0.000000397 0.000009029 0.000009150 -0.000001907 -0.000020575 0.000001433 0.000015213 0.000012805 -0.000086865 0.000038948 0.000033808 -0.000068160 0.000036155 0.000018090 -0.000006249 -0.000033359 -0.000006466 -0.000008525 -0.000000823 0.000024515 -0.000024560 -0.000020303 0.000003446 -0.000006632 -0.000000045 0.000004755 -0.000016328 0.000011933 -0.000008711 -0.000037919 -0.000006195 184.14919999999995 AuxInfo=1/0/N:11,13,15,8,9,5,7,4,10,6,12,14,3,2,1/E:(4,5)/CRV:1.3,9.3,10.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s12;s1s12;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000110981 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:11,13,15,8,9,5,7,4,10,6,12,14,3,2,1/E:(4,5)/CRV:1.3,9.3,10.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s12;s1s12;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20132.inp" -scrdir="/scratch/" chk=000110981-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 000110981 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000396 0.000102 0.095923 0.028375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.776925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1031.2598483956 194 448 194 57 57 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 0 184.14919999999995 AuxInfo=1/0/N:11,13,15,8,9,5,7,4,10,6,12,14,3,2,1/E:(4,5)/CRV:1.3,9.3,10.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s12;s1s12;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.899893 0.000000 4.987187 1.597497 0.000000 7.286000 1.559588 2.556837 0.000000 8.001207 2.598732 3.019853 1.542322 0.000000 5.974079 2.584800 1.538963 2.940813 2.546550 0.000000 7.359152 3.035675 2.575392 2.537455 1.549269 1.523011 0.000000 6.308701 1.552244 2.598550 2.553585 3.128569 3.153779 3.730019 0.000000 5.585658 1.549470 2.568983 2.521418 3.927064 3.930009 4.412014 2.530646 0.000000 3.632043 2.567939 1.509707 3.909099 4.426889 2.540228 3.913253 3.048823 3.049545 0.000000 5.931098 3.718755 2.559507 4.240081 3.663089 1.359202 2.516272 3.908079 5.026872 2.896730 0.000000 2.402034 3.637228 2.590894 4.948194 5.609696 3.677578 5.003194 4.267425 3.632228 1.371163 3.926139 0.000000 2.783670 4.219183 3.177825 5.254576 6.027046 4.304331 5.367042 5.237047 3.940186 2.565091 4.758943 1.516529 0.000000 1.269150 4.845132 3.941616 6.275870 6.914982 4.886553 6.317320 5.133133 4.736965 2.491228 4.834595 1.504801 2.545108 0.000000 2.424953 5.189878 4.464297 6.690013 7.187381 5.182864 6.676932 5.013101 5.288106 2.971848 4.890884 2.637056 3.973386 1.531315 0.000000 5.064476 2.167824 1.110874 2.729746 3.331216 2.140268 2.788649 3.510584 2.701628 2.153570 3.219078 2.728781 2.733166 4.222075 5.060946 0.000000 8.010149 2.182324 3.522642 1.108450 2.188597 3.964522 3.504849 2.758507 2.750959 4.732719 5.206124 5.757523 6.090996 7.004224 7.333554 3.735922 0.000000 7.313840 2.183102 2.803062 1.110843 2.172294 3.315150 2.801040 3.504511 2.684569 4.194394 4.673877 5.006738 4.982878 6.434382 7.081844 2.511076 1.779600 0.000000 8.295387 2.893844 3.461245 2.187747 1.106829 2.871234 2.186840 2.830126 4.310925 4.666433 3.720588 5.965939 6.616884 7.127704 7.164314 4.048755 2.516936 3.094114 0.000000 8.989936 3.547451 4.009754 2.183300 1.107028 3.496124 2.187671 4.123183 4.701260 5.466770 4.567768 6.589074 6.858179 7.942975 8.276127 4.127014 2.525759 2.485393 1.777373 0.000000 8.092968 4.031650 3.521593 3.504296 2.199860 2.168041 1.105463 4.473850 5.470288 4.705239 2.618814 5.809879 6.240363 7.033252 7.270140 3.800017 4.357744 3.822069 2.501347 2.556515 0.000000 7.441805 3.459188 2.868174 2.815586 2.169050 2.154884 1.111800 4.484730 4.583820 4.247908 3.172031 5.115462 5.157723 6.527952 7.117413 2.628549 3.817692 2.621885 3.085552 2.460920 1.781852 0.000000 7.239084 2.194233 3.555172 2.713574 3.365957 4.067234 4.340411 1.106240 2.853391 4.106238 4.887073 5.260121 6.141551 6.101489 5.949607 4.338735 2.456188 3.717481 2.944949 4.175242 5.047116 5.079273 0.000000 6.677387 2.217334 2.782412 2.914228 2.910357 2.770061 3.335316 1.104674 3.505140 3.270913 3.275604 4.611262 5.677053 5.438975 5.165670 3.804285 3.258912 3.926982 2.350180 3.933452 3.851324 4.278097 1.789548 0.000000 5.645714 2.208414 2.952628 3.517590 4.182393 3.717182 4.589636 1.105236 2.705445 2.832499 4.250375 3.892569 5.034803 4.480521 4.190556 3.892103 3.718707 4.348077 3.891755 5.204110 5.325468 5.308730 1.781306 1.785760 0.000000 6.505259 2.194431 3.542279 2.763631 4.235941 4.758842 5.041337 2.771901 1.106506 4.065080 5.881743 4.680605 4.995638 5.675111 6.098670 3.715103 2.529074 3.018710 4.507834 4.878077 6.064983 5.261714 2.647504 3.828699 2.997460 0.000000 4.729806 2.208859 2.835899 3.503702 4.783671 4.299064 5.085194 2.794261 1.104651 2.724278 5.186400 3.066103 3.552717 3.921135 4.436377 3.085631 3.771237 3.716214 5.057794 5.655805 6.106536 5.311617 3.258839 3.768405 2.512238 1.788921 0.000000 5.642970 2.206270 2.806755 2.765091 4.191369 4.182846 4.528907 3.507956 1.107063 3.410958 5.356825 3.725292 3.588990 4.961391 5.787288 2.475182 3.111326 2.458226 4.812590 4.824044 5.631440 4.426690 3.851544 4.379711 3.752468 1.788186 1.787468 0.000000 3.916491 2.919297 2.201746 4.321497 4.687088 2.843231 4.272146 2.805460 3.555424 1.098912 2.873729 2.118642 3.534471 2.654510 2.511603 3.104463 5.034808 4.838080 4.666796 5.782990 4.919895 4.837264 3.876829 2.847317 2.366189 4.415968 3.133508 4.168652 0.000000 5.131372 4.082275 2.829735 4.920869 4.577340 2.156134 3.530748 4.144598 5.203580 2.558178 1.095245 3.407080 4.432295 4.041093 3.967426 3.539178 5.857828 5.356399 4.582008 5.549838 3.713723 4.112247 5.203572 3.601691 4.199304 6.115205 5.128461 5.582003 2.351056 0.000000 6.906098 4.596467 3.558104 4.865884 3.967792 2.141344 2.743659 4.692855 5.991714 3.992946 1.096841 4.988082 5.757452 5.839111 5.811184 4.132650 5.797386 5.309083 3.931685 4.711756 2.377870 3.419162 5.575189 3.897984 5.126336 6.787527 6.227113 6.308143 3.903843 1.863582 0.000000 2.571065 5.247705 4.057905 6.247422 6.894152 4.966313 6.060867 6.213165 5.042744 3.340972 5.202159 2.160736 1.103629 2.713963 4.193812 3.607051 7.131841 5.944392 7.489264 7.707600 6.833092 5.794827 7.163107 6.557534 5.972373 6.098144 4.620243 4.669023 4.205916 4.762883 6.119608 0.000000 2.896006 4.504201 3.806948 5.555490 6.549875 5.121743 6.100814 5.529326 3.830794 3.218945 5.702818 2.168178 1.106271 2.902152 4.340152 3.336758 6.248517 5.229179 7.148270 7.348680 7.053489 5.872198 6.313407 6.146143 5.248951 4.770203 3.332466 3.387933 4.126380 5.390663 6.734664 1.763960 0.000000 3.864457 3.874501 2.791952 4.630379 5.343737 3.816302 4.644897 5.114650 3.743026 2.740343 4.466485 2.188864 1.101455 3.495883 4.808037 2.024405 5.529496 4.204239 6.065940 6.072248 5.541440 4.272404 5.979438 5.515028 5.148297 4.802077 3.674637 3.210044 3.824400 4.389860 5.399611 1.795897 1.791563 0.000000 2.506282 6.252960 5.548156 7.767753 8.287255 6.260930 7.763203 6.035355 6.241388 4.045938 5.895636 3.530207 4.692501 2.148467 1.100809 6.092480 8.383951 8.141824 8.247394 9.376612 8.333246 8.186060 6.924374 6.198603 5.146980 7.009231 5.315031 6.715075 3.607816 4.916220 6.765770 4.739576 4.950186 5.629504 0.000000 3.161227 4.734554 4.345185 6.275195 6.863741 5.164584 6.587077 4.337050 4.768832 2.965364 5.033821 2.952701 4.354778 2.193879 1.105471 5.061897 6.781949 6.774961 6.746025 7.959382 7.228492 7.118772 5.167059 4.590320 3.386789 5.439121 3.878951 5.431550 2.323300 4.240102 5.981158 4.808178 4.579824 5.110431 1.795105 0.000000 3.156837 5.247790 4.363819 6.656448 6.915203 4.753758 6.269755 4.988328 5.654702 2.975163 4.205284 2.950373 4.345514 2.191248 1.105588 5.056951 7.372376 7.111333 6.825916 8.004199 6.718988 6.785850 5.987088 4.901936 4.292370 6.501496 4.956118 6.179833 2.342857 3.192047 5.014571 4.509664 4.935210 5.028498 1.795276 1.785172 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:11,13,15,8,9,5,7,4,10,6,12,14,3,2,1/E:(4,5)/CRV:1.3,9.3,10.3,11.3,12.3,15.1/rA:37O1CCCCC3CCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s3;s5s6;s2;s2;s3;s6;s10;s12;s1s12;s14;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9938586 0.3475785 0.3225583 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= 8502 LenP2D= 28318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.20D-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= 191 192 192 192 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.636107290447 -620.777390229586 -0.141282939140 -620.908905425448 -0.131515195861 -618.034870958384 2.874034467064 -620.686309523768 -2.651438565384 -621.016268242968 -0.329958719200 -621.028804328156 -0.012536085188 -621.029785267065 -0.000980938909 -621.030276719744 -0.000491452679 -621.030280406769 -0.000003687025 -621.030431151217 -0.000150744448 -621.030431521800 -0.000000370582 -621.030431483874 0.000000037925 -621.030431793469 -0.000000309594 -621.030431797381 -0.000000003912 -621.030431798250 -0.000000000869 -621.030431798378 -0.000000000128 -621.030431798379 -0.000000000001 -621.030431798378 0.000000000001 -621.030431798 19 6.176540118825e+02 -3.504844846855e+03 1.234900554778e+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= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616119. 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= 7.81D-15 1.00D-09 XBig12= 3.39D+02 1.36D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 1.50D+02 2.30D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.90D-01 4.70D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 5.04D-05 4.93D-04. 49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.73D-09 4.77D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 2.12D-13 3.04D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 3.08D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 497 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.297 0.195 140.393 -3.666 8.420 129.990 339.991 -0.538 235.043 -27.983 28.223 229.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2592.100S Wed Oct 4 11:05:28 2017 -18.74536 -9.98183 -9.92257 -9.91874 -9.91630 -9.91615 -9.91547 -9.89992 -9.89700 -9.89591 -9.89570 -9.88734 -9.88579 -9.88468 -9.88363 -0.93887 -0.78099 -0.73664 -0.71629 -0.69043 -0.66600 -0.63785 -0.61971 -0.60849 -0.60250 -0.55530 -0.52019 -0.49375 -0.46546 -0.45693 -0.43061 -0.42210 -0.41283 -0.40373 -0.39496 -0.39345 -0.38604 -0.36791 -0.36019 -0.35804 -0.35274 -0.35032 -0.34625 -0.33538 -0.32756 -0.31986 -0.31548 -0.31159 -0.30505 -0.29918 -0.29375 -0.29068 -0.27572 -0.26511 -0.22615 -0.21695 -0.19334 -0.08681 -0.02341 0.02063 0.07163 0.07495 0.08351 0.09951 0.10644 0.10710 0.11013 0.11779 0.12237 0.12721 0.12848 0.13252 0.13685 0.14860 0.15153 0.15238 0.16083 0.16114 0.16869 0.17362 0.17847 0.18158 0.18370 0.19152 0.19885 0.20420 0.21077 0.21670 0.22214 0.22885 0.23141 0.24088 0.24419 0.25259 0.25951 0.26631 0.27137 0.27908 0.28583 0.29535 0.30454 0.31261 0.32315 0.32834 0.33352 0.34682 0.35951 0.36458 0.37297 0.37815 0.37882 0.38123 0.39933 0.40518 0.41494 0.42052 0.43278 0.45207 0.46016 0.47820 0.48087 0.48681 0.49927 0.50924 0.52045 0.53576 0.53913 0.54998 0.56430 0.57953 0.58557 0.60160 0.61455 0.63888 0.65992 0.66569 0.69028 0.73334 0.76116 0.76555 0.80750 0.83511 0.85091 0.87142 0.89233 0.90948 0.93095 0.94799 0.95748 0.97731 0.98089 1.00745 1.03212 1.04166 1.05222 1.06487 1.07626 1.08078 1.09975 1.10601 1.12141 1.13568 1.15267 1.16103 1.17464 1.18529 1.19159 1.20027 1.23889 1.25994 1.26825 1.28856 1.32880 1.33869 1.40274 1.42465 1.48715 1.53349 1.68200 22.37903 22.46187 22.54341 22.56853 22.59690 22.61989 22.63505 22.65503 22.65667 22.67109 22.67716 22.71652 22.74094 22.77270 41.55196 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.227158 0.360662 -0.316884 -0.460521 -0.420972 0.536605 -0.587279 -0.783552 -0.750338 -0.245886 -0.774312 0.198020 -0.789793 0.120065 -0.795893 0.215479 0.212582 0.195109 0.220158 0.207340 0.221113 0.203582 0.217278 0.236406 0.218879 0.212590 0.229885 0.207654 0.254697 0.229671 0.220505 0.254153 0.241172 0.209637 0.259377 0.234261 0.235712 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 C C C C C C C C C C C C C C -0.227158 0.360662 -0.101406 -0.052830 0.006526 0.536605 -0.162585 -0.110990 -0.100210 0.008811 -0.324136 0.198020 -0.084832 0.120065 -0.066543 0.00000 -1.63423478e+00 -5.06458143e-02 4.24217382e-01 1.94296891e+02 1.94806906e-01 1.40392867e+02 -3.66601394e+00 8.41987730e+00 1.29989732e+02 -18.8681 -0.0010 -0.0009 -0.0007 4.6762 14.5723 29.1665 45.5972 57.3551 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 28.5965 45.1814 57.2788 68.1992 78.5609 116.9104 129.7798 139.3408 179.5991 202.7151 235.5973 256.1874 271.7982 284.0208 302.4551 318.1817 348.1943 375.4007 410.4621 418.2149 429.9105 469.9552 478.0059 508.8449 545.3157 580.4678 594.5260 602.4580 696.8341 729.7912 766.4636 815.0583 851.2454 863.1633 884.9701 912.8729 924.2980 930.9533 933.4156 937.7073 968.6952 985.1245 986.9539 999.2909 1019.8326 1034.0026 1049.8548 1076.4270 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