Gaussian 09 GINC-KIMIK2024 CBGUSER 000263261 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:18,19,20,16,17,12,13,10,11,8,6,9,7,14,15,4,5,1,2,3/E:(1,2)(4,5)(14,15)(16,17)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38OOOO1O1C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s10;s11s12;s2s4s9;s3s5s9;s2;s3;s16;s17;s1;s8;s10;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22730.inp" -scrdir="/scratch/" chk=000263261.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 000263261 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 20 14 16 15 17 14 15 7 8 10 11 9 21 14 15 12 22 13 23 13 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 1.3724 1.4499 1.3719 1.4657 1.3806 1.4629 1.2117 1.2055 1.4221 1.4596 1.4026 1.401 1.3491 1.1088 1.4828 1.4851 1.3965 1.0982 1.3965 1.085 1.3988 1.0877 1.0911 1.5135 1.1044 1.1055 1.5146 1.1053 1.1048 1.099 1.1005 1.0958 1.0961 1.1022 1.0963 1.0991 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 15 7 7 8 1 1 6 6 6 9 8 8 14 6 6 12 7 7 13 10 10 13 11 11 12 2 2 4 3 3 5 2 2 2 18 18 26 3 3 3 19 19 28 16 16 16 30 30 31 17 17 17 33 33 34 1 1 1 36 36 37 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 16 17 8 10 10 6 11 11 9 21 21 14 15 15 12 22 22 13 23 23 13 24 24 12 25 25 4 9 9 5 9 9 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.3325 117.7748 117.8484 119.2322 117.7822 122.9437 112.9915 125.2446 121.7632 126.9113 114.3079 118.7705 118.4481 124.4464 117.0298 120.9126 119.092 119.9911 118.653 121.3091 120.0379 120.135 119.8473 120.0176 120.7433 119.4359 119.8205 122.268 110.7028 127.0184 122.2311 109.197 128.5672 109.5912 108.5705 100.4509 112.897 113.4099 111.1108 110.5532 100.6747 108.2446 113.3861 112.4788 110.7842 111.3835 111.2452 111.6083 106.9354 107.8462 107.601 112.0793 110.8855 111.3543 107.1981 107.8272 107.266 101.4696 110.3669 110.2283 111.0809 110.9482 112.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 7 7 7 16 16 14 14 14 17 17 15 15 15 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 21 21 8 8 15 15 8 8 14 14 6 6 22 22 7 7 23 23 10 10 24 24 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 7 7 20 20 20 14 14 16 16 16 15 15 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 11 36 37 38 4 9 18 26 27 5 9 19 28 29 1 11 1 11 9 21 9 21 12 22 12 22 13 23 13 23 14 15 14 15 2 4 2 4 3 5 3 5 13 24 13 24 12 25 12 25 11 25 11 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 179.9792 -0.3282 -179.8586 -62.0309 62.5247 3.8585 -177.2594 77.9164 -45.811 -162.4479 -4.6395 176.0846 75.7037 -164.1607 -47.9069 -1.368 178.9272 -179.0844 1.2108 141.1519 -37.6581 -41.2557 139.9343 -0.6815 178.5572 -178.3068 0.9319 179.4907 -0.4615 -0.8421 179.2057 177.9105 -5.3538 -3.3267 173.4089 -174.3369 4.4791 8.6849 -172.4991 84.453 -94.7635 -98.7691 82.0144 -0.1902 179.741 -179.4221 0.5091 -0.0706 -179.892 179.8822 0.0608 0.5836 -179.5957 -179.3475 0.4732 48.8823 -70.3186 169.4858 170.032 50.8311 -69.3645 -62.4575 178.3416 58.146 54.7863 -64.9688 175.6718 -57.4034 -177.1585 63.4821 175.9172 56.1621 -63.1973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10748 LenP2D= 33978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00272 0.00536 0.00613 0.00801 0.00925 0.01027 0.01116 0.01569 0.01778 0.01901 0.01976 0.02001 0.02061 0.02076 0.02098 0.02104 0.02116 0.02122 0.02128 0.02329 0.02430 0.02614 0.05074 0.05144 0.05513 0.05573 0.05655 0.05712 0.05818 0.05872 0.06051 0.06256 0.09941 0.10625 0.11600 0.11738 0.13751 0.13778 0.14973 0.15703 0.15862 0.15890 0.15999 0.16000 0.16000 0.16003 0.16004 0.16012 0.16022 0.16035 0.16179 0.16292 0.21134 0.21919 0.22029 0.22437 0.22979 0.23488 0.24164 0.24682 0.24868 0.24947 0.25012 0.25048 0.25079 0.25271 0.25489 0.27451 0.30873 0.30968 0.32434 0.32792 0.33085 0.33085 0.33191 0.33235 0.33462 0.33615 0.33779 0.33794 0.33819 0.34056 0.34144 0.34188 0.34288 0.34399 0.34666 0.34939 0.35126 0.35370 0.35597 0.36355 0.36507 0.38548 0.39859 0.40568 0.42141 0.44251 0.45309 0.45903 0.46591 0.49248 0.50123 0.50650 0.57527 0.86053 1.00597 RFO step: Lambda=-3.29477160D-08. 1 2 3 0.00230682 0.00000291 0.00000000 0.00000178 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.64312 2.76942 2.64423 2.82194 2.63940 2.83008 2.37520 2.36602 2.71728 2.76490 2.68885 2.67348 2.59509 2.07531 2.81642 2.84451 2.66068 2.06543 2.66794 2.06645 2.67151 2.06853 2.07051 2.89427 2.08684 2.08214 2.89430 2.08196 2.08624 2.08541 2.08370 2.09017 2.08680 2.08487 2.08998 2.07763 2.09196 2.09153 2.06654 2.03254 2.03141 2.06564 2.05138 2.16556 2.01691 2.15372 2.11249 2.26325 2.01539 2.00450 2.05183 2.19543 2.03249 2.12332 2.07694 2.08215 2.08858 2.10789 2.08671 2.08890 2.09557 2.09867 2.10156 2.08430 2.09730 2.15304 1.92775 2.20239 2.15684 1.93713 2.18906 1.93347 1.89336 1.80677 1.94369 1.95651 1.92462 1.93921 1.80395 1.89155 1.95571 1.94269 1.92523 1.93397 1.93334 1.91445 1.90115 1.89054 1.88931 1.93600 1.93494 1.91321 1.90749 1.88480 1.88603 1.83076 1.94292 1.93951 1.91642 1.91536 1.91715 3.12003 -0.03353 -3.11957 -1.04797 1.09502 0.02254 -3.11804 1.47682 -0.66166 -2.70607 -0.09052 3.03283 1.53246 -2.65013 -0.60722 -0.03126 3.12199 -3.13717 0.01608 2.84697 -0.28493 -0.33283 2.81846 -0.01627 3.08271 -3.11995 -0.02097 -3.13315 0.00467 -0.00415 3.13366 3.10843 -0.12557 -0.04281 3.00638 3.06310 -0.07744 0.00521 -3.13533 1.77345 -1.38680 -1.45964 1.66329 0.00447 3.13554 -3.09439 0.03669 -0.00825 3.14010 3.13708 0.00223 0.00817 -3.14022 -3.12289 0.01190 0.96056 -1.15157 3.04705 3.06947 0.95734 -1.12723 -1.04805 3.12300 1.03844 0.96330 -1.15932 3.04315 -1.04492 3.11564 1.03493 3.07315 0.95052 -1.13019 -0.00002 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00006 0.00005 -0.00001 0.00000 -0.00005 0.00002 -0.00005 0.00001 0.00007 0.00008 0.00002 0.00005 0.00004 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00008 0.00004 -0.00012 -0.00001 0.00004 -0.00003 -0.00026 0.00014 0.00012 0.00005 -0.00023 0.00018 0.00000 -0.00007 0.00006 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00007 -0.00016 0.00009 0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 0.00010 0.00001 -0.00001 -0.00005 0.00002 -0.00007 -0.00002 0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00009 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00013 0.00012 0.00012 0.00014 -0.00037 -0.00021 -0.00001 0.00000 0.00002 -0.00010 -0.00020 0.00086 0.00086 0.00077 -0.00013 -0.00006 -0.00002 0.00005 -0.00134 -0.00146 -0.00145 -0.00157 -0.00001 -0.00015 0.00010 -0.00004 0.00004 0.00001 -0.00003 -0.00007 -0.00027 -0.00014 -0.00015 -0.00002 -0.00093 -0.00077 -0.00102 -0.00086 0.00178 0.00167 0.00190 0.00179 -0.00003 -0.00009 0.00011 0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00005 0.00005 0.00010 0.00010 -0.00007 -0.00004 -0.00005 -0.00007 -0.00004 -0.00006 -0.00014 -0.00011 -0.00012 -0.00034 -0.00033 -0.00034 -0.00038 -0.00037 -0.00038 -0.00026 -0.00026 -0.00027 -0.00005 -0.00003 0.00008 -0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00007 0.00003 0.00005 0.00003 -0.00006 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00004 0.00000 0.00000 0.00003 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-0.00002 0.00001 0.00002 0.00010 0.00011 0.00042 0.00045 0.00051 0.00046 0.00049 0.00055 0.00037 0.00039 0.00045 -0.00011 -0.00020 -0.00022 -0.00009 -0.00018 -0.00020 0.00004 -0.00005 -0.00007 2.64307 2.76942 2.64432 2.82194 2.63938 2.83008 2.37521 2.36604 2.71724 2.76492 2.68880 2.67350 2.59505 2.07531 2.81640 2.84461 2.66069 2.06548 2.66794 2.06646 2.67154 2.06853 2.07051 2.89427 2.08685 2.08213 2.89428 2.08197 2.08626 2.08542 2.08373 2.09017 2.08681 2.08487 2.08997 2.07763 2.09198 2.09154 2.06655 2.03250 2.03139 2.06572 2.05143 2.16543 2.01688 2.15380 2.11245 2.26293 2.01556 2.00467 2.05191 2.19514 2.03271 2.12332 2.07687 2.08222 2.08860 2.10784 2.08675 2.08887 2.09559 2.09868 2.10156 2.08433 2.09728 2.15304 1.92775 2.20240 2.15691 1.93696 2.18916 1.93348 1.89340 1.80681 1.94367 1.95650 1.92456 1.93935 1.80388 1.89157 1.95567 1.94272 1.92513 1.93399 1.93330 1.91449 1.90113 1.89058 1.88926 1.93596 1.93505 1.91309 1.90753 1.88479 1.88606 1.83077 1.94295 1.93947 1.91641 1.91537 1.91715 3.11973 -0.03373 -3.11939 -1.04777 1.09521 0.02217 -3.11839 1.47723 -0.66125 -2.70563 -0.09038 3.03290 1.53286 -2.64976 -0.60697 -0.03126 3.12189 -3.13698 0.01618 2.84526 -0.28685 -0.33474 2.81634 -0.01641 3.08247 -3.11988 -0.02101 -3.13326 0.00452 -0.00416 3.13362 3.10805 -0.12579 -0.04298 3.00636 3.06208 -0.07844 0.00408 -3.13644 1.77588 -1.38444 -1.45706 1.66581 0.00455 3.13554 -3.09420 0.03679 -0.00830 3.14004 3.13707 0.00221 0.00818 -3.14020 -3.12280 0.01201 0.96098 -1.15112 3.04756 3.06993 0.95783 -1.12668 -1.04768 3.12340 1.03889 0.96319 -1.15953 3.04292 -1.04501 3.11546 1.03472 3.07319 0.95047 -1.13026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.009665 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 20 14 16 15 17 14 15 7 8 10 11 9 21 14 15 12 22 13 23 13 24 25 18 26 27 19 28 29 30 31 32 33 34 35 36 37 38 1.3987 1.4655 1.3993 1.4933 1.3967 1.4976 1.2569 1.252 1.4379 1.4631 1.4229 1.4147 1.3733 1.0982 1.4904 1.5052 1.408 1.093 1.4118 1.0935 1.4137 1.0946 1.0957 1.5316 1.1043 1.1018 1.5316 1.1017 1.104 1.1036 1.1026 1.1061 1.1043 1.1033 1.106 1.0994 1.107 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 14 15 7 7 8 1 1 6 6 6 9 8 8 14 6 6 12 7 7 13 10 10 13 11 11 12 2 2 4 3 3 5 2 2 2 18 18 26 3 3 3 19 19 28 16 16 16 30 30 31 17 17 17 33 33 34 1 1 1 36 36 37 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 16 17 8 10 10 6 11 11 9 21 21 14 15 15 12 22 22 13 23 23 13 24 24 12 25 25 4 9 9 5 9 9 18 26 27 26 27 27 19 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.4042 116.456 116.391 118.3526 117.5355 124.0776 115.5604 123.3992 121.0368 129.675 115.4736 114.8494 117.5611 125.7891 116.4533 121.6571 119.0001 119.2984 119.6669 120.7731 119.5597 119.685 120.0676 120.2447 120.4104 119.4217 120.1667 123.3602 110.4519 126.1879 123.5776 110.9896 125.4237 110.7797 108.4818 103.5203 111.365 112.0995 110.2726 111.1084 103.3586 108.3777 112.0542 111.3077 110.3074 110.8082 110.7721 109.6898 108.9278 108.3202 108.2496 110.9246 110.8642 109.6186 109.2911 107.9911 108.0617 104.8949 111.3211 111.126 109.8027 109.7422 109.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 7 7 7 16 16 14 14 14 17 17 15 15 15 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 21 21 8 8 15 15 8 8 14 14 6 6 22 22 7 7 23 23 10 10 24 24 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 7 7 20 20 20 14 14 16 16 16 15 15 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 11 36 37 38 4 9 18 26 27 5 9 19 28 29 1 11 1 11 9 21 9 21 12 22 12 22 13 23 13 23 14 15 14 15 2 4 2 4 3 5 3 5 13 24 13 24 12 25 12 25 11 25 11 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 178.7644 -1.9212 -178.7382 -60.0441 62.7401 1.2914 -178.6505 84.6154 -37.9101 -155.0465 -5.1863 173.7682 87.8038 -151.8413 -34.7911 -1.7912 178.8768 -179.7466 0.9214 163.1193 -16.3254 -19.0696 161.4857 -0.9322 176.6261 -178.7598 -1.2014 -179.5162 0.2675 -0.238 179.5456 178.0998 -7.1947 -2.4526 172.2528 175.5027 -4.4372 0.2985 -179.6413 101.6111 -79.4578 -83.6314 95.2997 0.2558 179.6535 -177.2954 2.1022 -0.4724 179.9142 179.7413 0.1279 0.4679 -179.9216 -178.9286 0.6818 55.0361 -65.9803 174.5829 175.8678 54.8514 -64.5854 -60.0488 178.9348 59.498 55.1931 -66.4244 174.3595 -59.8695 178.513 59.2968 176.0785 54.461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,16,17,12,13,10,11,8,6,9,7,14,15,4,5,1,2,3/E:(1,2)(4,5)(14,15)(16,17)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38OOOO1O1C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s10;s11s12;s2s4s9;s3s5s9;s2;s3;s16;s17;s1;s8;s10;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.968347 0.000000 5.564320 3.238992 0.000000 4.707520 2.263866 4.408827 0.000000 5.211115 3.179146 2.265984 4.404824 0.000000 2.330284 4.859116 3.468526 4.321673 3.761180 0.000000 1.372381 5.998157 4.848897 5.130720 4.789449 1.422051 0.000000 2.671064 3.591350 3.155746 2.864516 3.361343 1.459563 2.485914 0.000000 3.866499 2.349246 2.336625 2.414554 2.427123 2.513073 3.684474 1.349088 0.000000 3.618408 5.328473 3.036428 5.250485 3.850377 1.402604 2.418454 2.514798 3.136303 0.000000 2.462807 7.253708 5.658352 6.514839 5.667382 2.466308 1.401028 3.784900 4.911534 2.813894 0.000000 4.150817 6.699449 4.191445 6.599413 4.890401 2.435182 2.783557 3.789431 4.501448 1.396518 2.429897 0.000000 3.701337 7.540620 5.372392 7.134009 5.696106 2.819364 2.406162 4.277973 5.226676 2.422501 1.396547 1.398846 0.000000 4.718707 1.371894 3.285837 1.211653 3.279927 3.833951 4.862945 2.434020 1.482768 4.557175 6.186604 5.937953 6.626261 0.000000 4.783230 2.650303 1.380606 3.682281 1.205525 3.068247 4.307710 2.508369 1.485060 3.148025 5.287469 4.380875 5.301962 2.530894 0.000000 7.071272 1.465700 4.622731 2.716582 4.496423 6.207248 7.271387 4.851705 3.721651 6.752860 8.579583 8.134894 8.945786 2.429900 4.101121 0.000000 6.776107 4.217249 1.462930 5.745870 2.722334 4.636281 5.940991 4.541370 3.711350 3.923641 6.544340 4.771326 6.030038 4.573267 2.435817 5.473020 0.000000 7.217107 2.434452 5.583606 3.168048 4.846145 6.750478 7.620887 5.395168 4.355329 7.477184 8.952193 8.823382 9.476675 3.099505 4.750075 1.513488 6.402305 0.000000 6.716193 5.405864 2.447406 6.701633 3.081864 4.604315 5.707756 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5.614328 7.016648 6.564973 4.228775 7.411796 2.169429 8.338133 1.105967 9.923973 7.393907 4.106960 8.924901 5.121522 7.598185 8.027580 7.149831 2.531470 2.556962 7.947074 8.776842 9.223871 1.788033 1.788005 0.000000 2.045680 7.552721 7.938101 5.704979 7.436691 4.444297 3.328814 4.568936 5.801823 5.724421 3.946647 6.107349 5.352900 6.204718 7.028088 8.351962 9.292525 8.404393 9.531044 1.099434 3.836719 6.614546 3.648222 7.193157 6.031171 8.134795 9.364349 9.977014 9.578263 8.756883 7.502015 9.237987 9.371062 9.028355 10.615160 0.000000 2.133770 8.146395 7.863425 6.476934 7.636595 4.113264 2.779917 4.715975 6.080028 5.121033 2.863510 5.171491 4.207076 6.786793 7.153449 9.133891 9.155272 9.430458 9.151015 1.107019 4.242742 6.116695 2.359373 6.194738 4.723748 8.918290 10.055154 9.820756 9.606946 9.753526 8.648118 10.335597 8.815687 8.664811 10.220433 1.805244 0.000000 2.131181 8.044653 7.916785 6.591550 7.153185 4.134204 2.795644 4.747177 6.020455 5.149741 2.872911 5.196702 4.221640 6.777595 6.956522 9.058920 9.111519 9.112625 9.089797 1.106792 4.395942 6.162710 2.351360 6.225216 4.733382 9.027259 10.002168 9.922168 9.378484 9.269564 8.289134 10.052034 8.948885 8.430564 10.123326 1.804388 1.811723 0.000000 0.4152099 0.2213522 0.1522192 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= 230 230 230 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10613 LenP2D= 33329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -956.870371445929 -956.994530206595 -0.124158760666 -957.073628586114 -0.079098379519 -956.527476226076 0.546152360038 -957.235601142397 -0.708124916321 -957.274516262087 -0.038915119690 -957.277725447450 -0.003209185364 -957.277937001140 -0.000211553689 -957.277972223560 -0.000035222420 -957.277978081155 -0.000005857595 -957.277910212856 0.000067868299 -957.277910545774 -0.000000332917 -957.277910534344 0.000000011430 -957.277910717936 -0.000000183592 -957.277910732332 -0.000000014397 -957.277910732909 -0.000000000576 -957.277910733063 -0.000000000155 -957.277910733104 -0.000000000040 -957.277910733 18 9.538586433194e+02 -5.381901887894e+03 1.898829288250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04190562e-01 -4.10442169e-01 1.66790712e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003930654 0.009212917 -0.004727861 -0.000698783 -0.022975264 -0.002582898 -0.003239935 0.009407485 0.017873188 0.008555772 0.067775818 0.011879692 -0.004462137 -0.017428874 -0.067950867 0.000263662 -0.002901113 -0.000003610 -0.007389333 -0.001904555 0.004766687 0.017055526 0.014918512 0.005048129 -0.010733722 0.005789198 -0.002397684 -0.011365285 -0.008611166 0.004875116 0.003010971 0.005468748 -0.002449018 0.002000300 -0.008574119 0.003566372 0.009074986 -0.008665609 0.002262491 0.002981372 -0.046005005 -0.006023216 0.004238123 0.014315567 0.050422034 -0.007038182 -0.006771968 0.005343267 -0.007804178 -0.004030837 0.006426109 0.001757180 0.006836429 -0.008677308 0.006947380 -0.005484310 -0.008416384 -0.011801631 0.008515724 -0.002126891 -0.005698444 -0.005273843 -0.003732442 0.004284497 0.003327208 -0.000162087 0.004935240 0.002699833 -0.001980694 0.000341974 -0.004494228 0.002457489 0.002917399 -0.001503765 0.000213620 -0.002277176 0.001152179 -0.000887852 -0.003934175 0.006667095 -0.000712293 -0.001589294 -0.006178716 -0.004125449 0.000005335 -0.002870433 -0.000146486 -0.001002207 -0.004464484 -0.000958993 0.001036015 0.001754317 0.001730821 -0.006197945 0.002117197 0.000332859 0.002142495 0.000108624 0.005004961 -0.001200081 0.000384242 -0.000393612 -0.002958609 -0.005689701 0.000766424 0.007337026 0.003092497 -0.002479732 0.008132764 0.002167819 0.003466666 0.006303754 -0.001883418 -0.005500548 0.067950867 0.012729942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -957.296551278228 -957.296670632491 -0.000119354262 -957.296670423278 0.000000209213 -957.296760741337 -0.000090318059 -957.296759084454 0.000001656883 -957.296761252625 -0.000002168172 -957.296761226136 0.000000026490 -957.296761271413 -0.000000045277 -957.296761271474 -0.000000000061 -957.296761271658 -0.000000000184 -957.296761271662 -0.000000000004 -957.296761271697 -0.000000000035 -957.296761272 12 9.527446145159e+02 -5.309924441366e+03 1.863561316470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804417 -18.800195 -18.797645 -18.757787 -18.749951 -10.029527 -10.022896 -9.978144 -9.959701 -9.953341 -9.950719 -9.929281 -9.926799 -9.923843 -9.920679 -9.916627 -9.914955 -9.909969 -9.894587 -9.887243 -1.003766 -0.995484 -0.981537 -0.925070 -0.920420 -0.789718 -0.747691 -0.708348 -0.696282 -0.691849 -0.679678 -0.643578 -0.613801 -0.595161 -0.572073 -0.547247 -0.535199 -0.515251 -0.490915 -0.477692 -0.469145 -0.447349 -0.439391 -0.423113 -0.421141 -0.414832 -0.410784 -0.401502 -0.397088 -0.393857 -0.386087 -0.384351 -0.378738 -0.362772 -0.356504 -0.352037 -0.349142 -0.341522 -0.337775 -0.332550 -0.324000 -0.317415 -0.313358 -0.292482 -0.289152 -0.288087 -0.284264 -0.274546 -0.253401 -0.245578 -0.232285 -0.224116 -0.216346 -0.198005 -0.098654 -0.047200 -0.036058 -0.024199 0.026285 0.033913 0.057866 0.067460 0.081873 0.083813 0.096305 0.098723 0.103692 0.107133 0.111352 0.123422 0.138346 0.142344 0.145556 0.152669 0.161097 0.161458 0.162629 0.164787 0.171265 0.174169 0.183734 0.185448 0.192863 0.197526 0.200252 0.206115 0.213633 0.215871 0.222373 0.229800 0.239499 0.242338 0.247619 0.259105 0.261649 0.263010 0.267836 0.274316 0.279853 0.288434 0.290302 0.291211 0.305960 0.308786 0.315045 0.317590 0.320283 0.335560 0.338632 0.347956 0.356436 0.358249 0.365303 0.370183 0.378962 0.384616 0.390496 0.395751 0.406122 0.413895 0.416916 0.419789 0.429444 0.433058 0.440875 0.463865 0.466697 0.476730 0.480934 0.488758 0.500183 0.519497 0.534011 0.544052 0.560802 0.581857 0.585462 0.595444 0.618424 0.633593 0.649495 0.667829 0.676477 0.704793 0.735572 0.750600 0.765694 0.777878 0.790736 0.807098 0.814230 0.821597 0.832451 0.851476 0.861187 0.870564 0.881150 0.897013 0.899670 0.904508 0.919812 0.954376 0.966971 0.980545 0.985570 0.994712 1.013176 1.030331 1.039063 1.043839 1.058235 1.073795 1.084698 1.088805 1.091436 1.098523 1.107517 1.120286 1.123971 1.147275 1.178127 1.189561 1.205086 1.247002 1.271621 1.288728 1.300961 1.351532 1.400200 1.449046 1.495594 1.676951 1.695912 1.763727 1.771953 1.777890 22.275455 22.444392 22.490015 22.497355 22.503088 22.534463 22.565030 22.582524 22.600820 22.614755 22.620245 22.667934 22.698554 22.772206 22.785570 41.520858 41.531527 41.543137 41.547760 41.565504 29.116292 29.115621 29.115585 29.116793 29.117167 15.955370 15.956150 15.955622 15.958288 15.959628 15.959617 15.952304 15.953549 15.953321 15.955783 15.954217 15.953703 15.955347 15.956834 15.956823 2.455828 2.509144 2.537537 2.818401 2.805950 1.552722 1.615869 1.581763 1.549859 1.667372 1.614155 1.659225 1.609857 1.657699 1.548304 1.534252 1.546236 1.644471 1.424852 1.618145 1.549007 1.409129 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1.767688 2.126380 2.214385 2.789580 2.287549 2.573672 2.700060 2.156037 2.245775 2.308246 2.458659 2.702437 2.610437 2.438475 2.713018 2.691238 2.700089 2.614565 2.694705 2.728643 2.954584 2.850077 2.847146 2.743349 2.686458 2.731475 2.821401 2.879954 2.896892 2.879477 2.873654 2.955000 2.891066 2.771629 2.751578 2.553975 2.662822 2.637182 2.725310 2.589962 2.581227 2.735956 2.657280 2.705901 2.754153 2.758765 2.769586 2.824534 2.840098 3.006311 2.980319 2.938718 2.902782 2.868887 3.291053 2.935262 3.095220 2.956020 5.038704 5.229142 5.228063 5.374759 5.377759 57.410007 57.407170 57.407102 57.405862 57.390796 57.405598 57.402656 57.403353 57.393264 57.380918 57.380811 57.396340 57.398752 57.399780 57.383111 105.849544 105.845786 105.843157 105.841858 105.840278 9.527446145159D+02 PT4889S Tue Mar 6 19:30:29 2018 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 O O O O O C C C C C C C C C C C C C C C H H H H H H 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S 1.13231 0.85938 0.94358 0.90126 1.13620 1.00725 1.29067 0.33084 0.20829 0.46356 1.13240 0.85927 0.95033 0.90415 0.98028 1.18446 1.24900 0.16457 0.38641 0.46588 1.13244 0.85923 0.95382 0.90104 1.20300 1.04891 1.15356 0.41793 0.25072 0.33180 1.13253 0.85917 0.97494 0.85505 1.28738 1.04584 1.04425 0.44955 0.21824 0.38599 1.13255 0.85912 0.97820 0.86081 1.04685 1.23589 1.08818 0.38242 0.37784 0.24821 1.17430 0.81385 0.75063 0.45470 0.89577 0.91175 0.81531 -0.13874 -0.17801 0.21055 1.17447 0.81381 0.77366 0.36293 0.96532 0.75984 0.79800 -0.02804 -0.01236 0.19169 1.17441 0.81382 0.75592 0.62675 0.91241 0.97744 0.70486 -0.00865 0.17461 0.20795 1.17428 0.81385 0.74882 0.43896 0.91785 0.86851 0.83508 -0.03776 -0.15541 0.22695 1.17439 0.81389 0.75566 0.57107 0.94955 0.90517 0.75332 0.11655 0.04225 0.21970 1.17430 0.81411 0.74535 0.53704 0.91647 0.91775 0.80800 0.13056 0.05687 0.27566 1.17437 0.81414 0.75060 0.53407 0.90769 0.93069 0.78084 -0.02021 0.16109 0.24526 1.17443 0.81410 0.75641 0.54471 0.94045 0.90786 0.74751 0.09617 0.02372 0.22481 1.17460 0.81382 0.80151 0.25450 0.83847 0.87092 0.74202 0.09090 0.07785 0.17014 1.17461 0.81368 0.79625 0.34891 0.73935 0.88668 0.81405 0.17524 0.08893 0.07018 1.17445 0.81418 0.75137 0.60313 0.75068 0.88593 0.93629 0.09729 0.13851 0.10676 1.17444 0.81420 0.75122 0.60490 0.89528 0.69068 0.98764 0.12087 0.03670 0.18137 1.17423 0.81440 0.72778 0.67510 0.92950 0.92238 0.86624 0.22174 0.21104 0.12448 1.17423 0.81440 0.72726 0.67853 0.89168 0.89138 0.93545 0.16517 0.16416 0.22900 1.17435 0.81431 0.74889 0.68905 0.79539 0.87594 0.96287 0.11456 0.17634 0.18251 0.50399 0.20025 0.51722 0.22516 0.51551 0.24136 0.51537 0.25309 0.51562 0.25540 0.51035 0.25622 0.51616 0.26362 0.51594 0.25946 0.51025 0.25375 0.50822 0.26028 0.50822 0.23968 0.50733 0.27869 0.50873 0.26789 0.50832 0.24154 0.50703 0.27335 0.51228 0.23586 0.51127 0.26495 0.51137 0.26345 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273340 -0.276748 -0.252456 -0.252930 -0.210069 0.289871 0.200694 -0.339506 0.168874 -0.301558 -0.376119 -0.278534 -0.230157 0.165264 0.092131 -0.258594 -0.257307 -0.666892 -0.671251 -0.534208 0.295757 0.257620 0.243139 0.231539 0.228981 0.233436 0.220215 0.224604 0.236002 0.231506 0.252098 0.213979 0.223374 0.250144 0.219625 0.251859 0.223777 0.225184 0.00000 8.64486988e-01 -3.65467444e-01 3.74200700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1973 -0.9289 0.9511 2.5682 -82.1992 -105.2385 -124.6947 9.7102 -0.8491 -9.0062 21.8449 -1.1944 -20.6506 9.7102 -0.8491 -9.0062 96.8397 -51.2687 37.2539 57.2813 42.2116 -3.3792 29.7503 7.6094 17.5842 5.8957 -4894.9408 -2777.6016 -507.3584 -15.6739 -215.0396 208.4849 182.2860 -264.5846 248.8090 -1217.4602 -1077.7239 -582.3356 3.8076 -96.9235 -8.4819 0 -957.2967613 3.077E-9 1.444E-5 16.2411764,-0.8879839,-15.3531925,7.2192981,-0.6312641,-6.6958892 C01[X(C15H18O5)] 0.864487 -0.3654674 0.3742007 @ 0.000007521 -0.000021901 0.000002697 -0.000047156 -0.000030902 -0.000016482 -0.000032314 0.000037726 0.000004789 -0.000009110 -0.000004844 0.000003712 -0.000000834 -0.000007115 -0.000016343 0.000000446 -0.000020617 0.000001573 -0.000012198 0.000038118 -0.000019437 -0.000005964 0.000004621 -0.000007894 -0.000009546 0.000027192 0.000007404 0.000006152 0.000012620 0.000005036 0.000001062 -0.000019827 0.000005870 -0.000006777 -0.000004899 -0.000001099 0.000011233 0.000016600 0.000001803 0.000065659 0.000034993 0.000004957 0.000019310 -0.000042699 0.000015243 0.000014190 -0.000008370 0.000004107 0.000045519 -0.000014634 -0.000006861 -0.000012504 -0.000017857 -0.000003890 0.000008533 -0.000000900 -0.000012699 -0.000011329 0.000003595 0.000001797 -0.000003116 0.000000646 0.000005561 -0.000004241 0.000004082 0.000001941 -0.000000533 0.000008617 -0.000002569 0.000001413 0.000001984 0.000001890 -0.000000259 0.000001165 0.000000269 -0.000011867 0.000000381 -0.000000937 -0.000000319 -0.000000910 0.000000944 0.000000891 0.000005756 0.000003290 -0.000008987 -0.000003934 0.000003022 -0.000001865 -0.000002903 -0.000001266 0.000003229 -0.000002057 -0.000002451 0.000002649 0.000005922 -0.000000152 -0.000002498 -0.000002745 0.000009517 0.000001239 -0.000004275 0.000006059 -0.000006026 0.000002304 0.000005883 -0.000002282 0.000001953 -0.000001387 0.000001659 0.000003897 -0.000000240 -0.000000985 -0.000000784 -0.000003659 260.15749999999986 AuxInfo=1/0/N:18,19,20,16,17,12,13,10,11,8,6,9,7,14,15,4,5,1,2,3/E:(1,2)(4,5)(14,15)(16,17)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38OOOO1O1C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s10;s11s12;s2s4s9;s3s5s9;s2;s3;s16;s17;s1;s8;s10;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000263261 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:18,19,20,16,17,12,13,10,11,8,6,9,7,14,15,4,5,1,2,3/E:(1,2)(4,5)(14,15)(16,17)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38OOOO1O1C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s10;s11s12;s2s4s9;s3s5s9;s2;s3;s16;s17;s1;s8;s10;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23611.inp" -scrdir="/scratch/" chk=000263261-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 000263261 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000135 0.000039 0.086544 0.028067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1536.3217338679 236 552 236 74 74 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 38 38 38 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,16,17,12,13,10,11,8,6,9,7,14,15,4,5,1,2,3/E:(1,2)(4,5)(14,15)(16,17)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38OOOO1O1C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s10;s11s12;s2s4s9;s3s5s9;s2;s3;s16;s17;s1;s8;s10;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126379 0.000000 6.021555 3.080348 0.000000 4.658959 2.339231 4.351637 0.000000 5.607488 3.287790 2.335116 4.560659 0.000000 2.399881 4.939461 3.880350 4.328639 3.731937 0.000000 1.398678 6.105653 5.316950 5.083417 4.987763 1.437923 0.000000 2.736644 3.635953 3.378548 2.876363 3.327373 1.463120 2.491299 0.000000 4.063962 2.374149 2.392224 2.452166 2.453190 2.567509 3.796725 1.373262 0.000000 3.695081 5.427510 3.515955 5.328539 3.572824 1.422878 2.446205 2.549171 3.161167 0.000000 2.477154 7.383167 6.196092 6.485035 5.851895 2.483312 1.414743 3.800069 5.027477 2.825646 0.000000 4.224586 6.826021 4.733193 6.673985 4.697204 2.471812 2.827688 3.833961 4.560327 1.407973 2.452014 0.000000 3.748009 7.685920 5.949280 7.164275 5.723240 2.854915 2.443750 4.316717 5.329061 2.439759 1.411812 1.413705 0.000000 4.808747 1.399265 3.197030 1.256899 3.384262 3.869082 4.904901 2.449709 1.490384 4.621179 6.244245 6.017942 6.707357 0.000000 5.158838 2.650120 1.396712 3.742590 1.252046 3.192444 4.572783 2.563068 1.505249 3.144431 5.561419 4.453981 5.506453 2.546713 0.000000 7.175964 1.493306 4.446556 2.770765 4.674880 6.286496 7.350772 4.898773 3.762195 6.878197 8.685522 8.282583 9.089089 2.459619 4.136431 0.000000 7.332041 4.053611 1.497616 5.714497 2.773040 5.076953 6.501633 4.769528 3.780396 4.411734 7.211615 5.394861 6.734564 4.508968 2.460324 5.274473 0.000000 7.446256 2.489684 5.511881 3.327986 5.113912 6.863872 7.779993 5.486148 4.474587 7.582845 9.129079 8.955459 9.646188 3.218551 4.882018 1.531581 6.284540 0.000000 7.498254 5.392449 2.498148 6.793943 3.340765 5.115798 6.442419 5.244781 4.575241 4.083286 6.861159 4.707875 6.111456 5.615031 3.255602 6.708687 1.531596 7.652071 0.000000 1.465513 7.510819 7.475276 5.877287 6.989739 3.750453 2.460517 4.199958 5.519311 4.906003 2.876902 5.131196 4.288320 6.176008 6.608984 8.475301 8.767550 8.637919 8.852809 0.000000 2.325592 3.912795 4.291867 2.450884 4.257872 2.174612 2.651760 1.098206 2.087927 3.472118 4.057222 4.632213 4.860137 2.545632 3.502394 4.935988 5.735122 5.416031 6.304567 3.690871 0.000000 4.569783 4.918692 2.569375 5.239662 2.996552 2.174193 3.438667 2.784452 2.906453 1.092978 3.917810 2.164051 3.426481 4.348579 2.481567 6.393318 3.349418 7.216912 3.039418 5.873059 3.829187 0.000000 2.753629 8.283576 7.265730 7.195467 6.847568 3.477119 2.186398 4.676651 5.962866 3.919097 1.093517 3.438437 2.170769 7.086691 6.588812 9.527533 8.300882 9.890088 7.943698 2.553807 4.748336 5.011159 0.000000 5.318955 7.382467 4.941281 7.487177 5.031859 3.459213 3.922243 4.719718 5.250002 2.173687 3.443810 1.094618 2.180745 6.723936 4.871809 8.862086 5.320205 9.599242 4.356409 6.202507 5.596621 2.491508 4.341100 0.000000 4.641564 8.758656 6.895304 8.256036 6.656488 3.950574 3.433990 5.412221 6.410868 3.434367 2.171048 2.180778 1.095665 7.799989 6.510049 10.172590 7.564324 10.723728 6.781758 4.935399 5.932662 4.332769 2.489507 2.515674 0.000000 7.093909 2.120137 4.874711 2.457666 5.400021 6.406024 7.382088 4.973683 4.015273 7.105520 8.748301 8.509800 9.240716 2.584733 4.671100 1.104309 5.859938 2.190336 7.266764 8.334570 4.824584 6.691528 9.543293 9.144669 10.331921 0.000000 8.084687 2.052632 4.514913 3.765454 4.951492 6.965400 8.133568 5.650135 4.402587 7.378416 9.419543 8.768330 9.694138 3.284467 4.460926 1.101818 5.071807 2.197610 6.579672 9.428671 5.820624 6.754123 10.317072 9.237443 10.759228 1.810160 0.000000 8.047506 4.310650 2.054040 6.023561 3.764356 5.832482 7.262939 5.424584 4.392315 5.204641 8.002531 6.186228 7.532013 4.890176 3.272656 5.338542 1.101726 6.509963 2.196990 9.491231 6.306720 4.131531 9.091107 6.077736 8.355060 5.832499 4.967273 0.000000 7.670641 3.891907 2.122308 5.820241 2.459160 5.521766 6.923981 5.105707 3.990619 4.974228 7.686836 5.982137 7.274931 4.572434 2.567826 5.024590 1.103992 5.841193 2.189390 9.106025 6.044959 3.988147 8.757461 5.950106 8.116591 5.783887 4.763001 1.810206 0.000000 7.693602 2.716961 5.439199 3.997633 4.687415 6.950307 7.912221 5.680391 4.598777 7.549894 9.197106 8.880937 9.622195 3.605549 4.718264 2.182753 6.019857 1.103552 7.337481 8.909632 5.773118 7.140860 9.986090 9.461713 10.672249 3.106113 2.553747 6.342655 5.408695 0.000000 6.721370 2.802634 5.778013 2.853790 5.219338 6.459754 7.212118 5.077044 4.291792 7.347790 8.582753 8.691684 9.236210 3.037951 4.971675 2.181615 6.726745 1.102649 7.996202 7.818891 4.836906 7.138801 9.260423 9.433247 10.312457 2.511002 3.109987 7.058047 6.355894 1.795295 0.000000 8.407723 3.442859 6.463856 4.144619 6.176002 7.921987 8.811085 6.519728 5.525762 8.657523 10.176906 10.038012 10.723525 4.199639 5.934927 2.170408 7.170806 1.106071 8.590176 9.549840 6.376372 8.275234 10.915371 10.679046 11.805124 2.557946 2.534591 7.289470 6.708659 1.791246 1.789717 0.000000 7.334054 5.800421 2.729195 6.924258 4.012492 4.942660 6.214638 5.213970 4.737277 3.810064 6.538381 4.309785 5.717243 5.838142 3.655559 7.132076 2.184790 8.190888 1.104287 8.647250 6.243432 2.796105 7.610989 3.884450 6.341432 7.545328 7.054538 2.554055 3.107117 8.001514 8.473553 9.131385 0.000000 7.004168 5.519159 2.816604 6.793445 2.875050 4.662467 5.906586 4.956747 4.426999 3.588896 6.242955 4.111044 5.470314 5.617210 3.094761 6.913203 2.183254 7.685103 1.103263 8.309562 6.050580 2.680095 7.302751 3.776425 6.116352 7.525504 6.912095 3.110840 2.509353 7.293977 7.924323 8.684093 1.800451 0.000000 8.581607 6.187281 3.449463 7.767911 4.159453 6.199877 7.504407 6.335461 5.609278 5.122344 7.854286 5.614328 7.016648 6.564972 4.228774 7.411795 2.169429 8.338133 1.105966 9.923972 7.393906 4.106960 8.924901 5.121523 7.598186 8.027579 7.149831 2.531470 2.556961 7.947073 8.776842 9.223870 1.788033 1.788004 0.000000 2.045681 7.552722 7.938102 5.704978 7.436691 4.444297 3.328815 4.568936 5.801823 5.724421 3.946648 6.107350 5.352900 6.204718 7.028088 8.351963 9.292525 8.404394 9.531044 1.099434 3.836719 6.614546 3.648222 7.193158 6.031171 8.134795 9.364349 9.977014 9.578263 8.756883 7.502015 9.237986 9.371061 9.028355 10.615160 0.000000 2.133770 8.146396 7.863426 6.476933 7.636594 4.113264 2.779918 4.715975 6.080028 5.121033 2.863509 5.171491 4.207076 6.786793 7.153449 9.133892 9.155272 9.430459 9.151015 1.107020 4.242742 6.116695 2.359373 6.194738 4.723747 8.918291 10.055154 9.820756 9.606945 9.753527 8.648119 10.335597 8.815686 8.664811 10.220433 1.805245 0.000000 2.131180 8.044654 7.916785 6.591549 7.153184 4.134203 2.795644 4.747177 6.020455 5.149741 2.872911 5.196702 4.221640 6.777596 6.956522 9.058921 9.111519 9.112626 9.089797 1.106791 4.395942 6.162710 2.351360 6.225216 4.733382 9.027259 10.002168 9.922168 9.378484 9.269565 8.289134 10.052034 8.948884 8.430564 10.123325 1.804389 1.811722 0.000000 C15H18O5 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,16,17,12,13,10,11,8,6,9,7,14,15,4,5,1,2,3/E:(1,2)(4,5)(14,15)(16,17)(19,20)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:38OOOO1O1C3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s6;s7;s10;s11s12;s2s4s9;s3s5s9;s2;s3;s16;s17;s1;s8;s10;s11;s12;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4152099 0.2213522 0.1522192 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= 12246 NPrTT= 62602 LenC2= 10613 LenP2D= 33329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -956.891757432125 -956.998178805831 -0.106421373706 -957.032886029290 -0.034707223459 -956.591999532792 0.440886496498 -957.271467704388 -0.679468171596 -957.291216480172 -0.019748775784 -957.296282941531 -0.005066461359 -957.296638614443 -0.000355672913 -957.296699173479 -0.000060559036 -957.296711126806 -0.000011953327 -957.296765960906 -0.000054834100 -957.296765826855 0.000000134050 -957.296766296149 -0.000000469294 -957.296766330063 -0.000000033914 -957.296766397652 -0.000000067589 -957.296766399101 -0.000000001449 -957.296766399270 -0.000000000169 -957.296766399290 -0.000000000020 -957.296766399311 -0.000000000020 -957.296766399 19 9.527447500558e+02 -5.309924796489e+03 1.863561546166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 7.75D+02 2.24D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.80D+02 4.12D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.29D-01 6.11D-02. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.10D-04 1.25D-03. 77 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.19D-08 1.63D-05. 10 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 4.03D-12 2.19D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.488 8.021 209.253 5.517 1.698 108.858 506.322 17.558 381.611 15.873 17.192 203.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2974.300S Tue Mar 6 19:43:02 2018 -18.80441 -18.80021 -18.79765 -18.75780 -18.74995 -10.02954 -10.02290 -9.97813 -9.95970 -9.95335 -9.95072 -9.92927 -9.92679 -9.92384 -9.92067 -9.91661 -9.91494 -9.90996 -9.89458 -9.88724 -1.00377 -0.99549 -0.98153 -0.92508 -0.92042 -0.78971 -0.74769 -0.70835 -0.69628 -0.69185 -0.67967 -0.64357 -0.61380 -0.59516 -0.57207 -0.54724 -0.53520 -0.51525 -0.49091 -0.47769 -0.46914 -0.44735 -0.43939 -0.42311 -0.42114 -0.41483 -0.41078 -0.40150 -0.39709 -0.39386 -0.38609 -0.38435 -0.37874 -0.36277 -0.35650 -0.35203 -0.34914 -0.34152 -0.33777 -0.33255 -0.32400 -0.31741 -0.31336 -0.29248 -0.28915 -0.28808 -0.28426 -0.27454 -0.25340 -0.24558 -0.23229 -0.22411 -0.21635 -0.19800 -0.09865 -0.04720 -0.03606 -0.02419 0.02629 0.03392 0.05787 0.06746 0.08188 0.08382 0.09631 0.09873 0.10369 0.10714 0.11136 0.12343 0.13835 0.14234 0.14556 0.15267 0.16110 0.16146 0.16263 0.16479 0.17127 0.17417 0.18374 0.18545 0.19286 0.19752 0.20025 0.20612 0.21363 0.21588 0.22239 0.22982 0.23950 0.24235 0.24763 0.25911 0.26166 0.26304 0.26786 0.27432 0.27993 0.28845 0.29031 0.29121 0.30597 0.30879 0.31505 0.31760 0.32030 0.33558 0.33867 0.34798 0.35645 0.35824 0.36534 0.37019 0.37898 0.38462 0.39052 0.39579 0.40614 0.41389 0.41695 0.41980 0.42948 0.43310 0.44089 0.46388 0.46671 0.47673 0.48094 0.48879 0.50020 0.51948 0.53400 0.54409 0.56079 0.58184 0.58547 0.59546 0.61844 0.63359 0.64955 0.66783 0.67647 0.70477 0.73558 0.75058 0.76569 0.77788 0.79073 0.80711 0.81424 0.82158 0.83245 0.85149 0.86120 0.87057 0.88117 0.89701 0.89964 0.90450 0.91982 0.95438 0.96697 0.98059 0.98558 0.99472 1.01317 1.03033 1.03907 1.04384 1.05823 1.07380 1.08470 1.08880 1.09145 1.09854 1.10752 1.12030 1.12398 1.14728 1.17814 1.18957 1.20508 1.24701 1.27164 1.28874 1.30097 1.35153 1.40021 1.44905 1.49561 1.67696 1.69586 1.76371 1.77196 1.77789 22.27546 22.44440 22.49001 22.49736 22.50310 22.53447 22.56503 22.58253 22.60083 22.61475 22.62024 22.66795 22.69856 22.77222 22.78558 41.52086 41.53152 41.54313 41.54777 41.56550 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273363 -0.276735 -0.252420 -0.252869 -0.209979 0.290059 0.200697 -0.339484 0.169037 -0.301641 -0.376141 -0.278534 -0.230171 0.165079 0.091914 -0.258506 -0.257303 -0.666902 -0.671266 -0.534165 0.295736 0.257597 0.243101 0.231530 0.228969 0.233433 0.220194 0.224605 0.236025 0.231503 0.252087 0.213975 0.223379 0.250170 0.219619 0.251834 0.223763 0.225174 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 19 20 O O O O O C C C C C C C C C C C C C C C -0.273363 -0.276735 -0.252420 -0.252869 -0.209979 0.290059 0.200697 -0.043748 0.169037 -0.044044 -0.133041 -0.047004 -0.001202 0.165079 0.091914 0.195121 0.203327 0.030664 0.021901 0.166607 0.00000 8.86864692e-01 4.28717973e-01 -2.25440707e-01 2.85488168e+02 8.02059594e+00 2.09252816e+02 5.51749266e+00 1.69770497e+00 1.08857788e+02 -4.8531 0.0008 0.0009 0.0010 3.2246 6.2082 15.9635 33.3856 43.8521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6719 33.3231 43.8218 47.8478 60.6284 78.8887 85.4662 89.8842 97.2982 106.5023 140.8525 157.3908 157.9119 206.8980 216.7122 219.1549 238.3022 259.5094 282.9095 301.8527 309.0511 327.8548 351.8344 421.8021 435.9789 452.5275 471.9654 524.5379 536.5051 575.9323 577.7528 599.7412 662.3604 707.5733 737.5021 742.2504 749.8926 757.5218 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