Gaussian 09 GINC-KIMIK2029 CBGUSER 000184381 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 267.18980319999986 0 1 AuxInfo=1/0/N:7,6,21,20,9,5,19,18,14,8,4,17,16,11,12,10,15,13,1,3,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34FO1O1C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s10;s1s8;s2s10;s11s12;s3s11;s13;s15s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27763.inp" -scrdir="/scratch/" chk=000184381.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 000184381 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 12 13 15 5 8 10 6 22 23 7 24 25 9 26 27 9 12 28 29 11 13 14 15 14 16 30 17 17 18 19 20 31 21 32 21 33 34 1.3342 1.2168 1.2136 1.5008 1.4192 1.4136 1.5305 1.1166 1.1155 1.5292 1.1069 1.1079 1.5323 1.1061 1.1079 1.503 1.399 1.1128 1.111 1.411 1.4923 1.3918 1.5025 1.3993 1.4985 1.0959 1.4916 1.404 1.3994 1.3992 1.4006 1.0945 1.4004 1.0943 1.3965 1.0905 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 9 9 26 4 4 9 7 7 7 8 8 28 4 4 11 10 10 14 1 1 8 2 2 10 11 11 12 3 3 11 13 13 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 8 10 10 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 9 12 12 8 28 29 28 29 29 11 13 13 14 15 15 8 14 14 10 16 16 12 30 30 11 17 17 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 20 34 34 120.2766 119.9492 119.7681 114.756 108.2061 110.3586 110.2646 109.135 103.5287 110.685 109.6282 110.0085 110.4679 110.0148 105.9295 110.0298 110.5995 110.0575 109.981 110.0591 106.0445 122.4994 117.714 119.7828 113.0787 109.7805 108.9716 108.5851 110.5248 105.6321 120.1223 120.7227 119.1487 120.8242 122.2983 116.8768 119.3885 117.0609 123.5505 122.6523 119.6146 117.7329 118.0008 120.3604 121.6375 121.3645 121.8318 116.7966 121.3951 118.8404 119.7601 120.4814 119.4002 120.118 120.0345 119.3469 120.6177 119.9113 119.3778 120.7106 120.1282 119.7391 120.1323 120.0454 119.7828 120.1715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 12 12 12 4 4 9 9 4 4 13 13 4 4 11 11 10 10 15 15 10 10 14 14 1 1 8 8 2 2 10 10 3 3 11 11 13 13 18 18 13 13 17 17 15 15 16 16 16 16 31 31 17 17 32 32 18 18 33 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 9 12 9 12 11 13 11 13 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 1 14 1 14 14 15 14 15 2 16 2 16 12 30 12 30 3 17 3 17 11 30 11 30 17 18 17 18 16 19 16 19 15 19 15 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 -13.966 109.619 -137.7549 166.9383 -69.4766 43.1494 0.0583 179.3471 179.1556 -1.5557 -179.2288 1.6829 1.6709 -177.4174 44.6337 166.74 -77.1581 -77.8466 44.2597 160.3616 169.0711 -68.8226 47.2793 -61.723 176.5701 59.7263 176.6637 54.9568 -61.8869 60.0651 -61.6419 -178.4856 47.55 -73.8765 170.8818 169.6245 48.198 -67.0437 -73.8985 164.6751 49.4334 -17.3864 104.7118 -139.8563 163.3391 -74.5627 40.8691 -179.1282 0.7487 0.1807 -179.9425 -0.9287 178.7708 178.174 -2.1265 12.2639 -167.5732 -166.8332 13.3297 0.0961 -179.4975 -179.6192 0.7873 171.0458 -9.9051 -9.2435 169.8056 179.8628 -0.5491 -0.0167 179.5714 167.4073 -11.8262 -12.7505 168.016 -170.3535 9.3978 10.6023 -169.6465 0.5664 -179.183 179.793 0.0435 179.6197 -0.0286 0.3733 -179.2749 179.834 -0.3547 -0.4139 179.3974 -0.4206 179.8013 179.2231 -0.555 0.3676 -179.8099 -179.4411 0.3813 0.0491 -179.7726 179.8264 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10274 LenP2D= 33761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00553 0.00628 0.00962 0.01170 0.01278 0.01454 0.01559 0.01635 0.01703 0.01753 0.01798 0.02065 0.02085 0.02090 0.02094 0.02103 0.02104 0.02109 0.02119 0.02143 0.02668 0.03106 0.03975 0.04315 0.04362 0.04535 0.04927 0.05275 0.05698 0.05994 0.07242 0.07751 0.08068 0.09457 0.09521 0.09882 0.11673 0.12192 0.15652 0.15989 0.16000 0.16005 0.16007 0.18506 0.19270 0.21212 0.22002 0.22619 0.24039 0.24501 0.24552 0.24769 0.24978 0.24984 0.24999 0.25132 0.25344 0.28056 0.28164 0.28628 0.29968 0.30680 0.31345 0.31378 0.31859 0.32014 0.32300 0.32368 0.32563 0.32820 0.32873 0.32899 0.32948 0.33018 0.34155 0.34311 0.34324 0.34761 0.34811 0.36030 0.38391 0.40361 0.41640 0.42386 0.43708 0.44587 0.45426 0.45566 0.45651 0.46147 0.48078 0.49889 0.57893 0.81485 0.97569 RFO step: Lambda=-4.35270067D-08. 1 2 0.00121773 0.00000084 0.00000053 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.66673 2.41036 2.40504 2.88473 2.70026 2.72490 2.91653 2.09422 2.08494 2.90897 2.08931 2.09551 2.90997 2.08911 2.09391 2.87658 2.66706 2.09689 2.08884 2.71203 2.82907 2.66563 2.83317 2.63109 2.83906 2.06566 2.81021 2.68718 2.67774 2.67772 2.66305 2.06762 2.66149 2.06825 2.68103 2.06967 2.06954 2.07396 2.12875 2.08046 1.99715 1.89279 1.90826 1.92036 1.92643 1.80919 1.93772 1.89864 1.91947 1.93805 1.90334 1.86528 1.90481 1.94030 1.91173 1.91340 1.92227 1.87125 2.15920 2.05678 2.06720 1.97031 1.90929 1.94065 1.89445 1.90303 1.84111 2.09238 2.12491 2.06578 2.10370 2.14728 2.03216 2.05133 2.05809 2.17375 2.14158 2.07169 2.06976 2.05837 2.09100 2.13380 2.11009 2.11878 2.05429 2.12908 2.07032 2.08374 2.09715 2.08892 2.09708 2.09972 2.06169 2.12178 2.09570 2.06264 2.12485 2.09723 2.09333 2.09263 2.09289 2.09596 2.09433 -0.22628 1.92458 -2.39708 2.90905 -1.22328 0.73825 -0.04657 3.10100 3.10111 -0.03451 -3.08681 0.07139 0.04850 -3.07649 0.80492 2.94261 -1.30319 -1.33100 0.80669 2.84408 2.96603 -1.17946 0.85793 -1.10768 3.06286 0.99805 3.06082 0.94817 -1.11663 1.00992 -1.10273 3.11565 0.82226 -1.28911 2.96755 2.95122 0.83985 -1.18667 -1.27701 2.89480 0.86828 -0.26510 1.85469 -2.43119 2.87048 -1.29291 0.70439 -3.13542 0.00176 0.01183 -3.13418 -0.02981 3.10219 3.09574 -0.05545 0.08919 -3.07181 -3.03604 0.08614 -0.00266 -3.13921 -3.13528 0.01136 -3.13661 -0.00352 -0.00424 3.12884 -3.12887 0.00755 0.01716 -3.12961 3.06153 -0.06972 -0.06144 3.09049 -3.11905 0.01450 0.03109 -3.11854 0.00185 -3.13166 3.13303 -0.00049 3.13599 -0.00306 0.00446 -3.13459 -3.13713 0.00359 -0.00358 3.13714 -0.00438 3.13870 3.13458 -0.00553 0.00368 -3.13956 -3.13700 0.00295 0.00029 -3.13966 3.14039 0.00044 -0.00003 0.00004 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00001 0.00004 -0.00001 0.00005 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 0.00005 0.00005 -0.00002 0.00002 0.00002 0.00005 -0.00001 0.00010 0.00004 0.00013 0.00001 0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00014 -0.00017 0.00005 -0.00003 -0.00006 0.00003 -0.00006 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00000 0.00006 -0.00006 0.00000 0.00007 -0.00003 0.00013 -0.00011 -0.00006 -0.00001 -0.00007 0.00008 -0.00003 0.00008 -0.00006 0.00000 0.00012 -0.00012 0.00006 0.00007 -0.00012 0.00009 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-0.00009 -0.00002 -0.00005 0.00003 -0.00005 -0.00012 -0.00004 -0.00012 -0.00003 0.00004 0.00006 -0.00001 -0.00008 0.00001 0.00005 -0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00005 0.00005 -0.00001 0.00001 -0.00008 -0.00004 0.00003 -0.00007 -0.00005 -0.00006 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00007 -0.00010 0.00002 0.00000 0.00001 -0.00010 0.00012 -0.00007 0.00005 0.00009 -0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00006 -0.00001 0.00003 -0.00006 0.00004 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00005 -0.00008 0.00003 0.00002 -0.00001 -0.00001 -0.00012 0.00010 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00051 0.00068 0.00068 0.00044 0.00061 0.00062 -0.00030 0.00001 -0.00024 0.00007 -0.00018 -0.00012 -0.00024 -0.00018 -0.00041 -0.00038 -0.00041 -0.00052 -0.00049 -0.00052 -0.00060 -0.00058 -0.00061 0.00008 0.00006 0.00004 0.00007 0.00005 0.00003 0.00011 0.00009 0.00006 0.00009 0.00004 -0.00004 0.00010 0.00004 -0.00004 0.00010 0.00005 -0.00003 0.00000 0.00006 0.00010 -0.00032 -0.00025 -0.00022 0.00021 0.00019 0.00050 0.00048 0.00017 0.00054 0.00011 0.00049 -0.00011 -0.00029 -0.00005 -0.00023 0.00008 0.00008 -0.00027 -0.00027 -0.00040 -0.00040 -0.00004 -0.00004 -0.00028 -0.00028 -0.00027 -0.00027 -0.00027 0.00000 -0.00009 0.00018 0.00005 0.00014 0.00006 0.00014 0.00018 0.00009 -0.00010 -0.00018 0.00002 -0.00020 0.00028 0.00007 -0.00013 -0.00005 -0.00005 0.00003 -0.00015 -0.00016 0.00007 0.00006 0.00018 0.00005 0.00009 -0.00003 -0.00008 0.00005 -0.00007 0.00006 -0.00012 0.00004 0.00004 0.00003 -0.00009 0.00006 0.00006 -0.00005 0.00007 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00009 0.00011 -0.00003 0.00003 -0.00006 0.00001 0.00001 0.00003 -0.00001 0.00008 0.00003 0.00004 -0.00005 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00007 0.00001 0.00006 0.00015 -0.00028 0.00017 -0.00010 -0.00001 0.00012 -0.00009 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00005 0.00005 0.00000 0.00008 -0.00009 -0.00005 0.00013 -0.00005 0.00017 -0.00018 -0.00002 -0.00003 -0.00005 0.00008 0.00000 0.00008 -0.00008 0.00002 0.00015 -0.00017 0.00011 -0.00002 -0.00010 0.00011 -0.00001 -0.00010 -0.00004 0.00013 -0.00009 0.00011 -0.00012 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00116 0.00154 0.00147 0.00097 0.00135 0.00127 -0.00105 -0.00056 -0.00086 -0.00037 0.00010 0.00000 -0.00009 -0.00019 -0.00071 -0.00067 -0.00072 -0.00108 -0.00105 -0.00109 -0.00111 -0.00108 -0.00112 0.00010 0.00013 0.00007 0.00013 0.00015 0.00009 0.00012 0.00015 0.00009 0.00003 -0.00025 -0.00027 0.00000 -0.00027 -0.00030 0.00002 -0.00025 -0.00028 0.00044 0.00069 0.00066 -0.00005 0.00020 0.00017 0.00042 0.00055 0.00088 0.00101 0.00043 0.00077 0.00053 0.00087 -0.00128 -0.00136 -0.00137 -0.00146 -0.00028 -0.00014 -0.00061 -0.00046 0.00016 0.00008 0.00049 0.00041 -0.00008 -0.00023 -0.00022 -0.00037 0.00107 0.00103 0.00115 0.00111 -0.00052 -0.00044 -0.00044 -0.00036 -0.00018 -0.00026 -0.00015 -0.00022 0.00022 -0.00001 0.00019 -0.00004 0.00001 0.00005 0.00008 0.00013 -0.00001 -0.00003 0.00023 0.00021 0.00009 0.00004 0.00005 -0.00001 -0.00013 -0.00008 -0.00011 -0.00006 2.66661 2.41040 2.40508 2.88476 2.70018 2.72496 2.91659 2.09417 2.08501 2.90895 2.08930 2.09548 2.90999 2.08911 2.09389 2.87667 2.66717 2.09686 2.08887 2.71196 2.82908 2.66564 2.83320 2.63108 2.83914 2.06569 2.81025 2.68713 2.67778 2.67774 2.66304 2.06764 2.66148 2.06825 2.68106 2.06967 2.06954 2.07402 2.12867 2.08047 1.99721 1.89294 1.90798 1.92054 1.92633 1.80918 1.93784 1.89855 1.91944 1.93807 1.90330 1.86530 1.90482 1.94028 1.91175 1.91337 1.92222 1.87129 2.15920 2.05686 2.06711 1.97026 1.90942 1.94060 1.89462 1.90286 1.84109 2.09235 2.12486 2.06586 2.10370 2.14737 2.03208 2.05135 2.05824 2.17359 2.14169 2.07168 2.06966 2.05848 2.09099 2.13370 2.11004 2.11891 2.05420 2.12919 2.07020 2.08374 2.09717 2.08893 2.09706 2.09973 2.06167 2.12178 2.09573 2.06262 2.12484 2.09721 2.09332 2.09266 2.09288 2.09594 2.09436 -0.22512 1.92611 -2.39562 2.91002 -1.22193 0.73952 -0.04762 3.10044 3.10024 -0.03488 -3.08671 0.07139 0.04841 -3.07668 0.80421 2.94194 -1.30391 -1.33208 0.80565 2.84299 2.96492 -1.18054 0.85680 -1.10758 3.06299 0.99812 3.06095 0.94833 -1.11654 1.01004 -1.10258 3.11574 0.82229 -1.28936 2.96727 2.95123 0.83958 -1.18697 -1.27699 2.89455 0.86799 -0.26466 1.85538 -2.43053 2.87043 -1.29271 0.70456 -3.13500 0.00230 0.01271 -3.13317 -0.02938 3.10297 3.09627 -0.05458 0.08792 -3.07317 -3.03741 0.08469 -0.00295 -3.13935 -3.13588 0.01091 -3.13645 -0.00344 -0.00375 3.12925 -3.12895 0.00731 0.01695 -3.12998 3.06260 -0.06869 -0.06030 3.09160 -3.11957 0.01406 0.03066 -3.11890 0.00167 -3.13192 3.13288 -0.00071 3.13621 -0.00307 0.00465 -3.13463 -3.13712 0.00364 -0.00349 3.13727 -0.00439 3.13867 3.13480 -0.00532 0.00377 -3.13952 -3.13695 0.00294 0.00016 -3.13974 3.14028 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.006765 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342959e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 18 18 19 19 20 20 21 12 13 15 5 8 10 6 22 23 7 24 25 9 26 27 9 12 28 29 11 13 14 15 14 16 30 17 17 18 19 20 31 21 32 21 33 34 1.4112 1.2755 1.2727 1.5265 1.4289 1.442 1.5434 1.1082 1.1033 1.5394 1.1056 1.1089 1.5399 1.1055 1.1081 1.5222 1.4113 1.1096 1.1054 1.4351 1.4971 1.4106 1.4993 1.3923 1.5024 1.0931 1.4871 1.422 1.417 1.417 1.4092 1.0941 1.4084 1.0945 1.4187 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 4 6 6 22 5 5 5 7 7 24 6 6 6 9 9 26 4 4 9 7 7 7 8 8 28 4 4 11 10 10 14 1 1 8 2 2 10 11 11 12 3 3 11 13 13 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 8 10 10 6 22 23 22 23 23 7 24 25 24 25 25 9 26 27 26 27 27 9 12 12 8 28 29 28 29 29 11 13 13 14 15 15 8 14 14 10 16 16 12 30 30 11 17 17 17 18 18 16 19 19 20 31 31 21 32 32 21 33 33 20 34 34 118.8292 121.9682 119.2017 114.4283 108.4487 109.3351 110.0287 110.3761 103.6588 111.0233 108.784 109.9773 111.0422 109.0532 106.8726 109.1373 111.171 109.5338 109.6295 110.138 107.2146 123.713 117.8445 118.4416 112.8905 109.3944 111.191 108.5442 109.0358 105.4878 119.8844 121.7484 118.3606 120.5334 123.0303 116.4342 117.5326 117.9201 124.5469 122.7034 118.6992 118.5883 117.936 119.8054 122.2578 120.899 121.3971 117.7021 121.9875 118.6206 119.3893 120.1581 119.6865 120.1538 120.305 118.126 121.5689 120.0748 118.1805 121.7447 120.1623 119.939 119.8986 119.914 120.0895 119.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 8 8 8 10 10 10 5 5 10 10 5 5 8 8 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 12 12 12 4 4 9 9 4 4 13 13 4 4 11 11 10 10 15 15 10 10 14 14 1 1 8 8 2 2 10 10 3 3 11 11 13 13 18 18 13 13 17 17 15 15 16 16 16 16 31 31 17 17 32 32 18 18 33 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 9 12 9 12 11 13 11 13 7 24 25 7 24 25 7 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 1 14 1 14 14 15 14 15 2 16 2 16 12 30 12 30 3 17 3 17 11 30 11 30 17 18 17 18 16 19 16 19 15 19 15 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -12.9646 110.2701 -137.3426 166.6765 -70.0887 42.2986 -2.6684 177.6741 177.6804 -1.9771 -176.8612 4.0902 2.7787 -176.2699 46.1185 168.5994 -74.6672 -76.2608 46.2201 162.9535 169.9412 -67.5779 49.1555 -63.4656 175.4888 57.1842 175.3719 54.3263 -63.9783 57.8639 -63.1817 178.5138 47.112 -73.8608 170.0279 169.0927 48.1198 -67.9914 -73.1673 165.8598 49.7486 -15.1892 106.2659 -139.2971 164.4664 -74.0785 40.3585 -179.6461 0.1006 0.6778 -179.5754 -1.7079 177.7426 177.3727 -3.1768 5.1104 -176.0019 -173.9522 4.9355 -0.1526 -179.8634 -179.6381 0.6511 -179.7144 -0.2019 -0.243 179.2696 -179.2709 0.4323 0.9832 -179.3135 175.4126 -3.9948 -3.5204 177.0722 -178.7087 0.8307 1.7814 -178.6793 0.1062 -179.431 179.5092 -0.028 179.6787 -0.1755 0.2555 -179.5987 -179.7444 0.2054 -0.205 179.7448 -0.2511 179.8342 179.598 -0.3167 0.211 -179.8833 -179.737 0.1687 0.0163 -179.8895 179.9311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.509142 2.797249 4.870444 5.241101 4.214070 5.222270 4.886412 6.539742 6.266996 6.983355 1.738641 0.000000 6.127928 4.548276 8.393024 3.504846 2.168697 1.105614 2.194129 3.936883 3.483253 4.747975 5.984800 5.346421 5.130378 6.240856 7.316520 6.620379 7.549498 7.315034 8.923354 8.718293 9.440808 2.421798 2.560067 0.000000 5.101094 4.692237 7.582600 2.961805 2.186555 1.108896 2.171122 3.111897 2.717080 4.228973 5.252126 4.397012 4.915431 5.328911 6.617016 6.328844 7.041699 7.207527 8.416033 8.546753 9.085138 3.089205 2.462772 1.778685 0.000000 4.883412 6.224526 8.569685 4.008136 3.508671 2.195677 1.105511 3.490748 2.176507 5.446341 6.259519 4.677588 6.385681 5.943884 7.749245 7.842425 8.419313 8.842696 9.835748 10.192558 10.640402 3.884584 4.353065 2.518302 2.545427 0.000000 4.626255 5.158670 7.652824 3.164416 2.757589 2.176707 1.108051 2.919148 2.184928 4.475581 5.346001 4.128259 5.321007 5.211523 6.775709 6.753102 7.359720 7.731592 8.758897 9.066502 9.524801 2.713991 3.806495 2.555637 3.088493 1.781850 0.000000 2.930173 6.021037 6.912138 3.215494 3.579135 2.861272 2.176543 2.150072 1.109626 4.455698 4.837137 2.901594 5.729447 4.208322 6.296844 6.988522 7.228145 8.194621 8.591986 9.411004 9.588508 4.386526 4.307098 3.827186 2.623642 2.433484 3.087531 0.000000 2.490080 6.233734 6.796769 3.398221 3.945322 3.478959 2.196282 2.153272 1.105364 4.560598 4.806139 2.680165 5.890409 4.039315 6.258852 7.119234 7.277573 8.371911 8.632199 9.565195 9.681934 4.380566 4.934195 4.350650 3.774469 2.584966 2.479036 1.762996 0.000000 2.656168 5.841588 2.426825 3.963739 5.489193 6.258318 5.985300 3.472963 4.701783 3.459956 2.171973 2.181288 4.689199 1.093101 2.650817 4.913018 4.130206 6.308831 5.066567 6.951414 6.423044 5.963904 5.940643 7.309608 6.337917 6.856225 6.169292 4.982988 4.741941 0.000000 8.350736 2.430239 5.807587 5.153695 5.154114 6.627586 7.635775 6.512472 7.734976 4.163569 4.916860 6.942746 2.675939 6.315194 4.679726 2.160274 3.431822 1.094140 3.923047 2.190319 3.452976 4.947802 4.542477 6.880916 6.970607 8.650705 7.555738 8.272211 8.497054 7.020073 0.000000 7.429022 5.808969 2.510087 6.416180 7.511648 8.897057 9.310968 7.030074 8.550710 5.000443 4.177568 6.410733 4.716822 5.071497 2.690316 3.439137 2.161134 3.923255 1.094469 3.451543 2.191680 7.665345 7.353588 9.673420 9.054290 10.373933 9.329618 8.952781 8.941294 4.915467 5.016877 0.000000 9.926507 4.855556 6.163577 7.244267 7.526815 9.025683 9.951131 8.471218 9.840811 5.997958 6.252969 8.577982 4.684006 7.630483 5.408310 3.442811 3.921246 2.173938 3.438451 1.095222 2.182062 7.369359 6.945309 9.364586 9.297993 10.999860 9.868325 10.341814 10.523139 8.045741 2.528698 4.359762 0.000000 9.556604 6.127809 4.928509 7.736318 8.465413 9.958754 10.645114 8.679788 10.177074 6.313613 5.981508 8.372003 5.434126 7.154626 4.684283 3.932252 3.441109 3.442009 2.174749 2.183060 1.095155 8.457153 8.064540 10.531610 10.161173 11.726047 10.604476 10.625885 10.709706 7.225701 4.360194 2.533351 2.512188 0.000000 0.6060713 0.2124188 0.1585311 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10242 LenP2D= 33530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.32D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.503111499257 -942.473017187129 0.030094312127 -942.733677642412 -0.260660455283 -942.786746837753 -0.053069195341 -942.832742207231 -0.045995369478 -942.834525775394 -0.001783568163 -942.834812835222 -0.000287059828 -942.834838877637 -0.000026042415 -942.834844528734 -0.000005651097 -942.834755136138 0.000089392596 -942.834754635749 0.000000500389 -942.834755447298 -0.000000811549 -942.834755511006 -0.000000063708 -942.834755541346 -0.000000030340 -942.834755542798 -0.000000001452 -942.834755542879 -0.000000000081 -942.834755542929 -0.000000000050 -942.834755542935 -0.000000000006 -942.834755543 18 9.393189815853e+02 -5.365092435655e+03 1.900935686132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62299998e-02 -8.35633688e-01 4.29389491e-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 9 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 -0.042743763 0.038647623 0.003479329 -0.010357165 -0.077228627 -0.016821890 0.018875371 0.078276609 -0.009155358 -0.004914184 -0.001379019 -0.001148021 0.000490070 -0.018357946 0.000395714 -0.003576169 -0.005099806 0.001159984 -0.007033102 -0.002962436 -0.000806530 0.001606470 -0.005462506 0.000492287 -0.013107394 0.004648825 0.000080408 0.007805101 -0.003745685 -0.000119307 0.013040987 0.004314083 -0.000734480 0.041010241 -0.023249779 -0.003477389 0.014934783 0.067471850 0.014212616 -0.007085580 0.007106292 0.000043224 -0.017687621 -0.070313802 0.009248042 -0.008641441 -0.001830558 0.000085023 -0.006150813 0.007742839 -0.000465206 0.002374414 -0.012372936 -0.000381137 0.008542079 0.009532578 0.000038406 0.002996011 -0.012911578 0.000508976 0.008886198 0.010323737 0.000815151 -0.001568394 0.001099818 0.005348423 -0.004164155 0.003992089 -0.004928999 0.001222210 0.000273397 -0.000361240 -0.000867298 0.001949275 0.000611227 -0.000388004 0.001249232 0.000648503 0.001857018 -0.000085507 -0.000214956 -0.000386448 -0.000622788 -0.001740706 0.002992351 0.000877542 0.002843056 -0.000684388 -0.001533368 -0.000048741 -0.001522335 0.000497977 -0.000315083 -0.001423260 0.000567753 -0.000270762 0.002455786 -0.002168572 0.000489493 0.003212424 0.000753394 0.000489945 0.078276609 0.017399056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.852807665613 -942.852837165652 -0.000029500039 -942.852835662148 0.000001503503 -942.852837493072 -0.000001830923 -942.852837506355 -0.000000013283 -942.852837521230 -0.000000014875 -942.852837522032 -0.000000000802 -942.852837522090 -0.000000000058 -942.852837522099 -0.000000000009 -942.852837522082 0.000000000017 -942.852837522 10 9.382360532256e+02 -5.324029525556e+03 1.881066343215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.287401 -18.766060 -18.764490 -10.004808 -10.003826 -10.002598 -9.948276 -9.944254 -9.943789 -9.943135 -9.939462 -9.938701 -9.932420 -9.931976 -9.929796 -9.928035 -9.926940 -9.914159 -9.903041 -9.902473 -9.899858 -1.116062 -0.960305 -0.958303 -0.819808 -0.805642 -0.762901 -0.735568 -0.711852 -0.704767 -0.697972 -0.672949 -0.628176 -0.601388 -0.590293 -0.575870 -0.560349 -0.528802 -0.519301 -0.493498 -0.492670 -0.469372 -0.457849 -0.438796 -0.435848 -0.421707 -0.409738 -0.401874 -0.401073 -0.399915 -0.396822 -0.385297 -0.381412 -0.376587 -0.367912 -0.364807 -0.359266 -0.356018 -0.350091 -0.336564 -0.334729 -0.324181 -0.319991 -0.306633 -0.295870 -0.291967 -0.288557 -0.253312 -0.248429 -0.239606 -0.238859 -0.221956 -0.212490 -0.141699 -0.096910 -0.061962 -0.054486 -0.002483 0.000680 0.037172 0.073371 0.081976 0.093458 0.097908 0.113345 0.116144 0.120091 0.120589 0.127794 0.131190 0.142529 0.146688 0.149354 0.153251 0.169109 0.172342 0.179422 0.184048 0.186139 0.190951 0.195123 0.200795 0.207879 0.215832 0.218786 0.236313 0.238035 0.243025 0.245667 0.252694 0.257639 0.260286 0.269988 0.275040 0.279791 0.285640 0.291977 0.296585 0.303412 0.312479 0.316366 0.324204 0.328115 0.337597 0.340847 0.342912 0.350294 0.353793 0.356309 0.358256 0.362438 0.371054 0.374698 0.378349 0.382602 0.388516 0.392111 0.401072 0.409216 0.417103 0.428730 0.435209 0.450533 0.461712 0.465105 0.471850 0.476746 0.490537 0.493598 0.500965 0.505982 0.515155 0.521829 0.533339 0.536649 0.559691 0.575513 0.579253 0.593314 0.598281 0.607693 0.609385 0.625377 0.630510 0.673254 0.676984 0.683765 0.742420 0.759887 0.769736 0.786190 0.806961 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0.03468 -0.02915 0.00880 -0.00448 -0.00511 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86132 1.02631 0.91610 1.26575 1.26208 1.38801 0.41960 0.41405 0.50448 1.13253 0.85913 0.97457 0.87581 1.35062 1.05674 0.95664 0.41832 0.21975 0.35897 1.13255 0.85913 0.97681 0.86872 1.33512 1.06562 0.95919 0.42181 0.22208 0.35201 1.17444 0.81366 0.75276 0.48313 0.90692 0.91915 0.72916 -0.11793 -0.01729 0.19084 1.17423 0.81415 0.72317 0.63773 0.89395 0.86231 0.92897 0.08050 0.13277 0.23441 1.17427 0.81423 0.72001 0.64071 0.85589 0.90769 0.89924 0.06009 0.18348 0.16757 1.17427 0.81427 0.72110 0.63409 0.90911 0.85011 0.90389 0.18071 0.05175 0.17480 1.17436 0.81379 0.75118 0.46225 0.92310 0.90430 0.76532 -0.02789 -0.10162 0.23994 1.17423 0.81420 0.72161 0.65178 0.85453 0.90323 0.92691 0.11690 0.12119 0.22751 1.17432 0.81368 0.74081 0.54991 0.90907 0.90385 0.79602 -0.04030 -0.22102 0.23081 1.17434 0.81371 0.74904 0.49653 0.90845 0.92082 0.77730 -0.09704 -0.28643 0.23258 1.17450 0.81371 0.77558 0.37023 0.83463 0.82995 0.82926 0.00992 -0.05427 0.19607 1.17456 0.81358 0.78229 0.41313 0.93331 0.86087 0.68917 0.26090 0.10065 0.19004 1.17430 0.81395 0.74785 0.60290 0.90929 0.97482 0.76128 0.20212 0.22671 0.21846 1.17455 0.81359 0.78388 0.40151 0.93544 0.86863 0.68557 0.30444 0.08149 0.18948 1.17435 0.81370 0.75160 0.49266 0.91049 0.92441 0.77144 -0.09978 -0.25684 0.22561 1.17434 0.81369 0.75195 0.49174 0.92294 0.91390 0.77680 -0.05537 -0.28215 0.22558 1.17439 0.81396 0.75532 0.56568 0.91752 0.96450 0.72758 0.03968 0.21142 0.21413 1.17439 0.81395 0.75595 0.56342 0.91360 0.96785 0.72714 0.05564 0.18802 0.21265 1.17443 0.81410 0.75752 0.54113 0.93524 0.92807 0.73487 0.07617 0.02965 0.23748 1.17443 0.81411 0.75716 0.54318 0.94759 0.91533 0.73658 0.14280 -0.04088 0.23773 0.50719 0.24847 0.50780 0.23100 0.51442 0.26821 0.51336 0.28260 0.51464 0.26998 0.51300 0.27669 0.50879 0.25399 0.51071 0.23595 0.50242 0.18136 0.50965 0.19767 0.50979 0.19878 0.51488 0.24472 0.51478 0.24391 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 F 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 -0.188670 -0.203090 -0.193042 0.165164 -0.482176 -0.423187 -0.414111 0.095279 -0.512092 0.142850 0.310705 0.220427 -0.218498 -0.631676 -0.238581 0.292360 0.266579 -0.384185 -0.372609 -0.228658 -0.228031 0.244339 0.261198 0.217374 0.204041 0.215374 0.210307 0.237225 0.253347 0.316219 0.292678 0.291430 0.240401 0.241312 0.00000 2.49982855e-02 -9.34316507e-01 1.19856654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0635 -2.3748 0.3046 2.3951 -95.5249 -132.1199 -121.3100 1.2836 0.1981 -0.8726 20.7933 -15.8016 -4.9917 1.2836 0.1981 -0.8726 96.3860 -6.9112 -9.9250 8.6173 -38.9215 0.1746 -7.3777 7.2511 -1.7282 0.0004 -5475.4742 -2202.5823 -168.2042 -38.0127 1.5747 -92.4804 -6.6105 -7.8348 0.8251 -1384.3387 -1123.7378 -376.7879 0.5218 3.3033 -17.2836 0 -942.8528375 6.234E-9 2.094E-5 15.4593438,-11.7481228,-3.711221,0.9543399,0.1472812,-0.6487345 C01 [X(C18H13F1O2)] 0.0249983 -0.9343165 0.1198567 @ 0.000023475 -0.000024329 0.000007100 -0.000005830 -0.000039103 -0.000006769 -0.000001983 0.000043775 0.000007379 -0.000043104 0.000028414 -0.000008929 -0.000000546 -0.000012935 -0.000043475 -0.000017752 0.000009485 0.000013278 -0.000000912 -0.000005142 -0.000005941 0.000058882 -0.000049222 0.000015981 -0.000027954 0.000000967 0.000009308 0.000032682 0.000028345 -0.000025240 0.000004678 -0.000036228 0.000028344 -0.000025969 0.000094576 -0.000002932 -0.000019549 0.000015269 0.000047036 -0.000003563 -0.000029928 -0.000003857 0.000007675 -0.000032170 -0.000053928 0.000006018 0.000034527 -0.000004682 -0.000008934 -0.000026453 0.000006245 0.000009993 -0.000005408 -0.000014595 0.000011803 -0.000014916 -0.000003225 -0.000008119 -0.000015112 0.000001401 0.000000076 0.000003182 0.000000948 0.000006793 0.000000017 0.000017547 0.000006542 0.000006948 0.000028442 0.000000894 0.000005854 0.000000314 -0.000000307 0.000003849 -0.000004096 -0.000001783 0.000006188 0.000007832 -0.000001663 0.000008424 0.000012329 -0.000000260 0.000008800 -0.000006658 0.000005722 0.000009359 -0.000007101 0.000003063 0.000008512 -0.000007358 -0.000003781 -0.000007710 0.000004382 0.000002382 -0.000004274 -0.000005567 -0.000005898 -0.000007559 -0.000000719 -0.000002773 -0.000006002 -0.000002797 267.18980319999986 AuxInfo=1/0/N:7,6,21,20,9,5,19,18,14,8,4,17,16,11,12,10,15,13,1,3,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34FO1O1C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s10;s1s8;s2s10;s11s12;s3s11;s13;s15s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000184381 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.18980319999986 0 1 AuxInfo=1/0/N:7,6,21,20,9,5,19,18,14,8,4,17,16,11,12,10,15,13,1,3,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34FO1O1C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s10;s1s8;s2s10;s11s12;s3s11;s13;s15s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28373.inp" -scrdir="/scratch/" chk=000184381-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 000184381 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000028 0.004753 0.001526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.935413e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.8742831121 236 556 236 73 73 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 34 34 34 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 0 267.18980319999986 AuxInfo=1/0/N:7,6,21,20,9,5,19,18,14,8,4,17,16,11,12,10,15,13,1,3,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34FO1O1C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s10;s1s8;s2s10;s11s12;s3s11;s13;s15s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.500764 0.000000 5.020910 5.508998 0.000000 3.712557 2.950705 4.903852 0.000000 4.957689 2.742146 6.291134 1.526534 0.000000 5.064829 4.236209 7.457479 2.580877 1.543360 0.000000 4.294087 5.214108 7.566712 2.943430 2.540909 1.539363 0.000000 2.413422 4.371282 5.089447 1.428917 2.544748 2.873585 2.551849 0.000000 2.790048 5.431304 6.552939 2.602592 3.011342 2.509007 1.539887 1.522219 0.000000 4.203109 2.435483 3.725978 1.441955 2.596223 3.923122 4.372570 2.476197 3.903456 0.000000 3.685214 3.697007 2.413960 2.490189 3.903336 5.052839 5.225777 2.854807 4.373965 1.435142 0.000000 1.411172 5.111795 4.177754 2.432612 3.828459 4.274598 3.840296 1.411348 2.521002 2.791986 2.401769 0.000000 5.698235 1.275509 4.237346 2.567543 3.039384 4.557480 5.317572 3.861611 5.167577 1.497079 2.518343 4.287459 0.000000 2.402069 4.896509 2.786022 2.870685 4.396347 5.202927 5.018622 2.481757 3.838926 2.471101 1.410588 1.392314 3.821764 0.000000 4.875216 4.237124 1.272694 3.887053 5.173937 6.440721 6.704432 4.352459 5.869398 2.579346 1.499250 3.751335 2.964973 2.473949 0.000000 6.520149 2.392587 3.683477 3.914092 4.536373 6.042102 6.766525 5.053771 6.470401 2.578926 2.900377 5.150517 1.502367 4.309473 2.521561 0.000000 6.201809 3.690916 2.408982 4.416207 5.393151 6.823201 7.342217 5.252217 6.760770 2.975002 2.555801 4.956931 2.557847 3.820846 1.487098 1.421994 0.000000 7.918429 2.797643 4.858449 5.074155 5.392611 6.905641 7.787847 6.325608 7.673292 3.864800 4.317164 6.536086 2.510872 5.726456 3.815462 1.417001 2.451042 0.000000 7.385891 4.852014 2.855615 5.832664 6.779067 8.222167 8.758618 6.634044 8.150172 4.391820 3.856502 6.225556 3.850986 4.984068 2.511279 2.460536 1.416989 2.829175 0.000000 8.868819 4.206245 5.089924 6.337574 6.770982 8.282733 9.127617 7.504605 8.913632 5.029732 5.187016 7.536040 3.812891 6.552966 4.313093 2.451341 2.826024 1.409228 2.447315 0.000000 8.636803 5.058354 4.263061 6.658339 7.370818 8.866489 9.560039 7.638484 9.124855 5.243790 5.003392 7.404544 4.339058 6.242901 3.805132 2.837105 2.447782 2.451095 1.408398 1.418738 0.000000 5.543885 2.558225 6.605208 2.151549 1.108217 2.186705 2.926516 3.189000 3.624616 2.949371 4.286098 4.407131 3.097386 4.887014 5.453030 4.565781 5.531714 5.287000 6.878535 6.676619 7.369245 0.000000 5.712651 2.285329 6.423034 2.159363 1.103302 2.187464 3.494298 3.350900 3.931862 2.783302 4.156013 4.509141 2.797249 4.870444 5.241100 4.214070 5.222270 4.886412 6.539742 6.266996 6.983356 1.738641 0.000000 6.127928 4.548276 8.393024 3.504846 2.168696 1.105613 2.194129 3.936883 3.483252 4.747974 5.984800 5.346420 5.130378 6.240855 7.316520 6.620378 7.549498 7.315034 8.923354 8.718293 9.440808 2.421798 2.560067 0.000000 5.101094 4.692237 7.582600 2.961805 2.186554 1.108896 2.171121 3.111897 2.717080 4.228973 5.252126 4.397012 4.915432 5.328911 6.617016 6.328844 7.041699 7.207528 8.416034 8.546754 9.085138 3.089205 2.462772 1.778684 0.000000 4.883412 6.224525 8.569684 4.008135 3.508670 2.195677 1.105511 3.490747 2.176506 5.446341 6.259519 4.677587 6.385681 5.943883 7.749245 7.842424 8.419313 8.842696 9.835748 10.192557 10.640402 3.884583 4.353065 2.518301 2.545426 0.000000 4.626255 5.158670 7.652824 3.164416 2.757589 2.176706 1.108051 2.919148 2.184928 4.475581 5.346001 4.128259 5.321006 5.211522 6.775709 6.753102 7.359720 7.731592 8.758897 9.066501 9.524801 2.713991 3.806494 2.555636 3.088492 1.781849 0.000000 2.930173 6.021038 6.912139 3.215494 3.579135 2.861272 2.176543 2.150073 1.109626 4.455699 4.837137 2.901595 5.729448 4.208322 6.296844 6.988523 7.228146 8.194622 8.591987 9.411004 9.588508 4.386527 4.307098 3.827185 2.623642 2.433484 3.087531 0.000000 2.490080 6.233734 6.796770 3.398221 3.945322 3.478959 2.196281 2.153271 1.105365 4.560598 4.806139 2.680166 5.890409 4.039315 6.258852 7.119234 7.277574 8.371912 8.632200 9.565195 9.681935 4.380566 4.934195 4.350650 3.774469 2.584965 2.479036 1.762996 0.000000 2.656168 5.841588 2.426825 3.963739 5.489193 6.258318 5.985299 3.472963 4.701783 3.459956 2.171973 2.181288 4.689199 1.093101 2.650817 4.913018 4.130206 6.308831 5.066567 6.951414 6.423044 5.963904 5.940643 7.309607 6.337917 6.856225 6.169291 4.982988 4.741941 0.000000 8.350737 2.430239 5.807587 5.153695 5.154114 6.627586 7.635774 6.512473 7.734976 4.163569 4.916861 6.942746 2.675939 6.315194 4.679726 2.160274 3.431823 1.094140 3.923047 2.190319 3.452977 4.947802 4.542477 6.880916 6.970607 8.650704 7.555738 8.272212 8.497055 7.020074 0.000000 7.429022 5.808969 2.510087 6.416180 7.511649 8.897057 9.310967 7.030075 8.550710 5.000443 4.177568 6.410733 4.716822 5.071497 2.690316 3.439137 2.161134 3.923255 1.094468 3.451542 2.191680 7.665345 7.353588 9.673420 9.054291 10.373933 9.329618 8.952782 8.941295 4.915468 5.016877 0.000000 9.926507 4.855555 6.163577 7.244267 7.526815 9.025682 9.951130 8.471218 9.840810 5.997957 6.252968 8.577982 4.684005 7.630483 5.408309 3.442811 3.921245 2.173938 3.438451 1.095222 2.182062 7.369359 6.945308 9.364586 9.297993 10.999859 9.868324 10.341814 10.523139 8.045741 2.528698 4.359762 0.000000 9.556604 6.127809 4.928509 7.736318 8.465414 9.958754 10.645114 8.679789 10.177074 6.313614 5.981508 8.372003 5.434127 7.154626 4.684283 3.932253 3.441108 3.442010 2.174749 2.183060 1.095155 8.457154 8.064541 10.531610 10.161174 11.726047 10.604475 10.625885 10.709707 7.225701 4.360194 2.533351 2.512188 0.000000 C18H13FO2 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 0 267.18980319999986 AuxInfo=1/0/N:7,6,21,20,9,5,19,18,14,8,4,17,16,11,12,10,15,13,1,3,2/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:34FO1O1C3CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s7s8;s4;s10;s1s8;s2s10;s11s12;s3s11;s13;s15s16;s16;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s9;s9;s14;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6060713 0.2124187 0.1585311 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10242 LenP2D= 33530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.32D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.529912786904 -942.428045349477 0.101867437427 -942.737000441456 -0.308955091979 -942.800980005709 -0.063979564253 -942.849672952402 -0.048692946693 -942.852230411621 -0.002557459219 -942.852785013875 -0.000554602253 -942.852852838675 -0.000067824800 -942.852875487678 -0.000022649003 -942.852878743508 -0.000003255830 -942.852851229083 0.000027514426 -942.852851117769 0.000000111314 -942.852851405362 -0.000000287593 -942.852851481399 -0.000000076036 -942.852851520627 -0.000000039228 -942.852851522042 -0.000000001415 -942.852851522159 -0.000000000116 -942.852851522196 -0.000000000037 -942.852851522189 0.000000000007 -942.852851522 19 9.382359617837e+02 -5.324029294499e+03 1.881066198081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728669. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 8.18D+02 1.93D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.47D+02 2.81D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.30D+00 1.01D-01. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 8.12D-04 2.54D-03. 80 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.55D-07 2.77D-05. 18 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.86D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 6.07D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.241 -3.458 222.507 0.705 1.403 90.709 569.226 -1.351 582.714 1.463 10.177 149.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2986.600S 2017-10-14T02:41:47.000+02:00 -24.28740 -18.76606 -18.76449 -10.00481 -10.00383 -10.00260 -9.94828 -9.94426 -9.94379 -9.94314 -9.93946 -9.93871 -9.93242 -9.93198 -9.92980 -9.92804 -9.92694 -9.91416 -9.90304 -9.90247 -9.89986 -1.11606 -0.96031 -0.95830 -0.81981 -0.80565 -0.76290 -0.73557 -0.71185 -0.70477 -0.69797 -0.67295 -0.62818 -0.60139 -0.59029 -0.57587 -0.56035 -0.52880 -0.51930 -0.49350 -0.49267 -0.46937 -0.45785 -0.43880 -0.43585 -0.42171 -0.40974 -0.40187 -0.40107 -0.39992 -0.39682 -0.38530 -0.38141 -0.37659 -0.36791 -0.36481 -0.35927 -0.35602 -0.35009 -0.33657 -0.33473 -0.32418 -0.31999 -0.30663 -0.29587 -0.29197 -0.28856 -0.25331 -0.24843 -0.23961 -0.23886 -0.22196 -0.21249 -0.14170 -0.09691 -0.06196 -0.05449 -0.00248 0.00068 0.03717 0.07337 0.08197 0.09345 0.09791 0.11334 0.11614 0.12009 0.12059 0.12779 0.13119 0.14253 0.14669 0.14935 0.15325 0.16911 0.17234 0.17942 0.18405 0.18614 0.19095 0.19512 0.20080 0.20788 0.21582 0.21879 0.23631 0.23803 0.24302 0.24566 0.25269 0.25764 0.26028 0.26999 0.27504 0.27979 0.28564 0.29198 0.29659 0.30341 0.31248 0.31636 0.32420 0.32811 0.33760 0.34084 0.34291 0.35029 0.35379 0.35631 0.35825 0.36243 0.37105 0.37469 0.37834 0.38260 0.38851 0.39211 0.40107 0.40922 0.41710 0.42873 0.43521 0.45053 0.46171 0.46510 0.47185 0.47675 0.49054 0.49360 0.50096 0.50598 0.51516 0.52183 0.53334 0.53665 0.55969 0.57551 0.57925 0.59331 0.59828 0.60769 0.60938 0.62538 0.63051 0.67325 0.67698 0.68377 0.74242 0.75989 0.76974 0.78620 0.80696 0.82774 0.82930 0.85639 0.87145 0.87975 0.91411 0.91573 0.91875 0.92922 0.94094 0.96423 0.96848 0.97817 0.98904 0.99264 1.01340 1.02527 1.04283 1.04895 1.08018 1.09787 1.11219 1.11710 1.12546 1.13722 1.15196 1.17341 1.17563 1.19421 1.19686 1.20743 1.24083 1.25618 1.26925 1.30060 1.33782 1.37542 1.42478 1.44812 1.49173 1.65900 1.74341 1.92331 22.23706 22.41704 22.48359 22.53101 22.55895 22.56432 22.59138 22.61167 22.62583 22.64774 22.67149 22.67915 22.69677 22.70701 22.71946 22.74500 22.77290 22.80616 41.53164 41.56434 52.97944 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 F 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 -0.188672 -0.203090 -0.193038 0.165188 -0.482148 -0.423202 -0.414077 0.095273 -0.512108 0.142940 0.310659 0.220393 -0.218492 -0.631726 -0.238566 0.292356 0.266542 -0.384209 -0.372595 -0.228667 -0.228025 0.244342 0.261199 0.217373 0.204042 0.215368 0.210302 0.237228 0.253346 0.316230 0.292685 0.291433 0.240404 0.241315 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 F O O C C C C C C C C C C C C C C C C C C -0.188672 -0.203090 -0.193038 0.165188 0.023393 -0.001787 0.011592 0.095273 -0.021534 0.142940 0.310659 0.220393 -0.218492 -0.315496 -0.238566 0.292356 0.266542 -0.091525 -0.081163 0.011737 0.013290 0.00000 1.05974510e-02 -9.34295810e-01 1.22032474e-01 3.17240980e+02 -3.45818415e+00 2.22506772e+02 7.05024944e-01 1.40276212e+00 9.07086114e+01 0.0001 0.0006 0.0007 5.1072 9.1809 11.5244 35.6524 47.9317 98.0783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6077 47.8629 98.0688 113.0296 123.0775 149.3793 168.9785 200.3692 247.8718 273.2237 281.3544 287.5641 310.3283 338.6165 340.3142 384.0553 424.6331 433.6856 444.6296 457.3372 470.2330 495.5206 527.8506 539.1772 582.4159 604.8790 630.8292 671.1336 680.7332 712.1223 721.7721 726.5681 733.2108 808.2844 827.4858 850.4204 861.6533 867.9256 884.3974 902.0026 920.8854 947.3929 962.7053 992.0430 999.0807 1016.1736 1019.0986 1039.3090 1060.3816 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