Gaussian 09 GINC-KIMIK2023 CBGUSER 000232858 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:9,10,19,20,15,16,17,18,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12318.inp" -scrdir="/scratch/" chk=000232858.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 000232858 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 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 1 1 1 1 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 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 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 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 3 19 4 20 5 6 9 7 8 10 7 11 8 12 13 14 21 22 23 24 25 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34 35 36 37 38 39 40 1.4537 1.4411 1.4537 1.441 1.521 1.521 1.5341 1.521 1.521 1.5341 1.3999 1.4047 1.3998 1.4047 1.4047 1.4047 1.0947 1.0974 1.0974 1.0974 1.0947 1.0974 1.3942 1.0923 1.3942 1.0923 1.3942 1.0923 1.3942 1.0923 1.4007 1.0883 1.4007 1.0883 1.0883 1.0883 1.0939 1.0961 1.0939 1.0961 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 21 21 22 4 4 4 24 24 25 5 5 15 6 6 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 19 20 5 6 9 6 9 9 7 8 10 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.2399 116.2373 110.1516 110.1539 101.7772 113.3326 110.4118 110.4122 110.1517 110.1526 101.7769 113.3329 110.4123 110.4128 121.4971 118.8314 119.6484 121.497 118.8317 119.6482 121.4973 118.831 119.6486 121.4973 118.831 119.6485 111.2257 110.9032 110.9023 108.3571 108.3588 106.9426 110.903 111.2254 110.9022 108.3573 106.9428 108.359 120.4761 118.9661 120.5571 120.4762 118.9648 120.5583 120.4762 118.9661 120.5571 120.4762 118.9647 120.5584 119.8748 120.0942 120.0307 119.8749 120.0958 120.029 119.8748 120.0942 120.0307 119.8748 120.0959 120.029 110.7255 102.3206 110.7224 110.9664 110.8594 110.9676 102.3204 110.7243 110.7222 110.967 110.9682 110.8599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 19 3 3 3 20 20 20 4 4 4 1 1 6 6 9 9 1 1 5 5 9 9 1 1 1 5 5 5 6 6 6 2 2 8 8 10 10 2 2 7 7 10 10 2 2 2 7 7 7 8 8 8 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 19 19 19 4 4 4 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 6 9 35 36 37 7 8 10 38 39 40 7 11 7 11 7 11 8 12 8 12 8 12 21 22 23 21 22 23 21 22 23 5 13 5 13 5 13 6 14 6 14 6 14 24 25 26 24 25 26 24 25 26 4 13 4 13 15 27 15 27 4 14 4 14 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34 62.8673 -62.8718 179.997 -61.6634 -179.9733 61.7168 -62.8703 62.8683 179.9995 179.9839 61.674 -61.7058 -145.2299 36.5267 -21.3133 160.4434 103.1444 -75.099 145.2286 -36.5266 21.3132 -160.4419 -103.1442 75.1006 179.9881 -59.3481 59.3229 -63.0706 57.5932 176.2642 63.044 -176.2923 -57.6213 145.2292 -36.5277 21.3139 -160.4429 -103.1451 75.098 -145.2288 36.5253 -21.314 160.4401 103.1448 -75.1011 59.3486 -179.9877 -59.3226 -57.5929 63.0708 -176.264 176.2914 -63.045 57.6202 -0.0003 -178.2293 178.229 0.0 178.5507 -1.7416 0.2742 179.9818 0.0004 178.2322 -178.2304 0.0014 -178.5547 1.7426 -0.2767 -179.9794 -178.5504 1.7413 -0.2741 -179.9824 178.5537 -1.7429 0.2747 179.9781 -0.2748 179.9266 -179.9778 0.2236 0.2764 -179.9221 179.9744 -0.2241 0.2748 -179.9271 179.9783 -0.2235 -0.2763 179.9229 -179.9748 0.2243 0.0 -179.7983 179.7988 0.0005 0.0004 179.8013 -179.8012 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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= 12880 NPrTT= 65460 LenC2= 12061 LenP2D= 39704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.61D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00314 0.00641 0.00924 0.00981 0.00985 0.01149 0.01149 0.01182 0.01389 0.01591 0.01606 0.01726 0.02074 0.02083 0.02084 0.02090 0.02098 0.02118 0.02119 0.02122 0.02122 0.02123 0.02140 0.02212 0.04530 0.05545 0.05611 0.05611 0.05706 0.05971 0.07627 0.07675 0.07688 0.08552 0.09915 0.09917 0.10595 0.10595 0.14560 0.14600 0.15301 0.15962 0.15997 0.15997 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16121 0.16415 0.18788 0.19864 0.21042 0.22000 0.22000 0.22602 0.22832 0.24313 0.24562 0.24580 0.25000 0.28495 0.28925 0.29044 0.29578 0.29628 0.29952 0.33974 0.33974 0.33975 0.34073 0.34115 0.34168 0.34202 0.34276 0.34340 0.34365 0.34365 0.34369 0.34544 0.34544 0.34544 0.34545 0.35005 0.35005 0.35005 0.35073 0.36494 0.37762 0.39310 0.39442 0.40905 0.41427 0.41490 0.41496 0.44324 0.45143 0.45257 0.45872 0.45875 0.46016 0.46403 0.49965 RFO step: Lambda=-7.24899173D-07. 1 2 3 0.00156718 0.00000104 0.00000000 0.00000060 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.81866 2.77609 2.81866 2.77609 2.89891 2.89893 2.93054 2.89891 2.89893 2.93053 2.67726 2.68215 2.67725 2.68216 2.68215 2.68215 2.08564 2.08459 2.08461 2.08459 2.08564 2.08461 2.66095 2.07088 2.66094 2.07088 2.66095 2.07088 2.66094 2.07088 2.67654 2.07055 2.67654 2.07055 2.07055 2.07055 2.09325 2.08207 2.09324 2.08207 2.09325 2.09325 2.00684 2.00685 1.92992 1.92992 1.79036 1.96717 1.91932 1.91923 1.92998 1.92986 1.79036 1.96717 1.91931 1.91924 2.13020 2.06893 2.08318 2.13019 2.06895 2.08316 2.13019 2.06894 2.08317 2.13019 2.06894 2.08317 1.93128 1.91617 1.91613 1.89963 1.89967 1.90054 1.91618 1.93128 1.91613 1.89963 1.90054 1.89967 2.11219 2.06535 2.10548 2.11221 2.06536 2.10545 2.11219 2.06536 2.10547 2.11220 2.06536 2.10546 2.08782 2.09582 2.09955 2.08781 2.09582 2.09955 2.08782 2.09582 2.09954 2.08781 2.09582 2.09955 1.94755 1.83733 1.94750 1.91279 1.90473 1.91280 1.83733 1.94756 1.94749 1.91279 1.91279 1.90473 1.09574 -1.09551 -3.14143 -1.06863 3.14096 1.06736 -1.09630 1.09496 3.14085 -3.14097 1.06860 -1.06739 -2.51598 0.67104 -0.34588 2.84114 1.80235 -1.29381 2.51597 -0.67109 0.34587 -2.84119 -1.80241 1.29371 -3.14153 -1.04435 1.04445 -1.08798 1.00920 3.09800 1.08814 -3.09787 -1.00906 2.51595 -0.67112 0.34588 -2.84119 -1.80235 1.29376 -2.51603 0.67101 -0.34589 2.84114 1.80239 -1.29377 1.04449 -3.14152 -1.04432 -1.00913 1.08805 -3.09794 3.09793 -1.08807 1.00913 0.00000 -3.09575 3.09580 0.00005 3.09973 -0.06121 0.00232 3.12456 0.00001 3.09580 -3.09575 0.00005 -3.09984 0.06109 -0.00247 -3.12472 -3.09975 0.06119 -0.00239 -3.12463 3.09982 -0.06111 0.00241 3.12467 -0.00236 3.13727 -3.12416 0.01547 0.00245 -3.13721 3.12425 -0.01540 0.00236 -3.13725 3.12415 -0.01546 -0.00245 3.13723 -3.12427 0.01541 0.00002 3.13963 -3.13961 0.00000 0.00002 -3.13965 3.13967 0.00000 0.00011 0.00007 0.00011 0.00007 -0.00001 -0.00001 -0.00006 -0.00002 0.00000 -0.00006 0.00016 0.00010 0.00016 0.00011 0.00010 0.00011 -0.00001 0.00005 0.00005 0.00005 -0.00001 0.00005 0.00007 -0.00001 0.00007 -0.00001 0.00007 -0.00001 0.00007 -0.00001 0.00008 0.00002 0.00008 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00008 0.00008 -0.00001 -0.00002 -0.00005 0.00005 0.00001 0.00001 -0.00004 0.00001 -0.00005 0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00005 0.00004 0.00002 0.00004 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00006 0.00003 -0.00001 0.00001 -0.00001 -0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00002 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0.00177 -0.00031 -0.00023 -0.00014 0.00057 0.00066 0.00074 -0.00080 -0.00071 -0.00062 0.00001 0.00022 -0.00034 -0.00013 -0.00010 0.00058 0.00026 0.00093 0.00001 -0.00066 0.00054 -0.00013 0.00037 -0.00040 -0.00015 -0.00093 0.00014 -0.00055 -0.00008 -0.00077 -0.00033 0.00043 0.00033 0.00109 -0.00017 0.00016 -0.00086 -0.00053 0.00024 -0.00023 0.00103 0.00056 0.00016 -0.00021 0.00087 0.00050 -0.00025 0.00018 -0.00102 -0.00059 -0.00004 0.00033 -0.00038 0.00000 -0.00004 -0.00047 0.00043 0.00000 0.00085 0.00037 0.00085 0.00037 -0.00028 -0.00027 -0.00007 -0.00030 -0.00025 -0.00007 0.00024 0.00021 0.00025 0.00021 0.00020 0.00022 0.00000 0.00006 0.00006 0.00006 0.00000 0.00006 0.00007 -0.00003 0.00006 -0.00003 0.00007 -0.00003 0.00006 -0.00003 0.00016 0.00003 0.00016 0.00003 0.00003 0.00003 -0.00011 0.00001 -0.00011 0.00001 -0.00010 -0.00012 0.00008 0.00008 -0.00034 -0.00033 -0.00079 0.00067 0.00033 0.00033 -0.00053 -0.00015 -0.00079 0.00067 0.00037 0.00029 -0.00032 0.00029 0.00001 -0.00031 0.00027 0.00001 -0.00030 0.00026 0.00002 -0.00033 0.00029 0.00000 0.00011 0.00016 0.00016 -0.00008 -0.00008 -0.00027 0.00016 0.00011 0.00015 -0.00009 -0.00027 -0.00008 -0.00007 0.00000 0.00008 -0.00007 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00006 0.00000 0.00007 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00010 0.00006 0.00004 -0.00010 0.00014 -0.00044 0.00015 -0.00007 0.00027 -0.00008 -0.00044 0.00009 0.00020 -0.00008 -0.00007 0.00027 0.00014 -0.00024 -0.00005 -0.00036 -0.00008 0.00020 0.00164 0.00202 0.00187 -0.00003 0.00028 -0.00028 0.00026 0.00089 0.00006 0.00070 0.00121 0.00184 -0.00027 -0.00109 -0.00007 -0.00089 -0.00122 -0.00203 -0.00001 0.00006 -0.00008 -0.00067 -0.00060 -0.00074 0.00064 0.00071 0.00058 -0.00017 -0.00066 -0.00007 -0.00056 -0.00120 -0.00168 0.00036 0.00133 0.00006 0.00103 0.00123 0.00219 -0.00030 -0.00023 -0.00016 0.00056 0.00062 0.00069 -0.00075 -0.00069 -0.00062 0.00001 0.00050 -0.00062 -0.00014 -0.00029 0.00035 0.00034 0.00097 0.00001 -0.00095 0.00083 -0.00014 0.00057 -0.00017 -0.00023 -0.00097 0.00033 -0.00032 -0.00015 -0.00080 -0.00053 0.00019 0.00042 0.00114 -0.00025 0.00015 -0.00090 -0.00050 0.00032 -0.00022 0.00108 0.00053 0.00024 -0.00020 0.00091 0.00046 -0.00033 0.00017 -0.00107 -0.00057 -0.00004 0.00040 -0.00045 0.00000 -0.00004 -0.00055 0.00050 0.00000 2.81952 2.77645 2.81952 2.77646 2.89863 2.89867 2.93047 2.89862 2.89868 2.93047 2.67750 2.68236 2.67751 2.68237 2.68235 2.68237 2.08564 2.08466 2.08467 2.08466 2.08564 2.08467 2.66101 2.07085 2.66100 2.07085 2.66101 2.07085 2.66100 2.07085 2.67671 2.07058 2.67670 2.07058 2.07058 2.07058 2.09314 2.08208 2.09313 2.08208 2.09315 2.09312 2.00692 2.00693 1.92958 1.92959 1.78958 1.96784 1.91965 1.91956 1.92946 1.92971 1.78958 1.96784 1.91968 1.91953 2.12988 2.06922 2.08318 2.12988 2.06922 2.08318 2.12989 2.06920 2.08319 2.12986 2.06923 2.08317 1.93139 1.91634 1.91629 1.89955 1.89958 1.90027 1.91634 1.93139 1.91628 1.89954 1.90027 1.89959 2.11212 2.06536 2.10556 2.11214 2.06536 2.10553 2.11212 2.06536 2.10555 2.11214 2.06536 2.10554 2.08788 2.09586 2.09944 2.08787 2.09587 2.09945 2.08787 2.09586 2.09944 2.08787 2.09586 2.09945 1.94769 1.83689 1.94765 1.91271 1.90500 1.91272 1.83689 1.94766 1.94769 1.91271 1.91272 1.90500 1.09588 -1.09575 -3.14148 -1.06899 3.14088 1.06757 -1.09466 1.09698 -3.14046 -3.14100 1.06889 -1.06767 -2.51573 0.67194 -0.34582 2.84184 1.80356 -1.29197 2.51570 -0.67219 0.34580 -2.84209 -1.80363 1.29168 -3.14154 -1.04429 1.04438 -1.08865 1.00860 3.09727 1.08878 -3.09716 -1.00849 2.51579 -0.67178 0.34581 -2.84175 -1.80355 1.29207 -2.51566 0.67234 -0.34583 2.84217 1.80361 -1.29157 1.04419 3.14144 -1.04448 -1.00857 1.08867 -3.09725 3.09718 -1.08876 1.00851 0.00002 -3.09525 3.09518 -0.00008 3.09944 -0.06087 0.00266 3.12553 0.00002 3.09485 -3.09492 -0.00009 -3.09927 0.06093 -0.00271 -3.12569 -3.09942 0.06087 -0.00254 -3.12543 3.09929 -0.06091 0.00283 3.12581 -0.00261 3.13742 -3.12506 0.01498 0.00277 -3.13743 3.12533 -0.01487 0.00260 -3.13746 3.12506 -0.01500 -0.00278 3.13740 -3.12533 0.01484 -0.00002 3.14003 -3.14005 0.00000 -0.00003 -3.14020 3.14017 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000038 0.006504 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177690e-06 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 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 3 19 4 20 5 6 9 7 8 10 7 11 8 12 13 14 21 22 23 24 25 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34 35 36 37 38 39 40 1.4916 1.469 1.4916 1.469 1.534 1.534 1.5508 1.534 1.534 1.5508 1.4167 1.4193 1.4167 1.4193 1.4193 1.4193 1.1037 1.1031 1.1031 1.1031 1.1037 1.1031 1.4081 1.0959 1.4081 1.0959 1.4081 1.0959 1.4081 1.0959 1.4164 1.0957 1.4164 1.0957 1.0957 1.0957 1.1077 1.1018 1.1077 1.1018 1.1077 1.1077 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 4 1 1 1 5 5 6 2 2 2 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 3 21 21 22 4 4 4 24 24 25 5 5 15 6 6 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 20 20 20 19 20 5 6 9 6 9 9 7 8 10 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.9837 114.9838 110.5761 110.5763 102.5803 112.7106 109.969 109.9639 110.5798 110.5727 102.5803 112.7106 109.9684 109.9643 122.0513 118.5409 119.3572 122.0509 118.5422 119.3564 122.051 118.5415 119.3569 122.0511 118.5415 119.3569 110.6545 109.7887 109.7862 108.8407 108.8428 108.893 109.7888 110.6543 109.7859 108.8409 108.8931 108.8429 121.0197 118.3361 120.6348 121.0205 118.3367 120.6335 121.0198 118.3363 120.6344 121.0203 118.3363 120.634 119.6231 120.0817 120.2951 119.6229 120.0819 120.2951 119.6231 120.0818 120.295 119.6228 120.0819 120.2952 111.5863 105.2714 111.5836 109.5946 109.1331 109.5953 105.2714 111.587 111.5829 109.5948 109.595 109.1332 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 19 19 19 3 3 3 20 20 20 4 4 4 1 1 6 6 9 9 1 1 5 5 9 9 1 1 1 5 5 5 6 6 6 2 2 8 8 10 10 2 2 7 7 10 10 2 2 2 7 7 7 8 8 8 3 3 11 11 3 3 7 7 3 3 12 12 3 3 8 8 4 4 5 5 4 4 6 6 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 11 11 31 31 12 12 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 19 19 19 4 4 4 20 20 20 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 6 9 35 36 37 7 8 10 38 39 40 7 11 7 11 7 11 8 12 8 12 8 12 21 22 23 21 22 23 21 22 23 5 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0.8827 0.001 179.8875 -179.8863 0.0002 0.0009 -179.8889 179.8898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 0 248.19139999999987 AuxInfo=1/0/N:9,10,19,20,15,16,17,18,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.424193 0.000000 1.453722 4.280986 0.000000 4.281007 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4.332617 3.194133 4.682385 0.000000 2.874997 4.875198 2.539391 3.872945 3.846160 1.419336 4.332634 2.448112 3.194016 4.682298 5.002983 0.000000 4.875245 2.875059 3.872941 2.539371 2.448119 4.332631 1.419334 3.846154 4.682374 3.194104 2.808402 5.737338 0.000000 4.875246 2.874868 3.872949 2.539379 4.332620 2.448117 3.846146 1.419334 4.682322 3.194042 5.737312 2.808383 5.002982 0.000000 4.248355 5.086052 3.847635 4.372305 2.461127 5.002233 2.839682 5.198937 4.456119 5.076306 1.408112 6.255499 2.441414 6.565726 0.000000 4.248386 5.085894 3.847664 4.372312 5.002237 2.461136 5.198941 2.839680 4.456042 5.076235 6.255478 1.408107 6.565737 2.441403 7.425244 0.000000 5.085968 4.248472 4.372299 3.847644 2.839678 5.198944 2.461130 5.002238 5.076298 4.456104 2.441414 6.565749 1.408112 6.255490 1.416366 7.559130 0.000000 5.085977 4.248268 4.372322 3.847653 5.198937 2.839687 5.002231 2.461133 5.076254 4.456052 6.565717 2.441404 6.255487 1.408107 7.559115 1.416362 7.425244 0.000000 1.469042 5.487042 2.496760 4.653044 3.019114 3.018997 4.035884 4.035789 3.754501 5.935502 3.316611 3.316462 5.021932 5.021761 4.466615 4.466370 5.207901 5.207651 0.000000 5.487051 1.469042 4.653056 2.496760 4.036178 4.035516 3.019502 3.018614 5.935516 3.754500 5.022368 5.021344 3.317352 3.315722 5.208546 5.207018 4.467407 4.465583 5.063243 0.000000 3.364908 5.030804 2.197821 3.541943 2.798902 2.798886 3.379869 3.379855 1.103672 3.434216 3.613206 3.613155 4.491182 4.491195 4.672263 4.672276 5.041681 5.041729 4.642242 5.863387 0.000000 2.595507 6.053255 2.186340 4.612569 2.748741 3.484176 3.902664 4.451367 1.103120 4.881540 2.892742 4.164937 4.856153 5.706245 4.095146 5.486037 4.944007 6.145718 3.992311 6.585610 1.794801 0.000000 2.595525 6.053107 2.186313 4.612466 3.484210 2.748549 4.451354 3.902478 1.103126 4.881430 4.165060 2.892461 5.706251 4.855944 5.486131 4.094905 6.145753 4.943799 3.992214 6.585201 1.794829 1.794943 0.000000 6.053197 2.595574 4.612527 2.186341 3.902611 4.451349 2.748702 3.484181 4.881497 1.103120 4.856121 5.706214 2.892674 4.164974 4.943973 6.145703 4.095089 5.486059 6.585446 3.992536 4.116709 5.417424 5.706926 0.000000 5.030792 3.364904 3.541928 2.197819 3.379874 3.379820 2.798921 2.798859 3.434209 1.103672 4.491232 4.491120 3.613208 3.613147 5.041735 5.041656 4.672287 4.672243 5.863368 4.642240 2.533712 4.116761 4.116666 1.794803 0.000000 6.053151 2.595452 4.612494 2.186310 4.451358 3.902514 3.484202 2.748583 4.881471 1.103127 5.706270 4.855959 4.165021 2.892524 6.145758 4.943819 5.486104 4.094953 6.585337 3.991983 4.116728 5.707000 5.417262 1.794944 1.794831 0.000000 2.525096 5.828775 2.700632 4.745157 2.166085 4.166514 3.431472 4.943974 3.138388 5.542338 1.095861 5.100449 3.904051 6.328904 2.180896 6.448541 3.440563 6.976013 3.093891 5.906828 3.810408 2.587603 3.949453 5.812050 5.214098 6.533139 0.000000 2.525236 5.828729 2.700678 4.745172 4.166569 2.166097 4.944022 3.431471 3.138212 5.542236 5.100493 1.095863 6.328969 3.904035 6.448611 2.180878 6.976089 3.440547 3.093863 5.906037 3.810284 3.949246 2.587249 6.533075 5.213948 5.811870 4.959819 0.000000 5.828748 2.525268 4.745163 2.700652 3.431472 4.944002 2.166090 4.166545 5.542320 3.138342 3.904052 6.328945 1.095862 5.100469 3.440561 6.976052 2.180891 6.448570 5.906489 3.094729 5.214038 5.812073 6.533108 2.587516 3.810385 3.949386 4.999534 7.042404 0.000000 5.828753 2.525059 4.745167 2.700654 4.943992 3.431471 4.166535 2.166091 5.542264 3.138255 6.328926 3.904035 5.100469 1.095863 6.976046 3.440550 6.448578 2.180884 5.906358 3.093020 5.214030 6.533115 5.811862 3.949310 3.810302 2.587330 7.042349 4.999522 4.959815 0.000000 4.885091 6.147029 4.713752 5.467926 3.451696 5.971575 3.935353 6.263582 5.200935 6.129909 2.174852 7.158353 3.436896 7.637016 1.095690 8.380440 2.184572 8.590893 5.061190 6.196196 5.489501 4.651879 6.190873 5.941489 6.043565 7.210277 2.515770 7.241559 4.351664 8.065200 0.000000 4.885127 6.146866 4.713781 5.467933 5.971580 3.451703 6.263587 3.935350 5.200850 6.129832 7.158331 2.174848 7.637028 3.436886 8.380441 1.095690 8.590910 2.184568 5.060924 6.194592 5.489510 6.190747 4.651636 7.210212 6.043478 5.941328 7.241485 2.515745 8.065206 4.351653 9.296832 0.000000 6.146944 4.885226 5.467920 4.713763 3.935349 6.263591 3.451699 5.971584 6.129894 5.200915 3.436896 7.637042 2.174852 7.158348 2.184570 8.590913 1.095690 8.380444 6.195527 5.062077 6.043499 5.941515 7.210266 4.651820 5.489520 6.190835 4.351666 8.065247 2.515764 7.241529 2.521816 9.632803 0.000000 6.146950 4.884993 5.467943 4.713769 6.263579 3.935357 5.971570 3.451701 6.129857 5.200867 7.637004 3.436887 7.158336 2.174849 8.590890 2.184569 8.380436 1.095690 6.195250 5.060041 6.043563 7.210233 5.941315 6.190782 5.489485 4.651689 8.065163 4.351649 7.241511 2.515755 9.632777 2.521815 9.296832 0.000000 2.140661 5.140530 2.798401 4.458627 2.710497 3.457999 3.598985 4.190895 4.154359 5.811601 2.770528 4.087548 4.334589 5.274475 3.681607 5.192176 4.377081 5.706384 1.107701 4.611224 4.928110 4.274503 4.638025 6.301375 5.857635 6.553374 2.736858 4.055316 5.222416 6.018913 4.248599 5.902018 5.294291 6.694169 0.000000 2.055393 6.577815 3.397063 5.751193 3.979723 3.979217 5.085141 5.084738 4.424194 7.006830 4.020787 4.019867 6.002548 6.001857 5.133948 5.132792 6.031206 6.030180 1.101783 6.084874 5.416954 4.506692 4.506369 7.656824 6.874877 7.656567 3.539078 3.538172 6.920038 6.919459 5.548622 5.547289 6.973102 6.971977 1.805412 0.000000 2.140625 5.139399 2.797808 4.457569 3.457232 2.709709 4.189931 3.597989 4.153925 5.810573 4.086970 2.770190 5.273576 4.333640 5.191618 3.681170 5.705673 4.376339 1.107697 4.609765 4.927536 4.637747 4.274174 6.552399 5.856701 6.300261 4.054885 2.737065 6.017928 5.221436 5.901597 4.248409 6.693489 5.293588 1.805083 1.805416 0.000000 6.577824 2.055393 5.751204 3.397062 5.085365 5.084535 3.980004 3.978940 7.006843 4.424191 6.002893 6.001532 4.021382 4.019272 6.031738 6.029662 5.134615 5.132132 6.084877 1.101783 6.874894 7.656968 7.656450 4.506895 5.416950 4.506157 6.920308 6.919209 3.539798 3.537447 6.973669 6.971424 5.549408 5.546508 5.589975 7.072894 5.588427 0.000000 5.140235 2.140668 4.458468 2.798401 3.599245 4.190373 2.710966 3.457450 5.811579 4.154554 4.335066 5.273756 2.771627 4.086682 4.377929 5.705454 3.682763 5.191170 4.610593 1.107699 5.857702 6.301546 6.553158 4.275013 4.928313 4.637986 5.222723 6.018277 2.738113 4.054464 5.295160 6.693186 4.249914 5.900928 3.956649 5.589375 4.347528 1.805412 0.000000 5.139719 2.140618 4.457759 2.797812 4.190481 3.597760 3.457791 2.709251 5.810631 4.153732 5.274320 4.333191 4.087839 2.769094 5.706619 4.375509 5.192633 3.680023 4.610403 1.107700 5.856679 6.552651 6.300127 4.637784 4.927333 4.273660 6.018589 5.221156 4.055735 2.735806 6.694487 5.292737 5.902693 4.247099 4.349014 5.589027 3.955149 1.805415 1.805084 0.000000 0.4831841 0.3613084 0.2572485 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= 233 233 233 233 235 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 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= 12880 NPrTT= 65460 LenC2= 12023 LenP2D= 39510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.892204207367 -847.011657665685 -0.119453458318 -847.195704149267 -0.184046483582 -847.199338351489 -0.003634202222 -847.212110394636 -0.012772043146 -847.212844611049 -0.000734216414 -847.212886884450 -0.000042273401 -847.212890384198 -0.000003499747 -847.212968292515 -0.000077908317 -847.212968913491 -0.000000620976 -847.212968866518 0.000000046972 -847.212968949670 -0.000000083151 -847.212968950728 -0.000000001058 -847.212968950980 -0.000000000252 -847.212968951011 -0.000000000031 -847.212968950980 0.000000000032 -847.212968951 16 8.438599098286e+02 -5.239328709263e+03 1.914994307879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62566156e-03 -1.10481049e-04 4.38286708e-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 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 1 1 1 1 -0.000012834 -0.016828344 -0.006817784 -0.000021193 0.016836629 -0.006810038 -0.000017514 0.000708524 -0.005005864 -0.000016966 -0.000706524 -0.005007454 -0.005868689 -0.002533050 -0.001212321 0.005851274 -0.002553289 -0.001247905 -0.005868729 0.002527298 -0.001210806 0.005846992 0.002550464 -0.001246112 -0.000030390 -0.001209667 -0.008907251 -0.000030577 0.001212046 -0.008912614 0.000698004 -0.009055836 -0.001196373 -0.000677030 -0.009055225 -0.001189287 0.000695810 0.009056700 -0.001192603 -0.000685158 0.009055876 -0.001187948 0.008089973 -0.005693392 0.001146760 -0.008087197 -0.005675905 0.001208969 0.008088174 0.005698287 0.001148797 -0.008090321 0.005670168 0.001211239 0.000000621 -0.008213822 0.000705120 -0.000000576 0.008218281 0.000713723 -0.000014838 0.004657194 -0.004047164 0.004800285 -0.000896506 0.001333068 -0.004795494 -0.000898866 0.001372270 0.004799625 0.000898250 0.001332739 -0.000012501 -0.004655078 -0.004050205 -0.004796356 0.000896273 0.001372516 -0.000629680 -0.002145839 0.000347832 0.000628194 -0.002147236 0.000335122 -0.000630011 0.002145814 0.000348988 0.000627404 0.002147056 0.000335108 0.004262464 -0.002694729 0.000821176 -0.004254670 -0.002698277 0.000848688 0.004260561 0.002695944 0.000822502 -0.004256444 0.002696237 0.000850464 0.005658200 0.004016985 0.006533518 0.000028977 -0.001143982 0.008388953 -0.005615056 0.004017722 0.006568872 0.000028026 0.001139519 0.008391684 0.005660386 -0.004016998 0.006534152 -0.005612745 -0.004022703 0.006569465 0.016836629 0.004761087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.221451717150 -847.221483580937 -0.000031863787 -847.221478670261 0.000004910676 -847.221485525664 -0.000006855403 -847.221485672061 -0.000000146397 -847.221485687387 -0.000000015326 -847.221485687842 -0.000000000455 -847.221485687882 -0.000000000040 -847.221485687890 -0.000000000008 -847.221485688 9 8.428644526013e+02 -5.200198533866e+03 1.896071448036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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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 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|39 H 1S|2S|40 H 1S|2S 1.13243 0.85932 0.94503 0.92653 1.35192 1.08438 0.96290 0.50222 0.35659 0.16255 1.13243 0.85932 0.94503 0.92653 1.35192 1.08445 0.96284 0.50222 0.35664 0.16250 1.17446 0.81359 0.72680 0.69632 0.89717 0.77902 0.83673 0.04822 0.02183 0.00130 1.17446 0.81359 0.72680 0.69632 0.89717 0.77910 0.83665 0.04822 0.02185 0.00128 1.17436 0.81371 0.74681 0.47595 0.90355 0.91412 0.77691 -0.08435 -0.16096 0.21187 1.17436 0.81371 0.74681 0.47597 0.90324 0.91413 0.77720 -0.08359 -0.16089 0.21114 1.17436 0.81371 0.74681 0.47595 0.90354 0.91413 0.77691 -0.08436 -0.16105 0.21193 1.17436 0.81371 0.74681 0.47596 0.90325 0.91412 0.77721 -0.08357 -0.16091 0.21120 1.17425 0.81410 0.72738 0.71115 0.94064 0.91436 0.85181 0.24138 0.22176 0.14272 1.17425 0.81410 0.72738 0.71115 0.94064 0.91433 0.85184 0.24138 0.22173 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0.25493 0.51620 0.25494 0.51620 0.25493 0.51203 0.26353 0.51410 0.25950 0.51203 0.26352 0.51410 0.25950 0.51203 0.26355 0.51203 0.26350 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 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 H H H H -0.283873 -0.283873 0.004575 0.004579 0.228023 0.227914 0.228069 0.227863 -0.739549 -0.739548 -0.385059 -0.385032 -0.385052 -0.385036 -0.259589 -0.259600 -0.259569 -0.259620 -0.536199 -0.536199 0.219460 0.242133 0.242127 0.242130 0.219460 0.242130 0.275831 0.275820 0.275810 0.275841 0.228859 0.228862 0.228857 0.228863 0.224446 0.226397 0.224453 0.226397 0.224422 0.224478 0.00000 1.02850001e-03 -9.30656193e-05 4.51761349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0026 -0.0002 1.1483 1.1483 -108.3335 -120.4042 -115.8200 0.0007 -0.0247 -0.0010 6.5191 -5.5517 -0.9674 0.0007 -0.0247 -0.0010 -1.1718 0.0273 6.4621 -0.4544 0.0078 12.2637 -0.5332 0.0149 12.0888 -0.0065 -2917.6332 -2291.9191 -832.6333 -0.0245 2.5341 -0.0060 -0.1991 5.2078 -0.1137 -838.2097 -755.5053 -455.5711 -0.0194 1.4077 -0.0550 0 -847.2214857 5.439E-9 8.052E-5 4.8467711,-4.1275258,-0.7192453,0.0005384,-0.0183332,-0.0007679 C01 [X(C18H20O2)] 0.0010285 -0.0000931 0.4517613 @ 0.000000656 -0.000124165 -0.000019908 0.000004913 0.000124196 -0.000020081 -0.000002023 0.000361772 -0.000210796 -0.000013968 -0.000361674 -0.000210860 -0.000057609 -0.000211754 0.000046468 0.000057199 -0.000210703 0.000047300 -0.000056424 0.000215936 0.000051037 0.000058416 0.000206381 0.000042861 0.000001292 0.000058400 0.000176929 -0.000000439 -0.000058438 0.000176888 0.000029235 -0.000101153 0.000027354 -0.000030514 -0.000102005 0.000028194 0.000024537 0.000104935 0.000032029 -0.000035367 0.000098155 0.000023621 0.000032477 -0.000037880 0.000000984 -0.000032408 -0.000038291 0.000002064 0.000033003 0.000037841 0.000001838 -0.000031841 0.000038369 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AuxInfo=1/0/N:9,10,19,20,15,16,17,18,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232858 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:9,10,19,20,15,16,17,18,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12829.inp" -scrdir="/scratch/" chk=000232858-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 000232858 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 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 1 1 1 1 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 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 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| 0.000362 0.000081 0.003053 0.001130 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.315452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1614.0411809032 240 560 240 72 72 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 0 248.19139999999987 AuxInfo=1/0/N:9,10,19,20,15,16,17,18,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520097 0.000000 1.491574 4.362675 0.000000 4.362674 1.491570 3.044899 0.000000 2.487246 3.742623 1.534038 2.582074 0.000000 2.487260 3.742558 1.534050 2.582081 2.554150 0.000000 3.742588 2.487301 2.582077 1.534038 1.416744 2.920763 0.000000 3.742591 2.487202 2.582080 1.534048 2.920758 1.416741 2.554149 0.000000 2.374302 5.355206 1.550772 3.887717 2.526468 2.526399 3.506644 3.506593 0.000000 5.355201 2.374298 3.887709 1.550772 3.506632 3.506590 2.526459 2.526404 4.174003 0.000000 2.874933 4.875294 2.539360 3.872942 1.419332 3.846142 2.448122 4.332618 3.194133 4.682384 0.000000 2.874996 4.875197 2.539391 3.872945 3.846160 1.419336 4.332633 2.448112 3.194015 4.682297 5.002983 0.000000 4.875245 2.875058 3.872941 2.539370 2.448118 4.332631 1.419334 3.846155 4.682374 3.194104 2.808402 5.737338 0.000000 4.875245 2.874867 3.872949 2.539379 4.332620 2.448116 3.846146 1.419334 4.682321 3.194042 5.737312 2.808383 5.002981 0.000000 4.248356 5.086052 3.847635 4.372304 2.461127 5.002233 2.839682 5.198938 4.456119 5.076306 1.408112 6.255499 2.441415 6.565726 0.000000 4.248386 5.085893 3.847664 4.372312 5.002237 2.461136 5.198941 2.839679 4.456043 5.076235 6.255478 1.408107 6.565737 2.441403 7.425244 0.000000 5.085968 4.248472 4.372298 3.847643 2.839677 5.198944 2.461130 5.002238 5.076298 4.456103 2.441414 6.565748 1.408111 6.255489 1.416366 7.559129 0.000000 5.085977 4.248267 4.372322 3.847653 5.198937 2.839686 5.002230 2.461132 5.076254 4.456052 6.565717 2.441405 6.255486 1.408107 7.559115 1.416362 7.425243 0.000000 1.469041 5.487042 2.496760 4.653044 3.019114 3.018998 4.035883 4.035790 3.754501 5.935502 3.316611 3.316463 5.021932 5.021761 4.466615 4.466370 5.207901 5.207651 0.000000 5.487051 1.469042 4.653056 2.496760 4.036178 4.035516 3.019503 3.018615 5.935516 3.754500 5.022368 5.021345 3.317352 3.315721 5.208546 5.207018 4.467407 4.465583 5.063244 0.000000 3.364909 5.030804 2.197821 3.541944 2.798903 2.798887 3.379868 3.379855 1.103672 3.434216 3.613205 3.613155 4.491182 4.491195 4.672263 4.672277 5.041680 5.041729 4.642242 5.863388 0.000000 2.595508 6.053255 2.186340 4.612569 2.748742 3.484177 3.902663 4.451368 1.103120 4.881540 2.892742 4.164936 4.856153 5.706245 4.095145 5.486038 4.944007 6.145718 3.992311 6.585611 1.794801 0.000000 2.595525 6.053106 2.186312 4.612466 3.484211 2.748549 4.451353 3.902478 1.103127 4.881429 4.165060 2.892460 5.706251 4.855943 5.486131 4.094905 6.145753 4.943799 3.992214 6.585201 1.794830 1.794943 0.000000 6.053197 2.595574 4.612526 2.186340 3.902611 4.451349 2.748702 3.484181 4.881496 1.103119 4.856121 5.706213 2.892674 4.164973 4.943973 6.145703 4.095089 5.486058 6.585446 3.992536 4.116709 5.417424 5.706925 0.000000 5.030793 3.364904 3.541929 2.197819 3.379875 3.379820 2.798921 2.798859 3.434209 1.103672 4.491233 4.491120 3.613208 3.613147 5.041735 5.041656 4.672287 4.672242 5.863369 4.642240 2.533712 4.116761 4.116666 1.794802 0.000000 6.053152 2.595452 4.612494 2.186310 4.451358 3.902513 3.484202 2.748583 4.881471 1.103128 5.706270 4.855958 4.165021 2.892524 6.145758 4.943818 5.486104 4.094952 6.585337 3.991983 4.116728 5.707000 5.417261 1.794944 1.794830 0.000000 2.525096 5.828775 2.700631 4.745157 2.166085 4.166515 3.431471 4.943974 3.138388 5.542338 1.095861 5.100449 3.904051 6.328904 2.180896 6.448541 3.440563 6.976012 3.093891 5.906828 3.810408 2.587603 3.949453 5.812050 5.214098 6.533139 0.000000 2.525236 5.828728 2.700678 4.745173 4.166570 2.166097 4.944021 3.431471 3.138213 5.542236 5.100493 1.095863 6.328969 3.904035 6.448611 2.180878 6.976089 3.440548 3.093863 5.906038 3.810284 3.949247 2.587248 6.533074 5.213948 5.811870 4.959819 0.000000 5.828748 2.525268 4.745163 2.700652 3.431472 4.944002 2.166090 4.166545 5.542320 3.138342 3.904051 6.328945 1.095861 5.100468 3.440560 6.976051 2.180890 6.448570 5.906488 3.094729 5.214038 5.812073 6.533108 2.587517 3.810386 3.949387 4.999534 7.042404 0.000000 5.828753 2.525059 4.745168 2.700655 4.943992 3.431471 4.166535 2.166091 5.542265 3.138256 6.328926 3.904035 5.100469 1.095863 6.976047 3.440549 6.448578 2.180883 5.906359 3.093020 5.214031 6.533116 5.811861 3.949309 3.810302 2.587330 7.042349 4.999522 4.959816 0.000000 4.885092 6.147028 4.713752 5.467926 3.451696 5.971575 3.935353 6.263582 5.200935 6.129908 2.174852 7.158353 3.436896 7.637015 1.095690 8.380439 2.184572 8.590893 5.061189 6.196196 5.489501 4.651879 6.190873 5.941489 6.043566 7.210277 2.515771 7.241559 4.351663 8.065200 0.000000 4.885127 6.146865 4.713782 5.467934 5.971580 3.451703 6.263586 3.935350 5.200850 6.129832 7.158332 2.174849 7.637028 3.436886 8.380441 1.095690 8.590910 2.184568 5.060924 6.194592 5.489511 6.190747 4.651636 7.210212 6.043478 5.941327 7.241485 2.515746 8.065206 4.351653 9.296832 0.000000 6.146945 4.885226 5.467920 4.713763 3.935348 6.263592 3.451699 5.971584 6.129893 5.200915 3.436895 7.637042 2.174853 7.158348 2.184570 8.590913 1.095690 8.380444 6.195526 5.062077 6.043499 5.941515 7.210265 4.651820 5.489520 6.190836 4.351666 8.065248 2.515764 7.241530 2.521815 9.632803 0.000000 6.146950 4.884992 5.467944 4.713770 6.263580 3.935357 5.971570 3.451701 6.129857 5.200867 7.637004 3.436888 7.158336 2.174849 8.590891 2.184569 8.380436 1.095690 6.195250 5.060041 6.043563 7.210233 5.941315 6.190782 5.489485 4.651689 8.065163 4.351650 7.241512 2.515754 9.632777 2.521815 9.296832 0.000000 2.140660 5.140530 2.798401 4.458627 2.710497 3.458000 3.598985 4.190895 4.154359 5.811601 2.770528 4.087548 4.334590 5.274475 3.681607 5.192176 4.377080 5.706385 1.107701 4.611224 4.928110 4.274502 4.638024 6.301374 5.857635 6.553375 2.736857 4.055316 5.222416 6.018913 4.248599 5.902018 5.294291 6.694169 0.000000 2.055392 6.577814 3.397063 5.751192 3.979723 3.979217 5.085141 5.084738 4.424194 7.006830 4.020787 4.019866 6.002548 6.001856 5.133949 5.132792 6.031206 6.030180 1.101782 6.084874 5.416954 4.506692 4.506368 7.656823 6.874877 7.656567 3.539077 3.538172 6.920038 6.919459 5.548622 5.547289 6.973102 6.971977 1.805411 0.000000 2.140625 5.139399 2.797808 4.457569 3.457233 2.709709 4.189931 3.597990 4.153926 5.810573 4.086971 2.770190 5.273576 4.333640 5.191619 3.681169 5.705673 4.376339 1.107698 4.609766 4.927537 4.637748 4.274174 6.552399 5.856702 6.300261 4.054885 2.737065 6.017928 5.221436 5.901598 4.248408 6.693489 5.293588 1.805083 1.805416 0.000000 6.577824 2.055394 5.751204 3.397062 5.085365 5.084535 3.980005 3.978941 7.006843 4.424191 6.002893 6.001532 4.021382 4.019272 6.031738 6.029661 5.134615 5.132132 6.084876 1.101782 6.874894 7.656968 7.656449 4.506895 5.416951 4.506157 6.920308 6.919209 3.539798 3.537447 6.973669 6.971424 5.549408 5.546508 5.589975 7.072894 5.588427 0.000000 5.140235 2.140669 4.458468 2.798401 3.599244 4.190373 2.710966 3.457451 5.811578 4.154554 4.335066 5.273756 2.771627 4.086682 4.377929 5.705454 3.682762 5.191170 4.610592 1.107700 5.857702 6.301546 6.553157 4.275013 4.928314 4.637987 5.222722 6.018277 2.738113 4.054464 5.295159 6.693186 4.249914 5.900929 3.956649 5.589375 4.347528 1.805412 0.000000 5.139718 2.140618 4.457759 2.797811 4.190480 3.597760 3.457791 2.709251 5.810631 4.153732 5.274319 4.333191 4.087839 2.769094 5.706619 4.375508 5.192632 3.680022 4.610403 1.107699 5.856679 6.552651 6.300126 4.637783 4.927332 4.273660 6.018589 5.221156 4.055734 2.735806 6.694486 5.292736 5.902693 4.247100 4.349014 5.589027 3.955149 1.805415 1.805084 0.000000 C18H20O2 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 0 248.19139999999987 AuxInfo=1/0/N:9,10,19,20,15,16,17,18,11,12,13,14,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:40OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4s5;s4s6;s3;s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4831841 0.3613085 0.2572486 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= 12880 NPrTT= 65460 LenC2= 12023 LenP2D= 39510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.97D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.919369850721 -847.027185423636 -0.107815572916 -847.196759893083 -0.169574469447 -847.202786901956 -0.006027008872 -847.220425054232 -0.017638152277 -847.221312907437 -0.000887853205 -847.221370098139 -0.000057190701 -847.221375160750 -0.000005062611 -847.221484866363 -0.000109705613 -847.221485558525 -0.000000692162 -847.221485529900 0.000000028625 -847.221485683337 -0.000000153437 -847.221485690128 -0.000000006791 -847.221485690734 -0.000000000606 -847.221485690856 -0.000000000122 -847.221485690897 -0.000000000041 -847.221485691 16 8.428644543476e+02 -5.200198600193e+03 1.896071479251e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208002. 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= 28920 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= 1.21D-14 1.00D-09 XBig12= 3.94D+02 9.71D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 9.72D+01 1.26D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.85D-01 6.72D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 1.12D-04 1.12D-03. 75 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.87D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.03D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.18D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 564 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.318 -0.004 204.191 0.003 0.000 129.891 418.243 -0.001 421.739 0.005 0.000 204.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4389.600S 2017-12-15T07:15:29.000+01:00 -18.75985 -18.75985 -9.96748 -9.96747 -9.92634 -9.92633 -9.91421 -9.91421 -9.91393 -9.91392 -9.90670 -9.90668 -9.90639 -9.90639 -9.90265 -9.90264 -9.90262 -9.90261 -9.88541 -9.88540 -0.92753 -0.92593 -0.79302 -0.77550 -0.72646 -0.71735 -0.67843 -0.67260 -0.65858 -0.65380 -0.60488 -0.60367 -0.57562 -0.57434 -0.55314 -0.53295 -0.51521 -0.48593 -0.47521 -0.45504 -0.43420 -0.41693 -0.41209 -0.41005 -0.40620 -0.39684 -0.39062 -0.39017 -0.38087 -0.37518 -0.37250 -0.36950 -0.35676 -0.34718 -0.33914 -0.33305 -0.32759 -0.32396 -0.32250 -0.31490 -0.31450 -0.30657 -0.30375 -0.28306 -0.26226 -0.25153 -0.22511 -0.22374 -0.22343 -0.22135 -0.20828 -0.20567 -0.04943 -0.04622 -0.03635 -0.03398 0.05925 0.06067 0.08572 0.09333 0.10128 0.10436 0.10446 0.11017 0.11881 0.12045 0.12360 0.12687 0.13544 0.13984 0.14235 0.14377 0.14451 0.15101 0.15544 0.16669 0.17032 0.17536 0.18092 0.18784 0.19144 0.19548 0.19835 0.20306 0.20413 0.21261 0.21296 0.21584 0.22860 0.23326 0.24316 0.25058 0.25072 0.25999 0.26018 0.26400 0.27836 0.28378 0.28936 0.30170 0.30954 0.31474 0.32121 0.32275 0.32793 0.33013 0.34031 0.36364 0.36894 0.37047 0.38061 0.38244 0.38690 0.38930 0.39205 0.39475 0.39881 0.41551 0.42025 0.42733 0.43843 0.44126 0.44747 0.44874 0.45348 0.46154 0.46571 0.47190 0.48128 0.48965 0.50118 0.50892 0.51137 0.53674 0.55256 0.56643 0.57132 0.58446 0.58627 0.59581 0.60171 0.62123 0.63187 0.64619 0.65458 0.67238 0.69190 0.69361 0.69400 0.72046 0.75000 0.77115 0.80400 0.81439 0.82841 0.87318 0.87649 0.88592 0.88753 0.91028 0.91309 0.95707 0.95719 0.96499 0.96584 0.97262 0.99622 1.00047 1.01142 1.03100 1.04713 1.08249 1.08664 1.08897 1.10476 1.10745 1.11753 1.11970 1.12512 1.13279 1.13868 1.15595 1.17240 1.17719 1.19157 1.21202 1.25204 1.25692 1.30800 1.30801 1.34371 1.36502 1.37926 1.38974 1.42680 1.42733 1.50670 1.54230 1.72493 1.74836 22.30078 22.41915 22.52651 22.53900 22.54708 22.57580 22.59303 22.59549 22.62272 22.66920 22.68578 22.69203 22.74426 22.75025 22.76864 22.77634 22.80202 22.83055 41.55043 41.57082 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 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 H H H H -0.283873 -0.283873 0.004578 0.004577 0.228030 0.227905 0.228078 0.227856 -0.739550 -0.739548 -0.385067 -0.385023 -0.385060 -0.385029 -0.259590 -0.259599 -0.259569 -0.259620 -0.536200 -0.536200 0.219461 0.242133 0.242127 0.242130 0.219460 0.242130 0.275832 0.275819 0.275812 0.275839 0.228859 0.228862 0.228857 0.228863 0.224446 0.226397 0.224453 0.226397 0.224421 0.224478 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 C C C C C C C C C C C C C C C C C C -0.283873 -0.283873 0.004578 0.004577 0.228030 0.227905 0.228078 0.227856 -0.035829 -0.035828 -0.109236 -0.109204 -0.109248 -0.109189 -0.030731 -0.030737 -0.030712 -0.030756 0.139096 0.139097 0.00000 6.00375780e-04 5.41205109e-06 -4.51763058e-01 2.38318474e+02 -4.31522497e-03 2.04190977e+02 3.20052958e-03 -6.87527114e-06 1.29891061e+02 -11.9738 -0.0010 -0.0007 -0.0007 1.9255 8.8712 46.9440 86.9334 91.3304 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 46.9440 86.9260 91.3257 109.7215 132.0579 153.7696 169.7747 183.4766 188.8011 203.6577 210.9995 221.7733 236.4859 246.7288 259.5464 285.9146 294.7246 323.8932 337.8617 346.8213 361.6749 403.9550 436.3153 460.8119 472.9230 505.8116 541.3849 565.4569 591.6818 605.0226 621.4431 628.9527 660.7236 723.4190 760.9806 774.6174 778.9570 781.3424 821.4619 832.4868 843.8934 858.5208 901.7514 902.8405 977.2175 979.6154 997.7132 1001.3193 1001.8294 1003.5110 1031.1271 1033.0883 1043.2417 1051.3308 1064.8924 1072.6715 1079.2386 1083.6619 1093.4825 1121.6697 1122.0009 1141.1538 1160.3023 1163.0139 1171.1419 1172.0046 1207.2923 1216.1381 1220.0495 1268.0799 1273.7746 1292.6142 1373.0876 1377.1307 1380.9451 1387.6870 1424.2442 1428.2186 1430.6300 1436.3095 1454.1763 1456.2757 1458.9828 1460.2872 1463.7322 1466.2666 1473.0353 1479.7030 1481.4974 1484.6495 1577.6504 1598.8729 1608.5472 1614.7158 2954.5909 2956.1605 2992.9489 2993.4018 3037.5809 3038.6259 3098.7517 3099.6863 3100.3086 3101.0068 3101.1349 3101.6348 3123.5175 3123.6160 3133.7858 3134.0315 3145.1887 3145.5765 3160.5398 3161.1180 4.2790 3.2478 3.7712 4.0059 2.6583 1.5566 1.2876 1.6562 3.7976 3.0345 2.2048 1.1592 1.0377 2.2423 3.6201 4.1123 3.0010 4.8351 3.8037 4.4831 4.3482 6.5210 3.7184 3.6595 4.3102 3.4994 3.6645 5.3570 3.6314 3.4146 6.2988 5.1185 6.0401 5.8132 4.5448 4.8195 1.2299 1.2760 2.9446 2.7893 2.8088 3.1814 1.3485 1.3427 1.4013 1.3574 6.3453 1.3084 1.3773 7.1222 2.2832 2.8204 3.0462 2.2850 3.5892 3.3544 1.9255 1.6047 1.8346 1.2629 1.2637 1.4519 1.5882 1.5229 1.0578 1.0612 4.3194 3.0393 1.6158 3.9238 1.5256 2.0615 11.1675 1.1967 1.5943 3.1962 1.2735 1.1331 1.8812 1.8391 1.1637 1.1753 1.0790 1.0600 1.0510 1.1079 2.0456 2.2320 1.0525 1.0663 7.3286 7.9524 6.2483 6.3764 1.0316 1.0316 1.0340 1.0340 1.1027 1.1028 1.1003 1.1001 1.1013 1.1010 1.1000 1.1000 1.0847 1.0847 1.0887 1.0888 1.0942 1.0943 1.1006 1.1006 0.0056 0.0145 0.0185 0.0284 0.0273 0.0217 0.0219 0.0329 0.0798 0.0742 0.0578 0.0336 0.0342 0.0804 0.1437 0.1981 0.1536 0.2989 0.2558 0.3177 0.3351 0.6269 0.4171 0.4578 0.5680 0.5275 0.6328 1.0092 0.7490 0.7364 1.4332 1.1930 1.5536 1.7925 1.5506 1.7038 0.4397 0.4590 1.1707 1.1389 1.1785 1.3816 0.6460 0.6448 0.7884 0.7675 3.7215 0.7729 0.8144 4.2258 1.4303 1.7735 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