Gaussian 09 GINC-KIMIK2025 CBGUSER 000227645 EM64L-G09RevD.01 7-Jan-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 220.1812999999999 0 1 AuxInfo=1/0/N:14,18,9,10,12,16,7,4,13,3,15,8,6,17,5,11,2,1/E:(3,4)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CCCC3C3CC3CCC3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s5;s3s4;s5;s2;s2;s8;s8;s6;s3;s11s13;s12;s1s11s16;s15;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24520.inp" -scrdir="/scratch/" chk=000227645.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 000227645 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 18 18 18 17 4 6 9 10 5 7 14 19 7 20 21 6 8 13 22 23 11 12 24 25 26 27 28 29 15 17 16 30 31 15 32 33 34 35 18 17 36 37 38 39 40 1.2087 1.5482 1.5323 1.5421 1.542 1.5134 1.5395 1.5364 1.1214 1.5277 1.1054 1.1081 1.4166 1.394 1.401 1.1057 1.1075 1.4151 1.51 1.0956 1.0957 1.0948 1.096 1.0944 1.0952 1.3955 1.4798 1.5406 1.1071 1.1058 1.4076 1.0897 1.0943 1.0961 1.0967 1.4886 1.5304 1.1039 1.1039 1.0984 1.0985 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 4 4 4 6 6 9 5 5 5 7 7 14 2 2 2 7 7 20 3 3 6 2 2 5 3 3 3 4 4 22 5 5 11 2 2 2 24 24 25 2 2 2 27 27 28 8 8 15 8 8 8 16 16 30 6 6 15 3 3 3 33 33 34 11 11 13 12 12 12 17 17 36 1 1 11 15 15 15 38 38 39 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 6 9 10 9 10 10 7 14 19 14 19 19 7 20 21 20 21 21 6 8 8 5 13 13 4 22 23 22 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 15 17 17 16 30 31 30 31 31 15 32 32 33 34 35 34 35 35 13 18 18 17 36 37 36 37 37 11 16 16 38 39 40 39 40 40 111.8836 107.8023 109.7441 110.0626 107.5972 109.7471 111.3732 110.1106 108.3832 111.26 107.4409 108.1379 111.9037 109.7308 109.6328 110.2258 109.4181 105.7421 122.861 119.3583 117.7787 121.9264 118.0194 120.0175 110.9138 110.1291 109.5228 110.1521 110.0998 105.9019 121.7952 127.4385 110.7662 111.347 111.8764 111.3169 107.212 107.8014 107.0503 111.1977 111.3593 111.7329 107.6753 107.205 107.4502 120.6458 109.978 129.3763 105.4845 110.9233 111.0883 111.6277 111.4617 106.3505 122.2472 119.3944 118.3584 111.4505 111.4194 111.2334 107.836 107.6267 107.0647 117.5135 122.0902 120.3961 106.224 112.297 112.2799 110.1682 110.1367 105.7875 128.1872 124.2676 107.5452 111.6629 111.6274 112.1345 107.524 106.7974 106.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 7 7 14 14 19 19 5 5 5 14 14 14 19 19 19 5 5 5 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 3 3 8 8 3 3 6 6 2 2 5 5 5 5 12 12 5 5 5 11 11 11 8 8 17 17 8 8 15 15 8 8 8 30 30 30 31 31 31 6 6 32 32 11 11 11 13 13 13 12 12 36 36 37 37 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 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 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 7 20 21 7 20 21 7 20 21 5 13 5 13 5 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 8 6 8 6 8 4 22 23 4 22 23 4 22 23 33 34 35 33 34 35 33 34 35 3 22 23 3 22 23 3 22 23 2 13 2 13 11 12 11 12 15 32 15 32 15 17 15 17 16 30 31 16 30 31 13 18 13 18 1 16 1 16 17 36 37 17 36 37 17 36 37 11 18 11 18 38 39 40 38 39 40 1 11 1 11 1 11 -43.7342 -166.4224 77.8582 -164.8825 72.4293 -43.2901 75.6271 -47.0611 -162.7805 14.3997 -167.8047 134.2312 -47.9733 -106.2187 71.5768 67.8162 -172.2313 -52.5055 -54.4618 65.4907 -174.7835 -172.6953 -52.7428 66.983 -61.1753 58.9137 179.0805 60.7815 -179.1295 -58.9627 -179.4677 -59.3787 60.7881 20.0726 -160.4585 -103.8422 75.6267 138.0566 -42.4745 -48.9965 -171.1958 72.7275 74.2648 -47.9345 -164.0112 -167.5469 70.2537 -45.8229 -178.8187 -58.3121 61.0681 57.2009 177.7075 -62.9123 -60.5663 59.9402 179.3205 62.882 -174.932 -58.5035 -174.7117 -52.5258 63.9027 -58.8339 63.3521 179.7806 -2.9204 179.3271 177.6028 -0.1497 -179.0796 1.0306 0.4162 -179.4737 -178.1337 1.8361 -0.2945 179.6753 -0.2472 179.791 179.6592 -0.3025 -179.6338 -58.6114 59.4526 0.4663 121.4887 -120.4472 -0.193 179.9631 179.7605 -0.0833 -179.9714 0.0072 0.0712 -179.9503 -0.4401 -120.9321 120.0033 -121.0022 118.5058 -0.5588 120.2295 -0.2624 -119.3271 0.4624 -179.691 -179.5077 0.3389 119.8148 -119.787 -0.0037 -60.0246 60.3736 -179.8431 -179.7429 0.2776 -57.8838 122.1366 58.4367 -121.5429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10827 LenP2D= 35660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00094 0.00217 0.00240 0.00262 0.00334 0.00693 0.00903 0.01006 0.01302 0.01489 0.01679 0.01690 0.01817 0.02008 0.02196 0.02628 0.03003 0.03326 0.03815 0.04163 0.04407 0.04574 0.04767 0.04845 0.05199 0.05305 0.05382 0.05402 0.05487 0.05499 0.05515 0.05567 0.05766 0.06019 0.06074 0.06289 0.06948 0.07006 0.07852 0.07993 0.08379 0.08429 0.08478 0.08554 0.10456 0.10994 0.12483 0.14422 0.15148 0.15638 0.15728 0.15921 0.15948 0.15997 0.16003 0.16007 0.16034 0.16062 0.16073 0.16149 0.16267 0.16583 0.18010 0.21692 0.22904 0.23401 0.23620 0.24720 0.24999 0.25433 0.26728 0.27037 0.27556 0.28059 0.28174 0.28292 0.28753 0.28932 0.29562 0.30514 0.31305 0.31475 0.31774 0.32136 0.32815 0.32901 0.32928 0.33011 0.33058 0.33075 0.33175 0.33198 0.33304 0.33341 0.33664 0.33900 0.34097 0.34154 0.34206 0.34223 0.34281 0.34303 0.34343 0.34615 0.34693 0.35530 0.39449 0.40801 0.43006 0.44719 0.47573 0.48489 0.66075 RFO step: Lambda=-8.95650395D-09. 1 2 0.00038808 0.00000008 0.00000047 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A76 A77 A78 A79 A80 A81 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 D121 2.38920 2.94400 2.92437 2.94120 2.95043 2.89212 2.92501 2.94242 2.09701 2.91033 2.09271 2.09326 2.70145 2.67888 2.69535 2.09256 2.09352 2.67762 2.88941 2.08872 2.08654 2.09105 2.08789 2.09086 2.08765 2.69248 2.80212 2.93501 2.08933 2.09213 2.66358 2.07159 2.09013 2.08678 2.08701 2.86170 2.91706 2.08835 2.08801 2.08562 2.08831 2.08743 1.94646 1.87969 1.90789 1.94047 1.89123 1.89745 1.93299 1.94411 1.88493 1.94448 1.88927 1.86495 1.97363 1.89239 1.90484 1.92622 1.90734 1.85558 2.13722 2.09342 2.05255 2.13844 2.06033 2.08323 1.93220 1.91338 1.91251 1.92203 1.91772 1.86481 2.12674 2.21965 1.93653 1.93820 1.96218 1.91262 1.88538 1.88776 1.87515 1.94510 1.92006 1.94119 1.89022 1.87750 1.88785 2.11900 1.92319 2.24084 1.83246 1.94655 1.93666 1.94695 1.95083 1.85261 2.15681 2.07168 2.05468 1.92695 1.94822 1.94321 1.88413 1.88736 1.87141 2.02779 2.13300 2.12235 1.85287 1.97070 1.97153 1.90182 1.90480 1.86107 2.22690 2.17666 1.87961 1.93766 1.94079 1.94175 1.89886 1.90317 1.83847 -0.71265 -2.85469 1.41421 -2.84623 1.29492 -0.71936 1.37829 -0.76375 -2.77803 0.21080 -2.98333 2.30900 -0.88514 -1.88995 1.19910 1.17514 -2.99332 -0.90937 -0.96214 1.15259 -3.04665 -3.04266 -0.92793 1.15602 -1.01902 1.07782 -3.11401 1.10559 -3.08075 -0.98940 -3.06652 -0.96968 1.12167 0.40693 -2.73261 -1.76753 1.37612 2.47288 -0.66666 -0.89182 -3.01571 1.22611 1.28243 -0.84147 -2.88283 -2.95513 1.20416 -0.83721 -3.07476 -0.97892 1.11182 1.04044 3.13628 -1.05617 -1.01987 1.07596 -3.11649 1.09027 -3.07412 -1.02457 -3.06979 -0.95100 1.09855 -1.03519 1.08360 3.13315 -0.06844 3.12636 3.07115 -0.01724 -3.12575 0.04301 0.01779 -3.09663 -3.09006 0.04790 0.00070 3.13867 -0.00149 -3.12582 3.11693 -0.00741 3.11534 -1.05666 1.00488 -0.00154 2.10964 -2.11200 -0.01487 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-0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00009 0.00004 -0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00004 0.00013 -0.00009 -0.00001 0.00007 0.00001 0.00001 -0.00011 0.00003 0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00007 -0.00005 0.00001 0.00005 0.00017 0.00018 0.00016 0.00024 0.00026 0.00023 0.00024 0.00026 0.00023 -0.00038 -0.00029 -0.00041 -0.00033 -0.00041 -0.00033 0.00002 0.00000 0.00003 0.00005 0.00003 0.00006 0.00002 0.00000 0.00003 0.00020 0.00019 0.00018 0.00024 0.00023 0.00022 0.00020 0.00019 0.00018 -0.00004 -0.00001 -0.00012 -0.00009 -0.00011 -0.00008 -0.00017 -0.00018 -0.00022 -0.00008 -0.00009 -0.00013 -0.00008 -0.00009 -0.00013 -0.00036 -0.00040 -0.00038 -0.00038 -0.00042 -0.00040 -0.00038 -0.00042 -0.00040 0.00010 0.00010 0.00014 0.00010 0.00011 0.00014 0.00010 0.00011 0.00014 0.00032 0.00024 0.00029 0.00020 -0.00007 -0.00007 -0.00004 -0.00004 -0.00029 -0.00024 -0.00021 -0.00016 -0.00014 -0.00002 -0.00014 -0.00002 0.00021 0.00029 0.00029 0.00021 0.00029 0.00029 0.00013 0.00003 -0.00001 -0.00011 -0.00015 -0.00019 -0.00002 -0.00006 -0.00031 -0.00035 -0.00045 -0.00040 -0.00044 -0.00053 -0.00043 -0.00047 -0.00057 0.00004 0.00014 -0.00001 0.00009 -0.00031 -0.00042 -0.00035 -0.00042 -0.00053 -0.00046 0.00028 0.00031 0.00035 0.00039 0.00033 0.00037 2.38918 2.94404 2.92440 2.94122 2.95037 2.89214 2.92502 2.94239 2.09701 2.91031 2.09271 2.09324 2.70142 2.67886 2.69533 2.09256 2.09352 2.67761 2.88941 2.08871 2.08653 2.09105 2.08789 2.09086 2.08765 2.69247 2.80217 2.93496 2.08932 2.09213 2.66362 2.07159 2.09013 2.08679 2.08699 2.86170 2.91711 2.08833 2.08802 2.08561 2.08833 2.08742 1.94646 1.87969 1.90789 1.94040 1.89129 1.89745 1.93294 1.94418 1.88489 1.94453 1.88925 1.86493 1.97361 1.89241 1.90486 1.92620 1.90733 1.85559 2.13721 2.09343 2.05255 2.13847 2.06032 2.08322 1.93217 1.91339 1.91251 1.92205 1.91770 1.86484 2.12676 2.21960 1.93656 1.93819 1.96218 1.91263 1.88537 1.88775 1.87517 1.94511 1.92006 1.94122 1.89020 1.87750 1.88783 2.11901 1.92315 2.24087 1.83248 1.94660 1.93656 1.94699 1.95080 1.85264 2.15685 2.07170 2.05463 1.92693 1.94821 1.94325 1.88411 1.88736 1.87141 2.02775 2.13313 2.12226 1.85286 1.97077 1.97154 1.90182 1.90469 1.86110 2.22694 2.17662 1.87962 1.93764 1.94074 1.94182 1.89881 1.90317 1.83852 -0.71248 -2.85451 1.41437 -2.84599 1.29517 -0.71913 1.37853 -0.76349 -2.77780 0.21042 -2.98362 2.30858 -0.88547 -1.89036 1.19877 1.17516 -2.99332 -0.90934 -0.96208 1.15262 -3.04658 -3.04264 -0.92794 1.15605 -1.01882 1.07801 -3.11383 1.10583 -3.08053 -0.98918 -3.06632 -0.96949 1.12185 0.40689 -2.73262 -1.76765 1.37603 2.47277 -0.66674 -0.89198 -3.01589 1.22589 1.28235 -0.84155 -2.88296 -2.95522 1.20407 -0.83734 -3.07511 -0.97932 1.11144 1.04006 3.13586 -1.05657 -1.02025 1.07554 -3.11688 1.09037 -3.07401 -1.02443 -3.06969 -0.95089 1.09869 -1.03509 1.08371 3.13328 -0.06812 3.12659 3.07143 -0.01704 -3.12582 0.04294 0.01776 -3.09667 -3.09036 0.04766 0.00049 3.13851 -0.00162 -3.12584 3.11679 -0.00743 3.11555 -1.05637 1.00517 -0.00133 2.10993 -2.11171 -0.01474 3.13690 3.10605 -0.02549 -3.13317 0.01317 0.02734 -3.10950 0.00903 -2.07373 2.09576 -2.10197 2.09845 -0.01525 2.11001 0.02725 -2.08645 0.01537 -3.13621 -3.12268 0.00893 3.10724 -1.05926 0.98426 -0.02376 2.09292 -2.14675 3.13265 -0.01352 -1.02316 2.11385 1.00276 -2.14341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002025 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.788285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 18 18 18 17 4 6 9 10 5 7 14 19 7 20 21 6 8 13 22 23 11 12 24 25 26 27 28 29 15 17 16 30 31 15 32 33 34 35 18 17 36 37 38 39 40 1.2643 1.5579 1.5475 1.5564 1.5613 1.5304 1.5479 1.5571 1.1097 1.5401 1.1074 1.1077 1.4295 1.4176 1.4263 1.1073 1.1078 1.4169 1.529 1.1053 1.1042 1.1065 1.1049 1.1064 1.1047 1.4248 1.4828 1.5531 1.1056 1.1071 1.4095 1.0962 1.106 1.1043 1.1044 1.5143 1.5436 1.1051 1.1049 1.1037 1.1051 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 4 4 4 6 6 9 5 5 5 7 7 14 2 2 2 7 7 20 3 3 6 2 2 5 3 3 3 4 4 22 5 5 11 2 2 2 24 24 25 2 2 2 27 27 28 8 8 15 8 8 8 16 16 30 6 6 15 3 3 3 33 33 34 11 11 13 12 12 12 17 17 36 1 1 11 15 15 15 38 38 39 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 6 9 10 9 10 10 7 14 19 14 19 19 7 20 21 20 21 21 6 8 8 5 13 13 4 22 23 22 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 15 17 17 16 30 31 30 31 31 15 32 32 33 34 35 34 35 35 13 18 18 17 36 37 36 37 37 11 16 16 38 39 40 39 40 40 111.5241 107.6981 109.3139 111.1805 108.3597 108.7161 110.752 111.3891 107.9987 111.4107 108.2469 106.8537 113.0808 108.4261 109.1396 110.3641 109.2822 106.3172 122.4535 119.9439 117.6026 122.5237 118.0483 119.3604 110.7071 109.6284 109.5786 110.1243 109.8773 106.8455 121.8532 127.1768 110.9547 111.0507 112.4247 109.585 108.0244 108.1606 107.4385 111.4461 110.0111 111.2221 108.3016 107.5728 108.1659 121.4098 110.1909 128.3906 104.9924 111.5293 110.9623 111.5522 111.7745 106.147 123.5764 118.6986 117.7247 110.4059 111.6247 111.3379 107.9529 108.1378 107.2238 116.184 122.2118 121.6015 106.1618 112.9129 112.9603 108.966 109.1369 106.6314 127.5922 124.7134 107.6939 111.0198 111.1989 111.254 108.7968 109.0435 105.3365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 7 7 14 14 19 19 5 5 5 14 14 14 19 19 19 5 5 5 7 7 7 19 19 19 2 2 2 20 20 20 21 21 21 3 3 8 8 3 3 6 6 2 2 5 5 5 5 12 12 5 5 5 11 11 11 8 8 17 17 8 8 15 15 8 8 8 30 30 30 31 31 31 6 6 32 32 11 11 11 13 13 13 12 12 36 36 37 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 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 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 7 20 21 7 20 21 7 20 21 5 13 5 13 5 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 8 6 8 6 8 4 22 23 4 22 23 4 22 23 33 34 35 33 34 35 33 34 35 3 22 23 3 22 23 3 22 23 2 13 2 13 11 12 11 12 15 32 15 32 15 17 15 17 16 30 31 16 30 31 13 18 13 18 1 16 1 16 17 36 37 17 36 37 17 36 37 11 18 11 18 38 39 40 38 39 40 1 11 1 11 1 -40.8319 -163.5617 81.0285 -163.077 74.1933 -41.2165 78.9704 -43.7594 -159.1692 12.078 -170.9324 132.2957 -50.7147 -108.2863 68.7033 67.3307 -171.5046 -52.1028 -55.1264 66.0384 -174.5599 -174.3315 -53.1667 66.235 -58.3855 61.7547 -178.4197 63.3456 -176.5142 -56.6886 -175.6986 -55.5584 64.2672 23.3154 -156.5671 -101.2719 78.8457 141.6857 -38.1967 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:14,18,9,10,12,16,7,4,13,3,15,8,6,17,5,11,2,1/E:(3,4)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CCCC3C3CC3CCC3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s5;s3s4;s5;s2;s2;s8;s8;s6;s3;s11s13;s12;s1s11s16;s15;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.709174 0.000000 6.049659 3.048977 0.000000 7.578610 1.548166 2.526503 0.000000 4.815323 2.578875 1.513408 2.886918 0.000000 5.191569 1.532280 2.573694 2.552070 1.416639 0.000000 7.296055 2.548607 1.539528 1.527723 2.521666 2.889658 0.000000 3.541935 3.833112 2.510454 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2.731790 5.508751 4.862146 4.585936 6.005572 4.990435 3.128300 2.155326 3.721018 3.689012 3.852119 2.440419 5.963201 5.919428 0.000000 7.634829 4.682231 2.201984 3.613631 3.508214 4.483612 2.815800 4.242802 5.543722 5.830402 5.577798 4.281646 5.757659 1.106050 6.261812 5.769478 6.400165 7.740146 2.485475 4.365053 3.241077 2.509950 3.745394 5.196215 6.495529 5.932455 5.670819 6.327071 6.669796 3.686971 4.308624 6.583560 0.000000 6.085947 4.667431 2.216118 4.145883 2.795272 3.932244 3.533424 3.037455 5.441447 5.939070 4.245021 2.979564 4.910961 1.104278 5.087259 4.301918 4.900659 6.480528 2.524065 5.149286 3.770632 3.752059 4.362843 4.950927 6.200599 6.117991 5.868482 6.662673 6.540358 2.231119 3.399525 5.851870 1.787659 0.000000 7.000733 3.613203 2.212592 2.872234 2.850557 3.423281 2.836523 3.740142 4.122351 5.038866 4.820803 4.297947 4.575633 1.104398 5.204845 5.630825 5.854744 6.604444 3.093829 3.793336 2.180734 3.034080 3.890391 3.573676 5.037056 4.620902 5.202731 5.555849 5.754082 3.821419 4.691079 5.284803 1.789851 1.778021 0.000000 2.814430 6.992998 5.218546 7.394051 4.542259 5.540534 6.549424 3.213295 8.054615 7.489790 3.186167 2.229348 5.491669 5.778939 4.511707 1.105105 2.170930 5.200622 4.712209 8.389151 7.670827 7.227745 6.506941 7.971173 8.213507 9.039000 7.072557 8.568676 7.481227 2.976303 2.394270 6.498278 6.454967 5.142072 6.509322 0.000000 2.810159 7.057780 5.226549 7.395542 4.563139 5.578920 6.720920 3.222869 7.884777 7.882093 3.199609 2.229799 5.532237 5.325674 4.539065 1.104929 2.173014 5.225050 4.945252 8.473017 7.415900 7.347974 6.963665 7.561209 8.091831 8.898428 7.664672 8.935114 7.923655 2.390388 2.976233 6.547310 6.054547 4.454038 5.913035 1.772314 0.000000 4.145301 5.019440 6.431140 6.470729 4.920782 4.080306 6.955215 4.648512 5.008124 5.217972 3.482005 5.904769 2.654409 7.170044 2.170322 5.696474 4.236107 1.103663 6.965248 7.192793 6.765516 8.042287 6.945295 5.170506 4.284375 5.993940 5.676283 6.077485 4.430197 6.596906 6.568728 2.367768 8.246663 7.119386 6.988145 6.253811 6.294921 0.000000 2.837238 5.787567 6.428783 7.029771 4.930868 4.530746 7.310915 4.241490 5.865986 6.323391 2.906056 5.192690 3.282315 6.916065 2.173649 4.663451 3.166283 1.105087 6.863978 7.926212 7.151355 8.338481 7.448349 5.732173 5.365903 6.942945 6.673350 7.277402 5.741412 5.774939 6.038159 3.501076 8.012243 6.592190 6.813798 5.309184 5.019572 1.795901 0.000000 2.746761 5.789359 6.440485 7.091426 4.936669 4.546370 7.194889 4.226310 6.186510 5.923110 2.879530 5.150171 3.299496 7.278711 2.173984 4.590523 3.096180 1.104620 6.700574 7.909273 7.472244 8.268403 7.068460 6.343440 5.657401 7.219987 6.065958 6.924009 5.225123 5.997857 5.734386 3.525096 8.324305 7.065218 7.357973 4.923001 5.239807 1.798284 1.757021 0.000000 0.6746783 0.3280622 0.2419105 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10800 LenP2D= 35442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.836749143745 -734.932441204608 -0.095692060864 -735.167178598673 -0.234737394065 -734.400154604505 0.767023994169 -735.158991873487 -0.758837268982 -735.250243910281 -0.091252036793 -735.250454696069 -0.000210785789 -735.250558661090 -0.000103965021 -735.250563299531 -0.000004638441 -735.250751177896 -0.000187878365 -735.250751499828 -0.000000321932 -735.250751556192 -0.000000056364 -735.250751896613 -0.000000340421 -735.250751915124 -0.000000018511 -735.250751916746 -0.000000001622 -735.250751916864 -0.000000000118 -735.250751916868 -0.000000000004 -735.250751916827 0.000000000041 -735.250751917 18 7.322200835570e+02 -4.436528513675e+03 1.605133025092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52156405e+00 -6.39735112e-01 1.01501045e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069376444 0.045543820 -0.005243542 0.003892379 0.000246355 -0.004160048 0.002034727 -0.006984416 0.009861350 0.001930593 -0.000957389 -0.002208848 0.004440970 -0.002895432 0.002826833 0.010871083 -0.003435987 -0.000695520 0.002679751 -0.004387096 0.005558116 -0.011641166 0.002669115 -0.000957408 -0.000724647 0.003773435 -0.000687526 0.000928481 0.000904460 0.003987114 0.002701536 -0.014000888 0.000922132 0.000996547 -0.010253521 0.000032281 -0.008204733 0.002958421 -0.000034610 -0.000878194 -0.002235021 -0.004403122 0.006852967 0.011119970 -0.000559584 -0.000921338 -0.010169036 0.001179702 0.055201050 -0.039096815 0.004442758 -0.019446975 0.009415764 -0.001247794 0.001585574 0.003212530 -0.005728130 0.000655175 0.002074656 0.000976847 -0.000566509 0.000480586 -0.000243818 -0.000289013 -0.001679140 -0.000835601 0.000002845 0.000844636 0.000050700 -0.001839198 -0.003128570 -0.005494647 -0.001185407 0.005499172 0.000587790 0.007649006 -0.000289656 0.001327484 -0.001516881 -0.003290332 0.004502148 0.008129897 0.001230550 -0.000830782 -0.004002846 0.005123706 0.000267693 -0.001382581 -0.000364706 0.002018704 0.000889795 -0.001329093 0.000350320 0.000149774 0.003802985 -0.000095779 0.003943856 -0.006501891 0.001279173 -0.003346132 -0.001777043 -0.002494979 0.001877719 0.003156897 -0.003543562 -0.001137328 0.001795315 0.000967302 -0.000980069 0.001547925 -0.001367906 0.002734558 0.004170367 0.003246116 0.002818874 0.003556357 -0.003709742 0.004472304 -0.000350993 0.000158386 0.069376444 0.010733610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.261761926102 -735.261773574491 -0.000011648390 -735.261773548933 0.000000025559 -735.261773596374 -0.000000047441 -735.261773604696 -0.000000008322 -735.261773605957 -0.000000001261 -735.261773606107 -0.000000000150 -735.261773606140 -0.000000000033 -735.261773606 8 7.313534755434e+02 -4.404024391781e+03 1.589402759449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.10620 0.12331 0.25017 1.17466 0.81368 0.79057 0.35052 0.88932 0.89715 0.66778 0.11704 0.10822 0.18592 1.17417 0.81429 0.72371 0.72020 0.92436 0.88053 0.93302 0.19966 0.19016 0.24708 0.51799 0.26662 0.51463 0.28162 0.51558 0.27547 0.51398 0.28184 0.51490 0.27120 0.51077 0.26514 0.51367 0.27140 0.51078 0.27467 0.51222 0.26118 0.51162 0.27399 0.51245 0.25881 0.51271 0.25217 0.51115 0.25126 0.51821 0.24498 0.51189 0.26749 0.51316 0.26690 0.51225 0.25990 0.50770 0.24204 0.50778 0.24263 0.51327 0.27113 0.50540 0.24819 0.50520 0.24536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.217250 0.159191 -0.181168 -0.474142 0.169635 0.416090 -0.480444 0.087355 -0.740113 -0.744017 -0.023765 -0.536721 -0.695788 -0.747453 0.379454 -0.527515 0.005153 -0.807179 0.215392 0.203758 0.208950 0.204178 0.213898 0.224090 0.214925 0.214545 0.226593 0.214382 0.228734 0.235118 0.237585 0.236806 0.220623 0.219949 0.227850 0.250260 0.249593 0.215603 0.246410 0.249437 0.00000 1.63344891e+00 -7.06642312e-01 1.10992820e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1518 -1.7961 0.2821 4.5325 -123.1042 -100.5250 -109.0873 6.9028 -0.4616 -0.5147 -12.1987 10.3805 1.8182 6.9028 -0.4616 -0.5147 79.1415 4.0368 5.6239 -18.1950 -27.7631 5.6716 -16.1123 -4.7685 2.0199 0.4324 -4426.6911 -1940.2042 -438.3820 120.3088 -37.0003 -21.3805 -23.3897 -31.8033 -27.6551 -959.5807 -717.3974 -409.3372 -4.6358 -6.3984 -2.2480 0 -735.2617736 8.161E-9 8.448E-6 -9.069438,7.7176561,1.3517819,5.1320988,-0.3431701,-0.382688 C01 [X(C17H22O1)] 1.6334489 -0.7066423 0.1109928 @ 0.000003773 -0.000014124 0.000002950 0.000003239 0.000010865 0.000012619 0.000002921 -0.000005373 -0.000017440 0.000001486 -0.000007263 -0.000003971 -0.000004292 0.000007141 0.000007667 -0.000019847 0.000001262 -0.000004058 0.000008371 0.000003984 0.000006076 -0.000001941 0.000009885 0.000005320 -0.000002788 0.000006664 -0.000005715 -0.000000802 -0.000005701 -0.000015169 0.000034127 -0.000000513 -0.000007886 -0.000010249 0.000000194 -0.000006398 0.000024361 -0.000014300 0.000004099 0.000003084 0.000007371 0.000005984 -0.000044913 -0.000000278 0.000000296 0.000009134 -0.000031766 0.000008518 -0.000009574 0.000014015 0.000001297 0.000014248 0.000004685 0.000006706 -0.000000216 0.000001133 0.000000959 -0.000000775 -0.000001146 -0.000000591 -0.000001086 0.000002215 0.000003570 0.000001298 0.000002102 -0.000000940 0.000000289 0.000005692 -0.000002578 -0.000000258 0.000001526 0.000002026 0.000000469 -0.000005568 -0.000003359 -0.000001693 0.000000807 -0.000004233 0.000002286 0.000004438 -0.000002118 -0.000002698 0.000002697 -0.000001919 -0.000000029 0.000001936 -0.000001340 0.000000821 0.000000744 0.000002897 0.000003437 0.000003877 0.000004471 -0.000006903 0.000000163 0.000001420 0.000000967 -0.000000174 0.000001737 0.000000110 -0.000003274 0.000002653 -0.000003887 -0.000005065 0.000002444 0.000002470 0.000002809 0.000000641 0.000000023 0.000004035 0.000001523 -0.000003441 -0.000004577 -0.000002303 -0.000000489 -0.000003018 -0.000002214 -0.000001032 0.000001901 -0.000003643 220.1812999999999 AuxInfo=1/0/N:14,18,9,10,12,16,7,4,13,3,15,8,6,17,5,11,2,1/E:(3,4)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CCCC3C3CC3CCC3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s5;s3s4;s5;s2;s2;s8;s8;s6;s3;s11s13;s12;s1s11s16;s15;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000227645 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:14,18,9,10,12,16,7,4,13,3,15,8,6,17,5,11,2,1/E:(3,4)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CCCC3C3CC3CCC3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s5;s3s4;s5;s2;s2;s8;s8;s6;s3;s11s13;s12;s1s11s16;s15;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32078.inp" -scrdir="/scratch/" chk=000227645-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 000227645 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000092 0.000023 0.028800 0.007253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.394364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.0063367703 224 520 224 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:14,18,9,10,12,16,7,4,13,3,15,8,6,17,5,11,2,1/E:(3,4)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CCCC3C3CC3CCC3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s5;s3s4;s5;s2;s2;s8;s8;s6;s3;s11s13;s12;s1s11s16;s15;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.785387 0.000000 6.151655 3.084132 0.000000 7.675224 1.557897 2.540371 0.000000 4.891211 2.610978 1.530447 2.911280 0.000000 5.258100 1.547511 2.594981 2.567273 1.429546 0.000000 7.369751 2.584584 1.547850 1.540082 2.533145 2.905689 0.000000 3.600197 3.881744 2.552989 4.327981 1.417604 2.435390 3.825069 0.000000 7.413638 1.556415 4.322549 2.514701 3.768146 2.560798 3.894571 4.898037 0.000000 7.301740 1.561303 4.031227 2.544342 3.557210 2.520819 3.248304 4.683022 2.533691 0.000000 2.466685 4.372623 3.870383 5.208871 2.477383 2.828536 4.979358 1.416937 5.141597 5.025657 0.000000 3.697857 5.243423 3.107828 5.399011 2.639518 3.898224 4.560803 1.529012 6.319728 6.017684 2.428006 0.000000 4.520188 2.550479 3.889323 3.882111 2.465244 1.426319 4.315566 2.785812 3.018056 3.125599 2.406052 4.301368 0.000000 6.673688 3.941638 1.557062 3.173141 2.550464 3.528661 2.565132 3.285565 4.781572 5.193136 4.559001 3.552584 4.729093 0.000000 3.141156 3.879856 4.437571 5.063569 2.907637 2.498962 5.217610 2.478313 4.372452 4.402531 1.424799 3.783281 1.409509 5.196250 0.000000 2.490806 6.316047 4.596758 6.722974 3.832011 4.830111 6.010996 2.445157 7.264327 6.997693 2.443959 1.553142 4.795435 4.999129 3.839303 0.000000 1.264309 5.840554 4.916363 6.585553 3.728727 4.295145 6.180888 2.378404 6.607239 6.446198 1.482816 2.475836 3.833488 5.458044 2.617799 1.543642 0.000000 3.054886 5.095287 5.951871 6.418579 4.421924 3.884882 6.687695 3.876411 5.315571 5.432135 2.573628 4.991461 2.552830 6.660405 1.514347 4.644665 3.155280 0.000000 6.130504 4.009048 1.109691 3.481777 2.150168 3.396875 2.168613 2.691892 5.352171 4.705292 4.077489 2.752427 4.561331 2.158187 4.886059 4.276653 4.875044 6.374197 0.000000 8.682198 2.178083 3.505318 1.107416 3.960271 3.493811 2.187510 5.375529 2.850136 2.629835 6.218689 6.434603 4.703683 4.117806 5.970416 7.768183 7.613659 7.255246 4.329166 0.000000 7.877389 2.187614 2.768098 1.107703 3.214344 2.981955 2.173832 4.557459 2.586817 3.477013 5.452025 5.560311 4.233879 2.814332 5.351306 6.886595 6.788431 6.691407 3.811234 1.772756 0.000000 8.281683 3.538167 2.184846 2.184387 3.487075 3.973567 1.107336 4.692066 4.685271 4.166390 5.940566 5.195359 5.394642 2.713941 6.273180 6.714897 7.058900 7.757479 2.559494 2.494892 2.527074 0.000000 7.407045 2.824257 2.184581 2.181602 2.861200 3.130579 1.107842 4.027981 4.299553 2.931926 5.086403 4.757666 4.411915 3.507692 5.284825 6.126199 6.257620 6.700091 2.421647 2.545387 3.093087 1.778908 0.000000 7.282996 2.209066 4.289153 2.824396 3.769700 2.785151 4.132486 4.805137 1.105303 3.508671 5.072709 6.149984 3.237597 4.397608 4.421497 7.078617 6.472417 5.376209 5.376341 3.351852 2.461559 4.839156 4.762417 0.000000 7.231027 2.225466 5.092870 3.499908 4.264619 2.891833 4.773827 5.198560 1.104151 2.749961 5.145635 6.697620 2.813727 5.652401 4.118049 7.449772 6.582679 4.784184 6.064503 3.801699 3.669896 5.652211 5.028582 1.787764 0.000000 8.505205 2.191221 4.925229 2.674560 4.632269 3.513770 4.190580 5.863981 1.106536 2.815627 6.203442 7.237439 4.076073 5.330860 5.453726 8.269846 7.675597 6.372202 5.949942 2.574436 2.726106 4.803491 4.578633 1.791236 1.782095 0.000000 7.237428 2.218068 3.764637 2.790525 3.463132 2.806305 2.944970 4.519317 3.511205 1.104864 5.003511 5.687848 3.542030 5.126807 4.622726 6.712380 6.324516 5.736218 4.206164 2.896609 3.857046 3.835003 2.284886 4.384009 3.802513 3.802789 0.000000 8.391689 2.200948 4.765899 2.797080 4.510453 3.489758 3.709083 5.719747 2.733271 1.106438 6.105555 7.029243 4.110514 5.810700 5.439132 8.068880 7.539162 6.402223 5.471482 2.430713 3.678170 4.430593 3.422278 3.783451 2.996298 2.561249 1.792395 0.000000 6.949885 2.215136 4.746882 3.518793 3.951159 2.748127 4.206364 4.842152 2.823114 1.104735 4.869143 6.253411 2.808439 5.922106 4.006168 7.018839 6.252338 4.785388 5.382485 3.685405 4.346599 5.190069 3.856324 3.809183 2.590227 3.254326 1.782749 1.790756 0.000000 4.407507 5.553994 3.108779 5.483923 2.997125 4.323960 4.648263 2.191128 6.525164 6.530005 3.188459 1.105625 4.879460 3.050031 4.477385 2.212752 3.241350 5.707784 2.817566 6.537555 5.446067 5.113280 5.060417 6.197144 7.020563 7.396905 6.269949 7.472899 6.878943 0.000000 4.418297 5.478284 3.096502 5.485768 2.971577 4.282355 4.398655 2.185122 6.736299 6.058685 3.184808 1.107106 4.843312 3.784166 4.460161 2.216673 3.248165 5.696239 2.383626 6.432231 5.791080 4.938504 4.414087 6.697120 7.168697 7.571691 5.538125 7.038000 6.373744 1.768873 0.000000 5.261211 2.711259 4.767826 4.222815 3.451793 2.176649 4.937866 3.881991 2.737219 3.027543 3.398644 5.396293 1.096239 5.582315 2.150847 5.828613 4.747884 2.731791 5.508751 4.862146 4.585935 6.005571 4.990434 3.128300 2.155326 3.721017 3.689012 3.852119 2.440419 5.963200 5.919429 0.000000 7.634829 4.682230 2.201983 3.613632 3.508213 4.483612 2.815800 4.242803 5.543722 5.830402 5.577799 4.281646 5.757659 1.106050 6.261813 5.769478 6.400165 7.740146 2.485475 4.365052 3.241077 2.509950 3.745393 5.196214 6.495529 5.932455 5.670820 6.327071 6.669796 3.686972 4.308624 6.583560 0.000000 6.085946 4.667431 2.216118 4.145883 2.795271 3.932244 3.533424 3.037455 5.441446 5.939070 4.245021 2.979564 4.910961 1.104278 5.087259 4.301918 4.900659 6.480528 2.524064 5.149287 3.770631 3.752059 4.362842 4.950927 6.200599 6.117990 5.868482 6.662673 6.540358 2.231119 3.399525 5.851870 1.787660 0.000000 7.000733 3.613203 2.212592 2.872234 2.850557 3.423281 2.836524 3.740142 4.122351 5.038866 4.820803 4.297947 4.575633 1.104398 5.204845 5.630825 5.854744 6.604444 3.093829 3.793337 2.180735 3.034081 3.890391 3.573676 5.037057 4.620902 5.202732 5.555850 5.754082 3.821419 4.691079 5.284803 1.789851 1.778021 0.000000 2.814430 6.992999 5.218547 7.394052 4.542260 5.540535 6.549424 3.213295 8.054616 7.489790 3.186168 2.229348 5.491670 5.778939 4.511707 1.105105 2.170930 5.200622 4.712209 8.389151 7.670827 7.227745 6.506941 7.971173 8.213507 9.039000 7.072558 8.568676 7.481228 2.976303 2.394270 6.498278 6.454967 5.142072 6.509322 0.000000 2.810158 7.057781 5.226550 7.395543 4.563139 5.578920 6.720920 3.222869 7.884777 7.882093 3.199608 2.229799 5.532237 5.325674 4.539064 1.104929 2.173013 5.225050 4.945252 8.473017 7.415900 7.347974 6.963664 7.561209 8.091831 8.898428 7.664673 8.935114 7.923655 2.390388 2.976232 6.547310 6.054548 4.454038 5.913035 1.772313 0.000000 4.145301 5.019440 6.431141 6.470729 4.920783 4.080306 6.955214 4.648512 5.008124 5.217972 3.482005 5.904769 2.654409 7.170044 2.170322 5.696474 4.236107 1.103663 6.965248 7.192793 6.765516 8.042287 6.945295 5.170506 4.284374 5.993939 5.676283 6.077485 4.430197 6.596906 6.568729 2.367768 8.246663 7.119386 6.988145 6.253812 6.294921 0.000000 2.837238 5.787567 6.428783 7.029771 4.930868 4.530746 7.310914 4.241490 5.865986 6.323390 2.906055 5.192690 3.282315 6.916065 2.173648 4.663451 3.166284 1.105087 6.863978 7.926212 7.151354 8.338481 7.448348 5.732173 5.365903 6.942944 6.673350 7.277401 5.741412 5.774938 6.038159 3.501076 8.012243 6.592189 6.813798 5.309184 5.019572 1.795900 0.000000 2.746762 5.789359 6.440486 7.091426 4.936670 4.546370 7.194889 4.226310 6.186511 5.923110 2.879530 5.150171 3.299496 7.278711 2.173984 4.590524 3.096181 1.104620 6.700574 7.909274 7.472244 8.268403 7.068460 6.343441 5.657400 7.219987 6.065959 6.924008 5.225123 5.997857 5.734387 3.525096 8.324306 7.065218 7.357973 4.923001 5.239807 1.798284 1.757021 0.000000 C17H22O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:14,18,9,10,12,16,7,4,13,3,15,8,6,17,5,11,2,1/E:(3,4)/CRV:9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CCCC3C3CC3CCC3CC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s2s5;s3s4;s5;s2;s2;s8;s8;s6;s3;s11s13;s12;s1s11s16;s15;s3;s4;s4;s7;s7;s9;s9;s9;s10;s10;s10;s12;s12;s13;s14;s14;s14;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6746783 0.3280622 0.2419105 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= 11628 NPrTT= 58414 LenC2= 10800 LenP2D= 35442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.863754557632 -734.923907166800 -0.060152609168 -735.135889774009 -0.211982607209 -732.178553132914 2.957336641094 -734.876479731302 -2.697926598388 -735.238859344393 -0.362379613091 -735.258117751454 -0.019258407061 -735.261130594163 -0.003012842710 -735.261668100073 -0.000537505909 -735.261673832996 -0.000005732923 -735.261676711974 -0.000002878978 -735.261785856947 -0.000109144973 -735.261786471829 -0.000000614883 -735.261786294408 0.000000177421 -735.261786552551 -0.000000258143 -735.261786556285 -0.000000003734 -735.261786556631 -0.000000000346 -735.261786556682 -0.000000000051 -735.261786556715 -0.000000000032 -735.261786557 19 7.313533809825e+02 -4.404024139358e+03 1.589402635049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239421. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.62D+02 1.54D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.63D+02 2.52D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.68D-01 4.88D-02. 120 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.77D-04 9.14D-04. 59 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.62D-08 7.58D-06. 5 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.01D-12 9.33D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.44D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.166 -0.114 197.149 -0.104 3.222 121.469 431.479 -12.781 356.751 -1.289 11.793 206.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3627.200S Sun Jan 7 16:37:32 2018 -18.73932 -9.97463 -9.92182 -9.91897 -9.91727 -9.91629 -9.91097 -9.91085 -9.90879 -9.90288 -9.90092 -9.89854 -9.89470 -9.89286 -9.88857 -9.88623 -9.88612 -9.88116 -0.93244 -0.80134 -0.76464 -0.73688 -0.72022 -0.68923 -0.65141 -0.64374 -0.62545 -0.61875 -0.59992 -0.58266 -0.55308 -0.53275 -0.51600 -0.48328 -0.45376 -0.44302 -0.42734 -0.42360 -0.40958 -0.39908 -0.38501 -0.38356 -0.37710 -0.37041 -0.36545 -0.36167 -0.35117 -0.34510 -0.34182 -0.33823 -0.33707 -0.33029 -0.32559 -0.32423 -0.31937 -0.31589 -0.30469 -0.29995 -0.29611 -0.28025 -0.27616 -0.26836 -0.26320 -0.21650 -0.20930 -0.18690 -0.07978 -0.03422 0.00563 0.06887 0.07781 0.08722 0.08805 0.10016 0.10188 0.10758 0.11107 0.11338 0.11676 0.12024 0.13060 0.13343 0.13546 0.14445 0.14963 0.15405 0.16052 0.16403 0.17005 0.17259 0.17837 0.18159 0.18421 0.18790 0.19200 0.19437 0.20056 0.20907 0.21556 0.22078 0.22248 0.23159 0.24415 0.24935 0.25045 0.26220 0.26518 0.26938 0.27558 0.27596 0.28686 0.29327 0.29703 0.30011 0.30582 0.31053 0.32295 0.32588 0.33134 0.34204 0.34601 0.35284 0.36421 0.36779 0.37246 0.38071 0.38785 0.39188 0.40304 0.40499 0.40895 0.41712 0.42663 0.43474 0.43788 0.44550 0.45391 0.46811 0.47647 0.48227 0.48745 0.49346 0.51091 0.52036 0.52734 0.54009 0.54961 0.56667 0.57648 0.58520 0.58849 0.61476 0.63212 0.64535 0.65337 0.65629 0.66928 0.70217 0.70849 0.76133 0.78887 0.80348 0.82131 0.85482 0.88102 0.88927 0.90369 0.91373 0.93186 0.93898 0.94811 0.96619 0.96891 0.99297 1.01265 1.02415 1.05160 1.06688 1.08485 1.08569 1.09346 1.10559 1.10900 1.11323 1.12259 1.14452 1.15205 1.15680 1.16429 1.17561 1.18769 1.20345 1.22334 1.22854 1.24212 1.26887 1.29138 1.31073 1.31867 1.34149 1.35246 1.44325 1.45031 1.46921 1.50087 1.73367 22.32600 22.53803 22.56201 22.59253 22.60115 22.62268 22.62907 22.63748 22.65147 22.66072 22.67227 22.69747 22.70845 22.72963 22.74536 22.78342 22.87227 41.57550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.217246 0.159202 -0.181035 -0.474299 0.169486 0.416058 -0.480453 0.087506 -0.740122 -0.743988 -0.023770 -0.536729 -0.695792 -0.747466 0.379470 -0.527494 0.005167 -0.807194 0.215353 0.203790 0.208995 0.204179 0.213919 0.224094 0.214928 0.214548 0.226595 0.214376 0.228731 0.235103 0.237576 0.236811 0.220613 0.219946 0.227840 0.250252 0.249588 0.215603 0.246414 0.249443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C C C C C C C C C -0.217246 0.159202 0.034318 -0.061514 0.169486 0.416058 -0.062355 0.087506 -0.086553 -0.074286 -0.023770 -0.064049 -0.458981 -0.079066 0.379470 -0.027654 0.005167 -0.095733 0.00000 -1.63103455e+00 7.13915235e-01 1.01727147e-01 2.38166391e+02 -1.14395935e-01 1.97148871e+02 -1.04423730e-01 3.22151454e+00 1.21468585e+02 -13.2330 -7.0754 -0.0009 -0.0008 -0.0006 5.7537 45.8827 67.5494 73.9627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.8192 67.5068 73.9309 85.1113 104.5344 128.8629 170.3686 182.8729 199.9479 214.7785 225.5316 233.6038 245.8758 250.7662 276.4506 299.1101 320.5751 347.6102 377.8457 402.9069 429.5268 449.1690 490.0099 513.0164 519.7936 526.9116 539.8838 579.5852 622.8586 662.3576 662.9844 697.9594 740.1947 761.0082 794.1616 841.5432 859.4808 895.6880 904.8657 910.2094 929.9237 944.7293 965.8342 973.0587 990.7189 996.3115 1004.8244 1009.1753 1026.0026 1037.9638 1045.0111 1055.0147 1083.7860 1122.4586 1133.7154 1152.3105 1172.0787 1198.6347 1202.4370 1207.9060 1218.3005 1243.2818 1252.2910 1270.0848 1271.3924 1301.8251 1307.7679 1323.3547 1342.0985 1354.2405 1373.0563 1376.9255 1382.8446 1388.3602 1395.6536 1405.3776 1434.8267 1453.4854 1454.5281 1458.4588 1462.7347 1464.9404 1468.5328 1469.5151 1474.4951 1476.8291 1484.0077 1486.3864 1489.5883 1572.7380 1608.3511 1617.2849 2963.9162 2973.0840 2976.0116 2977.8105 2980.9743 2985.8321 2986.9283 2989.2130 3015.3245 3029.3521 3032.6940 3040.5149 3066.7151 3067.6179 3071.9093 3072.0931 3073.0421 3078.2180 3080.6074 3084.2126 3087.3963 3125.6948 3.1433 3.6758 2.0289 2.9516 1.1162 2.4070 1.8071 1.7048 2.2196 1.5211 2.2064 2.9143 1.8368 1.3607 2.8684 3.0739 2.8314 2.5181 2.9218 2.8224 3.5969 2.8627 3.1496 3.6995 3.4221 2.6975 3.7078 3.6885 3.9540 5.9044 3.2599 2.4977 4.8922 2.4915 2.5251 2.1176 2.1584 1.6375 1.8464 2.9864 1.5062 1.6075 1.7887 3.6799 2.0966 1.9521 1.6760 1.4274 2.6886 1.6907 1.5858 1.7272 2.4342 1.6351 1.2251 2.1919 2.1441 1.4732 1.6103 2.1812 2.3644 1.7184 1.7286 1.7615 1.8506 1.3993 2.9252 1.9776 1.4499 1.5026 1.1889 4.9700 1.5556 1.8611 1.3010 1.2867 1.1119 1.0467 1.0778 1.1438 1.0648 1.2163 1.2080 1.2780 1.2440 1.1118 1.1645 1.1516 1.0744 8.6699 7.4902 10.8389 1.0791 1.0352 1.0425 1.0365 1.0537 1.0367 1.0609 1.0639 1.0621 1.0996 1.0999 1.1026 1.0995 1.0959 1.0995 1.1007 1.0993 1.0996 1.0989 1.0987 1.1013 1.0894 0.0039 0.0099 0.0065 0.0126 0.0072 0.0235 0.0309 0.0336 0.0523 0.0413 0.0661 0.0937 0.0654 0.0504 0.1292 0.1620 0.1714 0.1793 0.2458 0.2699 0.3910 0.3403 0.4456 0.5737 0.5448 0.4412 0.6367 0.7300 0.9038 1.5262 0.8442 0.7169 1.5792 0.8502 0.9383 0.8836 0.9394 0.7740 0.8907 1.4577 0.7674 0.8453 0.9831 2.0529 1.2125 1.1417 0.9970 0.8565 1.6676 1.0732 1.0203 1.1327 1.6846 1.2138 0.9278 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