Gaussian 09 GINC-KIMIK2080 CBGUSER 000291939 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,16,15,12,11,17,18,13,14,5,4,19,10,3,9,7,8,6,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s2s4;s7s8;s5;s7;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s19;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2401.inp" -scrdir="/scratch/" chk=000291939.chk nprocshared=4 mem=3GB #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 000291939 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 6 8 4 5 6 21 8 22 23 10 24 25 7 9 11 9 12 13 14 15 26 16 27 17 28 18 29 16 30 31 19 32 19 33 20 34 35 36 1.2083 1.2116 1.5313 1.5411 1.5308 1.1214 1.5147 1.1117 1.1123 1.5044 1.111 1.1102 1.4997 1.4068 1.3977 1.4974 1.3993 1.4029 1.4025 1.4008 1.0937 1.4003 1.0945 1.3955 1.0884 1.3958 1.0887 1.3965 1.0904 1.0903 1.4042 1.0881 1.4039 1.0881 1.4942 1.0979 1.0979 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 22 3 3 3 10 10 24 1 1 3 6 6 9 2 2 4 7 7 8 5 5 13 7 7 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 17 17 18 19 19 19 34 34 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 6 21 6 21 21 8 22 23 22 23 23 10 24 25 24 25 25 3 7 7 9 11 11 4 9 9 8 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 16 30 30 15 31 31 19 32 32 19 33 33 18 20 20 34 35 36 35 36 36 111.6492 109.1198 109.1318 110.1759 108.6337 108.0539 113.3572 110.4378 110.3238 109.3738 108.4283 104.529 111.971 109.1735 110.1997 109.8264 110.6816 104.7311 122.1681 122.3373 115.4888 120.42 119.5229 120.056 121.2341 121.9729 116.7822 121.1191 119.7556 119.1247 120.2571 120.3705 119.372 119.9332 119.4512 120.6143 120.0522 119.3215 120.6263 120.3446 120.0377 119.6176 120.3318 120.0944 119.5737 120.1089 119.7598 120.1311 120.0921 119.7658 120.142 120.33 119.7125 119.9572 120.3437 119.6942 119.9615 119.2778 120.3677 120.3493 112.3426 112.3859 110.5402 106.9634 107.1567 107.1525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 5 5 21 21 3 3 22 22 23 23 3 3 24 24 25 25 1 1 3 3 6 6 11 11 6 6 9 9 2 2 4 4 7 7 8 8 5 5 14 14 5 5 13 13 7 7 26 26 9 9 27 27 10 10 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 33 17 17 17 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 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 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 1 7 1 7 1 7 2 9 2 9 2 9 13 14 13 14 13 14 9 11 9 11 8 12 8 12 15 26 15 26 7 12 7 12 16 27 16 27 17 28 17 28 18 29 18 29 16 30 16 30 15 31 15 31 19 32 19 32 19 33 19 33 12 31 12 31 18 20 18 20 17 20 17 20 34 35 36 34 35 36 67.1704 -55.9599 -171.0168 -54.8583 -177.9886 66.9545 -172.7266 64.1431 -50.9138 172.5478 50.7114 -63.7949 -66.0335 172.1301 57.6238 52.1526 -69.6838 175.8099 -130.7634 48.3772 106.3232 -74.5362 -12.219 166.9217 -146.063 35.1073 -22.349 158.8214 91.0711 -87.7585 -80.5378 99.6911 40.9235 -138.8476 156.076 -23.6951 157.3395 -22.2969 -21.7996 158.5641 -0.3356 179.9251 179.2989 -0.4404 -179.8492 0.5599 0.5131 -179.0778 174.6256 -5.6335 -6.5541 173.1868 0.0942 -179.8744 -179.6503 0.3811 -179.6939 0.4141 0.0795 -179.8125 179.6484 -0.5136 -0.1247 179.7133 -0.2398 179.9413 179.3462 -0.4726 0.1786 -179.9478 -179.8531 0.0204 0.0172 -179.7869 179.9097 0.1056 0.0734 179.7994 -179.7655 -0.0394 -0.1066 -179.9796 179.7116 -0.1614 -0.069 -179.2486 179.7346 0.5551 0.0238 179.2035 -179.7015 -0.5218 -150.039 -29.3462 90.3191 30.7903 151.4832 -88.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 216 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 36 36 36 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= 59808 LenC2= 10357 LenP2D= 33833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.58D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00231 0.00459 0.00664 0.00844 0.01206 0.01476 0.01521 0.01575 0.01737 0.02026 0.02072 0.02076 0.02083 0.02093 0.02095 0.02096 0.02099 0.02107 0.02109 0.02112 0.02120 0.02151 0.02625 0.03317 0.03714 0.03953 0.04600 0.05055 0.05363 0.05507 0.06151 0.07153 0.07269 0.09335 0.09582 0.10066 0.12980 0.14539 0.15440 0.15727 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16031 0.16056 0.16231 0.21117 0.21996 0.22005 0.22103 0.22650 0.22954 0.24239 0.24493 0.24624 0.24979 0.24995 0.25005 0.25123 0.26420 0.28033 0.28763 0.30176 0.31492 0.31722 0.31856 0.32187 0.32388 0.32484 0.32517 0.32676 0.33654 0.33836 0.33913 0.34018 0.34301 0.34394 0.34773 0.34801 0.34972 0.35007 0.35031 0.35229 0.39892 0.41544 0.41550 0.41667 0.44714 0.45074 0.45314 0.45463 0.45527 0.45663 0.46312 0.48761 0.76074 0.99482 RFO step: Lambda=-1.21711333D-08. 1 2 3 0.00179251 0.00000169 0.00000000 0.00000104 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.38834 2.39030 2.93124 2.97377 2.88920 2.08812 2.88416 2.08694 2.09812 2.87221 2.09374 2.09142 2.84083 2.69959 2.67802 2.83561 2.67897 2.67995 2.67690 2.66315 2.06931 2.66246 2.06929 2.66546 2.07474 2.66863 2.07415 2.68201 2.07003 2.06994 2.68210 2.07325 2.67923 2.07319 2.87086 2.08706 2.08704 2.09289 1.92888 1.92801 1.91921 1.92919 1.88550 1.87174 1.97599 1.94253 1.90511 1.89507 1.87095 1.86993 1.99044 1.85449 1.90512 1.92090 1.92522 1.86220 2.13148 2.11898 2.03221 2.11424 2.08129 2.08741 2.12745 2.12393 2.03115 2.10997 2.08939 2.08321 2.10552 2.11792 2.05974 2.09947 2.06143 2.12227 2.09885 2.06195 2.12234 2.11176 2.08627 2.08512 2.11161 2.08533 2.08622 2.09605 2.09469 2.09244 2.09512 2.09502 2.09302 2.11314 2.08802 2.08202 2.11323 2.08700 2.08295 2.05685 2.11241 2.11379 1.94720 1.94668 1.93672 1.88580 1.87194 1.87199 1.20158 -0.93886 -2.99922 -0.93896 -3.07940 1.14342 -3.00153 1.14122 -0.91915 3.01080 0.89163 -1.11049 -1.13253 3.03149 1.02937 0.91042 -1.20875 3.07232 -2.44073 0.73525 1.70209 -1.40511 -0.34934 2.82664 -2.52597 0.65413 -0.35940 2.82070 1.65530 -1.44778 -1.33572 1.80712 0.74625 -2.39410 2.79644 -0.34391 2.93236 -0.23318 -0.24336 2.87429 -0.07546 3.10379 3.09017 -0.01378 -3.10694 0.02847 0.01108 -3.13669 3.04006 -0.13905 -0.13995 2.96412 0.00639 3.13793 -3.09814 0.03340 3.13841 -0.01246 -0.00438 3.12793 -3.14035 0.00804 0.00246 -3.13234 -0.00094 3.13770 -3.13613 0.00250 0.00378 3.13882 -3.12740 0.00763 -0.00048 3.13646 -3.13280 0.00415 0.00439 -3.13582 3.13918 -0.00102 -0.00656 3.14158 3.13799 0.00294 0.00716 -3.11729 -3.12980 0.02893 -0.00909 3.11535 3.13112 -0.02763 -2.62416 -0.51336 1.57269 0.53514 2.64593 -1.55120 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00072 0.00063 -0.00006 -0.00010 0.00003 -0.00001 0.00016 0.00027 -0.00002 0.00009 -0.00016 -0.00017 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00007 0.00005 0.00011 0.00009 0.00003 0.00005 -0.00008 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00028 -0.00027 -0.00027 -0.00025 -0.00025 -0.00025 2.38834 2.39038 2.93132 2.97353 2.88920 2.08814 2.88413 2.08695 2.09812 2.87227 2.09375 2.09142 2.84076 2.69960 2.67800 2.83546 2.67897 2.67993 2.67686 2.66313 2.06930 2.66243 2.06929 2.66544 2.07474 2.66864 2.07415 2.68200 2.07002 2.06994 2.68209 2.07324 2.67921 2.07319 2.87085 2.08705 2.08703 2.09288 1.92888 1.92786 1.91916 1.92931 1.88561 1.87170 1.97610 1.94251 1.90516 1.89496 1.87099 1.86985 1.99045 1.85457 1.90521 1.92089 1.92511 1.86214 2.13146 2.11897 2.03223 2.11421 2.08131 2.08742 2.12725 2.12392 2.03135 2.10992 2.08939 2.08326 2.10556 2.11787 2.05976 2.09944 2.06146 2.12227 2.09883 2.06193 2.12238 2.11175 2.08630 2.08510 2.11161 2.08534 2.08622 2.09606 2.09469 2.09243 2.09513 2.09503 2.09300 2.11314 2.08802 2.08202 2.11322 2.08700 2.08297 2.05685 2.11242 2.11378 1.94720 1.94670 1.93669 1.88580 1.87195 1.87200 1.20189 -0.93847 -2.99876 -0.93872 -3.07908 1.14382 -3.00111 1.14172 -0.91857 3.01123 0.89202 -1.11012 -1.13219 3.03178 1.02964 0.91085 -1.20837 3.07268 -2.44016 0.73574 1.70267 -1.40461 -0.34894 2.82696 -2.52674 0.65337 -0.36020 2.81991 1.65438 -1.44869 -1.33327 1.80976 0.74880 -2.39136 2.79885 -0.34131 2.93163 -0.23385 -0.24401 2.87370 -0.07546 3.10386 3.09010 -0.01376 -3.10699 0.02846 0.01108 -3.13665 3.04079 -0.13841 -0.13924 2.96475 0.00633 3.13783 -3.09811 0.03339 3.13857 -0.01219 -0.00441 3.12801 -3.14051 0.00786 0.00248 -3.13233 -0.00093 3.13771 -3.13616 0.00248 0.00385 3.13887 -3.12729 0.00773 -0.00045 3.13652 -3.13288 0.00409 0.00436 -3.13582 3.13917 -0.00101 -0.00660 3.14156 3.13793 0.00291 0.00713 -3.11730 -3.12985 0.02890 -0.00906 3.11536 3.13112 -0.02765 -2.62443 -0.51363 1.57243 0.53488 2.64568 -1.55144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.007925 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.654418e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 20 6 8 4 5 6 21 8 22 23 10 24 25 7 9 11 9 12 13 14 15 26 16 27 17 28 18 29 16 30 31 19 32 19 33 20 34 35 36 1.2639 1.2649 1.5511 1.5737 1.5289 1.105 1.5262 1.1044 1.1103 1.5199 1.108 1.1067 1.5033 1.4286 1.4171 1.5005 1.4177 1.4182 1.4166 1.4093 1.095 1.4089 1.095 1.4105 1.0979 1.4122 1.0976 1.4193 1.0954 1.0954 1.4193 1.0971 1.4178 1.0971 1.5192 1.1044 1.1044 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 8 22 3 3 3 10 10 24 1 1 3 6 6 9 2 2 4 7 7 8 5 5 13 7 7 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 13 13 19 14 14 19 17 17 18 19 19 19 34 34 35 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 6 21 6 21 21 8 22 23 22 23 23 10 24 25 24 25 25 3 7 7 9 11 11 4 9 9 8 12 12 13 14 14 15 26 26 16 27 27 17 28 28 18 29 29 16 30 30 15 31 31 19 32 32 19 33 33 18 20 20 34 35 36 35 36 36 110.5164 110.4668 109.9627 110.5342 108.0312 107.2425 113.2161 111.2988 109.1547 108.5793 107.1973 107.1389 114.0441 106.2544 109.1556 110.0596 110.3068 106.696 122.1246 121.4085 116.4368 121.1372 119.2489 119.5998 121.8937 121.692 116.3764 120.8926 119.7134 119.3592 120.6375 121.3478 118.0147 120.2905 118.1112 121.5973 120.2551 118.1413 121.6011 120.9952 119.5342 119.4685 120.9864 119.4807 119.5318 120.0947 120.0172 119.888 120.0418 120.0358 119.9214 121.0738 119.635 119.2907 121.0793 119.5765 119.3442 117.8486 121.0324 121.1115 111.5665 111.5364 110.9659 108.0485 107.2541 107.2573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 5 5 21 21 3 3 22 22 23 23 3 3 24 24 25 25 1 1 3 3 6 6 11 11 6 6 9 9 2 2 4 4 7 7 8 8 5 5 14 14 5 5 13 13 7 7 26 26 9 9 27 27 10 10 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 33 17 17 17 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 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 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 1 7 1 7 1 7 2 9 2 9 2 9 13 14 13 14 13 14 9 11 9 11 8 12 8 12 15 26 15 26 7 12 7 12 16 27 16 27 17 28 17 28 18 29 18 29 16 30 16 30 15 31 15 31 19 32 19 32 19 33 19 33 12 31 12 31 18 20 18 20 17 20 17 20 34 35 36 34 35 68.8455 -53.7926 -171.8429 -53.7987 -176.4368 65.5129 -171.9748 65.3872 -52.6631 172.5061 51.0866 -63.6264 -64.889 173.6914 58.9784 52.1634 -69.2562 176.0308 -139.8435 42.1267 97.5227 -80.5071 -20.0156 161.9546 -144.7274 37.479 -20.5922 161.6142 94.842 -82.9516 -76.531 103.5403 42.7571 -137.1716 160.2241 -19.7046 168.0118 -13.3603 -13.9433 164.6846 -4.3233 177.8339 177.0536 -0.7893 -178.0146 1.6313 0.6347 -179.7193 174.1828 -7.9668 -8.0188 169.8316 0.3659 179.7899 -177.5103 1.9138 179.8179 -0.714 -0.2511 179.217 -179.9288 0.4605 0.1407 -179.47 -0.0539 179.7767 -179.6873 0.1433 0.2166 179.8411 -179.1871 0.4374 -0.0275 179.7061 -179.496 0.2377 0.2513 -179.6692 179.8619 -0.0586 -0.3758 179.9993 179.7934 0.1685 0.4103 -178.6077 -179.3242 1.6578 -0.5208 178.4964 179.3999 -1.5829 -150.3531 -29.4135 90.1088 30.6611 151.6006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 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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 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 1.13245 0.85918 0.97487 0.84755 1.13620 1.23567 1.03102 0.32464 0.34211 0.25970 1.13245 0.85920 0.97467 0.83962 1.10828 1.25040 1.04557 0.30514 0.33527 0.31376 1.17429 0.81399 0.72143 0.62656 0.88025 0.86389 0.89480 0.10183 0.03372 0.10187 1.17423 0.81410 0.72117 0.68312 0.87066 0.91057 0.91499 0.08706 0.18978 0.21272 1.17423 0.81407 0.71880 0.72777 0.88985 0.92645 0.87056 0.12494 0.26140 0.13359 1.17454 0.81364 0.78972 0.35248 0.81796 0.89620 0.78567 0.12898 0.09636 0.10667 1.17431 0.81367 0.75526 0.44821 0.87503 0.93662 0.81541 -0.00073 -0.12487 0.07640 1.17454 0.81369 0.79179 0.33943 0.81940 0.91492 0.76591 0.11907 0.09361 0.12503 1.17432 0.81370 0.75363 0.46529 0.89208 0.91421 0.82139 -0.04225 -0.06024 0.10083 1.17435 0.81391 0.75448 0.37681 0.89994 0.90384 0.80176 -0.16907 -0.21436 0.11123 1.17436 0.81396 0.75515 0.54967 0.88448 0.93803 0.80296 0.16016 0.10840 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1.6012 -0.8198 1.8431 -108.0221 -109.4654 -123.2393 11.5848 -0.6125 -10.1381 5.5535 4.1102 -9.6637 11.5848 -0.6125 -10.1381 -17.2005 41.9141 -16.0941 -11.7983 60.1976 -1.6101 22.4089 -5.7068 6.9489 -10.3979 -5769.8783 -1581.3198 -628.8762 246.5783 -133.8378 240.0772 20.4241 -6.7327 45.8104 -1303.5080 -1145.1470 -370.5991 -79.5224 20.1276 23.5974 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:20,16,15,12,11,17,18,13,14,5,4,19,10,3,9,7,8,6,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s2s4;s7s8;s5;s7;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s19;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.485052 0.000000 2.447431 3.682237 0.000000 3.627830 2.443215 1.551148 0.000000 3.362901 4.013312 1.573653 2.567770 0.000000 1.263854 4.236431 1.528899 2.530234 2.549857 0.000000 2.416093 3.699709 2.577593 2.921111 3.300419 1.503300 0.000000 4.221990 1.264894 2.569418 1.526231 3.156080 2.977908 2.548255 0.000000 3.694950 2.417820 2.943139 2.572139 3.518376 2.553752 1.428560 1.500542 0.000000 3.413111 5.506586 2.595290 3.940103 1.519907 3.120641 4.082875 4.591142 4.676238 0.000000 2.871322 4.875655 3.865492 4.332251 4.440418 2.519932 1.417146 3.840513 2.459476 4.912199 0.000000 4.872587 2.869017 4.350651 3.870391 4.753549 3.846783 2.461330 2.519378 1.417650 5.859790 2.831270 0.000000 4.058283 6.501523 3.324677 4.654619 2.553076 4.028382 5.235832 5.608425 5.871434 1.418166 6.088050 7.138585 0.000000 3.662655 6.187245 3.569510 4.918325 2.560642 3.551982 4.214151 5.256974 4.965531 1.416552 4.663047 5.941300 2.430015 0.000000 4.278025 5.106874 5.013256 5.200030 5.464966 3.819071 2.451332 4.333413 2.833730 6.045066 1.409277 2.449790 7.312219 5.689074 0.000000 5.106282 4.276952 5.208709 5.014656 5.594307 4.338457 2.835726 3.817038 2.451021 6.452961 2.450756 1.408915 7.772711 6.255839 1.419259 0.000000 4.792199 7.852958 4.602479 6.010689 3.854280 5.041791 6.243852 6.926191 7.035325 2.461891 6.883675 8.251892 1.410501 2.810189 8.118638 8.733192 0.000000 4.464636 7.596371 4.784218 6.218951 3.860516 4.672279 5.418067 6.646595 6.301099 2.461837 5.664901 7.243002 2.810005 1.412178 6.696132 7.417453 2.429931 0.000000 4.988410 8.357468 5.232120 6.707617 4.393253 5.335441 6.344038 7.398150 7.243875 2.873370 6.719913 8.321464 2.463838 2.464043 7.867373 8.598875 1.419304 1.417789 0.000000 6.192791 9.869152 6.698420 8.195130 5.912180 6.699912 7.696571 8.895812 8.673304 4.392353 7.922128 9.709805 3.858279 3.859403 9.043855 9.877010 2.558422 2.558113 1.519195 0.000000 2.555391 4.563784 1.104986 2.190297 2.184915 2.135431 3.465016 3.511724 3.967218 2.769005 4.647379 5.384371 3.006624 3.910092 5.895528 6.202095 4.228764 4.914214 5.068071 6.462871 0.000000 4.538002 2.574594 2.206834 1.104359 2.776396 3.498142 3.961631 2.150128 3.471244 4.174709 5.378712 4.658901 4.705445 5.316160 6.202431 5.903535 6.109757 6.593111 6.955122 8.448091 2.583403 0.000000 3.712337 2.972388 2.183793 1.110277 3.523982 2.812317 3.225509 2.136380 2.989714 4.753481 4.538335 4.211866 5.329665 5.725745 5.412740 5.280163 6.634050 6.958286 7.374913 8.816235 2.472622 1.781848 0.000000 4.309900 3.993500 2.163329 2.681966 1.107957 3.473529 4.201503 3.401815 4.150354 2.166309 5.435776 5.350398 2.754164 3.368464 6.391787 6.354484 4.121491 4.555774 4.883823 6.379170 2.529408 2.425091 3.672082 0.000000 3.750511 3.578143 2.200956 2.829621 1.106732 2.777821 2.998088 2.836255 2.989699 2.168532 4.044467 4.022581 3.442295 2.674153 4.852983 4.842220 4.614116 4.074436 4.892985 6.388012 3.095446 3.133494 3.864007 1.776793 0.000000 2.530802 5.825122 4.180871 4.930962 4.761423 2.690135 2.160968 4.706537 3.440647 4.923071 1.095031 3.926026 5.972668 4.540474 2.191407 3.453921 6.583775 5.321200 6.314318 7.388314 4.771760 5.979444 5.077601 5.824093 4.532469 0.000000 5.820422 2.524132 4.954985 4.193161 5.274301 4.713109 3.442231 2.691912 2.161743 6.511356 3.925967 1.095021 7.769927 6.688216 3.453151 2.191110 8.952358 8.033266 9.093033 10.516374 5.989509 4.788939 4.547021 5.686137 4.503615 5.020505 0.000000 4.420865 6.379667 3.290824 4.410115 2.756589 4.297670 5.578538 5.562266 6.074980 2.179825 6.594934 7.408001 1.097908 3.428496 7.833058 8.188390 2.172227 3.907811 3.451777 4.729706 2.742783 4.267960 5.004298 2.603569 3.789812 6.559323 7.953556 0.000000 3.749420 5.794114 3.718953 4.893388 2.768704 3.463579 3.721679 4.909838 4.399102 2.177535 4.012226 5.185350 3.428124 1.097594 4.861306 5.386639 3.907721 2.174159 3.451869 4.731226 4.320722 5.398296 5.730925 3.674358 2.443489 4.011940 5.942237 4.340819 0.000000 4.943164 6.180299 5.985610 6.265019 6.399798 4.693567 3.443567 5.428688 3.929132 6.823568 2.174977 3.440560 8.072629 6.300226 1.095410 2.182572 8.753678 7.154208 8.361121 9.418772 6.815020 7.279998 6.440565 7.370225 5.790078 2.531054 4.360244 8.669694 5.442963 0.000000 6.179500 4.940954 6.273947 5.991249 6.595203 5.433727 3.931084 4.692618 3.443536 7.456169 3.441553 2.174814 8.801778 7.189563 2.182896 1.095367 9.745193 8.319774 9.552136 10.799684 7.280412 6.825811 6.241911 7.313497 5.775032 4.361005 2.531042 9.232861 6.258607 2.511491 0.000000 5.567105 8.659073 5.359104 6.708286 4.725608 5.889851 7.179276 7.753668 7.964393 3.450481 7.854497 9.226772 2.173373 3.907256 9.127140 9.748356 1.097115 3.426611 2.177549 2.761057 4.810445 6.712559 7.253154 4.837442 5.571715 7.519393 9.908697 2.493109 5.004792 9.765437 10.776285 0.000000 5.056152 8.239043 5.634770 7.037664 4.733722 5.316652 5.859422 7.302389 6.777306 3.449758 5.862903 7.563433 3.907039 2.174224 6.757588 7.554793 3.427196 1.097087 2.176747 2.762121 5.857761 7.483382 7.775135 5.488095 4.760708 5.449091 8.383977 5.004844 2.494695 7.065615 8.374853 4.337588 0.000000 6.790094 10.274400 7.318683 8.792766 6.410407 7.239199 8.074657 9.341569 9.022287 4.913547 8.183357 9.943874 4.613218 4.120517 9.189465 10.019986 3.429874 2.728928 2.182013 1.104423 7.219258 9.069693 9.480002 6.913027 6.722182 7.660151 10.742646 5.558897 4.818484 9.487234 10.875147 3.751595 2.525784 0.000000 6.942175 10.413417 7.227249 8.681250 6.406159 7.411673 8.495277 9.486353 9.408232 4.912140 8.836203 10.501915 4.114051 4.616184 9.990468 10.766502 2.722811 3.432691 2.181630 1.104412 6.886219 8.814590 9.301349 6.710066 6.973528 8.341279 11.261322 4.808981 5.564189 10.419523 11.708823 2.513537 3.758883 1.787535 0.000000 6.067560 10.275441 6.939185 8.477354 6.377257 6.765647 7.799460 9.219653 8.903555 4.886489 7.911561 9.949718 4.354147 4.348608 9.072025 10.025919 3.092061 3.083179 2.176831 1.107512 6.631278 8.826564 8.985623 6.941299 6.893527 7.248939 10.825823 5.185822 5.176566 9.373368 10.959832 3.204609 3.190425 1.780993 1.781021 0.000000 0.6628540 0.1957588 0.1703869 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= 226 227 227 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 59808 LenC2= 10295 LenP2D= 33465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.75D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.491782645368 -844.610791912947 -0.119009267580 -844.713187380013 -0.102395467065 -844.099845015679 0.613342364334 -844.797419731341 -0.697574715662 -844.848094474237 -0.050674742896 -844.848268077665 -0.000173603428 -844.848306969434 -0.000038891769 -844.848316659054 -0.000009689621 -844.848251428089 0.000065230965 -844.848251291727 0.000000136362 -844.848251796238 -0.000000504511 -844.848251902764 -0.000000106526 -844.848251939110 -0.000000036346 -844.848251940125 -0.000000001015 -844.848251940184 -0.000000000059 -844.848251940183 0.000000000000 -844.848251940176 0.000000000007 -844.848251940 18 8.415990396233e+02 -4.859976252070e+03 1.726971011363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57835384e-01 6.29969863e-01 -3.22534567e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037617085 0.044538644 0.055146475 0.048803010 -0.047342852 -0.040427355 -0.003741488 -0.004052135 0.013097297 -0.002510577 -0.013193989 0.006514086 0.001839279 -0.006204964 -0.012338988 0.029761435 -0.041926486 -0.044516554 -0.008388564 -0.003018811 0.006008749 -0.039070356 0.037601361 0.033712680 -0.000600689 -0.008884978 -0.002360458 0.007791390 -0.003849396 -0.005412751 -0.003380027 0.011479491 0.003877937 0.010781962 -0.001842255 -0.007305008 0.000324019 -0.003794418 0.002531439 0.003155011 0.002774908 -0.000944216 -0.004586454 0.012454452 0.003588561 0.010978681 -0.002708094 -0.007428548 -0.002380730 -0.002463565 0.002135469 -0.000080504 0.003834344 -0.000873985 -0.005815712 0.002808984 -0.001760156 -0.010307074 0.005812770 0.000902521 0.005392929 0.005469370 -0.006189131 0.002315836 0.003581320 -0.001982520 0.000513846 0.003521018 -0.000823751 0.000943717 0.000074496 0.003767779 -0.000779842 0.000938260 0.002264116 -0.001479625 -0.000673619 0.000826991 -0.000535302 -0.001562570 0.000597912 0.001157491 -0.005992549 0.001180531 0.005078709 0.001565528 -0.002542554 0.000481034 0.003434396 -0.000470921 0.002723898 0.001520002 -0.001644585 -0.005323369 -0.001969828 0.001452259 -0.001583606 0.005266730 -0.002051215 0.000661792 0.003452861 -0.002906140 -0.002887433 -0.003446409 0.000599057 -0.001635602 0.002797983 0.003774976 0.055146475 0.014806700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.862100569269 -844.862157337067 -0.000056767798 -844.862176621229 -0.000019284162 -844.862173749856 0.000002871373 -844.862177370694 -0.000003620838 -844.862177320479 0.000000050215 -844.862177415105 -0.000000094626 -844.862177419003 -0.000000003898 -844.862177419117 -0.000000000114 -844.862177419162 -0.000000000045 -844.862177419197 -0.000000000035 -844.862177419 11 8.405603212568e+02 -4.814340519834e+03 1.704821231433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765296 -18.762867 -10.001162 -9.995915 -9.940188 -9.939860 -9.934847 -9.934439 -9.930056 -9.929521 -9.928688 -9.920567 -9.915296 -9.912718 -9.912007 -9.902155 -9.901817 -9.900382 -9.899957 -9.890378 -0.960157 -0.957090 -0.808584 -0.780782 -0.761036 -0.717965 -0.706134 -0.698508 -0.670502 -0.659019 -0.626156 -0.595970 -0.585097 -0.569251 -0.546494 -0.527560 -0.515982 -0.482953 -0.466391 -0.452456 -0.437940 -0.424049 -0.422134 -0.415034 -0.401705 -0.398627 -0.393574 -0.387939 -0.382681 -0.371217 -0.369277 -0.368587 -0.361125 -0.353462 -0.349933 -0.339436 -0.333257 -0.326326 -0.318551 -0.317600 -0.313782 -0.301464 -0.293112 -0.290581 -0.253235 -0.250571 -0.222259 -0.214322 -0.212223 -0.203368 -0.120373 -0.093308 -0.036033 -0.032899 -0.027327 -0.018453 0.077196 0.081492 0.088600 0.091766 0.096648 0.104783 0.111800 0.115186 0.118542 0.121978 0.130999 0.135476 0.140135 0.147328 0.149903 0.155033 0.158764 0.160470 0.166443 0.175253 0.182088 0.184912 0.188393 0.196238 0.200396 0.204971 0.208175 0.216564 0.224316 0.247063 0.250787 0.251791 0.262617 0.266547 0.270346 0.274651 0.283586 0.288753 0.305166 0.308152 0.315997 0.316561 0.318608 0.326837 0.331570 0.333673 0.339884 0.343786 0.350711 0.352561 0.361503 0.363245 0.367880 0.375805 0.385769 0.394235 0.397023 0.401551 0.403692 0.409074 0.412273 0.420126 0.424332 0.432915 0.440367 0.444465 0.448773 0.461139 0.463458 0.472733 0.483026 0.493309 0.498840 0.512661 0.526137 0.531376 0.537957 0.554494 0.566072 0.583583 0.590510 0.604504 0.614837 0.622246 0.638222 0.649937 0.662834 0.669300 0.698456 0.706552 0.714160 0.724321 0.755974 0.766696 0.782714 0.794334 0.822604 0.832134 0.842285 0.860546 0.872687 0.884286 0.897046 0.906327 0.943129 0.955180 0.964025 0.966905 0.976603 0.985584 1.008830 1.031073 1.041864 1.058843 1.076065 1.082763 1.089144 1.107606 1.110480 1.124364 1.137970 1.164744 1.181829 1.194879 1.206495 1.239770 1.273850 1.283422 1.311464 1.342837 1.377922 1.420754 1.463544 1.479120 1.665907 1.734941 22.270968 22.354200 22.477202 22.538891 22.553944 22.559900 22.579953 22.582187 22.613040 22.623258 22.658591 22.666279 22.679061 22.682860 22.697745 22.717278 22.764067 22.793480 41.534301 41.563683 29.116930 29.116666 15.955399 15.954732 15.952268 15.952117 15.955555 15.955732 15.953981 15.954015 15.956508 15.955123 15.956412 15.956607 15.955239 15.954510 15.954654 15.954921 15.954948 15.956158 2.610559 2.632037 1.540584 1.459788 1.459740 1.555646 1.676257 1.564853 1.597405 1.507578 1.667956 1.569535 1.477798 1.468717 1.403680 1.402625 1.388924 1.556495 1.246565 1.059755 1.541014 1.233591 1.181425 1.345929 1.289152 1.345729 1.475483 1.557405 1.329558 1.878027 1.055038 1.211776 1.322796 1.466806 1.288309 1.343121 1.352663 1.415365 1.550167 1.662259 1.391430 1.167747 1.478409 1.383455 1.420363 1.293806 1.142483 1.937188 2.135664 1.815026 1.833643 1.661612 1.361988 1.484099 1.786240 1.680719 1.312757 1.165129 1.323362 1.345499 1.465998 1.371229 1.169159 1.280492 1.209256 1.161041 1.281707 1.212429 1.209032 1.471878 1.354236 1.316928 1.292254 1.296921 1.202711 1.038281 1.392208 1.430004 1.297798 1.229430 1.198046 1.333564 1.227635 1.546799 1.542923 1.282176 1.423831 1.298138 1.398991 1.338254 1.399301 1.826628 1.557676 1.473600 1.514892 1.815432 2.007174 1.678467 1.794388 1.593884 1.633436 1.401297 1.856834 1.565458 1.645575 1.598104 1.890209 1.888082 1.755898 1.970196 2.134577 1.828169 2.117379 1.794083 1.694049 1.888349 2.165681 1.931423 2.009081 2.166889 2.165266 1.723863 1.847700 1.801904 1.983790 1.869383 2.276613 2.234058 2.481027 2.165441 1.928591 2.046270 1.887552 1.992248 1.907327 2.181411 2.377508 3.220008 2.586904 2.374054 3.327531 2.347222 2.323930 2.257258 2.533980 2.176154 2.236882 2.213486 2.427130 2.466151 2.237622 2.365463 2.519223 2.129735 2.559471 2.587306 2.754781 2.835181 3.042091 2.871259 2.875454 2.883068 3.012102 2.910501 2.890487 3.043174 3.016055 2.961289 2.944951 2.890566 2.817308 2.798673 2.813165 2.853131 2.867751 2.690503 2.704638 2.761923 2.672053 2.663468 2.805211 2.911443 2.658460 2.738272 2.774397 2.816699 2.798852 2.858504 2.924026 2.969472 5.157951 5.212374 57.414544 57.407612 57.413951 57.414635 57.406232 57.405579 57.410915 57.409046 57.403589 57.398169 57.390967 57.385704 57.392560 57.388095 57.394403 57.397643 57.384991 57.382748 105.844436 105.840778 8.405603212568D+02 PT3799.900S 2018-04-10T14:46:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.143390 -0.164364 -0.212631 -0.578402 -0.641677 0.037775 0.230674 0.042617 0.167054 0.547127 -0.381723 -0.373974 -0.407645 -0.417132 -0.229540 -0.225479 -0.405343 -0.403771 0.460959 -0.822197 0.275271 0.251415 0.258425 0.226339 0.238010 0.280240 0.282452 0.233263 0.233470 0.242590 0.243286 0.233859 0.234200 0.225134 0.225034 0.238072 0.00000 -9.93986 -9.93485 -9.93444 -9.93006 -9.92952 -9.92869 -9.92057 -9.91530 -9.91272 -9.91201 -9.90215 -9.90182 -9.90038 -9.89996 -9.89038 -0.96016 -0.95709 -0.80858 -0.78078 -0.76104 -0.71796 -0.70613 -0.69851 -0.67050 -0.65902 -0.62616 -0.59597 -0.58510 -0.56925 -0.54649 -0.52756 -0.51598 -0.48295 -0.46639 -0.45246 -0.43794 -0.42405 -0.42213 -0.41503 -0.40171 -0.39863 -0.39357 -0.38794 -0.38268 -0.37122 -0.36928 -0.36859 -0.36113 -0.35346 -0.34993 -0.33944 -0.33326 -0.32633 -0.31855 -0.31760 -0.31378 -0.30146 -0.29311 -0.29058 -0.25323 -0.25057 -0.22226 -0.21432 -0.21222 -0.20337 -0.12037 -0.09331 -0.03603 -0.03290 -0.02733 -0.01845 0.07720 0.08149 0.08860 0.09177 0.09665 0.10478 0.11180 0.11519 0.11854 0.12198 0.13100 0.13548 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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 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 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-0.395125 -0.417186 -0.226225 -0.223021 -0.388731 -0.384887 0.437747 -0.807363 0.275138 0.252429 0.255662 0.225130 0.234601 0.284405 0.283729 0.223824 0.225601 0.240340 0.240849 0.226418 0.226778 0.223482 0.223264 0.237731 0.00000 -6.13564069e-02 6.40525220e-01 -2.01442398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1560 1.6281 -0.5120 1.7138 -106.7910 -110.3300 -123.0824 12.3927 0.3093 -11.1478 6.6101 3.0711 -9.6813 12.3927 0.3093 -11.1478 -16.3445 42.2052 -11.2520 -9.1314 68.9111 2.8325 18.9199 -3.5031 11.8387 -8.9120 -6050.0743 -1590.6296 -644.3158 237.8710 -155.8197 240.4049 -2.5634 -11.4243 18.4317 -1350.2827 -1211.8421 -377.5728 -102.6402 29.8808 22.0426 0 -844.8621774 5.323E-9 1.218E-5 4.9144622,2.2833233,-7.1977855,9.2136481,0.229974,-8.2880912 C01 [X(C18H16O2)] -0.0613564 0.6405252 -0.2014424 @ 0.000004662 -0.000015347 -0.000000944 0.000015056 -0.000022323 -0.000014871 -0.000031750 0.000012437 -0.000022901 0.000017975 0.000003857 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0.000007935 0.000004844 0.000003882 -0.000004029 -0.000002912 -0.000000696 -0.000000360 0.000009224 -0.000001959 -0.000000873 0.000010069 0.000000093 -0.000000506 0.000002134 0.000000203 -0.000008246 0.000006276 248.19139999999987 AuxInfo=1/0/N:20,16,15,12,11,17,18,13,14,5,4,19,10,3,9,7,8,6,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s2s4;s7s8;s5;s7;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s19;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000291939 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,16,15,12,11,17,18,13,14,5,4,19,10,3,9,7,8,6,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s2s4;s7s8;s5;s7;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s19;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3124.inp" -scrdir="/scratch/" chk=000291939-Freq.chk nprocshared=4 mem=3GB #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 000291939 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000274 0.000053 0.107400 0.018790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447013e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.0967357534 232 544 232 70 70 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 36 36 36 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 0 248.19139999999987 AuxInfo=1/0/N:20,16,15,12,11,17,18,13,14,5,4,19,10,3,9,7,8,6,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s2s4;s7s8;s5;s7;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s19;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.485052 0.000000 2.447430 3.682237 0.000000 3.627830 2.443215 1.551148 0.000000 3.362901 4.013313 1.573652 2.567770 0.000000 1.263854 4.236432 1.528900 2.530235 2.549858 0.000000 2.416094 3.699709 2.577593 2.921112 3.300420 1.503300 0.000000 4.221991 1.264894 2.569419 1.526232 3.156081 2.977909 2.548256 0.000000 3.694950 2.417820 2.943139 2.572140 3.518377 2.553751 1.428560 1.500543 0.000000 3.413111 5.506586 2.595290 3.940103 1.519907 3.120642 4.082876 4.591143 4.676238 0.000000 2.871322 4.875655 3.865492 4.332252 4.440419 2.519932 1.417146 3.840514 2.459476 4.912200 0.000000 4.872587 2.869017 4.350651 3.870391 4.753549 3.846783 2.461330 2.519378 1.417650 5.859790 2.831270 0.000000 4.058283 6.501524 3.324677 4.654620 2.553076 4.028383 5.235832 5.608425 5.871434 1.418166 6.088050 7.138585 0.000000 3.662655 6.187246 3.569510 4.918326 2.560642 3.551982 4.214152 5.256975 4.965531 1.416553 4.663047 5.941301 2.430015 0.000000 4.278025 5.106874 5.013256 5.200031 5.464967 3.819071 2.451332 4.333413 2.833730 6.045067 1.409277 2.449790 7.312219 5.689075 0.000000 5.106282 4.276953 5.208709 5.014657 5.594307 4.338457 2.835726 3.817039 2.451021 6.452961 2.450756 1.408915 7.772711 6.255839 1.419258 0.000000 4.792199 7.852959 4.602478 6.010689 3.854280 5.041791 6.243853 6.926192 7.035325 2.461891 6.883675 8.251892 1.410501 2.810189 8.118639 8.733193 0.000000 4.464636 7.596371 4.784218 6.218952 3.860515 4.672280 5.418067 6.646595 6.301099 2.461837 5.664901 7.243002 2.810005 1.412178 6.696132 7.417453 2.429932 0.000000 4.988410 8.357468 5.232119 6.707617 4.393253 5.335442 6.344039 7.398150 7.243875 2.873369 6.719913 8.321464 2.463837 2.464043 7.867373 8.598875 1.419304 1.417789 0.000000 6.192792 9.869152 6.698420 8.195130 5.912180 6.699913 7.696571 8.895813 8.673303 4.392353 7.922128 9.709805 3.858279 3.859402 9.043855 9.877010 2.558422 2.558113 1.519195 0.000000 2.555390 4.563784 1.104985 2.190296 2.184915 2.135431 3.465016 3.511724 3.967218 2.769005 4.647379 5.384370 3.006624 3.910092 5.895528 6.202096 4.228764 4.914214 5.068071 6.462871 0.000000 4.538002 2.574594 2.206834 1.104359 2.776396 3.498142 3.961632 2.150128 3.471244 4.174709 5.378712 4.658901 4.705446 5.316160 6.202431 5.903535 6.109757 6.593111 6.955122 8.448091 2.583403 0.000000 3.712337 2.972388 2.183794 1.110277 3.523982 2.812317 3.225509 2.136380 2.989714 4.753481 4.538335 4.211865 5.329665 5.725746 5.412740 5.280163 6.634050 6.958287 7.374913 8.816235 2.472622 1.781848 0.000000 4.309899 3.993499 2.163329 2.681966 1.107957 3.473528 4.201502 3.401815 4.150354 2.166309 5.435776 5.350398 2.754164 3.368464 6.391787 6.354484 4.121491 4.555775 4.883823 6.379170 2.529408 2.425091 3.672082 0.000000 3.750511 3.578143 2.200956 2.829622 1.106732 2.777821 2.998089 2.836255 2.989699 2.168532 4.044468 4.022582 3.442295 2.674154 4.852984 4.842220 4.614116 4.074436 4.892985 6.388011 3.095446 3.133494 3.864007 1.776792 0.000000 2.530803 5.825123 4.180872 4.930963 4.761423 2.690135 2.160968 4.706538 3.440647 4.923071 1.095031 3.926026 5.972668 4.540473 2.191407 3.453921 6.583775 5.321199 6.314318 7.388313 4.771760 5.979445 5.077602 5.824092 4.532469 0.000000 5.820421 2.524132 4.954985 4.193161 5.274300 4.713109 3.442231 2.691912 2.161743 6.511356 3.925966 1.095021 7.769927 6.688216 3.453151 2.191110 8.952358 8.033265 9.093032 10.516373 5.989508 4.788939 4.547021 5.686136 4.503614 5.020506 0.000000 4.420865 6.379667 3.290823 4.410115 2.756589 4.297671 5.578538 5.562266 6.074980 2.179824 6.594935 7.408002 1.097908 3.428496 7.833059 8.188390 2.172226 3.907812 3.451777 4.729706 2.742783 4.267961 5.004299 2.603570 3.789812 6.559323 7.953555 0.000000 3.749420 5.794114 3.718952 4.893388 2.768704 3.463579 3.721679 4.909838 4.399101 2.177535 4.012226 5.185350 3.428123 1.097594 4.861307 5.386639 3.907721 2.174159 3.451869 4.731226 4.320721 5.398296 5.730925 3.674357 2.443489 4.011940 5.942237 4.340819 0.000000 4.943164 6.180300 5.985610 6.265019 6.399798 4.693566 3.443566 5.428688 3.929132 6.823568 2.174976 3.440560 8.072628 6.300226 1.095410 2.182572 8.753678 7.154207 8.361121 9.418771 6.815019 7.279998 6.440565 7.370225 5.790078 2.531053 4.360244 8.669694 5.442962 0.000000 6.179500 4.940955 6.273947 5.991249 6.595203 5.433727 3.931084 4.692618 3.443536 7.456170 3.441552 2.174814 8.801778 7.189563 2.182896 1.095366 9.745193 8.319774 9.552136 10.799684 7.280411 6.825811 6.241911 7.313497 5.775033 4.361005 2.531043 9.232862 6.258607 2.511491 0.000000 5.567105 8.659073 5.359104 6.708286 4.725608 5.889852 7.179276 7.753668 7.964393 3.450481 7.854497 9.226772 2.173373 3.907255 9.127140 9.748356 1.097114 3.426611 2.177549 2.761057 4.810445 6.712559 7.253155 4.837442 5.571714 7.519392 9.908697 2.493109 5.004792 9.765437 10.776285 0.000000 5.056152 8.239043 5.634769 7.037664 4.733722 5.316652 5.859422 7.302389 6.777305 3.449758 5.862903 7.563433 3.907039 2.174224 6.757588 7.554793 3.427197 1.097087 2.176747 2.762121 5.857761 7.483382 7.775135 5.488095 4.760708 5.449090 8.383977 5.004844 2.494695 7.065614 8.374853 4.337588 0.000000 6.790095 10.274401 7.318684 8.792767 6.410407 7.239199 8.074657 9.341570 9.022287 4.913547 8.183358 9.943874 4.613218 4.120517 9.189465 10.019986 3.429875 2.728929 2.182014 1.104423 7.219258 9.069693 9.480003 6.913027 6.722182 7.660151 10.742645 5.558897 4.818485 9.487234 10.875147 3.751594 2.525785 0.000000 6.942175 10.413417 7.227249 8.681250 6.406158 7.411673 8.495277 9.486353 9.408232 4.912139 8.836204 10.501915 4.114050 4.616183 9.990468 10.766502 2.722811 3.432692 2.181630 1.104413 6.886219 8.814590 9.301350 6.710066 6.973527 8.341279 11.261321 4.808980 5.564189 10.419522 11.708823 2.513536 3.758883 1.787535 0.000000 6.067560 10.275441 6.939185 8.477354 6.377256 6.765648 7.799461 9.219654 8.903555 4.886489 7.911562 9.949719 4.354146 4.348608 9.072026 10.025919 3.092061 3.083180 2.176832 1.107512 6.631278 8.826564 8.985623 6.941299 6.893527 7.248939 10.825822 5.185821 5.176566 9.373368 10.959832 3.204608 3.190425 1.780993 1.781021 0.000000 C18H16O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,16,15,12,11,17,18,13,14,5,4,19,10,3,9,7,8,6,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s3;s6;s2s4;s7s8;s5;s7;s9;s10;s10;s11;s12s15;s13;s14;s17s18;s19;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6628539 0.1957588 0.1703869 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= 59808 LenC2= 10295 LenP2D= 33465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.75D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.516915721081 -844.622990530397 -0.106074809316 -844.695600169523 -0.072609639126 -844.198785192001 0.496814977522 -844.827690342582 -0.628905150581 -844.861722935774 -0.034032593192 -844.862033591609 -0.000310655834 -844.862053757805 -0.000020166196 -844.862064326066 -0.000010568262 -844.862204863460 -0.000140537394 -844.862204778070 0.000000085391 -844.862205062018 -0.000000283948 -844.862205151543 -0.000000089525 -844.862205175270 -0.000000023727 -844.862205176801 -0.000000001532 -844.862205176909 -0.000000000108 -844.862205176979 -0.000000000070 -844.862205176924 0.000000000055 -844.862205177 18 8.405601747466e+02 -4.814340249861e+03 1.704821134184e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605183. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.77D+02 8.84D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.12D+02 1.60D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.15D-01 5.91D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.45D-04 9.71D-04. 76 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.76D-08 1.98D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.01D-12 1.55D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.42D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.236 -0.610 208.689 -37.030 -5.576 128.194 421.653 -18.726 441.140 -120.073 1.256 260.427 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2905.900S 2018-04-10T14:58:45.000+02:00 -18.76530 -18.76286 -10.00116 -9.99592 -9.94018 -9.93986 -9.93484 -9.93443 -9.93005 -9.92951 -9.92870 -9.92057 -9.91530 -9.91273 -9.91201 -9.90216 -9.90182 -9.90039 -9.89996 -9.89038 -0.96016 -0.95709 -0.80858 -0.78079 -0.76104 -0.71796 -0.70613 -0.69851 -0.67050 -0.65902 -0.62616 -0.59597 -0.58510 -0.56925 -0.54649 -0.52756 -0.51598 -0.48295 -0.46639 -0.45246 -0.43794 -0.42405 -0.42214 -0.41504 -0.40171 -0.39863 -0.39358 -0.38794 -0.38268 -0.37122 -0.36928 -0.36859 -0.36112 -0.35346 -0.34993 -0.33944 -0.33325 -0.32632 -0.31855 -0.31760 -0.31378 -0.30146 -0.29311 -0.29058 -0.25323 -0.25058 -0.22226 -0.21432 -0.21222 -0.20337 -0.12037 -0.09331 -0.03604 -0.03290 -0.02732 -0.01845 0.07720 0.08149 0.08860 0.09178 0.09665 0.10478 0.11180 0.11519 0.11855 0.12198 0.13100 0.13547 0.14013 0.14733 0.14990 0.15503 0.15876 0.16047 0.16643 0.17525 0.18209 0.18490 0.18839 0.19623 0.20040 0.20498 0.20817 0.21657 0.22431 0.24707 0.25078 0.25179 0.26262 0.26656 0.27035 0.27465 0.28359 0.28876 0.30517 0.30816 0.31600 0.31656 0.31862 0.32684 0.33156 0.33367 0.33988 0.34378 0.35070 0.35254 0.36150 0.36323 0.36790 0.37578 0.38579 0.39423 0.39702 0.40155 0.40367 0.40908 0.41227 0.42011 0.42432 0.43291 0.44038 0.44444 0.44877 0.46114 0.46347 0.47273 0.48302 0.49331 0.49883 0.51265 0.52613 0.53139 0.53795 0.55448 0.56606 0.58359 0.59050 0.60450 0.61484 0.62222 0.63822 0.64994 0.66283 0.66930 0.69845 0.70654 0.71415 0.72432 0.75597 0.76670 0.78270 0.79433 0.82259 0.83214 0.84228 0.86054 0.87271 0.88429 0.89705 0.90632 0.94313 0.95517 0.96402 0.96690 0.97660 0.98558 1.00883 1.03107 1.04187 1.05884 1.07607 1.08277 1.08914 1.10761 1.11048 1.12437 1.13797 1.16474 1.18181 1.19488 1.20650 1.23975 1.27385 1.28341 1.31146 1.34283 1.37792 1.42074 1.46353 1.47912 1.66591 1.73495 22.27097 22.35420 22.47720 22.53889 22.55395 22.55990 22.57995 22.58218 22.61304 22.62326 22.65859 22.66627 22.67906 22.68286 22.69774 22.71728 22.76407 22.79348 41.53430 41.56368 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.188070 -0.202695 -0.212596 -0.569440 -0.616716 0.043962 0.221311 0.052417 0.187334 0.540873 -0.365303 -0.365631 -0.395159 -0.417151 -0.226260 -0.223014 -0.388700 -0.384856 0.437588 -0.807358 0.275208 0.252424 0.255645 0.225112 0.234589 0.284382 0.283751 0.223821 0.225618 0.240348 0.240841 0.226421 0.226782 0.223494 0.223276 0.237754 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 -0.188070 -0.202695 0.062612 -0.061371 -0.157015 0.043962 0.221311 0.052417 0.187334 0.540873 -0.080921 -0.081879 -0.171339 -0.191533 0.014087 0.017826 -0.162279 -0.158074 0.437588 -0.122833 0.00000 -9.17961045e-02 6.48608032e-01 -1.59403040e-01 2.47235958e+02 -6.09805425e-01 2.08688653e+02 -3.70302290e+01 -5.57568490e+00 1.28193842e+02 -0.0005 -0.0004 0.0005 2.1661 6.8693 11.1642 20.7785 24.8731 41.6246 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1652 24.8007 41.5710 43.8003 58.2294 87.5707 118.1221 125.9106 177.9991 231.2262 248.5783 272.0887 290.6042 336.1966 372.2362 375.2320 393.9284 405.3233 428.0304 444.8645 466.0566 482.7451 523.7240 546.0327 570.1377 583.0275 639.4216 669.5150 674.9405 718.8175 726.8532 761.1695 768.0187 771.3507 802.0659 811.1212 839.5770 847.9449 884.8007 903.4129 919.4391 951.8699 968.2269 971.3058 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