Gaussian 09 GINC-KIMIK2020 CBGUSER 000243759 EM64L-G09RevD.01 20-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 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,17,18,19,20,15,13,16,21,12,10,8,14,7,11,9,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s3s9;s5s7;s8;s4s11s13;s10s12;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s4;s13;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31295.inp" -scrdir="/scratch/" chk=000243759.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 000243759 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 16 16 16 16 16 12 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 15.9949146 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 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 0 0 0 0 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 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 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 12 13 13 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 8 10 9 22 11 23 14 24 12 21 40 8 9 12 13 11 15 16 14 15 14 25 26 17 18 19 27 20 28 21 29 21 30 31 32 33 34 35 36 37 38 39 1.3918 1.3967 1.3493 1.4532 1.3829 1.4561 1.3593 1.4537 1.2184 1.3681 0.9912 1.4147 1.4228 1.4731 1.392 1.4246 1.3429 1.4659 1.4125 1.4741 1.4053 1.084 1.09 1.4061 1.4118 1.394 1.0929 1.3881 1.094 1.4042 1.0856 1.4082 1.0887 1.0968 1.0916 1.1002 1.095 1.0944 1.0914 1.0935 1.0937 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 14 21 8 8 9 1 1 7 2 2 7 1 1 15 3 3 9 5 5 7 8 8 14 4 4 11 10 10 12 10 10 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 22 23 24 40 9 12 12 7 13 13 7 11 11 15 16 16 9 14 14 7 15 15 14 25 25 11 13 13 12 26 26 17 18 18 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.9016 122.4317 113.4589 117.8071 112.5166 115.5755 117.6512 126.6454 122.9433 111.5386 125.5139 130.1058 109.5996 120.2944 121.3643 109.2868 129.3452 120.4925 118.5005 120.6742 125.0216 120.0282 114.927 117.4384 119.9427 122.6186 114.477 125.436 120.0775 122.6559 122.4098 114.9296 119.8761 120.1444 119.9795 120.4497 119.9602 119.5894 120.5301 119.2614 120.2085 118.381 120.4872 121.1318 118.3495 121.9962 119.6543 122.5778 115.1143 122.3079 101.0343 111.4544 108.8219 111.7976 112.1239 111.1754 101.6996 109.6425 110.2391 111.396 111.498 111.9036 110.33 110.2795 101.2808 112.1873 111.2238 111.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 22 22 9 9 9 23 23 11 11 11 24 24 14 14 14 40 40 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 2 2 7 7 1 1 16 16 1 1 15 15 3 3 9 9 5 5 7 7 8 8 25 25 10 10 18 18 10 10 17 17 16 16 27 27 16 16 28 28 17 17 29 29 18 18 30 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 10 10 9 9 22 22 22 11 11 23 23 23 14 14 24 24 24 21 21 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 13 15 16 7 11 31 32 33 9 14 34 35 36 11 13 37 38 39 19 20 1 13 1 13 2 11 2 11 5 15 5 15 14 25 14 25 3 14 3 14 12 26 12 26 17 18 17 18 4 13 4 13 10 26 10 26 4 11 4 11 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 6 20 6 20 6 19 6 19 -0.627 -179.9266 5.117 -175.52 14.9446 -165.2262 159.3465 40.4569 -82.4991 -78.5994 107.9797 -178.5335 63.4658 -60.1596 177.0088 -1.8616 62.5297 -61.9588 -179.5935 -0.1598 179.9089 174.3675 -6.4328 -9.4681 169.7316 -173.885 6.3014 10.3502 -169.4635 -163.8388 14.3983 11.8483 -169.9146 -179.3218 0.8657 1.4003 -178.4123 5.2765 178.5535 -174.8748 -1.5978 0.9788 -179.8491 -178.2437 0.9284 -149.107 30.8667 30.1897 -149.8366 -9.2662 169.6703 177.3253 -3.7382 167.5798 -11.6494 -10.7527 170.018 -177.3486 3.8394 2.4586 -176.3534 -179.5073 0.7872 0.5189 -179.1866 179.4606 -0.5567 -0.5658 179.417 -0.1673 179.9463 179.5393 -0.3471 0.2567 -179.7449 -179.7259 0.2726 179.9283 -0.1454 -0.1861 179.7402 -179.9682 0.1003 0.0333 -179.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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= 15576 NPrTT= 80752 LenC2= 12771 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.96D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00142 0.00533 0.00675 0.00984 0.01245 0.01617 0.01707 0.01747 0.01807 0.01911 0.01927 0.01960 0.01991 0.01995 0.02023 0.02046 0.02057 0.02064 0.02086 0.02094 0.02101 0.02115 0.02118 0.02150 0.02189 0.02222 0.02328 0.03141 0.03434 0.04736 0.09922 0.10036 0.10514 0.10607 0.10677 0.10778 0.15309 0.15571 0.15870 0.15991 0.15997 0.16000 0.16000 0.16001 0.16003 0.16005 0.16012 0.16053 0.16103 0.16133 0.16293 0.17099 0.21918 0.22019 0.22957 0.23099 0.23646 0.24147 0.24681 0.24828 0.24877 0.24978 0.24983 0.25003 0.25022 0.25057 0.25693 0.26311 0.26988 0.30506 0.32970 0.33026 0.33806 0.33832 0.34188 0.34263 0.34371 0.34389 0.34405 0.34503 0.34519 0.34622 0.34860 0.34952 0.35269 0.35400 0.35621 0.36183 0.36695 0.37804 0.37921 0.38428 0.40446 0.40892 0.41613 0.42850 0.43758 0.44154 0.44507 0.44768 0.45191 0.45591 0.45892 0.46255 0.47456 0.48870 0.49291 0.50506 0.51457 0.52585 0.54608 0.74931 0.83474 RFO step: Lambda=-4.81804519D-08. 1 2 3 0.00120037 0.00000136 0.00000000 0.00000116 0.00000012 0.00000012 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 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 2.66577 2.65009 2.64276 2.80095 2.64414 2.79883 2.62844 2.77315 2.42037 2.64695 1.87012 2.69213 2.72258 2.81472 2.65686 2.68147 2.60078 2.78613 2.70826 2.76913 2.66202 2.06304 2.06315 2.68709 2.69254 2.65677 2.06778 2.65374 2.06493 2.67961 2.07381 2.67279 2.06664 2.07985 2.08996 2.08210 2.07959 2.08423 2.09149 2.09212 2.09150 2.07724 2.09467 2.05457 2.02635 2.04780 1.94267 2.02606 2.06731 2.18852 2.13649 1.98322 2.16343 2.16527 2.00199 2.11427 2.09194 1.96088 2.23036 2.12985 2.05503 2.09495 2.17457 2.09775 2.01086 2.07388 2.06787 2.14125 2.01942 2.17048 2.09326 2.16374 2.10252 2.01690 2.11370 2.10582 2.06367 2.11264 2.10049 2.07005 2.11529 2.07752 2.09037 2.08922 2.09205 2.10192 2.08814 2.11969 2.07536 2.14609 2.03968 2.09742 1.82649 1.91725 1.91323 1.92095 1.92492 1.95660 1.83297 1.92729 1.92120 1.93187 1.91677 1.93148 1.94117 1.93930 1.83122 1.91668 1.91680 1.91705 0.05077 -3.08132 -0.01097 3.12832 1.19597 -2.00697 2.96677 0.90516 -1.25212 -1.19726 2.03235 3.11584 1.03266 -1.10509 3.09807 -0.03566 1.09119 -1.04981 -3.12057 0.00090 -3.14141 3.13985 -0.01224 -0.05339 3.07771 3.10594 0.02946 0.02005 -3.05642 -3.11931 0.01807 -0.03462 3.10276 3.11666 -0.00472 -0.01527 -3.13665 0.12974 -3.10183 -3.07122 -0.01961 -0.02443 3.12594 3.11985 -0.01296 3.11198 -0.02939 -0.03214 3.10969 -0.08776 3.04634 3.14001 -0.00907 -3.12545 0.00775 0.02016 -3.12983 -3.12382 0.02594 -0.00334 -3.13676 3.13986 -0.00427 -0.00196 3.13710 -3.14064 0.00077 0.00117 -3.14060 0.00125 3.14130 -3.13785 0.00220 0.00031 3.14137 -3.14110 -0.00004 3.14114 0.00028 0.00110 -3.13975 3.14123 -0.00106 0.00016 3.14105 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00005 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00004 0.00019 -0.00005 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00019 -0.00014 -0.00001 -0.00002 -0.00002 -0.00003 -0.00006 0.00002 -0.00011 -0.00003 0.00009 0.00001 0.00009 0.00002 2.66574 2.65011 2.64268 2.80072 2.64414 2.79880 2.62848 2.77319 2.42034 2.64699 1.87012 2.69210 2.72259 2.81475 2.65690 2.68143 2.60078 2.78611 2.70825 2.76915 2.66198 2.06305 2.06315 2.68710 2.69252 2.65677 2.06777 2.65374 2.06494 2.67961 2.07381 2.67278 2.06664 2.07985 2.08997 2.08213 2.07959 2.08426 2.09148 2.09211 2.09149 2.07724 2.09465 2.05472 2.02620 2.04779 1.94262 2.02606 2.06735 2.18850 2.13652 1.98320 2.16342 2.16522 2.00202 2.11427 2.09197 1.96080 2.23041 2.12964 2.05523 2.09497 2.17459 2.09777 2.01082 2.07389 2.06786 2.14126 2.01938 2.17053 2.09325 2.16375 2.10250 2.01691 2.11373 2.10578 2.06367 2.11263 2.10050 2.07005 2.11529 2.07752 2.09038 2.08921 2.09205 2.10193 2.08813 2.11969 2.07536 2.14608 2.03967 2.09743 1.82661 1.91729 1.91331 1.92084 1.92478 1.95664 1.83308 1.92732 1.92115 1.93167 1.91677 1.93160 1.94115 1.93928 1.83122 1.91670 1.91683 1.91705 0.04982 -3.08209 -0.01065 3.12863 1.19785 -2.00539 2.96707 0.90551 -1.25189 -1.19856 2.03089 3.11399 1.03098 -1.10691 3.09846 -0.03524 1.09073 -1.05026 -3.12100 0.00153 -3.14086 3.14026 -0.01202 -0.05263 3.07827 3.10508 0.02892 0.01882 -3.05734 -3.11962 0.01808 -0.03455 3.10314 3.11660 -0.00487 -0.01514 -3.13661 0.13039 -3.10101 -3.07086 -0.01908 -0.02396 3.12630 3.12034 -0.01258 3.11294 -0.02839 -0.03120 3.11066 -0.08775 3.04632 3.13988 -0.00923 -3.12577 0.00754 0.01953 -3.13034 -3.12402 0.02578 -0.00344 -3.13683 3.13993 -0.00404 -0.00192 3.13729 -3.14069 0.00073 0.00116 -3.14060 0.00121 3.14130 -3.13804 0.00205 0.00030 3.14136 -3.14112 -0.00007 3.14107 0.00030 0.00099 -3.13978 3.14132 -0.00105 0.00025 3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.006478 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267216e-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 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 10 11 12 13 13 15 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 8 10 9 22 11 23 14 24 12 21 40 8 9 12 13 11 15 16 14 15 14 25 26 17 18 19 27 20 28 21 29 21 30 31 32 33 34 35 36 37 38 39 1.4107 1.4024 1.3985 1.4822 1.3992 1.4811 1.3909 1.4675 1.2808 1.4007 0.9896 1.4246 1.4407 1.4895 1.406 1.419 1.3763 1.4744 1.4332 1.4654 1.4087 1.0917 1.0918 1.4219 1.4248 1.4059 1.0942 1.4043 1.0927 1.418 1.0974 1.4144 1.0936 1.1006 1.106 1.1018 1.1005 1.1029 1.1068 1.1071 1.1068 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 14 21 8 8 9 1 1 7 2 2 7 1 1 15 3 3 9 5 5 7 8 8 14 4 4 11 10 10 12 10 10 17 16 16 19 16 16 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 22 23 24 40 9 12 12 7 13 13 7 11 11 15 16 16 9 14 14 7 15 15 14 25 25 11 13 13 12 26 26 17 18 18 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.0159 117.7182 116.1016 117.3301 111.3066 116.0845 118.4484 125.3931 122.4118 113.6303 123.9555 124.0608 114.7054 121.139 119.8595 112.3503 127.79 122.0314 117.7445 120.0317 124.5936 120.1921 115.2138 118.8246 118.4803 122.6844 115.7043 124.3594 119.9347 123.973 120.4655 115.5597 121.1061 120.6545 118.2394 121.0452 120.3493 118.6054 121.1974 119.0331 119.7695 119.7032 119.8657 120.431 119.6416 121.4491 118.9092 122.9619 116.865 120.1731 104.6502 109.8505 109.6203 110.0625 110.29 112.1049 105.0217 110.4257 110.0766 110.688 109.8229 110.6657 111.221 111.1135 104.9212 109.8179 109.8246 109.8391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 22 22 9 9 9 23 23 11 11 11 24 24 14 14 14 40 40 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 2 2 7 7 1 1 16 16 1 1 15 15 3 3 9 9 5 5 7 7 8 8 25 25 10 10 18 18 10 10 17 17 16 16 27 27 16 16 28 28 17 17 29 29 18 18 30 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 10 10 9 9 22 22 22 11 11 23 23 23 14 14 24 24 24 21 21 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 13 15 16 7 11 31 32 33 9 14 34 35 36 11 13 37 38 39 19 20 1 13 1 13 2 11 2 11 5 15 5 15 14 25 14 25 3 14 3 14 12 26 12 26 17 18 17 18 4 13 4 13 10 26 10 26 4 11 4 11 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 6 20 6 20 6 19 6 2.9091 -176.5468 -0.6287 179.2396 68.5238 -114.9909 169.9836 51.8618 -71.7411 -68.5978 116.4452 178.5248 59.1673 -63.317 177.5065 -2.0433 62.5204 -60.1497 -178.7956 0.0516 -179.9895 179.8999 -0.7011 -3.0592 176.3399 177.9572 1.6881 1.149 -175.1201 -178.7231 1.0354 -1.9836 177.775 178.5712 -0.2706 -0.875 -179.7168 7.4338 -177.7218 -175.968 -1.1236 -1.3999 179.1033 178.7543 -0.7426 178.3031 -1.6836 -1.8414 178.1718 -5.0286 174.5426 179.9093 -0.5195 -179.0751 0.4442 1.1548 -179.3259 -178.9819 1.4862 -0.1914 -179.7233 179.9007 -0.2446 -0.1122 179.7424 -179.9456 0.0443 0.0672 -179.9429 0.0717 179.983 -179.7855 0.1258 0.0179 179.9875 -179.9719 -0.0024 179.9739 0.0163 0.0631 -179.8945 179.9793 -0.0605 0.009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 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1.418974 5.115082 0.000000 2.893479 3.087261 5.067920 5.754992 1.280806 8.093246 1.489487 2.503946 2.603854 2.509051 3.887497 0.000000 2.357252 4.240037 3.715314 2.476018 4.939299 8.486022 2.498740 1.405951 2.846299 3.662742 2.460318 3.827094 0.000000 3.661666 3.702189 2.424621 1.390913 5.244974 9.887554 2.881370 2.422979 2.470417 4.851773 1.433150 4.366013 1.408680 0.000000 2.404707 4.533292 6.272365 6.468782 2.382328 6.664082 2.495087 2.793423 3.865296 1.376275 4.975191 1.465363 4.191369 5.104335 0.000000 2.390157 6.763899 7.882780 7.206583 4.942037 4.241308 4.341456 3.715403 5.769326 1.474357 6.487826 3.907239 4.735239 6.049313 2.560201 0.000000 3.720386 7.565938 9.008878 8.550454 5.296545 3.744105 5.308935 4.944271 6.747204 2.522265 7.631801 4.519896 6.076350 7.339841 3.055294 1.421947 0.000000 2.735279 7.620353 8.307147 7.163489 6.165791 3.690403 5.117652 4.140278 6.465529 2.519127 6.920651 5.021599 4.796682 6.197288 3.823229 1.424829 2.443221 0.000000 4.849860 8.960676 10.307548 9.648118 6.688711 2.476685 6.661707 6.168942 8.102322 3.813913 8.918384 5.924385 7.184250 8.510188 4.460194 2.461797 1.405903 2.821615 0.000000 4.138919 9.006025 9.696266 8.436485 7.398812 2.398532 6.508957 5.541830 7.867380 3.812036 8.314147 6.316849 6.134034 7.541308 5.019964 2.464764 2.825512 1.404299 2.455040 0.000000 5.015721 9.605276 10.615657 9.597269 7.623589 1.400707 7.175199 6.417794 8.593811 4.316218 9.218995 6.697547 7.208057 8.597625 5.276306 2.841877 2.441905 2.436633 1.417990 1.414379 0.000000 5.601833 1.482201 3.718146 5.776898 2.940987 11.329603 3.221709 4.516997 2.465957 5.717434 3.464119 3.409000 5.149393 4.723328 4.812018 7.145885 7.798091 8.108559 9.189727 9.454888 9.939180 0.000000 6.472774 2.979341 1.481078 3.689314 5.745277 12.772423 4.497859 5.088725 3.147645 7.250090 2.444368 5.602350 4.729081 3.502566 6.881710 8.657058 9.709898 9.162911 11.032869 10.551423 11.413825 4.115486 0.000000 5.038448 6.095076 4.154373 1.467487 7.603926 10.478111 5.168728 4.268376 4.910980 6.422511 3.734551 6.605001 2.863495 2.441803 7.053058 7.277223 8.683749 6.944584 9.626399 8.083756 9.360088 7.074636 5.114386 0.000000 2.514113 5.331548 4.618504 2.792662 5.844361 8.053864 3.463486 2.152301 3.937001 3.915151 3.468647 4.654867 1.091716 2.199355 4.738750 4.694258 6.103314 4.428979 7.053164 5.658966 6.863881 6.213014 5.634678 2.583609 0.000000 3.399991 5.211256 7.205370 7.546482 2.583429 6.534594 3.471318 3.884897 4.754103 2.147038 5.957481 2.172502 5.282444 6.175100 1.091772 2.842147 2.792294 4.246919 4.149838 5.245034 5.205489 5.322635 7.729441 8.143222 5.805934 0.000000 4.123531 7.251036 8.990815 8.859451 4.709198 4.627042 5.214727 5.148674 6.613796 2.754942 7.657036 4.164429 6.417137 7.569544 2.755235 2.188967 1.094220 3.443107 2.155676 3.919591 3.425767 7.368747 9.610635 9.160824 6.617576 2.128147 0.000000 2.350853 7.326371 7.668572 6.275448 6.295675 4.562597 4.835383 3.645390 6.065784 2.724884 6.314208 5.061782 4.022395 5.428893 4.100831 2.176089 3.432466 1.092714 3.914322 2.165611 3.427245 7.919149 8.575806 5.938987 3.493701 4.753274 4.347897 0.000000 5.834956 9.653856 11.179967 10.658829 7.184621 2.745496 7.464951 7.104289 8.898814 4.692708 9.803752 6.573723 8.186695 9.483184 5.120996 3.452771 2.171975 3.919027 1.097415 3.451403 2.188920 9.796847 11.860584 10.688228 8.108959 4.602444 2.476283 5.011731 0.000000 4.782056 9.745554 10.184382 8.667430 8.340239 2.592544 7.238530 6.137252 8.534706 4.701375 8.831605 7.205739 6.517506 7.916888 5.979869 3.462661 3.918928 2.184171 3.437944 1.093618 2.166097 10.250660 11.076401 8.132585 5.879252 6.286188 5.012878 2.517479 4.344448 0.000000 6.638043 2.057533 4.145871 6.494545 3.622967 12.320253 4.207577 5.531147 3.328053 6.712673 4.189761 4.308089 6.109875 5.549303 5.726143 8.140164 8.727947 9.142745 10.124972 10.485337 10.929410 1.100609 4.229768 7.864143 7.189285 6.139280 8.227052 8.969832 10.682842 11.298538 0.000000 5.694791 2.129162 3.546258 5.489184 3.706069 11.486020 3.499097 4.585632 2.704681 5.961947 3.397466 3.926772 5.041756 4.548899 5.229028 7.357555 8.095985 8.207017 9.454730 9.549363 10.112069 1.105957 4.258629 6.743857 6.054790 5.826959 7.757579 7.939161 10.110151 10.283591 1.808205 0.000000 5.303430 2.123115 4.606883 6.383989 2.127220 10.637689 3.093819 4.439336 2.840393 5.163409 4.083412 2.809218 5.333642 5.191136 4.111614 6.529316 7.027549 7.611793 8.410587 8.905966 9.259998 1.101800 5.033434 7.581879 6.355309 4.464855 6.504579 7.562600 8.942632 9.770605 1.807299 1.831445 0.000000 7.474184 3.775505 2.061433 4.249925 6.653495 13.806117 5.488556 6.074916 4.090747 8.277852 3.324479 6.584706 5.628478 4.313839 7.897715 9.689754 10.749656 10.175177 12.076678 11.564810 12.448730 4.675110 1.100469 5.637950 6.490402 8.734977 10.641289 9.557857 12.905777 12.066135 4.616265 4.691010 5.689670 0.000000 6.445075 2.323285 2.133123 4.494001 5.038392 12.647490 4.239357 5.097822 2.906837 7.024597 2.733898 5.105747 5.041034 4.003502 6.463550 8.466536 9.398756 9.129868 10.758243 10.522136 11.267835 3.460728 1.102927 5.927793 6.036654 7.205834 9.183369 8.661332 11.514944 11.140200 3.433971 3.852358 4.331673 1.812473 0.000000 6.448030 3.659867 2.131650 3.511800 6.150462 12.631980 4.742524 5.133083 3.574074 7.290317 2.760428 5.884335 4.649406 3.476279 7.043400 8.630548 9.724894 9.039305 11.000705 10.395821 11.304172 4.966644 1.106767 4.806155 5.443652 7.917361 9.697181 8.408500 11.856210 10.865144 5.148284 5.185238 5.779597 1.806107 1.817409 0.000000 4.786452 6.396301 4.717104 2.134323 7.640374 9.937032 5.225475 4.197663 5.156966 6.156657 4.119707 6.581480 2.853886 2.774736 6.885309 6.901228 8.307178 6.480399 9.185376 7.564521 8.857027 7.493277 5.497141 1.107102 2.366007 7.955250 8.841552 5.463027 10.253983 7.570761 8.299916 7.300377 7.910719 6.138951 6.233203 5.011936 0.000000 4.797794 6.362586 4.632950 2.132739 7.643369 10.000185 5.203711 4.188907 5.116786 6.186388 4.082048 6.586042 2.846335 2.756201 6.913918 6.944125 8.351713 6.531859 9.237801 7.623089 8.915582 7.166676 5.789159 1.106773 2.386232 7.995883 8.879606 5.513518 10.306327 7.633184 8.038441 6.724846 7.592583 6.315545 6.535635 5.634565 1.811480 0.000000 6.137346 6.805163 4.548919 2.047567 8.552930 11.485470 6.148230 5.333044 5.731664 7.519651 4.437837 7.609337 3.934687 3.314704 8.123302 8.370319 9.779195 7.999196 10.705778 9.099695 10.400475 7.782858 5.401033 1.099227 3.676849 9.213838 10.259523 6.973886 11.772426 9.087020 8.491673 7.403118 8.387848 5.740052 6.336745 5.053280 1.805385 1.805276 0.000000 6.983115 11.430185 12.572005 11.581788 9.233280 0.989623 9.055425 8.376506 10.488276 6.179191 11.174555 8.434242 9.194787 10.582573 6.976135 4.721189 3.939906 4.418847 2.545915 3.244364 1.987130 11.685632 13.343716 11.311824 8.838996 6.693347 4.649285 5.373689 2.392217 3.566403 12.643431 11.888499 10.925040 14.386944 13.149139 13.233693 10.784056 10.846625 12.338094 0.000000 0.4605306 0.1133816 0.0924468 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= 259 259 259 259 259 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 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= 15576 NPrTT= 80752 LenC2= 12675 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1144.99369049888 -1145.04610681986 -0.052416320983 -1144.94790449977 0.098202320088 -1145.04975192740 -0.101847427629 -1145.30396166478 -0.254209737385 -1145.32984609667 -0.025884431886 -1145.34430971899 -0.014463622323 -1145.34601865935 -0.001708940351 -1145.34634857986 -0.000329920514 -1145.34638272354 -0.000034143686 -1145.34638496112 -0.000002237572 -1145.34641855037 -0.000033589258 -1145.34641885771 -0.000000307337 -1145.34641888044 -0.000000022730 -1145.34641910625 -0.000000225805 -1145.34641912294 -0.000000016697 -1145.34641912418 -0.000000001238 -1145.34641912441 -0.000000000227 -1145.34641912442 -0.000000000010 -1145.34641912442 -0.000000000005 -1145.34641912 20 1.141404031844e+03 -6.650626323966e+03 2.377638417112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46800285e+00 -6.87463289e-01 5.54455217e-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 8 8 8 8 8 6 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 0.004493821 0.004745374 -0.000556628 -0.007828690 0.015388269 0.000012148 0.000917954 -0.005423497 -0.006148487 -0.011595145 -0.010275265 0.001112827 -0.023844202 0.078202279 0.016510146 0.028973798 -0.005582160 0.000505949 0.003022529 0.000938261 -0.002167408 0.000949395 -0.011714742 0.000148828 -0.006002650 -0.026756048 0.008174123 0.016843005 -0.026944562 0.001263032 0.014045839 0.003198113 -0.004970842 0.036268660 -0.063881177 -0.007254759 -0.009137704 -0.002779682 0.000131595 0.005814547 0.011824322 -0.001875029 -0.012906508 0.021721499 -0.002108924 -0.006647120 0.008080885 0.000457107 -0.002272740 0.008783031 0.001247759 -0.009285487 -0.006104525 -0.002447344 -0.001172651 -0.000122731 -0.000639924 0.001327302 -0.000480041 0.000239314 -0.003856835 -0.002309801 -0.001778405 -0.017888207 0.010032261 0.002037140 -0.009639698 0.000363732 -0.009389109 -0.014934397 -0.000637377 -0.000473044 0.004137966 -0.002734623 0.000939803 0.003142033 -0.000297471 0.000481155 -0.000922573 0.000773700 0.001014583 0.000189488 0.000561549 0.000183715 0.005859106 0.004017945 0.002873178 0.002028060 -0.001986824 -0.000912333 -0.000265778 0.006548858 -0.005345271 0.004089925 0.001605618 -0.004948577 0.000092019 0.002141278 -0.007086936 -0.007370761 0.002586425 0.006212914 -0.001572320 0.006213136 0.003511373 -0.000444035 -0.003730773 0.008992036 0.005980772 -0.002975429 0.005800329 0.005977868 -0.004454932 -0.004183621 0.004670931 -0.007007836 0.001274605 -0.001237516 -0.001527039 -0.000837020 0.078202279 0.012578403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.37177197879 -1145.37182139926 -0.000049420470 -1145.37182695514 -0.000005555883 -1145.37182447096 0.000002484180 -1145.37182768252 -0.000003211558 -1145.37182762440 0.000000058120 -1145.37182773288 -0.000000108487 -1145.37182773727 -0.000000004382 -1145.37182773735 -0.000000000081 -1145.37182773744 -0.000000000096 -1145.37182773744 0.000000000004 -1145.37182774 11 1.140058088753e+03 -6.590801164753e+03 2.348505796819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.837031 -18.811839 -18.806609 -18.775328 -18.772634 -18.726707 -9.995039 -9.989886 -9.988672 -9.983244 -9.978777 -9.973570 -9.963426 -9.960188 -9.935917 -9.930782 -9.929334 -9.928916 -9.928382 -9.925273 -9.924432 -9.920576 -9.919081 -9.910521 -1.022398 -0.990206 -0.987306 -0.960737 -0.938623 -0.919303 -0.803523 -0.789413 -0.745001 -0.717557 -0.700477 -0.692169 -0.685842 -0.655199 -0.634969 -0.624432 -0.595835 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22.566883 22.576648 22.599519 22.678339 22.688421 22.693633 22.712619 22.742274 22.772380 22.793863 41.499024 41.506717 41.555828 41.562037 41.575960 41.599487 29.114878 29.116793 29.116026 29.117072 29.117270 29.117372 15.954863 15.954232 15.957182 15.955409 15.955864 15.955546 15.954502 15.958048 15.953632 15.954418 15.958555 15.954419 15.952116 15.958384 15.954468 15.954318 15.952179 15.951686 2.546784 2.586332 2.508152 2.463263 2.624600 2.612185 1.568204 1.656567 1.767991 1.762375 1.624686 1.785329 1.752794 1.680076 1.673067 1.660757 1.720483 1.637151 1.685226 1.755491 1.768514 1.493198 1.570707 1.650759 1.543331 1.636384 1.583323 1.662517 1.605862 1.285749 1.568496 1.333087 1.382329 1.318014 1.251997 1.345772 1.343436 1.301944 1.348787 1.400728 1.455699 1.355593 1.638935 2.128001 1.290314 1.920330 1.522041 2.022131 1.544262 1.848580 2.075115 1.785809 2.014008 1.685412 1.140877 1.949292 2.201276 2.113550 1.852279 1.675207 2.108714 2.345938 1.877585 1.597972 1.532695 1.763274 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2.653949 2.489228 2.913257 2.689427 2.787547 2.643388 2.910231 2.800288 2.918674 2.848217 2.752968 2.732707 2.775014 2.910148 2.810151 2.890526 2.773224 2.606530 2.752413 2.821658 2.787019 2.766851 2.688736 2.748605 2.661453 2.925945 2.967536 2.740245 2.854250 2.705964 2.823935 2.741773 2.913160 2.995387 2.953292 2.951158 2.837230 3.014827 2.939216 3.116633 2.977094 5.255139 5.057793 5.296440 5.412700 5.444442 5.456117 57.410538 57.407085 57.407467 57.391151 57.409308 57.393949 57.392423 57.406278 57.408681 57.400531 57.407619 57.399570 57.396727 57.395358 57.401953 57.390041 57.383689 57.386586 105.845765 105.845251 105.841414 105.842183 105.841018 105.841292 1.140058088753D+03 PT8956S 2018-01-20T10:13:31.000+01:00 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 O O O O O C 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 -0.284348 -0.243151 -0.246190 -0.213391 -0.234159 -0.417325 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0.89213 0.90048 0.90215 0.90625 0.92076 0.93047 0.94776 0.96460 0.98190 0.98432 0.99866 1.00871 1.02169 1.03044 1.04000 1.04346 1.06152 1.06679 1.07425 1.09267 1.09639 1.10294 1.11790 1.13357 1.13707 1.15772 1.17397 1.18794 1.19446 1.20569 1.21821 1.22486 1.25276 1.26762 1.30029 1.32135 1.39338 1.43639 1.47959 1.67078 1.70484 1.72387 1.76040 1.80304 1.82375 22.22692 22.38289 22.46816 22.50458 22.52138 22.53492 22.53952 22.55249 22.56688 22.57665 22.59952 22.67834 22.68842 22.69363 22.71262 22.74227 22.77238 22.79386 41.49902 41.50672 41.55583 41.56204 41.57596 41.59949 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 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0.26099 0.51072 0.23396 0.51440 0.25943 0.51291 0.27455 0.50404 0.21579 0.51436 0.25758 0.50807 0.22981 0.51327 0.27125 0.51161 0.26522 0.51131 0.26250 0.51227 0.23593 0.48330 0.15681 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 O O O O O C 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 -0.299872 -0.291836 -0.259248 -0.216333 -0.267635 -0.421191 0.155531 0.230081 0.127430 0.250887 0.012715 0.156687 -0.589420 0.241065 -0.440339 0.351344 -0.354233 -0.339081 -0.397926 -0.346632 0.283579 -0.516780 -0.519476 -0.535443 0.275117 0.244720 0.232272 0.266826 0.226264 0.255322 0.226167 0.212539 0.280165 0.228068 0.262120 0.215481 0.223172 0.226196 0.251801 0.359895 0.00000 1.43688346e+00 -1.15974742e+00 -1.93705123e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6522 -2.9478 -0.0492 4.6937 -114.3654 -130.6161 -140.6550 15.5710 -2.0968 -4.5156 14.1801 -2.0706 -12.1095 15.5710 -2.0968 -4.5156 209.7688 -113.5035 -2.2417 -8.8524 129.5819 33.5011 -18.7742 3.8559 -15.5601 18.5368 -9110.9916 -2579.7214 -278.5146 542.8563 -171.7978 185.6678 24.8440 -28.1536 55.3906 -2194.8162 -1943.9325 -514.5390 -23.6181 41.2264 -14.3634 0 -1145.3718277 6.729E-9 1.421E-5 10.5425349,-1.5394442,-9.0030907,11.5766735,-1.5589023,-3.3572592 C01 [X(C18H16O6)] 1.4368835 -1.1597474 -0.0193705 @ -0.000002168 0.000001361 0.000013196 0.000029941 0.000005576 -0.000028289 -0.000014607 0.000008008 -0.000012658 -0.000018995 -0.000006002 -0.000006760 0.000002159 0.000039253 0.000005162 0.000008000 -0.000009607 -0.000012293 0.000015982 -0.000000388 -0.000007487 0.000011146 0.000005981 -0.000010859 -0.000058867 0.000013024 -0.000017470 0.000006087 -0.000012996 -0.000003698 0.000017959 -0.000007638 0.000007347 0.000039083 -0.000052388 0.000020882 -0.000004834 -0.000000693 0.000002877 0.000029919 0.000026502 0.000016653 -0.000026283 0.000023888 -0.000015743 -0.000008558 -0.000005924 0.000005541 0.000005630 -0.000001221 -0.000008646 -0.000000458 0.000004079 0.000002206 -0.000003376 -0.000001278 -0.000005867 0.000002950 -0.000000142 0.000002188 -0.000008084 -0.000004848 0.000007070 -0.000004665 -0.000051110 0.000023211 0.000020840 -0.000010897 0.000005179 -0.000000084 0.000001765 0.000011203 -0.000004850 -0.000003135 0.000001039 0.000008630 -0.000006473 -0.000007217 0.000003947 -0.000003053 0.000002101 -0.000002950 -0.000004592 0.000001274 0.000001155 -0.000002838 -0.000001443 -0.000003294 -0.000003824 0.000003619 -0.000001843 0.000008886 -0.000013957 -0.000012559 0.000000626 0.000001378 -0.000003427 0.000017362 0.000007930 -0.000004141 0.000019793 0.000002305 -0.000006227 0.000012629 -0.000002579 -0.000003441 -0.000001821 -0.000004085 -0.000000550 0.000003747 0.000002533 -0.000003251 -0.000000836 0.000002194 -0.000002748 0.000001810 0.000004085 -0.000003167 -0.000002586 0.000007880 312.1889999999998 AuxInfo=1/0/N:24,23,22,17,18,19,20,15,13,16,21,12,10,8,14,7,11,9,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s3s9;s5s7;s8;s4s11s13;s10s12;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s4;s13;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243759 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,23,22,17,18,19,20,15,13,16,21,12,10,8,14,7,11,9,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s3s9;s5s7;s8;s4s11s13;s10s12;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s4;s13;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32345.inp" -scrdir="/scratch/" chk=000243759-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 000243759 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 16 16 16 16 16 12 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 15.9949146 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 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 0 0 0 0 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 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| 0.000078 0.000019 0.091471 0.019568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.594713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.8654808835 272 640 272 86 86 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 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,17,18,19,20,15,13,16,21,12,10,8,14,7,11,9,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s3s9;s5s7;s8;s4s11s13;s10s12;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s4;s13;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.980751 0.000000 5.603088 2.751501 0.000000 4.832963 4.760333 2.690069 0.000000 4.172362 2.932846 5.417554 6.601780 0.000000 6.361955 11.005171 11.964384 10.824255 8.996526 0.000000 2.484722 2.507665 3.780413 4.269368 2.454645 8.568705 0.000000 1.410663 3.750603 4.197888 3.729551 3.701911 7.770724 1.424614 0.000000 3.754261 1.398488 2.465242 3.701737 3.053718 9.982259 1.440728 2.431082 0.000000 1.402369 5.290287 6.498649 6.113979 3.652537 5.715375 2.876457 2.436357 4.311510 0.000000 4.208944 2.372349 1.399221 2.391178 4.464813 10.570248 2.490688 2.801894 1.418974 5.115083 0.000000 2.893478 3.087262 5.067920 5.754992 1.280807 8.093245 1.489486 2.503946 2.603854 2.509051 3.887497 0.000000 2.357252 4.240036 3.715314 2.476018 4.939299 8.486022 2.498740 1.405951 2.846298 3.662742 2.460318 3.827094 0.000000 3.661666 3.702188 2.424621 1.390913 5.244973 9.887554 2.881371 2.422979 2.470416 4.851774 1.433150 4.366013 1.408680 0.000000 2.404706 4.533292 6.272364 6.468782 2.382328 6.664082 2.495085 2.793422 3.865295 1.376275 4.975190 1.465362 4.191368 5.104335 0.000000 2.390157 6.763899 7.882780 7.206583 4.942038 4.241308 4.341456 3.715403 5.769326 1.474357 6.487826 3.907239 4.735239 6.049313 2.560201 0.000000 3.720386 7.565939 9.008878 8.550454 5.296545 3.744104 5.308934 4.944270 6.747204 2.522265 7.631801 4.519896 6.076350 7.339842 3.055295 1.421947 0.000000 2.735279 7.620354 8.307147 7.163490 6.165791 3.690402 5.117652 4.140278 6.465530 2.519126 6.920652 5.021599 4.796682 6.197289 3.823229 1.424828 2.443220 0.000000 4.849860 8.960676 10.307549 9.648118 6.688711 2.476685 6.661707 6.168942 8.102322 3.813913 8.918385 5.924385 7.184250 8.510188 4.460195 2.461797 1.405902 2.821614 0.000000 4.138919 9.006025 9.696266 8.436485 7.398812 2.398532 6.508957 5.541830 7.867380 3.812035 8.314148 6.316849 6.134034 7.541308 5.019965 2.464764 2.825512 1.404299 2.455040 0.000000 5.015720 9.605276 10.615657 9.597269 7.623590 1.400707 7.175199 6.417794 8.593811 4.316217 9.218995 6.697546 7.208057 8.597625 5.276306 2.841877 2.441905 2.436632 1.417990 1.414378 0.000000 5.601833 1.482201 3.718146 5.776898 2.940987 11.329603 3.221709 4.516997 2.465957 5.717435 3.464119 3.409000 5.149392 4.723327 4.812018 7.145885 7.798092 8.108559 9.189727 9.454888 9.939180 0.000000 6.472774 2.979341 1.481079 3.689314 5.745277 12.772423 4.497860 5.088725 3.147646 7.250091 2.444368 5.602350 4.729081 3.502565 6.881710 8.657058 9.709898 9.162911 11.032869 10.551424 11.413825 4.115486 0.000000 5.038448 6.095076 4.154374 1.467487 7.603926 10.478111 5.168728 4.268377 4.910980 6.422511 3.734552 6.605001 2.863495 2.441804 7.053057 7.277223 8.683749 6.944584 9.626399 8.083756 9.360087 7.074636 5.114386 0.000000 2.514113 5.331548 4.618505 2.792663 5.844362 8.053864 3.463486 2.152301 3.937002 3.915151 3.468647 4.654867 1.091717 2.199356 4.738749 4.694258 6.103314 4.428980 7.053164 5.658966 6.863880 6.213014 5.634678 2.583609 0.000000 3.399990 5.211257 7.205370 7.546483 2.583430 6.534593 3.471317 3.884896 4.754103 2.147038 5.957481 2.172501 5.282443 6.175100 1.091772 2.842147 2.792294 4.246918 4.149838 5.245034 5.205489 5.322635 7.729442 8.143221 5.805934 0.000000 4.123530 7.251036 8.990814 8.859451 4.709198 4.627042 5.214727 5.148673 6.613796 2.754941 7.657035 4.164428 6.417137 7.569544 2.755235 2.188967 1.094221 3.443107 2.155677 3.919591 3.425767 7.368746 9.610635 9.160823 6.617576 2.128146 0.000000 2.350852 7.326371 7.668572 6.275448 6.295675 4.562597 4.835382 3.645390 6.065783 2.724883 6.314207 5.061782 4.022395 5.428894 4.100831 2.176089 3.432465 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2.704681 5.961947 3.397466 3.926772 5.041756 4.548898 5.229028 7.357555 8.095985 8.207017 9.454730 9.549363 10.112069 1.105957 4.258629 6.743858 6.054791 5.826959 7.757579 7.939161 10.110150 10.283591 1.808204 0.000000 5.303430 2.123114 4.606883 6.383989 2.127220 10.637689 3.093819 4.439336 2.840393 5.163410 4.083412 2.809219 5.333642 5.191135 4.111614 6.529316 7.027550 7.611794 8.410588 8.905966 9.259999 1.101799 5.033433 7.581879 6.355310 4.464855 6.504579 7.562600 8.942633 9.770606 1.807299 1.831444 0.000000 7.474184 3.775505 2.061433 4.249925 6.653495 13.806117 5.488557 6.074917 4.090747 8.277852 3.324479 6.584706 5.628478 4.313839 7.897715 9.689754 10.749656 10.175178 12.076678 11.564810 12.448730 4.675110 1.100469 5.637950 6.490402 8.734977 10.641289 9.557857 12.905777 12.066135 4.616265 4.691010 5.689669 0.000000 6.445075 2.323285 2.133123 4.494001 5.038391 12.647490 4.239357 5.097822 2.906837 7.024597 2.733897 5.105747 5.041034 4.003501 6.463549 8.466536 9.398756 9.129868 10.758243 10.522136 11.267835 3.460727 1.102927 5.927792 6.036654 7.205834 9.183369 8.661331 11.514943 11.140199 3.433971 3.852358 4.331672 1.812473 0.000000 6.448030 3.659867 2.131650 3.511800 6.150461 12.631980 4.742524 5.133083 3.574074 7.290317 2.760427 5.884335 4.649406 3.476278 7.043399 8.630548 9.724893 9.039305 11.000705 10.395821 11.304171 4.966643 1.106767 4.806155 5.443652 7.917361 9.697180 8.408500 11.856209 10.865144 5.148284 5.185238 5.779596 1.806108 1.817409 0.000000 4.786453 6.396301 4.717105 2.134323 7.640375 9.937032 5.225476 4.197664 5.156966 6.156658 4.119707 6.581481 2.853886 2.774737 6.885309 6.901228 8.307178 6.480400 9.185376 7.564521 8.857027 7.493277 5.497142 1.107102 2.366007 7.955250 8.841552 5.463027 10.253983 7.570761 8.299916 7.300378 7.910720 6.138951 6.233203 5.011937 0.000000 4.797794 6.362586 4.632950 2.132739 7.643368 10.000185 5.203711 4.188908 5.116786 6.186388 4.082048 6.586042 2.846335 2.756201 6.913917 6.944125 8.351712 6.531860 9.237801 7.623089 8.915582 7.166675 5.789159 1.106773 2.386232 7.995882 8.879605 5.513518 10.306327 7.633184 8.038440 6.724846 7.592583 6.315545 6.535634 5.634565 1.811480 0.000000 6.137346 6.805163 4.548919 2.047567 8.552930 11.485470 6.148231 5.333044 5.731664 7.519651 4.437837 7.609337 3.934687 3.314704 8.123301 8.370319 9.779194 7.999196 10.705778 9.099695 10.400474 7.782858 5.401034 1.099227 3.676849 9.213838 10.259523 6.973885 11.772426 9.087019 8.491673 7.403118 8.387848 5.740052 6.336745 5.053280 1.805385 1.805276 0.000000 6.983115 11.430185 12.572006 11.581789 9.233280 0.989624 9.055425 8.376506 10.488276 6.179191 11.174556 8.434242 9.194788 10.582573 6.976136 4.721190 3.939905 4.418847 2.545915 3.244365 1.987131 11.685632 13.343716 11.311824 8.838997 6.693347 4.649285 5.373690 2.392218 3.566404 12.643431 11.888499 10.925041 14.386944 13.149139 13.233693 10.784057 10.846625 12.338095 0.000000 C18H16O6 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 0 312.1889999999998 AuxInfo=1/0/N:24,23,22,17,18,19,20,15,13,16,21,12,10,8,14,7,11,9,6,5,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:40OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s2s7;s1;s3s9;s5s7;s8;s4s11s13;s10s12;s10;s16;s16;s17;s18;s6s19s20;s2;s3;s4;s13;s15;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605306 0.1133816 0.0924468 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= 15576 NPrTT= 80752 LenC2= 12675 LenP2D= 39723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.92D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 258 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.02127852529 -1145.00287953530 0.018398989983 -1144.86865437452 0.134225160785 -1145.05919835189 -0.190543977376 -1145.31620266214 -0.257004310247 -1145.35341571033 -0.037213048192 -1145.36829872523 -0.014883014895 -1145.37096885077 -0.002670125548 -1145.37176236959 -0.000793518812 -1145.37180735933 -0.000044989742 -1145.37181264536 -0.000005286031 -1145.37179493467 0.000017710689 -1145.37179155324 0.000003381434 -1145.37179570039 -0.000004147152 -1145.37179557922 0.000000121172 -1145.37179574947 -0.000000170255 -1145.37179575345 -0.000000003974 -1145.37179575387 -0.000000000425 -1145.37179575393 -0.000000000058 -1145.37179575383 0.000000000096 -1145.37179575 20 1.140058285887e+03 -6.590801745722e+03 2.348506183198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447818. 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= 37128 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= 1.60D-14 1.00D-09 XBig12= 1.07D+03 2.54D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.88D+02 2.55D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.74D+00 1.09D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.07D-04 2.73D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.30D-07 1.96D-05. 19 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.16D-11 2.63D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.06D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 598 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.566 8.983 261.823 1.060 3.288 102.144 696.817 61.508 619.512 3.389 24.096 159.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4041.900S 2018-01-20T10:30:39.000+01:00 -18.83703 -18.81184 -18.80660 -18.77532 -18.77263 -18.72671 -9.99504 -9.98989 -9.98867 -9.98324 -9.97877 -9.97357 -9.96342 -9.96019 -9.93591 -9.93078 -9.92933 -9.92891 -9.92838 -9.92527 -9.92443 -9.92057 -9.91908 -9.91052 -1.02240 -0.99020 -0.98730 -0.96073 -0.93862 -0.91930 -0.80352 -0.78941 -0.74500 -0.71756 -0.70047 -0.69217 -0.68584 -0.65520 -0.63497 -0.62443 -0.59583 -0.58880 -0.56756 -0.55335 -0.53418 -0.51339 -0.50608 -0.48590 -0.48016 -0.46302 -0.45768 -0.44172 -0.43255 -0.42863 -0.42550 -0.41544 -0.41319 -0.40079 -0.39749 -0.39268 -0.39019 -0.38396 -0.37649 -0.37496 -0.37142 -0.36515 -0.35663 -0.34776 -0.34309 -0.33863 -0.33437 -0.32105 -0.31845 -0.30700 -0.30013 -0.29783 -0.28579 -0.27750 -0.24754 -0.23947 -0.22737 -0.22388 -0.21070 -0.20121 -0.19088 -0.18451 -0.09515 -0.06227 -0.05395 -0.03965 -0.01002 0.01690 0.01854 0.04028 0.04608 0.05544 0.06969 0.07337 0.08043 0.09460 0.10123 0.11302 0.11641 0.12882 0.13566 0.13655 0.13928 0.14851 0.15432 0.15679 0.15973 0.16672 0.17002 0.17341 0.17591 0.18432 0.18741 0.19619 0.19773 0.20502 0.21175 0.22027 0.22165 0.22610 0.23029 0.23420 0.23975 0.24677 0.25841 0.26156 0.26228 0.26856 0.27356 0.27886 0.28368 0.28861 0.29525 0.29806 0.30116 0.31174 0.31522 0.31822 0.32350 0.32930 0.33483 0.33964 0.34061 0.34729 0.35042 0.35316 0.36628 0.37469 0.37579 0.38235 0.38644 0.39045 0.39433 0.40178 0.40333 0.40671 0.41704 0.42348 0.42713 0.44071 0.44772 0.45898 0.46202 0.47005 0.47712 0.48082 0.49488 0.50373 0.51264 0.52110 0.54345 0.55414 0.56936 0.57316 0.58569 0.59690 0.59970 0.60833 0.62459 0.64155 0.64820 0.65874 0.68046 0.68572 0.69910 0.71810 0.72352 0.74341 0.75162 0.78602 0.79575 0.80104 0.81028 0.82021 0.82933 0.83941 0.86015 0.86842 0.88896 0.89214 0.90048 0.90216 0.90625 0.92076 0.93048 0.94777 0.96462 0.98191 0.98432 0.99867 1.00873 1.02170 1.03044 1.04001 1.04347 1.06152 1.06679 1.07425 1.09267 1.09639 1.10294 1.11791 1.13357 1.13709 1.15772 1.17399 1.18795 1.19446 1.20570 1.21823 1.22486 1.25277 1.26763 1.30031 1.32135 1.39339 1.43639 1.47959 1.67079 1.70484 1.72388 1.76041 1.80306 1.82376 22.22692 22.38289 22.46816 22.50458 22.52138 22.53492 22.53952 22.55249 22.56689 22.57665 22.59952 22.67834 22.68843 22.69364 22.71262 22.74228 22.77239 22.79387 41.49902 41.50672 41.55583 41.56204 41.57596 41.59949 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 O O O O O C 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 -0.299877 -0.291877 -0.259313 -0.216366 -0.267628 -0.421195 0.155668 0.230060 0.127466 0.250926 0.012697 0.156647 -0.589466 0.241120 -0.440377 0.351403 -0.354202 -0.339139 -0.397960 -0.346601 0.283584 -0.516773 -0.519447 -0.535435 0.275130 0.244738 0.232239 0.266837 0.226268 0.255307 0.226166 0.212523 0.280172 0.228062 0.262115 0.215474 0.223168 0.226192 0.251801 0.359892 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 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.299877 -0.291877 -0.259313 -0.216366 -0.267628 -0.061303 0.155668 0.230060 0.127466 0.250926 0.012697 0.156647 -0.314336 0.241120 -0.195639 0.351403 -0.121963 -0.072301 -0.171692 -0.091294 0.283584 0.202089 0.186205 0.165727 0.00000 1.43958369e+00 1.15363531e+00 7.98557232e-02 4.00565614e+02 8.98254722e+00 2.61823034e+02 1.05982109e+00 3.28791248e+00 1.02144028e+02 -3.6412 -0.0006 0.0006 0.0007 1.9361 5.9903 21.4579 24.2025 47.5092 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 21.3266 24.1810 47.5007 58.9059 72.4889 81.0192 91.4471 101.7112 123.6057 143.1208 155.0439 161.2199 170.4740 193.4258 201.1909 212.8369 248.2903 258.2831 277.4937 304.0826 313.5694 317.8810 334.4814 352.1538 382.5200 397.0726 408.8565 423.5951 433.9995 471.8444 492.3500 500.9888 531.7169 571.6387 591.2542 619.5803 624.7646 634.8138 640.1374 664.0365 686.7660 727.7660 739.0771 794.9322 803.8805 808.2542 819.8603 845.6474 853.2551 864.4656 871.1822 892.5055 932.6626 944.0122 968.0383 979.6199 997.6261 1009.7313 1057.1258 1092.2677 1103.5656 1107.1050 1109.6731 1111.8399 1145.8575 1151.1510 1154.9038 1158.3490 1174.2494 1185.6487 1193.1841 1250.9480 1253.8456 1267.9920 1294.4162 1301.6895 1328.0208 1374.7678 1384.3188 1392.0878 1414.9126 1428.1858 1433.8428 1436.5159 1451.0381 1457.0670 1461.9864 1468.1687 1472.8718 1481.0249 1488.4119 1504.9314 1534.8662 1554.0320 1586.9570 1599.7244 1624.6856 1629.9885 2965.2487 2975.7695 2979.4604 3056.4984 3081.3543 3092.3511 3121.5950 3124.5197 3126.2380 3132.7681 3158.9724 3164.8102 3184.4442 3185.0008 3186.2903 3578.8927 3.6209 4.6490 4.4817 3.5587 5.4403 3.7643 2.5415 2.5184 4.2112 1.5081 1.8858 2.2143 3.8638 3.1540 6.2078 1.6550 5.7625 3.1891 3.5252 6.4982 5.6839 6.8416 5.8706 5.4451 1.1264 4.9625 2.8842 6.4134 5.8586 8.1278 5.7412 3.0062 8.7819 7.2404 6.8507 5.6928 3.9237 7.0562 4.3484 7.0966 4.7483 3.6026 4.8863 3.5176 5.0717 1.3745 3.9684 1.6241 2.4078 1.8603 6.8386 7.4406 8.0565 1.3803 9.3374 1.3534 3.9999 3.1049 6.6366 3.9115 1.2366 1.4008 1.4535 1.2602 1.3185 1.4213 1.3599 1.4839 2.3487 1.1724 2.2252 2.6126 1.9802 4.0455 5.5143 2.2046 1.9261 7.3945 2.6212 4.4946 1.5340 1.3932 3.7231 1.4193 1.1092 1.1644 1.8072 1.0604 1.1361 1.0556 1.0582 2.8522 8.2511 9.3363 6.3675 7.2783 7.4475 6.9545 1.0328 1.0321 1.0306 1.1041 1.1012 1.1033 1.0895 1.1038 1.1039 1.0999 1.0948 1.0886 1.0912 1.0918 1.0960 1.0661 0.0010 0.0016 0.0060 0.0073 0.0168 0.0146 0.0125 0.0153 0.0379 0.0182 0.0267 0.0339 0.0662 0.0695 0.1480 0.0442 0.2093 0.1253 0.1599 0.3540 0.3293 0.4073 0.3870 0.3979 0.0971 0.4610 0.2841 0.6780 0.6502 1.0662 0.8200 0.4446 1.4629 1.3940 1.4110 1.2876 0.9023 1.6754 1.0498 1.8437 1.3195 1.1242 1.5726 1.3097 1.9310 0.5290 1.5716 0.6843 1.0328 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