Gaussian 09 GINC-KIMIK2032 CBGUSER 000216844 EM64L-G09RevD.01 21-Nov-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 374.0728609999999 0 1 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29216.inp" -scrdir="/scratch/" chk=000216844.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 000216844 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 35 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 4 4 4 5 7 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 20 21 7 8 9 22 5 6 10 11 15 19 12 14 17 18 13 23 24 15 25 26 16 27 28 29 30 19 31 32 20 33 34 21 35 36 37 38 39 40 41 42 43 44 45 1.7895 1.794 1.6915 1.4385 1.4374 1.7325 1.6721 1.483 1.7541 1.7362 1.4448 1.4434 1.4961 1.4941 1.4843 1.4898 1.5369 1.1155 1.116 1.5287 1.1126 1.1075 1.5379 1.1141 1.1168 1.1089 1.1078 1.5266 1.1071 1.1195 1.5351 1.1208 1.1175 1.5325 1.1173 1.1151 1.1076 1.1064 1.1056 1.1091 1.1048 1.1165 1.1021 1.1024 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 7 7 8 8 9 5 5 5 6 6 10 4 3 4 4 12 4 4 17 10 10 10 13 13 23 12 12 12 15 15 25 10 10 10 16 16 27 5 5 5 13 13 29 14 14 14 19 19 31 11 11 11 20 20 33 11 11 11 21 21 35 7 7 7 16 16 37 1 1 1 17 17 39 2 2 2 18 18 41 3 3 3 43 43 44 3 3 3 3 3 3 4 4 4 4 4 4 5 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 22 9 22 22 6 10 11 10 11 11 15 19 12 14 14 17 18 18 13 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 13 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 21 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 106.2886 106.6778 97.6222 119.7118 111.9909 111.8161 113.9961 103.6221 101.5163 116.2436 114.5011 105.3113 114.1208 116.9147 112.0602 113.2461 113.788 115.4423 116.4247 115.9991 109.9267 113.2438 107.7897 110.6304 109.1092 105.9596 112.3763 109.4298 109.5519 109.4624 110.0389 105.7653 107.5857 112.5941 111.4166 110.3353 109.1834 105.7101 110.6013 102.0796 109.5656 111.9611 113.1685 108.8828 111.5209 111.1381 109.6804 110.2053 109.5889 104.4692 114.2929 108.8119 107.954 109.6524 110.2083 105.5392 107.1933 112.7826 111.6361 109.8989 109.9783 105.3677 104.1364 108.4189 108.6331 112.6028 112.4063 110.325 108.1756 107.8398 107.3182 112.8294 112.4659 107.9757 108.0214 108.1848 107.7447 112.3377 112.0766 108.3074 113.4181 113.3643 112.789 106.1144 105.2623 105.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 8 9 22 7 7 7 8 8 8 9 9 9 6 10 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 3 3 3 4 4 4 14 14 14 4 4 4 12 12 12 4 4 4 18 18 18 4 4 4 17 17 17 10 10 10 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 14 14 14 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 22 22 22 22 22 22 22 22 22 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 19 19 19 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 43 44 45 43 44 45 43 44 45 15 15 15 12 14 12 14 12 14 17 18 17 18 17 18 13 29 30 16 37 38 13 23 24 13 23 24 16 27 28 16 27 28 20 33 34 20 33 34 21 35 36 21 35 36 15 25 26 15 25 26 15 25 26 5 29 30 5 29 30 5 29 30 19 31 32 19 31 32 19 31 32 7 37 38 7 37 38 7 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 42 58.5547 -70.2436 174.1937 119.5462 -119.3497 0.0001 -129.4013 -8.2972 111.0526 8.1107 129.2148 -111.4354 75.3325 -51.9614 -161.0277 50.0043 -179.6239 -75.8698 54.502 156.2246 -73.4036 -92.4 48.7222 30.8956 172.0179 159.8429 -59.0349 60.3323 179.6084 -65.095 -179.5566 -59.4495 60.4605 -56.6424 67.662 -175.4602 173.2645 -62.4311 54.4467 138.2104 -100.0035 18.568 -92.2906 29.4954 148.067 68.164 -54.7631 -168.8352 -73.1266 163.9463 49.8741 109.8118 -11.2786 -129.6915 -109.2831 129.6265 11.2136 62.2237 -59.5994 -175.1308 -63.581 174.596 59.0646 -179.7723 58.4047 -57.1267 -63.5064 -176.6251 59.8616 58.298 -54.8206 -178.3339 174.1231 61.0045 -62.5088 -176.7318 59.866 -55.1448 60.0871 -63.3152 -178.3259 -55.6783 -179.0806 65.9087 170.2616 53.0169 -72.3364 -65.8078 176.9476 51.5943 48.6216 -68.6231 166.0236 164.012 44.7989 -77.6413 -73.5176 167.2692 44.829 42.2408 -76.9723 160.5875 176.3568 57.1156 -65.1009 -60.7489 -179.9901 57.7933 54.8125 -64.4288 173.3547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 270 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 45 45 45 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= 18915 NPrTT= 90627 LenC2= 15184 LenP2D= 44486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.83D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00122 0.00134 0.00197 0.00310 0.00325 0.00350 0.00516 0.00565 0.00592 0.00643 0.00846 0.00937 0.01248 0.01652 0.02042 0.03280 0.03763 0.03799 0.04233 0.04752 0.04795 0.04857 0.05053 0.05090 0.05304 0.05382 0.05411 0.05468 0.05541 0.05574 0.05750 0.05770 0.05792 0.05872 0.06211 0.06995 0.07032 0.07616 0.07992 0.08102 0.08174 0.08347 0.08418 0.09087 0.09097 0.09302 0.09394 0.10976 0.11466 0.11599 0.12010 0.12057 0.12193 0.12604 0.12617 0.12668 0.13022 0.13282 0.13911 0.14889 0.15629 0.15865 0.15932 0.16026 0.16128 0.16290 0.16344 0.16638 0.18573 0.18724 0.19625 0.20637 0.20900 0.21660 0.22099 0.22335 0.22544 0.22739 0.23440 0.23903 0.24759 0.24813 0.25107 0.26657 0.26814 0.27722 0.28249 0.28666 0.29003 0.29184 0.29437 0.29977 0.31294 0.31543 0.31683 0.31831 0.31906 0.31995 0.32026 0.32046 0.32090 0.32198 0.32352 0.32416 0.32704 0.32716 0.32809 0.32829 0.32864 0.32878 0.32925 0.33052 0.33083 0.33128 0.33264 0.33303 0.33460 0.33657 0.33704 0.34240 0.34860 0.35255 0.36819 0.38104 0.39600 0.58492 0.79337 0.99237 RFO step: Lambda=-2.10782451D-08. 1 2 3 0.00128187 0.00000159 0.00000000 0.00000064 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D104 D105 D106 D107 D108 D109 D110 D111 3.57249 3.57433 3.55130 3.06325 3.05615 3.58286 3.30448 3.01989 3.35422 3.27242 2.81656 2.79789 2.83343 2.81878 2.80461 2.79584 2.91431 2.10659 2.08600 2.90143 2.08844 2.09275 2.92377 2.10215 2.09172 2.08156 2.09469 2.90371 2.08785 2.08680 2.90755 2.08430 2.08732 2.90218 2.08352 2.09119 2.09401 2.09277 2.07921 2.07758 2.07902 2.07566 2.07596 2.07320 2.07421 1.89203 1.92786 1.63346 2.09321 1.93791 1.92399 2.02906 1.75359 1.77825 2.05971 1.95243 1.85893 2.02616 1.97574 2.01481 1.99673 1.99378 2.05947 2.11541 2.07064 1.96428 1.93145 1.87030 1.91867 1.90388 1.87218 1.95478 1.91352 1.89672 1.90790 1.90535 1.88421 1.94849 1.93554 1.88400 1.92155 1.90753 1.86422 1.92027 1.81967 1.90625 1.96055 1.94801 1.90435 1.93279 1.93491 1.91557 1.89324 1.91380 1.87240 1.94010 1.91264 1.89227 1.90745 1.92245 1.88817 1.92374 1.91415 1.91985 1.91860 1.91671 1.87007 1.83083 1.91669 1.91964 1.94279 1.94043 1.91214 1.90278 1.84610 1.85122 1.96808 1.94850 1.94007 1.90493 1.84282 1.85031 1.97114 1.95056 1.93657 1.84962 1.85096 1.84735 1.97122 1.96681 1.96525 0.88635 -1.43961 2.86855 3.09998 -1.08385 1.00750 -1.24085 0.85851 2.94986 1.12162 -3.06222 -0.97087 1.37785 -0.86648 -2.77805 0.80042 -3.11537 -1.42381 0.94358 2.64799 -1.26780 -2.00593 0.84027 0.17331 3.01951 2.44745 -0.98954 1.06225 -3.11510 -1.08162 -2.98203 -0.89262 1.21302 -0.95435 1.20007 -3.04725 2.96013 -1.16864 0.86724 2.59913 -1.53427 0.50228 -1.30723 0.84256 2.87910 1.37404 -0.73622 -2.79361 -1.47989 2.69303 0.63565 1.94803 -0.16662 -2.21916 -1.49080 2.67774 0.62520 1.05507 -1.06601 -3.12171 -1.10645 3.05566 0.99995 3.12842 1.00735 -1.04835 -1.09061 -3.10935 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-0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 0.00011 0.00007 0.00014 0.00009 0.00005 0.00011 0.00011 0.00007 0.00014 -0.00033 -0.00031 -0.00029 -0.00020 -0.00018 -0.00017 -0.00030 -0.00028 -0.00027 -0.00019 -0.00010 -0.00017 -0.00019 -0.00010 -0.00017 -0.00019 -0.00011 -0.00018 -0.00007 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00022 0.00021 0.00026 0.00011 0.00010 0.00016 0.00009 0.00008 0.00013 0.00002 -0.00006 0.00017 -0.00009 0.00000 0.00002 0.00008 -0.00004 -0.00029 0.00001 -0.00006 0.00003 -0.00009 -0.00015 0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00008 0.00004 0.00000 0.00001 0.00008 0.00007 -0.00005 -0.00004 0.00003 -0.00012 0.00013 0.00008 -0.00016 0.00020 0.00026 0.00017 -0.00008 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00008 0.00011 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00005 0.00002 -0.00009 0.00003 0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00008 -0.00005 0.00009 -0.00005 0.00007 0.00002 0.00019 -0.00007 -0.00011 -0.00011 0.00008 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00005 0.00005 0.00000 0.00006 0.00004 -0.00005 -0.00010 -0.00007 0.00003 0.00003 -0.00002 0.00001 0.00002 0.00163 0.00173 0.00165 0.00081 0.00077 0.00082 0.00078 0.00074 0.00080 0.00086 0.00082 0.00087 0.00019 0.00016 0.00005 -0.00012 0.00067 -0.00018 0.00061 -0.00014 0.00064 0.00030 -0.00019 0.00029 -0.00020 0.00033 -0.00016 -0.00009 -0.00007 -0.00010 0.00180 0.00175 0.00165 0.00005 0.00007 0.00004 -0.00078 -0.00076 -0.00079 -0.00116 -0.00126 -0.00120 -0.00037 -0.00047 -0.00041 -0.00063 -0.00068 -0.00067 -0.00016 -0.00021 -0.00020 0.00120 0.00134 0.00129 0.00070 0.00084 0.00079 -0.00011 -0.00010 -0.00010 -0.00014 -0.00013 -0.00013 -0.00012 -0.00012 -0.00011 0.00006 0.00002 0.00009 0.00005 0.00001 0.00009 0.00005 0.00001 0.00008 -0.00111 -0.00118 -0.00108 -0.00098 -0.00105 -0.00095 -0.00100 -0.00106 -0.00096 -0.00071 -0.00069 -0.00070 -0.00068 -0.00065 -0.00066 -0.00074 -0.00071 -0.00072 0.00004 0.00007 0.00003 0.00014 0.00016 0.00013 0.00012 0.00014 0.00011 0.00017 0.00010 0.00024 0.00002 -0.00004 0.00010 0.00006 0.00000 0.00014 3.57251 3.57427 3.55148 3.06315 3.05615 3.58288 3.30456 3.01984 3.35393 3.27243 2.81650 2.79792 2.83334 2.81863 2.80466 2.79586 2.91429 2.10658 2.08601 2.90144 2.08844 2.09275 2.92372 2.10214 2.09173 2.08156 2.09469 2.90368 2.08786 2.08681 2.90754 2.08429 2.08731 2.90215 2.08353 2.09119 2.09403 2.09275 2.07921 2.07758 2.07901 2.07567 2.07597 2.07321 2.07421 1.89199 1.92778 1.63351 2.09320 1.93792 1.92407 2.02912 1.75353 1.77821 2.05973 1.95231 1.85906 2.02624 1.97558 2.01501 1.99700 1.99394 2.05939 2.11540 2.07060 1.96427 1.93148 1.87028 1.91867 1.90391 1.87215 1.95475 1.91353 1.89673 1.90791 1.90536 1.88419 1.94847 1.93546 1.88411 1.92153 1.90752 1.86425 1.92029 1.81970 1.90627 1.96054 1.94799 1.90430 1.93279 1.93491 1.91558 1.89330 1.91382 1.87231 1.94012 1.91271 1.89220 1.90744 1.92243 1.88816 1.92366 1.91410 1.91994 1.91856 1.91678 1.87010 1.83102 1.91662 1.91952 1.94268 1.94051 1.91216 1.90276 1.84609 1.85124 1.96808 1.94847 1.94011 1.90498 1.84282 1.85037 1.97118 1.95051 1.93647 1.84954 1.85099 1.84738 1.97120 1.96682 1.96527 0.88798 -1.43787 2.87019 3.10079 -1.08308 1.00832 -1.24006 0.85925 2.95065 1.12247 -3.06140 -0.97000 1.37804 -0.86632 -2.77800 0.80030 -3.11470 -1.42399 0.94419 2.64784 -1.26716 -2.00563 0.84008 0.17360 3.01931 2.44778 -0.98970 1.06216 -3.11517 -1.08172 -2.98023 -0.89087 1.21467 -0.95430 1.20013 -3.04721 2.95935 -1.16940 0.86645 2.59798 -1.53553 0.50107 -1.30759 0.84209 2.87869 1.37341 -0.73690 -2.79428 -1.48004 2.69283 0.63545 1.94923 -0.16528 -2.21786 -1.49010 2.67858 0.62599 1.05496 -1.06611 -3.12180 -1.10659 3.05553 0.99983 3.12830 1.00723 -1.04847 -1.09055 -3.10933 1.02859 1.03375 -0.98503 -3.13029 3.09123 1.07245 -1.07281 -3.08300 1.09769 -0.96755 1.04260 -1.05990 -3.12514 -0.99990 -3.10240 1.11555 -3.11822 1.09309 -1.04401 -0.99113 -3.06300 1.08308 1.04847 -1.02340 3.12268 3.01181 0.96700 -1.23189 -1.15797 3.08041 0.88152 0.91413 -1.13068 2.95362 3.09536 1.05130 -1.14681 -1.07597 -3.12004 0.96504 0.97739 -1.06668 3.01840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.005669 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.374930e-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 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 4 4 4 5 7 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 20 21 7 8 9 22 5 6 10 11 15 19 12 14 17 18 13 23 24 15 25 26 16 27 28 29 30 19 31 32 20 33 34 21 35 36 37 38 39 40 41 42 43 44 45 1.8905 1.8915 1.8793 1.621 1.6172 1.896 1.7487 1.5981 1.775 1.7317 1.4905 1.4806 1.4994 1.4916 1.4841 1.4795 1.5422 1.1148 1.1039 1.5354 1.1052 1.1074 1.5472 1.1124 1.1069 1.1015 1.1085 1.5366 1.1048 1.1043 1.5386 1.103 1.1046 1.5358 1.1026 1.1066 1.1081 1.1074 1.1003 1.0994 1.1002 1.0984 1.0986 1.0971 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 7 7 7 8 8 9 5 5 5 6 6 10 4 3 4 4 12 4 4 17 10 10 10 13 13 23 12 12 12 15 15 25 10 10 10 16 16 27 5 5 5 13 13 29 14 14 14 19 19 31 11 11 11 20 20 33 11 11 11 21 21 35 7 7 7 16 16 37 1 1 1 17 17 39 2 2 2 18 18 41 3 3 3 43 43 44 3 3 3 3 3 3 4 4 4 4 4 4 5 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 22 9 22 22 6 10 11 10 11 11 15 19 12 14 14 17 18 18 13 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 13 29 30 29 30 30 19 31 32 31 32 32 20 33 34 33 34 34 21 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 108.4051 110.458 93.5905 119.9318 111.0342 110.2365 116.2563 100.4731 101.8862 118.0125 111.8659 106.5086 116.0904 113.2017 115.4401 114.4044 114.2351 117.9991 121.2041 118.6387 112.545 110.6639 107.1605 109.9316 109.0841 107.2678 112.0006 109.6369 108.674 109.3146 109.1684 107.957 111.6402 110.898 107.9455 110.097 109.2935 106.8119 110.0233 104.2594 109.2199 112.3312 111.6127 109.111 110.7407 110.8621 109.754 108.4749 109.6525 107.2805 111.1593 109.5861 108.4191 109.2886 110.1481 108.1841 110.222 109.6729 109.9995 109.928 109.8197 107.1472 104.899 109.8181 109.9871 111.3135 111.1784 109.5574 109.0215 105.7736 106.0672 112.7627 111.6408 111.1576 109.1444 105.5858 106.0151 112.938 111.7587 110.9572 105.9752 106.0523 105.8455 112.9425 112.69 112.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 D110 8 9 22 7 7 7 8 8 8 9 9 9 6 10 11 5 5 6 6 11 11 5 5 6 6 10 10 4 4 4 3 3 3 4 4 4 14 14 14 4 4 4 12 12 12 4 4 4 18 18 18 4 4 4 17 17 17 10 10 10 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 14 14 14 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 11 11 11 35 35 35 36 36 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 22 22 22 22 22 22 22 22 22 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 19 19 19 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 19 19 19 43 44 45 43 44 45 43 44 45 15 15 15 12 14 12 14 12 14 17 18 17 18 17 18 13 29 30 16 37 38 13 23 24 13 23 24 16 27 28 16 27 28 20 33 34 20 33 34 21 35 36 21 35 36 15 25 26 15 25 26 15 25 26 5 29 30 5 29 30 5 29 30 19 31 32 19 31 32 19 31 32 7 37 38 7 37 38 7 37 38 1 39 40 1 39 40 1 39 40 2 41 42 2 41 42 2 41 50.7839 -82.4833 164.3558 177.6159 -62.1 57.7255 -71.0953 49.1888 169.0143 64.2638 -175.452 -55.6266 78.9451 -49.6457 -159.1704 45.8609 -178.4973 -81.5786 54.0633 151.7186 -72.6395 -114.9312 48.1438 9.9302 173.0051 140.2286 -56.6965 60.8623 -178.482 -61.9724 -170.8577 -51.1433 69.5009 -54.6805 68.7587 -174.5943 169.6029 -66.9579 49.6891 148.9193 -87.9069 28.7783 -74.8985 48.2752 164.9605 78.7268 -42.1825 -160.0621 -84.7913 154.2995 36.4198 111.6139 -9.5468 -127.1483 -85.4164 153.4229 35.8214 60.451 -61.0776 -178.8606 -63.3952 175.0762 57.2932 179.2454 57.7167 -60.0663 -62.4875 -178.1525 58.9287 59.2263 -56.4388 -179.3576 177.1114 61.4463 -61.4725 -176.5794 62.9605 -55.3747 59.7927 -60.6674 -179.0026 -57.2332 -177.6933 63.9714 -178.62 62.6691 -59.7776 -56.7489 -175.4598 62.0935 60.1154 -58.5955 178.9578 172.5614 55.4013 -70.5839 -66.3546 176.4853 50.5001 52.369 -64.791 169.2237 177.3417 60.229 -65.7216 -61.6499 -178.7627 55.2867 55.9968 -61.116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.0728609999999 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.763923 0.000000 10.970895 6.683366 0.000000 5.011239 5.181206 7.645024 0.000000 5.128763 5.384506 8.882492 1.672073 0.000000 5.023117 6.528193 8.245401 1.482958 2.647978 0.000000 9.758469 5.412930 1.691541 6.127305 7.268150 6.865257 0.000000 10.453016 6.781772 1.438509 7.663003 9.036904 8.132847 2.509099 0.000000 11.948154 7.865626 1.437423 8.251576 9.491786 8.729541 2.514579 2.487005 0.000000 6.624035 4.925436 6.376655 1.754056 2.693332 2.752509 4.776895 6.660140 6.855043 0.000000 4.056420 4.021507 7.387778 1.736248 2.639997 2.710960 5.966418 7.207117 8.261136 2.774827 0.000000 7.668235 5.998937 7.140299 2.699268 3.001596 3.409122 5.542321 7.633877 7.379417 1.496052 4.083373 0.000000 7.545409 6.030435 8.360823 3.053257 2.445138 3.943984 6.701560 8.882054 8.687657 2.483432 4.357571 1.536881 0.000000 7.196777 5.309476 5.190579 2.716210 4.059707 3.245023 3.731354 5.387769 5.611910 1.494108 3.350849 2.504742 3.841593 0.000000 6.451566 6.340669 9.321265 2.618742 1.444809 3.298669 7.675488 9.651628 9.748995 3.005583 3.960304 2.547101 1.528699 4.428654 0.000000 8.129252 4.765948 3.949532 3.911240 5.030033 4.704313 2.343163 4.400774 4.469210 2.446594 4.135924 3.278472 4.487853 1.537863 5.375866 0.000000 2.696789 4.926902 8.396385 2.726139 3.463596 3.073572 7.118699 8.001498 9.317525 4.118854 1.484268 5.359677 5.567035 4.548219 4.858472 5.438715 0.000000 4.639279 2.695922 7.370481 2.745258 3.008316 4.031442 5.897435 7.323724 8.357110 3.242383 1.489831 4.443404 4.439902 3.979167 4.254538 4.286211 2.522169 0.000000 8.954999 5.635393 2.674941 5.106912 6.409486 5.645331 1.443440 3.043448 3.155639 3.818812 5.168464 4.627564 5.949073 2.533383 6.803099 1.526608 6.278501 5.428921 0.000000 1.789527 5.682708 9.831913 3.312592 3.355912 3.564448 8.475538 9.502868 10.728975 4.935412 2.536584 5.916981 5.759444 5.679800 4.715017 6.646272 1.535080 3.214001 7.638958 0.000000 5.714383 1.794010 6.098283 3.671191 4.291228 4.898822 4.730197 6.037912 7.206100 3.568570 2.432650 4.881107 5.190790 3.821581 5.375904 3.624974 3.455274 1.532461 4.527429 4.499871 0.000000 11.672431 6.485056 1.732469 8.535201 9.579707 9.351690 2.576856 2.633854 2.630316 7.237176 8.109944 7.978630 9.001965 6.287389 10.033975 4.858212 9.170290 7.778709 3.953742 10.544737 6.374276 0.000000 7.937478 7.002755 7.600166 3.026712 3.454411 3.230296 6.103730 8.038974 7.696643 2.190804 4.620434 1.115473 2.194162 2.840550 2.843296 3.877679 5.724314 5.248112 5.020853 6.240163 5.747872 8.610173 0.000000 8.625080 6.116265 6.588879 3.666784 4.000564 4.416681 5.015367 7.267403 6.711314 2.122252 4.846279 1.116038 2.174987 2.694612 3.501841 2.978401 6.211700 5.019569 4.260790 6.879974 5.173335 7.351371 1.781691 0.000000 7.608777 5.239504 8.150881 3.406220 2.689956 4.580158 6.463825 8.723033 8.588732 2.725223 4.321074 2.176598 1.112622 4.088234 2.169854 4.408929 5.621032 4.027687 5.925791 5.835341 4.680867 8.590334 3.108350 2.493428 0.000000 8.523620 6.967584 8.988102 4.086177 3.398630 4.799414 7.357578 9.620961 9.177555 3.440376 5.458619 2.174335 1.107477 4.659672 2.173400 5.230574 6.637431 5.522955 6.638805 6.750193 6.237093 9.610156 2.520173 2.484435 1.770313 0.000000 7.904779 6.408932 5.426395 3.326642 4.637123 3.458822 4.125185 5.674430 5.574194 2.180037 4.262023 2.619040 4.122872 1.114074 4.754554 2.190199 5.337364 5.025713 2.793554 6.405850 4.934597 6.693562 2.539828 2.711279 4.586983 4.752803 0.000000 6.528520 5.297300 5.270196 2.689133 4.268870 2.990762 3.982070 5.162930 5.836270 2.167510 2.933585 3.412821 4.624440 1.116775 4.918060 2.177359 3.887752 3.809995 2.741480 5.176973 3.624440 6.446635 3.644499 3.771849 4.866964 5.530032 1.778234 0.000000 6.638347 6.629635 10.207305 3.519206 1.996936 4.230182 8.537338 10.565231 10.676247 3.990319 4.605465 3.519766 2.198763 5.455462 1.108919 6.291595 5.391882 4.670708 7.760915 4.978414 5.897352 10.803268 3.869852 4.354078 2.504035 2.549250 5.836459 5.932014 0.000000 6.620480 7.274199 9.754193 2.884837 2.094413 3.034384 8.161818 10.034770 10.085135 3.427144 4.437366 2.846746 2.212817 4.671225 1.107756 5.822071 5.152907 5.024568 7.144764 4.967642 6.146250 10.617285 2.693929 3.861089 3.118794 2.576014 4.776993 5.099933 1.803313 0.000000 8.899984 5.143607 4.246727 4.396286 5.248724 5.257087 2.638416 4.998178 4.546064 2.706142 4.850928 3.041477 4.181327 2.195141 5.326928 1.107099 6.243599 4.844189 2.173402 7.319909 4.272869 4.977773 3.706159 2.392765 4.049218 4.744398 2.567270 3.108947 6.186502 5.813944 0.000000 7.676525 3.663384 4.124206 3.891112 4.868416 4.924763 2.490492 4.490491 4.931919 2.650101 3.707824 3.695353 4.614841 2.185843 5.410568 1.119501 5.037111 3.534719 2.174808 6.237437 2.649380 4.715263 4.489184 3.505838 4.301458 5.461841 3.114991 2.553978 6.211343 6.022156 1.760199 0.000000 3.014737 5.804033 8.376527 2.894938 3.949411 2.709442 7.197605 7.886210 9.209413 4.290354 2.128887 5.506297 5.925635 4.469108 5.215527 5.533441 1.120811 3.448629 6.202935 2.184026 4.185151 9.333368 5.674042 6.377932 6.155559 6.957421 5.085165 3.657684 5.879229 5.295766 6.406086 5.326232 0.000000 2.738150 4.604900 8.285972 3.672513 4.408482 4.107893 7.128237 7.772532 9.331706 4.832687 2.115264 6.179603 6.424536 5.093013 5.828392 5.751287 1.117470 2.692166 6.442607 2.188683 3.278346 8.950845 6.630778 6.930424 6.343239 7.518579 5.963895 4.342479 6.316625 6.209928 6.627398 5.204274 1.782141 0.000000 5.312351 2.890043 7.669422 2.756992 2.516662 4.195560 6.087739 7.820375 8.556998 3.007545 2.181049 3.911117 3.621898 4.061692 3.547870 4.323099 3.348817 1.117253 5.658197 3.736562 2.182243 8.006180 4.819132 4.454431 3.060059 4.653567 5.052386 4.188019 3.848673 4.469847 4.633953 3.625749 4.240451 3.713495 0.000000 4.077639 2.835743 8.246260 3.563522 3.550626 4.718765 6.842105 8.113339 9.310038 4.310440 2.165179 5.447722 5.260665 5.066551 4.869643 5.368992 2.579154 1.115062 6.448297 2.914106 2.181619 8.551861 6.228157 6.066332 4.802371 6.315318 6.101424 4.806682 5.092051 5.642087 5.932147 4.560106 3.665251 2.498746 1.775366 0.000000 8.447965 5.695152 2.883926 5.096355 6.550796 5.489335 2.078622 2.690299 3.561955 4.133990 4.935567 5.166742 6.480546 2.768547 7.128259 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0.19487 0.50881 0.21982 0.51086 0.21811 0.49557 0.21129 0.49528 0.21027 0.49303 0.19169 -1.4010 -2.8088 -5.1964 6.0709 -178.0161 -156.2612 -173.9819 -16.7552 7.7082 4.2271 -8.5964 13.1585 -4.5621 -16.7552 7.7082 4.2271 -101.6359 -173.9042 4.6165 -18.2509 -2.9744 -182.8941 -27.3733 -54.4417 -19.8742 40.6677 -12525.1434 -3252.8206 -1784.3294 -822.9250 416.0243 -79.7717 40.5560 -216.4351 40.2166 -2605.1999 -2396.8937 -896.6527 -216.7933 -83.8028 28.7857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.0728609999999 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999434 0.000000 11.107264 7.522388 0.000000 5.147135 5.380548 7.957673 0.000000 5.727182 5.605272 9.222190 1.748653 0.000000 4.879352 6.778624 8.534419 1.598055 2.843242 0.000000 10.082619 6.325433 1.879268 6.393524 7.515255 7.135443 0.000000 10.325518 7.173671 1.621001 7.909410 9.306669 8.407168 2.843050 0.000000 12.090537 8.998579 1.617247 8.742292 10.043174 9.122834 2.876055 2.803442 0.000000 6.732290 5.206701 6.612339 1.774979 2.708639 2.892879 4.906085 6.846622 7.348496 0.000000 4.153832 4.146275 7.886714 1.731691 2.702580 2.759319 6.482720 7.550504 8.916644 2.810010 0.000000 7.918226 6.251282 7.211596 2.772217 3.006335 3.648383 5.416006 7.732367 7.748202 1.499386 4.126025 0.000000 8.076124 6.311331 8.503540 3.177824 2.479100 4.226842 6.654789 9.016610 9.133083 2.529749 4.441052 1.542186 0.000000 7.089208 5.530983 5.344711 2.750158 4.100144 3.384855 3.789094 5.534278 6.017328 1.491632 3.401417 2.511819 3.872445 0.000000 7.115885 6.613534 9.548550 2.751671 1.490457 3.576175 7.754847 9.868863 10.212626 3.041044 4.065162 2.551422 1.535370 4.479929 0.000000 8.262477 5.291172 4.134813 4.059309 5.153494 4.907943 2.392295 4.581676 4.944681 2.514147 4.410954 3.175371 4.451674 1.547194 5.415474 0.000000 2.799510 4.943089 8.569361 2.759433 3.783115 3.038123 7.385160 7.990529 9.579662 4.079561 1.484133 5.408869 5.780380 4.389467 5.194504 5.488545 0.000000 4.906486 2.800259 7.929818 2.800424 3.132080 4.134669 6.487002 7.625135 9.133738 3.338873 1.479495 4.534847 4.591204 4.031811 4.423799 4.599003 2.548794 0.000000 8.866761 6.102925 2.813563 5.209799 6.517389 5.779177 1.480580 3.227663 3.574372 3.865515 5.392743 4.564580 5.935269 2.537465 6.847126 1.536577 6.202601 5.673939 0.000000 1.890479 5.779870 10.083394 3.416946 3.861697 3.494150 8.833594 9.528315 11.074831 5.040670 2.493688 6.160131 6.217466 5.634395 5.286083 6.815541 1.538609 3.310819 7.650092 0.000000 5.717746 1.891455 6.806804 3.781103 4.449238 5.042691 5.536107 6.393229 8.147035 3.767241 2.473511 5.061186 5.407963 3.968466 5.588738 4.098280 3.298620 1.535765 4.914454 4.414295 0.000000 12.228685 7.568501 1.895968 8.978863 10.016455 9.800605 2.751839 2.903197 2.886414 7.529469 8.808042 8.013715 9.107405 6.492368 10.287175 5.056687 9.633035 8.548422 4.129759 11.111243 7.316123 0.000000 8.119719 7.246903 7.581829 3.081560 3.449520 3.454772 5.883436 8.121407 7.919949 2.161137 4.659228 1.114761 2.189327 2.846527 2.832931 3.729200 5.763228 5.329607 4.909788 6.449025 5.914896 8.555140 0.000000 8.804466 6.342507 6.560923 3.707180 3.989791 4.619986 4.731476 7.271498 7.053215 2.107928 4.851565 1.103864 2.170265 2.654634 3.496641 2.756356 6.179192 5.072413 4.117490 7.062600 5.321427 7.227028 1.786548 0.000000 8.186965 5.532876 8.380776 3.520801 2.714464 4.840615 6.513805 8.877356 9.161889 2.792728 4.399580 2.178353 1.105153 4.121591 2.168222 4.428369 5.831723 4.187195 5.962437 6.303738 4.910176 8.787996 3.100954 2.486988 0.000000 9.085632 7.271444 9.027718 4.196316 3.433079 5.062870 7.175942 9.692803 9.526362 3.468792 5.538273 2.167584 1.107437 4.665989 2.168033 5.121715 6.853043 5.684227 6.557572 7.236921 6.464318 9.569079 2.488884 2.488739 1.789536 0.000000 7.543723 6.640874 5.531305 3.231702 4.600414 3.396317 4.111519 5.819309 5.910673 2.155501 4.182752 2.706944 4.203447 1.112408 4.773168 2.194093 5.004242 5.012034 2.786461 6.173629 5.041523 6.855568 2.595527 2.850800 4.687335 4.829300 0.000000 6.275165 5.241123 5.419674 2.706004 4.296340 3.190380 4.098167 5.278247 6.210752 2.113670 2.889278 3.428201 4.641505 1.106889 4.990209 2.179612 3.610643 3.667542 2.751113 4.988091 3.499799 6.670685 3.734725 3.710859 4.828259 5.540550 1.781830 0.000000 7.500726 6.933001 10.473440 3.655558 2.059991 4.488742 8.652913 10.802193 11.184665 4.039823 4.733393 3.521958 2.203609 5.511010 1.101513 6.353113 5.818514 4.882476 7.824881 5.687373 6.138764 11.098792 3.848656 4.350683 2.516099 2.546448 5.858838 5.994505 0.000000 7.221819 7.528512 9.877785 2.984049 2.130230 3.290301 8.135769 10.205294 10.401336 3.409909 4.527082 2.818317 2.199947 4.686166 1.108460 5.790347 5.470408 5.169605 7.117257 5.501062 6.331593 10.767250 2.646429 3.826715 3.103470 2.539695 4.731981 5.194358 1.800421 0.000000 9.122960 5.916424 4.411983 4.543889 5.384939 5.410347 2.577217 5.190337 5.015348 2.809004 5.158147 2.912492 4.154674 2.198178 5.347420 1.104841 6.347163 5.283825 2.158168 7.575984 4.912335 5.136877 3.447574 2.154883 4.158438 4.616513 2.548785 3.103561 6.245439 5.709294 0.000000 8.078941 4.265712 4.340613 4.142265 5.071041 5.249687 2.623705 4.644763 5.429582 2.732830 4.141305 3.546786 4.540941 2.183617 5.483884 1.104288 5.290963 3.990083 2.172982 6.610315 3.288876 4.951116 4.331930 3.169200 4.257194 5.302731 3.105621 2.538731 6.311847 6.044332 1.779035 0.000000 3.021823 5.773283 8.335947 2.859183 4.203053 2.611708 7.250687 7.735384 9.208594 4.119818 2.125246 5.435224 6.028841 4.171113 5.475601 5.405165 1.102966 3.430221 5.946756 2.169101 3.993186 9.581865 5.603331 6.208158 6.246539 7.053387 4.577580 3.311583 6.227446 5.557520 6.285593 5.413487 0.000000 2.904092 4.495466 8.407341 3.667500 4.666803 4.069997 7.372799 7.666260 9.532254 4.726499 2.111551 6.142221 6.552400 4.855566 6.097727 5.731477 1.104563 2.656554 6.295054 2.181318 2.980347 9.396612 6.594064 6.794773 6.466644 7.648943 5.569644 3.964462 6.688559 6.469614 6.678614 5.393905 1.788010 0.000000 5.744330 2.986393 8.098227 2.790954 2.624790 4.320089 6.498119 8.006197 9.257691 3.051387 2.121987 3.962976 3.759172 4.042105 3.710425 4.509183 3.428873 1.102553 5.787500 4.003586 2.174501 8.592143 4.864790 4.468085 3.212386 4.813464 5.015826 3.979135 4.073076 4.603852 4.984140 3.887593 4.237536 3.713515 0.000000 4.459498 2.933151 8.886853 3.567379 3.621161 4.748461 7.511549 8.477285 10.140154 4.374056 2.129177 5.504396 5.374086 5.107134 4.992073 5.695370 2.680052 1.106611 6.724013 3.015992 2.176150 9.452123 6.270480 6.096246 4.931864 6.445651 6.055629 4.671164 5.268536 5.744612 6.383274 5.048774 3.737249 2.620910 1.777541 0.000000 8.265126 5.810267 2.924625 5.229847 6.674025 5.727516 2.128961 2.735658 3.886017 4.183588 5.113402 5.162220 6.489367 2.823854 7.224336 2.196978 5.711923 5.427578 1.108103 7.220913 4.534669 4.353564 5.521397 4.893096 6.484234 7.232075 3.186455 2.580139 8.200027 7.504736 3.092264 2.523457 5.425788 5.659528 5.747683 6.402548 0.000000 9.258434 7.130559 3.092723 5.514834 6.881458 5.823103 2.130599 3.639201 3.330332 4.200758 5.943262 4.712390 6.194550 2.798024 7.083740 2.194775 6.675728 6.429722 1.107445 8.083891 5.826453 4.630942 4.809405 4.278939 6.400544 6.713401 2.587140 3.105374 8.114805 7.191152 2.526042 3.102012 6.262282 6.878171 6.530286 7.491807 1.809949 0.000000 2.432153 5.359189 10.498507 3.817955 3.849529 4.239138 9.181991 9.976490 11.583141 5.352827 2.756895 6.406621 6.240599 6.113722 5.293963 7.162985 2.210864 3.081713 8.110541 1.100271 4.300324 11.366474 6.831736 7.280303 6.169720 7.257783 6.773084 5.550850 5.512912 5.680049 7.875857 6.813122 3.105526 2.589686 3.677591 2.472561 7.719175 8.646767 0.000000 2.435790 6.545514 10.442523 3.187315 3.496443 2.943603 9.117146 10.001766 11.315971 4.942504 2.858123 5.877514 5.878642 5.645874 4.779861 6.966699 2.196284 3.878756 7.866114 1.099408 5.114092 11.541511 6.013256 6.870974 6.132374 6.819632 6.032383 5.130140 5.178672 4.814227 7.629091 6.898710 2.470503 3.099198 4.360145 3.742042 7.546036 8.180893 1.814525 0.000000 5.286611 2.430263 6.845502 4.281998 5.170974 5.292109 5.818268 6.177649 8.207430 4.456750 2.772602 5.860495 6.332368 4.408539 6.410320 4.604437 3.096046 2.210415 5.135255 4.303283 1.100168 7.469689 6.610681 6.151701 5.926033 7.406546 5.406190 3.693906 7.000829 7.056039 5.548218 3.890266 3.711878 2.453509 3.110943 2.562372 4.528443 6.019822 4.303046 5.137614 0.000000 6.449962 2.435247 5.833230 3.683213 4.514480 4.954404 4.469603 5.578072 7.139235 3.183972 2.797709 4.439683 5.005062 3.163785 5.448935 3.051673 3.812501 2.194466 3.886054 5.074485 1.098393 6.369191 5.304818 4.533625 4.547080 6.007335 4.262204 2.845472 6.116572 6.154038 3.870554 2.199789 4.281845 3.652055 2.507442 3.099386 3.620592 4.831152 5.102111 5.631748 1.811427 0.000000 13.019741 8.428595 2.438849 9.974952 11.063735 10.740191 3.735686 3.177772 3.103412 8.564935 9.750936 9.076394 10.195428 7.470444 11.362063 6.079795 10.495444 9.503951 5.033709 11.993820 8.217600 1.098552 9.583402 8.296316 9.884503 10.655016 7.787442 7.583534 12.184397 11.824284 6.190417 5.996394 10.410638 10.200954 9.602635 10.377262 5.149636 5.441194 12.270195 12.454565 8.280711 7.313076 0.000000 11.678516 6.648095 2.438983 8.615565 9.586156 9.554943 2.854356 3.008388 3.770190 7.243958 8.279758 7.834907 8.823174 6.319694 9.954617 4.885099 9.110712 7.875976 4.155480 10.563580 6.570235 1.097092 8.490618 7.105231 8.398162 9.361206 6.850045 6.424158 10.713650 10.523024 5.077217 4.547252 9.167330 8.800968 7.937500 8.717665 4.251733 4.881426 10.738890 11.066288 6.723200 5.690674 1.830309 0.000000 12.672524 7.893177 2.436374 9.039913 9.965285 9.895471 2.805237 3.775598 3.032933 7.467178 9.044390 7.747782 8.798813 6.520472 10.079195 5.024976 9.991488 8.779997 4.271858 11.432432 7.659693 1.097625 8.272682 6.860216 8.491140 9.145362 6.824799 6.875381 10.865310 10.551009 4.866163 4.994419 9.951390 9.856507 8.691235 9.728883 4.750621 4.679165 11.667603 11.786769 7.952963 6.656258 1.828075 1.825910 0.000000 0.2277803 0.0828071 0.0761654 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= 278 278 278 278 278 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 90627 LenC2= 14918 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.05D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 268 269 269 271 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2575.40679622968 -2575.30655376878 0.100242460896 -2575.89318917220 -0.586635403421 -2575.82781049820 0.065378674005 -2576.17374894644 -0.345938448237 -2576.23469943192 -0.060950485488 -2576.23951389025 -0.004814458327 -2576.24136350795 -0.001849617697 -2576.24143554596 -0.000072038012 -2576.24144661730 -0.000011071339 -2576.24170000832 -0.000253391025 -2576.24169901672 0.000000991608 -2576.24170096015 -0.000001943435 -2576.24170203351 -0.000001073364 -2576.24170210043 -0.000000066917 -2576.24170210130 -0.000000000869 -2576.24170210159 -0.000000000286 -2576.24170210160 -0.000000000016 -2576.24170210167 -0.000000000071 -2576.24170210 19 2.569641280558e+03 -1.140829740957e+04 3.601509231948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.51198505e-01 -1.10507309e+00 -2.04443615e+00 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 17 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021834602 0.026316966 0.015991611 -0.007799238 0.016275940 -0.033430990 0.035727244 0.016822748 -0.108270426 -0.041657152 0.051796462 -0.070978461 0.014445630 0.009238379 -0.015663383 0.030213204 -0.035613000 0.112999354 0.036235685 -0.007775962 -0.044480180 0.038422757 0.135424840 0.139209701 -0.112472675 -0.157104745 0.046049119 -0.000629039 -0.007470312 0.008865700 0.011834604 -0.000662828 -0.008569620 -0.010792027 -0.003492582 -0.009956597 -0.003096499 -0.005252097 -0.009979028 -0.005700400 0.005865822 -0.002273998 0.016879686 -0.017243957 -0.018302042 -0.000722984 0.002485637 -0.003241685 -0.013537446 0.005657084 0.014658822 -0.004589296 -0.000202187 -0.000682731 0.005712140 -0.005024610 0.006725200 -0.008364398 -0.026748683 -0.015341678 -0.002432742 -0.011973153 0.024630549 -0.023515054 0.035994091 -0.074852543 0.001787821 0.003536092 0.001845470 0.004890030 0.002813915 0.002330192 0.000970683 -0.000383750 0.004509456 0.001237660 -0.000807963 0.002797580 0.003921494 -0.000130617 -0.002316831 0.002514376 -0.003911950 -0.006126439 -0.003638799 -0.006944899 0.001946173 -0.002088875 -0.001952668 0.000151888 -0.001083966 -0.001134715 0.002808717 -0.006352816 -0.009263234 0.009530661 0.002312734 0.000992713 -0.009442430 0.002523110 -0.006873089 -0.002265465 -0.001761028 0.003399463 0.007658795 -0.003532394 -0.002866784 0.004865022 0.003184681 -0.002429912 0.001934147 0.002889745 -0.001613872 0.003357620 -0.002658834 0.000735071 0.002193593 -0.004991064 0.003403482 -0.001662222 0.002766627 -0.001328456 -0.001217547 0.014082532 0.009528782 -0.002051210 0.000880246 -0.005677370 0.008594231 0.002845535 -0.002156246 0.009708641 0.003303897 -0.004247845 0.007743262 0.157104745 0.031744332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2576.36025231334 -2576.36027955433 -0.000027240995 -2576.36027860875 0.000000945583 -2576.36027974551 -0.000001136757 -2576.36027983109 -0.000000085583 -2576.36027987351 -0.000000042422 -2576.36027987837 -0.000000004859 -2576.36027987880 -0.000000000427 -2576.36027987878 0.000000000016 -2576.36027987883 -0.000000000052 -2576.36027988 10 2.567299354614e+03 -1.120531465995e+04 3.501839479772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695289 -100.685656 -88.322537 -76.504146 -18.815145 -18.795753 -18.792975 -18.792280 -18.744224 -14.042429 -14.036284 -9.972091 -9.971968 -9.971439 -9.966098 -9.958819 -9.958426 -9.957880 -9.955166 -9.954843 -9.927684 -9.926683 -9.173904 -9.164279 -7.913544 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0.113161 0.116601 0.127163 0.131211 0.132858 0.135795 0.141419 0.144174 0.154135 0.160934 0.166289 0.168441 0.175634 0.178655 0.181277 0.184997 0.191525 0.194806 0.198926 0.205185 0.210022 0.212471 0.217068 0.218672 0.223803 0.231038 0.240475 0.244739 0.249225 0.260658 0.262917 0.276810 0.281800 0.287076 0.292215 0.300117 0.307271 0.320216 0.323308 0.325483 0.341875 0.348484 0.365385 0.372344 0.374101 0.380466 0.391077 0.398508 0.402170 0.419411 0.424017 0.432331 0.439434 0.447783 0.458857 0.482022 0.501729 0.512656 0.525854 0.539915 0.567246 0.570868 0.586333 0.606841 0.609606 0.623199 0.636377 0.637392 0.647598 0.663704 0.664665 0.696224 0.705940 0.709540 0.715817 0.722286 0.729914 0.734366 0.755267 0.759195 0.762871 0.777496 0.788794 0.801375 0.814687 0.819413 0.822362 0.841873 0.851290 0.867509 0.870297 0.885657 0.894610 0.898441 0.911828 0.919730 0.930690 0.932055 0.957619 0.967060 0.982860 0.993332 1.004164 1.019402 1.027349 1.032678 1.034750 1.048886 1.054960 1.066024 1.074775 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0.19043 0.51129 0.22124 0.51336 0.20876 0.50025 0.21551 0.49974 0.21065 0.49951 0.20970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl S P O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.063117 -0.058619 1.054446 1.309463 -0.479007 -0.590913 -0.416643 -0.520113 -0.506177 -0.481457 -0.528966 -0.339710 -0.378213 -0.311507 -0.311566 -0.378095 -0.314643 -0.271410 -0.261074 -0.557788 -0.573776 -0.728996 0.223269 0.233622 0.232969 0.208510 0.228087 0.224438 0.241702 0.220277 0.224828 0.227637 0.279877 0.233007 0.265052 0.238403 0.233292 0.221495 0.259628 0.301790 0.267469 0.277890 0.284242 0.289613 0.290787 0.00000 -9.25146569e-01 -1.36415203e+00 -2.41227351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3515 -3.4673 -6.1314 7.4260 -177.4036 -160.4349 -179.0796 -11.3918 8.0583 6.1471 -5.0976 11.8711 -6.7736 -11.3918 8.0583 6.1471 -159.6390 -207.8239 -33.3631 -3.5742 -22.3490 -235.9343 -39.2357 -70.7017 -33.2857 25.5877 -12778.7661 -3553.1050 -2283.5734 -763.3746 515.0233 -150.7873 -41.8337 -272.2378 -68.0247 -2850.3275 -2748.1978 -1041.8107 -233.8344 -128.1714 -61.8232 0 -2576.3602799 5.06E-9 9.203E-6 -3.7899117,8.8258969,-5.0359852,-8.4695265,5.9911723,4.5702176 C01 [X(C11H23Cl2N2O5P1S1)] -0.9251466 -1.364152 -2.4122735 @ 0.000003599 -0.000002714 0.000002227 0.000000095 0.000004130 0.000005175 -0.000031758 0.000020451 0.000003970 -0.000004785 -0.000012696 -0.000003851 -0.000000381 -0.000019484 0.000000155 -0.000007889 0.000002034 -0.000012241 0.000006467 -0.000003769 -0.000022773 -0.000000482 -0.000001398 0.000007707 0.000005214 -0.000000354 0.000012946 -0.000006501 -0.000030161 0.000013174 -0.000005687 0.000005775 -0.000003327 0.000001402 0.000025103 0.000006782 0.000004519 -0.000000954 -0.000009906 0.000002069 0.000014418 -0.000010790 -0.000002831 0.000026097 -0.000007717 0.000027357 -0.000004643 0.000014631 0.000009972 -0.000000991 0.000016240 -0.000003493 0.000005670 -0.000001339 0.000021821 -0.000011430 0.000025449 -0.000002919 -0.000007241 -0.000004099 0.000016376 -0.000001587 -0.000001528 0.000011389 -0.000021215 0.000005926 -0.000001395 -0.000004268 -0.000008373 -0.000000667 -0.000000353 -0.000002910 -0.000005797 0.000004580 -0.000003309 0.000001346 0.000002513 -0.000005705 0.000002847 -0.000003458 -0.000006455 0.000002599 0.000004477 -0.000004175 -0.000002588 -0.000000042 -0.000009462 0.000001001 -0.000001894 -0.000008043 -0.000004284 0.000001957 -0.000001362 -0.000002553 0.000004108 -0.000005636 0.000003118 -0.000002431 -0.000000400 0.000001196 -0.000005944 -0.000001526 -0.000006891 0.000000236 -0.000003279 -0.000002562 -0.000001591 0.000001846 -0.000004580 -0.000002722 0.000000391 -0.000004619 -0.000006800 -0.000011649 -0.000000570 0.000001147 0.000001706 -0.000001486 -0.000004294 -0.000001341 -0.000007688 0.000000898 0.000003513 -0.000001392 -0.000000682 0.000008640 0.000001349 0.000011030 0.000010443 -0.000004006 0.000010321 0.000006478 -0.000005932 0.000008168 0.000003798 374.0728609999999 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000216844 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C11H23Cl2N2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.0728609999999 0 1 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3482.inp" -scrdir="/scratch/" chk=000216844-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 000216844 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 35 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000066 0.083081 0.025698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.753843e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2559.8155596609 298 668 298 104 104 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.0728609999999 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.999434 0.000000 11.107264 7.522388 0.000000 5.147135 5.380548 7.957673 0.000000 5.727182 5.605271 9.222189 1.748653 0.000000 4.879352 6.778624 8.534418 1.598055 2.843242 0.000000 10.082619 6.325433 1.879268 6.393524 7.515254 7.135443 0.000000 10.325518 7.173671 1.621001 7.909411 9.306669 8.407168 2.843050 0.000000 12.090536 8.998579 1.617247 8.742291 10.043174 9.122833 2.876054 2.803442 0.000000 6.732290 5.206701 6.612338 1.774979 2.708639 2.892878 4.906085 6.846622 7.348496 0.000000 4.153833 4.146275 7.886714 1.731691 2.702579 2.759319 6.482720 7.550504 8.916644 2.810010 0.000000 7.918226 6.251282 7.211595 2.772217 3.006335 3.648382 5.416006 7.732368 7.748202 1.499386 4.126025 0.000000 8.076124 6.311331 8.503541 3.177825 2.479100 4.226842 6.654789 9.016611 9.133084 2.529750 4.441052 1.542186 0.000000 7.089208 5.530983 5.344711 2.750158 4.100144 3.384855 3.789094 5.534279 6.017328 1.491632 3.401417 2.511818 3.872446 0.000000 7.115886 6.613533 9.548549 2.751671 1.490458 3.576175 7.754846 9.868863 10.212625 3.041044 4.065162 2.551421 1.535370 4.479929 0.000000 8.262477 5.291172 4.134813 4.059309 5.153494 4.907942 2.392295 4.581677 4.944681 2.514147 4.410954 3.175371 4.451675 1.547195 5.415474 0.000000 2.799509 4.943088 8.569361 2.759433 3.783116 3.038124 7.385161 7.990530 9.579662 4.079561 1.484134 5.408869 5.780381 4.389468 5.194505 5.488546 0.000000 4.906486 2.800258 7.929817 2.800424 3.132080 4.134669 6.487002 7.625136 9.133738 3.338873 1.479495 4.534847 4.591205 4.031811 4.423799 4.599003 2.548794 0.000000 8.866760 6.102924 2.813563 5.209798 6.517388 5.779176 1.480580 3.227664 3.574372 3.865514 5.392742 4.564579 5.935269 2.537464 6.847125 1.536576 6.202602 5.673939 0.000000 1.890479 5.779870 10.083394 3.416946 3.861697 3.494151 8.833594 9.528315 11.074831 5.040670 2.493689 6.160131 6.217466 5.634395 5.286083 6.815542 1.538609 3.310819 7.650092 0.000000 5.717746 1.891455 6.806804 3.781103 4.449238 5.042691 5.536107 6.393229 8.147035 3.767242 2.473511 5.061186 5.407964 3.968467 5.588738 4.098280 3.298620 1.535765 4.914453 4.414295 0.000000 12.228686 7.568502 1.895968 8.978863 10.016455 9.800605 2.751840 2.903197 2.886414 7.529469 8.808042 8.013715 9.107406 6.492369 10.287175 5.056687 9.633036 8.548422 4.129759 11.111243 7.316123 0.000000 8.119719 7.246903 7.581829 3.081561 3.449520 3.454772 5.883436 8.121407 7.919949 2.161138 4.659229 1.114761 2.189327 2.846527 2.832931 3.729200 5.763229 5.329608 4.909787 6.449026 5.914897 8.555140 0.000000 8.804466 6.342507 6.560923 3.707180 3.989790 4.619986 4.731476 7.271498 7.053216 2.107928 4.851565 1.103864 2.170265 2.654634 3.496640 2.756356 6.179193 5.072413 4.117489 7.062600 5.321427 7.227029 1.786548 0.000000 8.186965 5.532876 8.380776 3.520800 2.714464 4.840615 6.513805 8.877357 9.161889 2.792728 4.399580 2.178352 1.105153 4.121591 2.168221 4.428369 5.831724 4.187195 5.962436 6.303738 4.910177 8.787996 3.100954 2.486988 0.000000 9.085631 7.271443 9.027718 4.196316 3.433078 5.062869 7.175942 9.692804 9.526362 3.468792 5.538273 2.167584 1.107437 4.665989 2.168032 5.121714 6.853043 5.684227 6.557571 7.236920 6.464318 9.569079 2.488884 2.488738 1.789535 0.000000 7.543723 6.640874 5.531305 3.231702 4.600413 3.396317 4.111519 5.819310 5.910673 2.155500 4.182752 2.706944 4.203447 1.112407 4.773168 2.194093 5.004242 5.012035 2.786461 6.173630 5.041523 6.855568 2.595527 2.850800 4.687335 4.829300 0.000000 6.275165 5.241123 5.419673 2.706004 4.296340 3.190380 4.098167 5.278247 6.210752 2.113669 2.889278 3.428201 4.641505 1.106889 4.990209 2.179612 3.610644 3.667542 2.751112 4.988092 3.499799 6.670685 3.734726 3.710859 4.828259 5.540549 1.781831 0.000000 7.500726 6.933000 10.473439 3.655558 2.059991 4.488742 8.652912 10.802194 11.184665 4.039823 4.733393 3.521958 2.203608 5.511009 1.101513 6.353112 5.818514 4.882476 7.824880 5.687373 6.138764 11.098792 3.848655 4.350683 2.516098 2.546447 5.858837 5.994505 0.000000 7.221819 7.528512 9.877785 2.984049 2.130231 3.290301 8.135769 10.205295 10.401336 3.409909 4.527082 2.818317 2.199947 4.686166 1.108461 5.790347 5.470409 5.169606 7.117257 5.501062 6.331594 10.767251 2.646429 3.826715 3.103470 2.539695 4.731981 5.194359 1.800421 0.000000 9.122960 5.916424 4.411983 4.543889 5.384939 5.410347 2.577217 5.190337 5.015348 2.809004 5.158146 2.912492 4.154675 2.198178 5.347420 1.104840 6.347163 5.283824 2.158167 7.575984 4.912334 5.136877 3.447575 2.154884 4.158438 4.616513 2.548785 3.103561 6.245439 5.709294 0.000000 8.078941 4.265711 4.340613 4.142265 5.071041 5.249687 2.623705 4.644763 5.429582 2.732830 4.141304 3.546786 4.540942 2.183618 5.483884 1.104288 5.290963 3.990083 2.172982 6.610316 3.288876 4.951116 4.331930 3.169200 4.257195 5.302731 3.105621 2.538731 6.311847 6.044332 1.779035 0.000000 3.021823 5.773283 8.335947 2.859183 4.203053 2.611708 7.250686 7.735384 9.208594 4.119818 2.125247 5.435224 6.028841 4.171113 5.475601 5.405165 1.102966 3.430221 5.946756 2.169101 3.993186 9.581865 5.603332 6.208158 6.246539 7.053387 4.577580 3.311583 6.227445 5.557520 6.285593 5.413487 0.000000 2.904092 4.495466 8.407341 3.667500 4.666802 4.069997 7.372799 7.666260 9.532254 4.726499 2.111551 6.142221 6.552401 4.855567 6.097727 5.731477 1.104562 2.656554 6.295054 2.181318 2.980347 9.396613 6.594065 6.794773 6.466644 7.648943 5.569645 3.964463 6.688559 6.469615 6.678614 5.393905 1.788011 0.000000 5.744330 2.986393 8.098227 2.790954 2.624790 4.320089 6.498119 8.006198 9.257691 3.051387 2.121987 3.962976 3.759172 4.042105 3.710425 4.509183 3.428873 1.102554 5.787500 4.003586 2.174502 8.592143 4.864791 4.468085 3.212386 4.813464 5.015826 3.979135 4.073075 4.603852 4.984140 3.887593 4.237536 3.713516 0.000000 4.459498 2.933151 8.886854 3.567380 3.621161 4.748462 7.511550 8.477286 10.140155 4.374056 2.129177 5.504396 5.374086 5.107135 4.992073 5.695371 2.680053 1.106612 6.724013 3.015992 2.176150 9.452123 6.270480 6.096246 4.931864 6.445650 6.055630 4.671164 5.268535 5.744613 6.383274 5.048775 3.737249 2.620911 1.777541 0.000000 8.265126 5.810267 2.924625 5.229847 6.674025 5.727517 2.128961 2.735658 3.886016 4.183588 5.113402 5.162221 6.489368 2.823855 7.224336 2.196979 5.711923 5.427578 1.108104 7.220914 4.534669 4.353564 5.521397 4.893097 6.484235 7.232075 3.186456 2.580139 8.200027 7.504737 3.092264 2.523457 5.425789 5.659528 5.747684 6.402549 0.000000 9.258433 7.130559 3.092722 5.514834 6.881457 5.823103 2.130599 3.639202 3.330332 4.200758 5.943262 4.712390 6.194551 2.798024 7.083740 2.194776 6.675729 6.429722 1.107445 8.083890 5.826452 4.630943 4.809405 4.278939 6.400544 6.713401 2.587140 3.105374 8.114805 7.191152 2.526042 3.102012 6.262281 6.878171 6.530286 7.491807 1.809949 0.000000 2.432153 5.359189 10.498507 3.817956 3.849529 4.239138 9.181992 9.976491 11.583141 5.352827 2.756895 6.406621 6.240599 6.113723 5.293963 7.162985 2.210864 3.081714 8.110541 1.100271 4.300325 11.366475 6.831737 7.280303 6.169720 7.257783 6.773085 5.550850 5.512912 5.680049 7.875856 6.813122 3.105526 2.589686 3.677591 2.472561 7.719176 8.646767 0.000000 2.435789 6.545514 10.442522 3.187315 3.496443 2.943604 9.117146 10.001767 11.315971 4.942504 2.858124 5.877514 5.878642 5.645875 4.779862 6.966699 2.196284 3.878757 7.866114 1.099408 5.114092 11.541511 6.013257 6.870975 6.132374 6.819632 6.032383 5.130140 5.178673 4.814228 7.629091 6.898710 2.470502 3.099197 4.360145 3.742042 7.546037 8.180893 1.814525 0.000000 5.286611 2.430262 6.845502 4.281998 5.170974 5.292109 5.818269 6.177650 8.207430 4.456750 2.772602 5.860495 6.332368 4.408540 6.410320 4.604437 3.096046 2.210414 5.135255 4.303283 1.100168 7.469690 6.610682 6.151701 5.926033 7.406546 5.406191 3.693906 7.000829 7.056039 5.548218 3.890266 3.711879 2.453509 3.110943 2.562372 4.528444 6.019822 4.303046 5.137614 0.000000 6.449962 2.435247 5.833230 3.683213 4.514479 4.954404 4.469603 5.578073 7.139235 3.183972 2.797709 4.439683 5.005063 3.163785 5.448935 3.051673 3.812502 2.194466 3.886054 5.074485 1.098393 6.369191 5.304819 4.533625 4.547081 6.007335 4.262205 2.845472 6.116572 6.154039 3.870553 2.199789 4.281845 3.652055 2.507443 3.099387 3.620592 4.831152 5.102111 5.631748 1.811427 0.000000 13.019741 8.428594 2.438849 9.974952 11.063734 10.740190 3.735686 3.177772 3.103412 8.564935 9.750935 9.076393 10.195429 7.470444 11.362063 6.079794 10.495444 9.503950 5.033709 11.993820 8.217600 1.098551 9.583402 8.296316 9.884503 10.655016 7.787442 7.583534 12.184397 11.824284 6.190417 5.996393 10.410638 10.200954 9.602635 10.377263 5.149635 5.441194 12.270195 12.454565 8.280711 7.313075 0.000000 11.678516 6.648095 2.438984 8.615565 9.586156 9.554943 2.854357 3.008389 3.770191 7.243958 8.279757 7.834907 8.823174 6.319694 9.954617 4.885100 9.110712 7.875976 4.155481 10.563580 6.570235 1.097093 8.490618 7.105232 8.398162 9.361206 6.850046 6.424158 10.713649 10.523025 5.077217 4.547252 9.167330 8.800968 7.937501 8.717665 4.251733 4.881427 10.738890 11.066288 6.723201 5.690674 1.830309 0.000000 12.672524 7.893177 2.436374 9.039913 9.965284 9.895471 2.805237 3.775599 3.032933 7.467178 9.044389 7.747782 8.798813 6.520472 10.079195 5.024976 9.991489 8.779997 4.271858 11.432432 7.659693 1.097625 8.272682 6.860216 8.491141 9.145362 6.824799 6.875380 10.865310 10.551010 4.866163 4.994418 9.951390 9.856507 8.691236 9.728884 4.750621 4.679165 11.667603 11.786769 7.952963 6.656258 1.828074 1.825910 0.000000 C11H23Cl2N2O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.0728609999999 AuxInfo=1/0/N:22,13,16,20,21,12,14,17,18,15,19,1,2,10,11,6,8,9,5,7,4,3/E:(4,5)(8,9)(12,13)(17,18)/CRV:16.1,17.1,18.1,21.4/rA:45ClClSP4OO1OO1O1NNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3;s3;s3;s4;s4;s10;s12;s10;s5s13;s14;s11;s11;s7s16;s1s17;s2s18;s3;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2277803 0.0828071 0.0761654 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= 18915 NPrTT= 90627 LenC2= 14918 LenP2D= 43346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.05D-03 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 269 269 269 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2575.46141726335 -2575.63230892975 -0.170891666396 -2572.41277573225 3.219533197494 -2575.74790549798 -3.335129765732 -2574.99438340579 0.753522092190 -2576.32624707421 -1.331863668415 -2576.30465549590 0.021591578312 -2576.21222579187 0.092429704027 -2576.35142943800 -0.139203646127 -2576.35981104863 -0.008381610628 -2576.35996436586 -0.000153317236 -2576.35999408389 -0.000029718025 -2576.36018481614 -0.000190732257 -2576.36013282136 0.000051994784 -2576.36018845425 -0.000055632894 -2576.36019017289 -0.000001718632 -2576.36019089038 -0.000000717491 -2576.36019116523 -0.000000274849 -2576.36019118737 -0.000000022144 -2576.36019119304 -0.000000005668 -2576.36019119337 -0.000000000332 -2576.36019119350 -0.000000000126 -2576.36019119 22 2.567299445958e+03 -1.120531486038e+04 3.501839663571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.72D+02 6.90D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.99D+02 3.20D+00. 135 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.01D+00 1.25D-01. 135 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 6.38D-04 3.02D-03. 86 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.28D-07 4.08D-05. 9 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.37D-11 4.24D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 2.92D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 638 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.221 3.421 218.944 -12.537 3.641 199.686 393.492 -15.837 404.156 0.040 9.418 400.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5841.800S 2017-11-21T23:17:19.000+01:00 -100.69529 -100.68565 -88.32254 -76.50414 -18.81515 -18.79575 -18.79298 -18.79228 -18.74419 -14.04241 -14.03631 -9.97209 -9.97197 -9.97144 -9.96610 -9.95881 -9.95843 -9.95788 -9.95516 -9.95483 -9.92769 -9.92669 -9.17391 -9.16427 -7.91355 -6.99960 -6.98999 -6.98612 -6.98587 -6.97651 -6.97619 -6.47447 -5.93323 -5.93208 -5.93065 -4.69131 -4.69014 -4.69000 -1.00793 -0.96173 -0.93170 -0.90629 -0.89609 -0.85965 -0.85599 -0.77962 -0.76681 -0.74888 -0.73839 -0.71936 -0.69385 -0.66153 -0.64903 -0.62158 -0.60064 -0.58803 -0.58594 -0.56061 -0.55188 -0.51120 -0.49141 -0.48773 -0.47150 -0.46240 -0.45795 -0.45435 -0.45145 -0.44713 -0.43577 -0.42561 -0.42448 -0.41816 -0.41269 -0.40770 -0.40340 -0.39466 -0.38927 -0.37762 -0.37025 -0.36828 -0.36605 -0.36443 -0.35118 -0.34552 -0.34320 -0.33950 -0.33713 -0.33288 -0.32297 -0.30192 -0.27780 -0.27269 -0.26975 -0.26570 -0.26445 -0.26150 -0.25997 -0.25896 -0.25362 -0.25052 -0.24926 -0.24338 -0.22610 -0.21203 -0.13096 -0.07263 -0.04911 -0.02977 -0.02451 -0.02273 0.00288 0.00584 0.02936 0.03591 0.04267 0.05898 0.06598 0.06784 0.07831 0.08148 0.08452 0.08994 0.09298 0.09425 0.09996 0.10445 0.11317 0.11660 0.12717 0.13121 0.13286 0.13580 0.14143 0.14418 0.15414 0.16094 0.16629 0.16845 0.17563 0.17866 0.18128 0.18500 0.19152 0.19481 0.19893 0.20519 0.21003 0.21248 0.21707 0.21868 0.22381 0.23105 0.24048 0.24475 0.24924 0.26068 0.26294 0.27681 0.28179 0.28711 0.29222 0.30013 0.30727 0.32024 0.32331 0.32549 0.34191 0.34848 0.36541 0.37236 0.37411 0.38049 0.39109 0.39852 0.40220 0.41943 0.42403 0.43234 0.43945 0.44779 0.45886 0.48202 0.50174 0.51268 0.52588 0.53994 0.56725 0.57088 0.58638 0.60684 0.60961 0.62322 0.63638 0.63739 0.64762 0.66372 0.66468 0.69624 0.70595 0.70959 0.71585 0.72230 0.72992 0.73438 0.75528 0.75922 0.76287 0.77748 0.78880 0.80138 0.81467 0.81941 0.82235 0.84188 0.85129 0.86752 0.87030 0.88566 0.89461 0.89844 0.91183 0.91975 0.93068 0.93206 0.95762 0.96706 0.98286 0.99333 1.00417 1.01940 1.02735 1.03268 1.03476 1.04889 1.05496 1.06603 1.07478 1.09226 1.09680 1.11490 1.12907 1.13583 1.14357 1.15236 1.16331 1.18796 1.20313 1.22082 1.23826 1.29878 1.34224 1.35725 1.36475 1.39836 1.41261 1.44649 1.46717 1.61374 1.64932 1.69107 4.73394 4.74508 4.81359 5.02054 5.03244 5.10370 5.89814 5.89944 5.90758 5.90945 5.91704 5.92516 6.32042 7.20251 8.64596 8.67492 22.44870 22.45272 22.47872 22.48711 22.49189 22.54277 22.57799 22.58526 22.62067 22.62857 22.63499 31.46465 31.50296 41.37816 41.38905 41.46722 41.49679 41.51959 166.69554 191.42041 217.51761 217.55035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl S P O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.063108 -0.058606 1.054465 1.310035 -0.479207 -0.591086 -0.416665 -0.520115 -0.506171 -0.481725 -0.529004 -0.339686 -0.378321 -0.311406 -0.311396 -0.378060 -0.314549 -0.271533 -0.261075 -0.557786 -0.573732 -0.728996 0.223287 0.233617 0.232996 0.208526 0.228107 0.224400 0.241692 0.220212 0.224818 0.227627 0.279873 0.232985 0.265067 0.238392 0.233292 0.221486 0.259610 0.301776 0.267464 0.277856 0.284238 0.289614 0.290789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl S P O O O O O N N C C C C C C C C C C C -0.063108 -0.058606 1.054465 1.310035 -0.479207 -0.591086 -0.416665 -0.520115 -0.506171 -0.481725 -0.529004 0.117218 0.063201 0.141101 0.150509 0.074385 0.198309 0.231926 0.193703 0.003601 -0.028411 0.135645 0.00000 -1.03306300e+00 1.72848433e+00 2.11703848e+00 2.62221055e+02 3.42129504e+00 2.18944250e+02 -1.25374116e+01 3.64057540e+00 1.99686073e+02 -9.9823 -6.3009 -3.9773 -0.0022 0.0008 0.0017 3.5336 8.7896 14.3669 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1237 8.6254 14.2363 28.9103 32.7158 34.8784 43.3992 56.0660 65.6039 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