Gaussian 09 GINC-KIMIK2031 CBGUSER 000290070 EM64L-G09RevD.01 12-Apr-2018 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 276.1784999999999 0 1 AuxInfo=1/0/N:15,16,17,18,19,12,11,9,10,13,14,7,8,6,4,2,3,5,1/E:(2,3)(12,13)/CRV:12.1,13.1/rA:39SOOOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s2;s3s9;s5s9;s4s11;s4s6s10;s2s3;s12;s14;s14;s6;s1;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16733.inp" -scrdir="/scratch/" chk=000290070.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 000290070 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 3 4 4 5 6 6 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 8 19 9 14 10 14 12 13 11 13 18 10 11 20 13 21 12 22 15 23 24 16 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.7001 1.434 1.4369 1.7356 1.4448 1.45 1.4398 1.4574 1.4512 1.4207 1.4388 1.4296 1.4433 1.5462 1.5432 1.1188 1.5436 1.1147 1.5477 1.1194 1.5182 1.115 1.1105 1.512 1.5158 1.0993 1.0972 1.0968 1.1007 1.0966 1.0969 1.1029 1.0966 1.0953 1.0949 1.0938 1.0961 1.1015 1.1021 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 9 10 12 1 13 2 2 2 10 10 11 3 3 3 9 9 13 5 5 5 9 9 12 4 4 4 11 11 15 4 4 4 6 6 10 2 2 2 3 3 16 12 12 12 25 25 26 14 14 14 28 28 29 14 14 14 31 31 32 6 6 6 34 34 35 1 1 1 37 37 38 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 7 8 19 8 19 19 14 14 13 11 18 10 11 20 11 20 20 9 13 21 13 21 21 9 12 22 12 22 22 11 15 23 15 23 23 6 10 24 10 24 24 3 16 17 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 106.5127 106.2058 97.0061 121.5032 110.9845 111.4505 110.5415 109.5276 114.9788 119.3581 114.6217 104.6664 106.6611 104.2924 118.275 111.6695 110.0517 104.9391 106.4217 104.8201 116.6545 112.6763 110.2781 107.9125 102.3474 110.0145 115.2377 109.1719 111.8398 108.6274 103.8631 108.5054 112.7566 110.0079 112.7583 109.155 114.3455 103.17 103.9028 113.0226 113.4701 103.6975 108.0464 110.0981 107.3959 110.4206 116.3861 111.4716 111.0801 111.2088 106.658 107.9 108.3331 110.6021 111.2777 111.3896 107.4749 107.1881 108.7375 111.269 111.1463 111.5259 107.0648 107.3524 108.2807 110.2866 109.7225 102.7431 111.4205 111.2652 111.0739 113.3494 113.2418 112.7427 106.1486 105.4544 105.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 19 5 5 5 7 7 7 8 8 8 14 14 14 9 9 9 14 14 14 10 10 10 13 13 13 12 12 12 1 1 1 18 18 18 13 13 13 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 9 9 9 21 21 21 5 5 5 9 9 9 22 22 22 4 4 4 11 11 11 23 23 23 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 19 19 19 19 19 19 19 19 19 9 9 9 14 14 14 10 10 10 14 14 14 12 12 12 13 13 13 11 11 11 13 13 13 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 37 38 39 37 38 39 37 38 39 10 11 20 3 16 17 9 13 21 2 16 17 11 15 23 6 10 24 9 12 22 4 10 24 34 35 36 3 13 21 3 13 21 3 13 21 5 12 22 5 12 22 5 12 22 4 6 24 4 6 24 4 6 24 4 15 23 4 15 23 4 15 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 82.7103 -48.1137 -162.9112 116.2376 -122.759 -3.4763 -133.0399 -12.0364 107.2463 5.7257 126.7292 -113.9881 -11.4713 114.6463 -128.8941 23.1238 136.8932 -95.0138 19.6008 -104.6409 138.5043 -26.4176 -140.6538 91.4964 -67.4395 172.3198 52.1358 -61.9702 53.9013 177.6001 -84.0647 153.9663 34.9515 -66.6392 170.9795 47.5452 53.5702 -69.5326 172.2577 -4.9394 112.5324 -118.4171 -123.4483 -5.9764 123.074 107.3063 -135.2219 -6.1714 120.8481 -125.5232 1.2972 -121.6959 -8.0672 118.7532 8.2944 121.923 -111.2566 101.6893 -139.4279 -16.2863 -14.968 103.9148 -132.9436 -145.1583 -26.2755 96.8661 158.5265 -86.9174 39.8941 41.7023 156.2584 -76.93 -83.7514 30.8047 157.6162 51.9102 -66.8895 172.3684 -65.4956 175.7047 54.9626 169.1715 50.3718 -70.3703 -49.7982 -169.1826 69.2992 61.4903 -57.8942 -179.4124 -174.2057 66.4099 -55.1083 58.5946 -60.6278 178.4347 -55.3146 -174.5371 64.5254 -178.0544 62.7232 -58.2143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11321 LenP2D= 35848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.46D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00135 0.00341 0.00399 0.00488 0.00534 0.00734 0.00932 0.01145 0.01307 0.01388 0.01894 0.02741 0.03562 0.03875 0.04203 0.04362 0.04893 0.05052 0.05310 0.05675 0.05719 0.05762 0.05776 0.05809 0.05846 0.05896 0.05927 0.06752 0.06868 0.06961 0.06992 0.07389 0.07897 0.08105 0.08273 0.09036 0.09446 0.09994 0.10064 0.10157 0.10574 0.10688 0.12230 0.14381 0.14597 0.15095 0.15268 0.15748 0.15899 0.15960 0.15994 0.16014 0.16024 0.16041 0.16061 0.16100 0.16225 0.16312 0.16403 0.16464 0.16693 0.17018 0.17543 0.18830 0.18996 0.19866 0.20816 0.21868 0.24746 0.25235 0.25709 0.26787 0.27084 0.28751 0.29173 0.30666 0.31535 0.31628 0.31729 0.31999 0.32103 0.32328 0.32446 0.32715 0.33197 0.33385 0.33461 0.33529 0.33637 0.33802 0.33864 0.34022 0.34048 0.34080 0.34114 0.34135 0.34205 0.34280 0.34326 0.34822 0.35566 0.37344 0.37845 0.39407 0.39711 0.41225 0.41888 0.44116 0.72763 1.01383 RFO step: Lambda=-3.81918447D-07. 1 2 3 0.00170866 0.00000171 0.00000000 0.00000127 0.00000044 0.00000044 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 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 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 3.60370 3.04860 3.06846 3.58803 2.79192 2.85060 2.79148 2.81011 2.81279 2.75796 2.77332 2.75368 2.78046 2.92304 2.90926 2.08470 2.90184 2.09155 2.93448 2.09516 2.88186 2.09528 2.09291 2.89867 2.88324 2.08674 2.08526 2.08414 2.08523 2.08591 2.08490 2.08057 2.08461 2.08606 2.08930 2.09556 2.07958 2.07290 2.07637 2.07444 1.97525 1.88181 1.62114 2.11530 1.89142 1.91466 1.88834 1.85035 1.98279 1.98909 1.97232 1.80478 1.92695 1.87504 1.96631 1.97020 1.91560 1.78583 1.89786 1.93241 2.02606 1.92641 1.89286 1.92881 1.87594 1.92168 1.92914 1.92360 1.88362 1.85061 1.86013 1.89985 1.99240 1.91261 1.94328 1.95292 1.98937 1.81145 1.83337 1.94815 1.93198 1.83278 1.87580 1.92532 1.93938 1.88973 1.99419 1.92970 1.91975 1.92333 1.89033 1.90107 1.89901 1.93560 1.92456 1.91162 1.90062 1.88836 1.90242 1.93265 1.91603 1.91674 1.88448 1.91166 1.90175 1.94046 1.93139 1.84587 1.90595 1.92413 1.91548 1.85209 1.85032 1.84711 1.97219 1.96448 1.96523 1.80645 -0.58187 -2.53250 1.09687 -3.08493 -0.99403 3.11427 -1.06752 1.02337 -0.82458 1.27681 -2.91548 -0.36100 1.74646 -2.44830 -0.03934 2.02698 -2.07178 -0.66695 -2.81933 1.38593 0.44950 -1.57340 2.50623 -1.14704 3.00699 0.90926 -1.17143 0.90567 3.00867 -1.53497 2.64172 0.59420 -1.12978 2.98627 0.89170 1.04140 -1.07988 3.12997 0.62683 2.69038 -1.43032 -1.45370 0.60985 2.77233 2.64753 -1.57210 0.59038 1.33418 -2.87455 -0.79386 -2.94101 -0.86655 1.21414 -0.72958 1.34488 -2.85761 1.38737 -2.75199 -0.64672 -0.61352 1.53030 -2.64762 -2.79328 -0.64946 1.45581 -3.06457 -1.02227 1.17083 1.11233 -3.12856 -0.93546 -0.99240 1.04990 -3.04018 1.05242 -1.03451 -3.12816 -0.98438 -3.07131 1.11823 3.12193 1.03500 -1.05865 -1.10216 3.07434 0.98083 0.89402 -1.21266 2.97701 3.03852 0.93184 -1.16167 0.90267 -1.17650 3.01611 -1.09394 3.11008 1.01949 3.01802 0.93886 -1.15173 0.00002 0.00013 0.00019 0.00007 -0.00006 -0.00008 0.00000 -0.00002 0.00006 0.00004 0.00004 -0.00006 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00009 0.00002 0.00003 0.00008 0.00005 -0.00011 0.00003 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00006 0.00003 0.00002 0.00004 -0.00004 -0.00006 -0.00004 0.00002 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0.00024 0.00022 0.00018 -0.00034 0.00007 0.00026 0.00008 -0.00017 0.00007 0.00006 0.00016 0.00000 0.00008 -0.00011 -0.00017 -0.00003 -0.00003 0.00002 0.00011 -0.00001 -0.00005 -0.00009 -0.00001 0.00002 0.00030 -0.00011 -0.00011 0.00021 -0.00001 -0.00006 -0.00005 0.00001 -0.00009 -0.00009 0.00000 -0.00016 0.00015 0.00002 0.00007 -0.00005 -0.00007 0.00004 -0.00009 0.00003 0.00012 0.00000 0.00002 0.00003 -0.00003 0.00001 -0.00003 -0.00016 -0.00002 0.00005 0.00005 0.00003 0.00005 0.00005 -0.00008 -0.00001 -0.00012 0.00019 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00015 0.00013 0.00002 -0.00004 0.00008 0.00010 0.00007 0.00032 -0.00028 -0.00035 -0.00028 -0.00059 -0.00067 -0.00059 -0.00042 -0.00050 -0.00042 -0.00039 -0.00018 -0.00030 0.00072 0.00056 0.00069 0.00054 0.00044 0.00051 -0.00074 -0.00059 -0.00071 0.00032 0.00027 0.00041 -0.00012 0.00001 0.00000 -0.00039 -0.00069 -0.00057 0.00036 0.00031 0.00011 0.00079 0.00086 0.00082 -0.00012 -0.00013 -0.00012 -0.00039 -0.00039 -0.00038 -0.00013 -0.00014 -0.00013 0.00037 0.00050 0.00048 0.00060 0.00072 0.00071 0.00038 0.00051 0.00049 -0.00001 -0.00001 0.00015 -0.00001 -0.00001 0.00014 -0.00004 -0.00004 0.00012 -0.00061 -0.00051 -0.00066 -0.00068 -0.00058 -0.00073 -0.00066 -0.00055 -0.00070 0.00100 0.00102 0.00103 0.00077 0.00079 0.00080 0.00087 0.00090 0.00090 -0.00039 -0.00033 -0.00042 -0.00053 -0.00048 -0.00056 -0.00047 -0.00042 -0.00050 -0.00078 -0.00061 -0.00052 -0.00076 -0.00059 -0.00049 -0.00075 -0.00059 -0.00049 0.00015 0.00012 0.00033 0.00033 -0.00006 -0.00039 0.00013 0.00023 0.00027 0.00030 0.00045 -0.00029 0.00001 -0.00020 -0.00026 -0.00002 -0.00012 0.00000 0.00002 -0.00009 -0.00005 0.00001 0.00001 -0.00010 -0.00011 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00007 -0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00143 0.00039 0.00006 0.00088 0.00071 -0.00084 0.00001 -0.00006 0.00003 -0.00013 0.00026 -0.00027 0.00089 -0.00029 -0.00002 -0.00012 -0.00016 -0.00002 0.00045 -0.00026 0.00013 -0.00011 -0.00019 0.00020 -0.00045 -0.00027 0.00003 0.00044 0.00002 0.00038 -0.00011 -0.00007 0.00012 -0.00023 -0.00008 0.00004 -0.00009 -0.00017 -0.00006 0.00008 0.00021 0.00013 -0.00002 0.00030 -0.00040 0.00023 -0.00022 0.00009 -0.00030 0.00022 -0.00009 -0.00005 0.00013 -0.00011 -0.00003 0.00039 -0.00011 -0.00010 -0.00004 0.00032 -0.00021 0.00012 0.00000 -0.00027 0.00003 -0.00002 -0.00003 -0.00010 -0.00002 0.00011 0.00005 -0.00053 0.00020 0.00014 -0.00018 0.00002 0.00031 0.00156 0.00125 0.00206 -0.00014 -0.00051 0.00003 -0.00150 -0.00187 -0.00133 -0.00042 -0.00079 -0.00026 -0.00185 -0.00158 -0.00144 0.00198 0.00158 0.00149 0.00025 -0.00010 0.00000 -0.00137 -0.00123 -0.00085 0.00074 0.00045 0.00064 -0.00026 -0.00037 -0.00028 -0.00101 -0.00089 -0.00051 0.00071 0.00084 0.00057 0.00146 0.00152 0.00153 0.00100 0.00161 0.00136 0.00011 0.00072 0.00047 0.00045 0.00105 0.00080 0.00006 -0.00035 -0.00002 0.00028 -0.00014 0.00019 -0.00003 -0.00044 -0.00011 -0.00013 -0.00018 0.00000 -0.00049 -0.00054 -0.00036 -0.00029 -0.00033 -0.00015 -0.00046 -0.00028 -0.00048 -0.00045 -0.00026 -0.00046 -0.00102 -0.00084 -0.00103 0.00228 0.00252 0.00242 0.00181 0.00206 0.00195 0.00209 0.00233 0.00223 -0.00085 -0.00062 -0.00080 -0.00092 -0.00069 -0.00087 -0.00109 -0.00086 -0.00103 -0.00053 -0.00059 -0.00057 -0.00097 -0.00103 -0.00101 -0.00047 -0.00054 -0.00052 3.60385 3.04872 3.06878 3.58836 2.79186 2.85022 2.79160 2.81033 2.81306 2.75826 2.77376 2.75339 2.78047 2.92285 2.90900 2.08468 2.90171 2.09155 2.93450 2.09507 2.88182 2.09529 2.09292 2.89856 2.88313 2.08673 2.08527 2.08412 2.08525 2.08591 2.08492 2.08050 2.08461 2.08607 2.08926 2.09554 2.07955 2.07294 2.07637 2.07442 1.97382 1.88220 1.62120 2.11618 1.89213 1.91382 1.88835 1.85029 1.98282 1.98896 1.97258 1.80451 1.92784 1.87475 1.96630 1.97008 1.91544 1.78581 1.89831 1.93215 2.02619 1.92630 1.89267 1.92901 1.87548 1.92141 1.92917 1.92404 1.88364 1.85099 1.86002 1.89978 1.99252 1.91238 1.94320 1.95296 1.98928 1.81128 1.83331 1.94823 1.93219 1.83290 1.87578 1.92562 1.93899 1.88996 1.99398 1.92980 1.91944 1.92355 1.89024 1.90102 1.89913 1.93549 1.92453 1.91201 1.90051 1.88825 1.90238 1.93297 1.91582 1.91686 1.88448 1.91140 1.90178 1.94044 1.93135 1.84578 1.90593 1.92424 1.91554 1.85156 1.85052 1.84725 1.97201 1.96450 1.96555 1.80801 -0.58061 -2.53044 1.09673 -3.08543 -0.99400 3.11278 -1.06939 1.02204 -0.82500 1.27602 -2.91574 -0.36285 1.74488 -2.44975 -0.03736 2.02856 -2.07028 -0.66669 -2.81944 1.38593 0.44813 -1.57463 2.50539 -1.14630 3.00745 0.90990 -1.17169 0.90531 3.00839 -1.53598 2.64083 0.59369 -1.12907 2.98710 0.89227 1.04286 -1.07836 3.13149 0.62783 2.69199 -1.42896 -1.45359 0.61057 2.77280 2.64798 -1.57105 0.59118 1.33424 -2.87490 -0.79388 -2.94074 -0.86669 1.21433 -0.72960 1.34445 -2.85772 1.38724 -2.75216 -0.64672 -0.61402 1.52976 -2.64798 -2.79357 -0.64979 1.45566 -3.06503 -1.02255 1.17036 1.11188 -3.12882 -0.93591 -0.99341 1.04907 -3.04121 1.05469 -1.03199 -3.12575 -0.98257 -3.06925 1.12018 3.12402 1.03734 -1.05642 -1.10301 3.07372 0.98003 0.89311 -1.21335 2.97615 3.03744 0.93098 -1.16270 0.90214 -1.17708 3.01553 -1.09491 3.10905 1.01848 3.01755 0.93832 -1.15225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000028 0.006071 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.680751e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 3 3 4 4 5 6 6 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 7 8 19 9 14 10 14 12 13 11 13 18 10 11 20 13 21 12 22 15 23 24 16 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.907 1.6133 1.6238 1.8987 1.4774 1.5085 1.4772 1.487 1.4885 1.4594 1.4676 1.4572 1.4714 1.5468 1.5395 1.1032 1.5356 1.1068 1.5529 1.1087 1.525 1.1088 1.1075 1.5339 1.5257 1.1043 1.1035 1.1029 1.1035 1.1038 1.1033 1.101 1.1031 1.1039 1.1056 1.1089 1.1005 1.0969 1.0988 1.0977 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 9 10 12 1 13 2 2 2 10 10 11 3 3 3 9 9 13 5 5 5 9 9 12 4 4 4 11 11 15 4 4 4 6 6 10 2 2 2 3 3 16 12 12 12 25 25 26 14 14 14 28 28 29 14 14 14 31 31 32 6 6 6 34 34 35 1 1 1 37 37 38 1 1 1 1 1 1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 7 8 19 8 19 19 14 14 13 11 18 10 11 20 11 20 20 9 13 21 13 21 21 9 12 22 12 22 22 11 15 23 15 23 23 6 10 24 10 24 24 3 16 17 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.1736 107.8197 92.8846 121.198 108.3705 109.7022 108.1941 106.0175 113.6055 113.9665 113.0056 103.4065 110.4062 107.4319 112.6615 112.8842 109.7557 102.3205 108.7394 110.7187 116.0846 110.3751 108.4528 110.5126 107.4832 110.1041 110.5313 110.2141 107.9234 106.0319 106.5777 108.8535 114.156 109.5845 111.3417 111.894 113.9827 103.7882 105.0443 111.6207 110.6945 105.0103 107.4754 110.3127 111.1186 108.2736 114.2588 110.5639 109.9933 110.1989 108.3081 108.9233 108.805 110.9016 110.2692 109.5276 108.8974 108.1949 109.0008 110.7327 109.7804 109.8213 107.973 109.5303 108.9623 111.18 110.6604 105.7607 109.2028 110.2445 109.7492 106.1171 106.0154 105.8315 112.9979 112.5566 112.5997 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 19 5 5 5 7 7 7 8 8 8 14 14 14 9 9 9 14 14 14 10 10 10 13 13 13 12 12 12 1 1 1 18 18 18 13 13 13 2 2 2 11 11 11 20 20 20 2 2 2 10 10 10 20 20 20 3 3 3 9 9 9 21 21 21 5 5 5 9 9 9 22 22 22 4 4 4 11 11 11 23 23 23 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 19 19 19 19 19 19 19 19 19 9 9 9 14 14 14 10 10 10 14 14 14 12 12 12 13 13 13 11 11 11 13 13 13 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 37 38 39 37 38 39 37 38 39 10 11 20 3 16 17 9 13 21 2 16 17 11 15 23 6 10 24 9 12 22 4 10 24 34 35 36 3 13 21 3 13 21 3 13 21 5 12 22 5 12 22 5 12 22 4 6 24 4 6 24 4 6 24 4 15 23 4 15 23 4 15 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 103.5019 -33.3384 -145.1013 62.846 -176.7532 -56.9538 178.4347 -61.1645 58.6349 -47.2448 73.156 -167.0446 -20.6836 100.065 -140.2775 -2.2543 116.1373 -118.7042 -38.2133 -161.5358 79.4079 25.7546 -90.1489 143.5967 -65.7208 172.288 52.0966 -67.1182 51.8914 172.3838 -87.9471 151.3596 34.045 -64.7317 171.1005 51.0906 59.6676 -61.8723 179.3339 35.9147 154.1474 -81.9513 -83.291 34.9418 158.843 151.6924 -90.0748 33.8264 76.4426 -164.6995 -45.4848 -168.5077 -49.6498 69.5649 -41.8016 77.0562 -163.729 79.4904 -157.6774 -37.0544 -35.1524 87.6798 -151.6972 -160.0432 -37.211 83.4119 -175.5869 -58.5719 67.0838 63.7316 -179.2534 -53.5977 -56.8602 60.1549 -174.1895 60.299 -59.2731 -179.2306 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1784999999999 AuxInfo=1/0/N:15,16,17,18,19,12,11,9,10,13,14,7,8,6,4,2,3,5,1/E:(2,3)(12,13)/CRV:12.1,13.1/rA:39SOOOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s2;s3s9;s5s9;s4s11;s4s6s10;s2s3;s12;s14;s14;s6;s1;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.860645 0.000000 5.715239 2.286315 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6.253606 5.337690 6.827513 7.273302 1.108925 9.299876 5.402962 4.075526 5.857854 4.246409 2.488013 5.810090 4.973435 6.226273 6.293588 7.102282 7.809008 7.204269 8.265478 7.372868 1.805161 0.000000 8.199824 6.543007 5.654760 3.915447 6.399302 2.062888 8.851591 8.592909 5.196196 4.433048 5.499508 4.421969 3.352033 6.795662 5.325755 7.330501 7.972569 1.100464 9.014363 5.041812 4.311459 6.188289 3.779534 3.668761 6.088995 4.933394 5.968566 6.659648 7.827466 8.172183 7.876652 8.855461 8.291589 1.809809 1.807054 0.000000 2.442272 5.487457 6.752070 5.762893 2.862202 7.400048 3.746107 2.970887 5.227291 6.503805 3.953976 4.526466 6.754549 6.497077 3.982679 7.830292 6.293157 8.207070 1.096932 5.442258 7.381755 3.931060 5.013220 7.564235 3.882760 4.914974 3.217984 8.207511 8.629646 7.852675 5.396226 6.435411 7.193969 7.698151 8.983071 8.781967 0.000000 2.442036 5.764044 7.459169 7.123592 3.746900 8.555289 3.040625 3.174136 5.909118 7.329984 4.966570 5.904925 7.901014 6.842327 5.653590 7.987875 6.527159 9.544565 1.098766 6.033963 8.096156 4.925119 6.320726 8.730256 5.548631 6.644674 4.927751 8.452235 8.817274 7.756053 5.776714 6.354721 7.500911 9.172695 10.319481 10.079791 1.830940 0.000000 2.438720 5.355102 7.085038 6.340318 2.795026 7.447477 3.016952 3.759964 5.133982 6.602156 4.235238 4.943796 7.062814 6.650594 4.798512 7.761070 6.736982 8.386348 1.097744 4.995306 7.273660 4.590994 5.083244 8.020950 5.049001 5.706038 3.931130 7.994204 8.704509 7.631658 6.056382 6.736969 7.766720 8.028265 9.274461 8.778180 1.825409 1.827392 0.000000 0.4507415 0.2705528 0.1951353 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11280 LenP2D= 35384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.50D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1353.60912402096 -1353.67848308799 -0.069359067033 -1354.06604440248 -0.387561314486 -1352.94910751292 1.116936889559 -1354.13443015361 -1.185322640687 -1354.25449281858 -0.120062664971 -1354.26104706297 -0.006554244389 -1354.26241809593 -0.001371032959 -1354.26260377539 -0.000185679464 -1354.26260882605 -0.000005050659 -1354.26244447534 0.000164350708 -1354.26244529137 -0.000000816033 -1354.26244516314 0.000000128230 -1354.26244541359 -0.000000250448 -1354.26244543809 -0.000000024503 -1354.26244543879 -0.000000000698 -1354.26244543898 -0.000000000187 -1354.26244543891 0.000000000065 -1354.26244543894 -0.000000000030 -1354.26244544 19 1.351195234039e+03 -6.983766852338e+03 2.379636044165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.54886969e-01 -1.87585423e+00 -9.68531399e-02 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 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053525036 -0.103780529 0.017142587 0.021462541 0.013527127 -0.002776967 -0.012009643 0.023398434 0.005951426 -0.003157365 0.005081374 -0.026140952 -0.038782658 -0.037910493 0.005277321 0.000272333 0.002037999 0.017923870 0.025146390 0.131591708 0.151235623 0.076368119 0.040773452 -0.179641628 0.008499610 -0.001313936 0.006614372 -0.014856148 0.000788617 0.007295157 -0.008835260 -0.003923873 -0.001600009 0.003539957 -0.001323844 -0.003501704 -0.001295239 -0.005160727 0.014739015 -0.000138444 0.007519248 0.000604718 0.004125892 -0.007568380 -0.002664665 0.003279950 0.009964358 0.002135762 -0.001609496 -0.003260493 -0.012995230 0.002045889 -0.006404293 0.006585408 0.017262978 -0.079743773 0.025853321 -0.008002786 -0.006462710 -0.007513677 0.002087028 -0.007310515 -0.008891381 -0.006382735 -0.001204559 0.004773403 0.005854632 0.003092934 -0.002399644 0.002256372 0.003423532 0.006184197 0.000865612 0.004697123 -0.000075646 -0.003494143 -0.003315960 0.000675045 0.003976853 -0.002919865 0.001309564 -0.000596226 -0.003323315 0.001237152 -0.004195900 0.001651668 -0.002877861 0.002612462 0.000623403 -0.004243978 -0.000369108 -0.000538270 0.001581049 0.004787083 0.003062227 -0.001287820 -0.004048336 0.004852018 -0.000280045 -0.002454401 -0.004524865 -0.006739655 -0.009424879 0.002114425 -0.002983888 -0.006728941 -0.005197778 -0.001654874 -0.000822482 0.008425360 -0.005325722 -0.000759330 0.010193701 -0.000887415 -0.002955147 0.008369471 -0.002636228 0.179641628 0.030626319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1354.36650633713 -1354.36656031337 -0.000053976245 -1354.36654793492 0.000012378451 -1354.36656087129 -0.000012936372 -1354.36656129789 -0.000000426598 -1354.36656132022 -0.000000022334 -1354.36656137092 -0.000000050692 -1354.36656137192 -0.000000001003 -1354.36656137200 -0.000000000075 -1354.36656137196 0.000000000038 -1354.36656137 10 1.348965108552e+03 -6.896840348996e+03 2.338176329908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312404 -18.804650 -18.786247 -18.784864 -18.780525 -18.780266 -18.773351 -18.765493 -10.007132 -10.001859 -9.966225 -9.964513 -9.963540 -9.961977 -9.960337 -9.944050 -9.893909 -9.884380 -9.876540 -7.903059 -5.923011 -5.921537 -5.920025 -0.997607 -0.988287 -0.974375 -0.928965 -0.919403 -0.899393 -0.895067 -0.744384 -0.733531 -0.715434 -0.677235 -0.652970 -0.627019 -0.616079 -0.601516 -0.569620 -0.565775 -0.518702 -0.512004 -0.484653 -0.473489 -0.453554 -0.447958 -0.446409 -0.440393 -0.433025 -0.426049 -0.415795 -0.407791 -0.400511 -0.396010 -0.389193 -0.383022 -0.378802 -0.364203 -0.350382 -0.348321 -0.340166 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74110 1.22729 0.97829 1.00513 1.17336 0.52288 1.79652 1.79674 1.79600 0.21037 0.20929 0.20820 0.67630 0.69429 0.69716 0.52706 0.41829 0.25664 1.13245 0.85924 0.94748 0.94209 1.16247 1.00989 1.21885 0.39859 0.23458 0.37424 1.13244 0.85924 0.94747 0.94010 1.10480 1.15391 1.13839 0.29976 0.35144 0.35343 1.13244 0.85928 0.94959 0.91222 1.12140 1.12385 1.15683 0.31326 0.30335 0.36528 1.13267 0.85905 0.96226 0.96408 0.91921 1.14131 1.25068 0.29296 0.43949 0.46751 1.13240 0.85936 0.94477 0.91117 1.08980 1.20606 1.11458 0.27862 0.38337 0.36166 1.13290 0.85885 0.98606 1.01740 1.11119 1.14442 0.99393 0.43999 0.43106 0.36882 1.13288 0.85889 0.98117 1.02209 1.18121 1.22122 0.85308 0.48708 0.48308 0.30282 1.17444 0.81392 0.74506 0.55496 0.80695 0.79558 0.95438 0.02717 0.05307 0.22888 1.17441 0.81392 0.74396 0.58616 0.90483 0.82998 0.82835 0.05514 0.09019 0.06156 1.17443 0.81391 0.74673 0.55022 0.76430 0.87937 0.91440 0.00057 0.06780 0.13932 1.17446 0.81395 0.74357 0.56006 0.77897 0.86022 0.89979 0.04328 0.02401 0.11193 1.17456 0.81387 0.75979 0.57532 0.86142 0.80416 0.81644 0.10610 0.08616 0.11622 1.17473 0.81376 0.77514 0.42410 0.74641 0.81694 0.83674 0.01808 0.00142 0.03238 1.17421 0.81429 0.72549 0.70744 0.92867 0.88815 0.90834 0.21783 0.17888 0.19357 1.17423 0.81428 0.72920 0.67843 0.93042 0.88021 0.91232 0.22523 0.14690 0.19804 1.17420 0.81425 0.72755 0.69897 0.90470 0.94465 0.88189 0.16548 0.23503 0.15228 1.17437 0.81430 0.74905 0.66783 0.79579 0.87744 0.95681 0.11076 0.15420 0.20028 1.17431 0.81423 0.73983 0.78868 0.92312 0.78165 0.98333 0.19875 0.11307 0.21514 0.51261 0.21497 0.51318 0.24545 0.50569 0.20936 0.51394 0.24821 0.51276 0.24590 0.50812 0.26121 0.50854 0.26141 0.50749 0.26722 0.51097 0.26184 0.50818 0.27512 0.50657 0.25748 0.50673 0.23484 0.50688 0.27228 0.50741 0.27840 0.51138 0.25685 0.51220 0.27545 0.51366 0.25231 0.50090 0.21783 0.50096 0.21693 0.50002 0.21025 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 S O O O O O O O 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 1.065084 -0.279898 -0.280989 -0.237501 -0.429214 -0.281787 -0.484604 -0.523519 -0.154422 -0.088502 -0.051042 -0.010238 -0.114048 0.360290 -0.736872 -0.689264 -0.699015 -0.500819 -0.732117 0.272423 0.241374 0.284952 0.237846 0.241343 0.230668 0.230051 0.225290 0.227188 0.216692 0.235944 0.258424 0.220842 0.214189 0.231767 0.212344 0.234031 0.281270 0.282110 0.289729 0.00000 -5.68883644e-01 -1.52972645e+00 3.11260755e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4460 -3.8882 0.0791 4.1491 -108.8700 -105.9389 -130.3512 -11.3197 -3.8289 -1.8638 6.1834 9.1145 -15.2979 -11.3197 -3.8289 -1.8638 -91.4449 8.5454 2.6535 0.4232 -80.0482 -5.6753 -37.0031 2.2260 -0.4711 -6.4840 -3718.7532 -2469.9407 -632.7477 -111.1524 -36.6225 32.3372 -22.9269 -34.2429 -27.6050 -995.7099 -899.6121 -532.7084 -49.7398 -19.8919 1.6736 0 -1354.3665614 4.655E-9 4.205E-5 4.597198,6.7763942,-11.3735922,-8.4159332,-2.8466591,-1.385707 C01 [X(C11H20O7S1)] -0.5688836 -1.5297265 0.0311261 @ -0.000000612 0.000037984 0.000008596 -0.000107560 0.000028228 0.000024888 -0.000019158 0.000046809 0.000054422 -0.000044575 -0.000012359 -0.000031991 0.000020369 -0.000040545 0.000071757 0.000023705 0.000014501 -0.000070924 -0.000022648 0.000042970 0.000155573 0.000000098 -0.000001353 -0.000204861 0.000047953 0.000053948 -0.000109674 0.000070527 -0.000052238 -0.000021226 -0.000068523 0.000071703 0.000043432 0.000071280 -0.000048675 -0.000027571 -0.000074508 0.000042417 0.000116129 0.000073893 -0.000067368 -0.000021638 0.000013863 0.000017958 0.000029944 0.000030912 -0.000039710 -0.000036435 -0.000036727 -0.000006230 0.000050042 -0.000022215 -0.000031107 0.000010192 0.000056633 -0.000057243 -0.000006391 -0.000001713 -0.000009026 -0.000006927 -0.000012288 -0.000005078 -0.000010468 0.000007175 -0.000028358 0.000012398 0.000022471 0.000003870 -0.000000612 0.000000466 -0.000014510 0.000000834 0.000006248 -0.000006350 0.000008195 -0.000007955 0.000013190 -0.000011177 0.000006352 -0.000007915 -0.000013083 -0.000003374 -0.000002336 0.000005448 -0.000012961 0.000000984 0.000001454 -0.000019849 0.000019265 0.000021348 -0.000009784 0.000031869 -0.000004866 -0.000011543 0.000001058 0.000012552 0.000006345 -0.000008800 -0.000014000 0.000002613 0.000006986 0.000009481 0.000016055 -0.000011253 0.000008021 0.000009836 0.000005967 0.000001272 -0.000006908 0.000011799 -0.000018049 0.000001812 0.000003142 -0.000028759 -0.000005705 -0.000004194 -0.000007327 276.1784999999999 AuxInfo=1/0/N:15,16,17,18,19,12,11,9,10,13,14,7,8,6,4,2,3,5,1/E:(2,3)(12,13)/CRV:12.1,13.1/rA:39SOOOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s2;s3s9;s5s9;s4s11;s4s6s10;s2s3;s12;s14;s14;s6;s1;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290070 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H20O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1784999999999 0 1 AuxInfo=1/0/N:15,16,17,18,19,12,11,9,10,13,14,7,8,6,4,2,3,5,1/E:(2,3)(12,13)/CRV:12.1,13.1/rA:39SOOOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s2;s3s9;s5s9;s4s11;s4s6s10;s2s3;s12;s14;s14;s6;s1;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18327.inp" -scrdir="/scratch/" chk=000290070-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 000290070 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 32 16 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000316 0.000077 0.026752 0.008411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.081711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.3323817202 238 548 238 79 79 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 39 39 39 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 0 276.1784999999999 AuxInfo=1/0/N:15,16,17,18,19,12,11,9,10,13,14,7,8,6,4,2,3,5,1/E:(2,3)(12,13)/CRV:12.1,13.1/rA:39SOOOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s2;s3s9;s5s9;s4s11;s4s6s10;s2s3;s12;s14;s14;s6;s1;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.335492 0.000000 5.073801 2.376705 0.000000 5.191277 4.123728 3.135598 0.000000 1.906995 3.084427 4.421959 3.712446 0.000000 6.463870 4.531876 3.644674 2.416490 4.816647 0.000000 1.613252 3.366115 5.568987 6.264421 2.942873 7.084177 0.000000 1.623756 3.546121 4.708032 5.082452 2.858045 6.753284 2.820103 0.000000 3.559963 1.477422 2.355803 2.927262 2.471296 3.237380 3.975046 3.952920 0.000000 4.969345 2.373839 1.477187 2.511943 3.846188 2.375506 5.439561 5.035785 1.546808 0.000000 2.839729 2.477703 3.106410 2.429727 1.467577 3.721510 3.843638 3.118406 1.539515 2.568601 0.000000 4.134958 3.830534 3.764168 1.488462 2.436077 3.001389 5.247215 4.379906 2.541335 2.940615 1.552861 0.000000 5.723313 3.756589 2.448994 1.459450 4.294474 1.457184 6.487025 5.712782 2.615229 1.535585 2.938234 2.466836 0.000000 4.440637 1.508474 1.487045 4.256618 4.285123 4.742104 4.601652 4.128609 2.418678 2.367621 3.321843 4.462475 3.710653 0.000000 4.427543 5.045942 4.989951 2.415881 2.952525 4.283166 5.806534 4.530579 3.925313 4.389991 2.583649 1.525015 3.753505 5.653613 0.000000 5.613056 2.453173 2.491558 5.462670 5.514665 5.377394 5.398301 5.454763 3.439017 3.172268 4.655599 5.734417 4.600129 1.533909 7.042043 0.000000 4.337761 2.490245 2.441724 4.884887 4.679716 5.923972 4.653869 3.519396 3.491934 3.613534 3.851782 5.073498 4.695312 1.525743 5.958192 2.569801 0.000000 7.606882 5.939167 4.820281 2.956407 5.868842 1.471355 8.371887 7.829233 4.611642 3.729698 4.810894 3.716027 2.442159 6.062726 4.627966 6.727198 7.133293 0.000000 1.898705 5.143367 6.748377 6.153388 2.757923 7.546596 2.852787 2.884517 5.068171 6.481162 4.039665 4.874329 6.955408 6.284157 4.639687 7.489493 6.142622 8.497310 0.000000 3.834916 2.091958 3.308638 3.555680 2.593892 3.293834 3.984994 4.607313 1.103175 2.221878 2.176058 2.924598 3.156979 3.267270 4.307711 3.970811 4.440165 4.679533 5.162828 0.000000 5.719320 2.810460 2.136332 3.414420 4.608293 2.419843 5.939033 5.933149 2.193114 1.106802 3.495897 3.821974 2.158460 2.786544 5.323513 3.038230 4.230279 3.810416 7.259031 2.435666 0.000000 2.827654 2.631043 2.898059 2.612084 2.121697 4.354365 4.008213 2.496276 2.186072 2.902776 1.108713 2.168017 3.260784 3.084389 2.815854 4.577563 3.195887 5.365569 4.127696 3.082796 3.948454 0.000000 4.616036 4.163118 4.293702 2.124037 2.739907 2.614137 5.515638 5.167429 2.730535 3.145170 2.189755 1.108776 2.660070 4.962255 2.187645 6.050436 5.802717 3.312493 5.247951 2.692658 3.764936 3.087105 0.000000 6.539051 4.420723 2.546436 2.031520 5.248342 2.130559 7.334241 6.304501 3.512119 2.187835 3.823733 3.362321 1.107521 4.000845 4.446429 4.788057 4.850764 2.664152 7.823275 4.160655 2.666866 3.894909 3.680531 0.000000 4.379217 5.140431 4.915435 2.665848 3.296951 4.899914 5.883604 4.095830 4.244717 4.643180 2.819452 2.174416 4.075486 5.551872 1.104257 7.027931 5.583597 5.264169 4.648531 4.844840 5.680524 2.600353 3.104241 4.582533 0.000000 5.519262 5.940492 5.614350 2.648322 3.969177 4.299282 6.869800 5.615757 4.706169 4.926624 3.529083 2.166580 3.979619 6.462231 1.103473 7.798498 6.840136 4.281916 5.625776 5.018702 5.783416 3.795705 2.522937 4.558567 1.789574 0.000000 4.066569 5.312960 5.700009 3.389786 2.658685 4.992186 5.430181 4.444780 4.267368 5.036913 2.873054 2.168749 4.605332 6.148176 1.102880 7.520537 6.428400 5.409292 3.890831 4.467015 5.917646 3.236807 2.534411 5.408859 1.796007 1.794043 0.000000 6.047354 2.731336 2.695171 5.387928 5.655361 4.823125 5.794075 6.109563 3.359739 2.909707 4.776990 5.679415 4.315382 2.185914 7.102949 1.103458 3.517871 6.178756 7.860209 3.663220 2.406217 4.925739 5.806624 4.554395 7.244763 7.770091 7.589235 0.000000 6.468332 3.424769 2.828813 5.952004 6.418893 5.925361 6.336075 6.090717 4.335401 3.801489 5.446647 6.434067 5.058710 2.178165 7.691788 1.103814 2.785121 7.166944 8.352654 4.964033 3.673533 5.218679 6.830273 5.008316 7.576150 8.399905 8.265609 1.795826 0.000000 5.496517 2.652555 3.434744 6.269135 5.692009 6.219698 4.992340 5.445251 3.907068 4.007155 5.087367 6.334024 5.503305 2.168287 7.599396 1.103281 2.874726 7.623605 7.375301 4.293830 3.868675 5.030666 6.621270 5.800363 7.588696 8.438591 7.947685 1.787493 1.796839 0.000000 3.696327 2.684432 2.718877 4.429380 4.073985 5.867234 4.355779 2.644994 3.401849 3.723514 3.302120 4.496954 4.573072 2.174721 5.164761 3.514922 1.100989 6.991711 5.371081 4.410103 4.557160 2.438009 5.352063 4.800261 4.679351 6.084252 5.604669 4.345166 3.825347 3.825085 0.000000 4.310456 2.796444 3.405335 5.844332 5.030729 6.793274 4.315422 3.562057 4.074955 4.439850 4.479572 5.851956 5.651523 2.164246 6.708300 2.777673 1.103130 8.072016 6.130435 4.877418 4.939971 3.893422 6.525756 5.885697 6.348128 7.659436 7.042470 3.815744 3.036300 2.643547 1.782865 0.000000 5.375375 3.445184 2.671271 5.256190 5.643123 6.294323 5.747828 4.403369 4.306272 4.074179 4.670904 5.709633 4.996597 2.165341 6.557387 2.873080 1.103894 7.396875 7.129427 5.295240 4.636381 3.938773 6.482721 4.904072 6.094559 7.348812 7.149046 3.833869 2.649099 3.335877 1.800936 1.796351 0.000000 7.413417 6.206804 5.161448 2.646733 5.639735 2.136057 8.352283 7.592385 4.818306 4.146221 4.657887 3.319221 2.724028 6.405192 3.905979 7.273006 7.314828 1.105610 8.110700 4.954668 4.477342 5.160688 3.006311 2.996205 4.552943 3.374857 4.708718 6.848168 7.736093 8.145803 7.007238 8.272657 7.608037 0.000000 8.299752 6.388772 4.892760 3.396325 6.661719 2.132127 9.076005 8.351142 5.191876 4.047680 5.465327 4.459580 2.734708 6.253606 5.337689 6.827513 7.273301 1.108924 9.299875 5.402962 4.075526 5.857853 4.246409 2.488013 5.810090 4.973435 6.226272 6.293588 7.102282 7.809008 7.204269 8.265478 7.372868 1.805160 0.000000 8.199824 6.543007 5.654760 3.915447 6.399302 2.062888 8.851591 8.592909 5.196196 4.433047 5.499509 4.421969 3.352033 6.795662 5.325755 7.330501 7.972569 1.100465 9.014363 5.041812 4.311460 6.188289 3.779534 3.668761 6.088995 4.933394 5.968566 6.659648 7.827465 8.172184 7.876652 8.855461 8.291589 1.809809 1.807054 0.000000 2.442273 5.487458 6.752070 5.762892 2.862203 7.400048 3.746108 2.970887 5.227291 6.503805 3.953976 4.526466 6.754550 6.497078 3.982679 7.830292 6.293158 8.207070 1.096933 5.442258 7.381755 3.931060 5.013220 7.564236 3.882760 4.914975 3.217984 8.207511 8.629646 7.852676 5.396226 6.435412 7.193969 7.698151 8.983070 8.781967 0.000000 2.442036 5.764044 7.459169 7.123592 3.746899 8.555288 3.040625 3.174136 5.909117 7.329983 4.966570 5.904924 7.901014 6.842327 5.653590 7.987875 6.527159 9.544565 1.098766 6.033963 8.096156 4.925119 6.320726 8.730257 5.548631 6.644674 4.927751 8.452235 8.817273 7.756053 5.776713 6.354721 7.500911 9.172694 10.319480 10.079791 1.830940 0.000000 2.438720 5.355102 7.085038 6.340318 2.795025 7.447476 3.016952 3.759964 5.133981 6.602156 4.235239 4.943796 7.062814 6.650594 4.798512 7.761069 6.736982 8.386348 1.097744 4.995306 7.273660 4.590994 5.083243 8.020951 5.049001 5.706039 3.931131 7.994204 8.704509 7.631658 6.056381 6.736969 7.766720 8.028265 9.274461 8.778180 1.825409 1.827392 0.000000 C11H20O7S 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 0 276.1784999999999 AuxInfo=1/0/N:15,16,17,18,19,12,11,9,10,13,14,7,8,6,4,2,3,5,1/E:(2,3)(12,13)/CRV:12.1,13.1/rA:39SOOOOOO1O1CCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s2;s3s9;s5s9;s4s11;s4s6s10;s2s3;s12;s14;s14;s6;s1;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4507415 0.2705529 0.1951353 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= 12561 NPrTT= 62586 LenC2= 11280 LenP2D= 35384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.50D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1353.67824074615 -1353.88629597134 -0.208055225191 -1352.89099092270 0.995305048649 -1353.86838706268 -0.977396139984 -1354.24393523198 -0.375548169299 -1354.22877731978 0.015157912199 -1354.23204073996 -0.003263420181 -1354.34495490517 -0.112914165212 -1354.36460486347 -0.019649958298 -1354.36642476388 -0.001819900414 -1354.36652731607 -0.000102552181 -1354.36654327963 -0.000015963561 -1354.36663142196 -0.000088142333 -1354.36662910071 0.000002321246 -1354.36663199951 -0.000002898795 -1354.36663244123 -0.000000441716 -1354.36663261857 -0.000000177343 -1354.36663264534 -0.000000026767 -1354.36663265289 -0.000000007551 -1354.36663265305 -0.000000000166 -1354.36663265309 -0.000000000033 -1354.36663265312 -0.000000000032 -1354.36663265 22 1.348964718649e+03 -6.896839852643e+03 2.338176119620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296792. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.60D+02 6.93D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.06D+02 4.37D+00. 117 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.17D-01 1.63D-01. 117 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.75D-04 1.95D-03. 78 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.05D-08 4.02D-05. 6 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.09D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.12D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.272 -3.365 175.818 1.446 1.328 135.121 341.279 -39.889 295.180 20.835 3.344 316.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3542.200S 2018-04-12T19:51:15.000+02:00 -88.31242 -18.80467 -18.78625 -18.78486 -18.78053 -18.78027 -18.77336 -18.76549 -10.00713 -10.00186 -9.96623 -9.96451 -9.96354 -9.96198 -9.96034 -9.94405 -9.89391 -9.88438 -9.87654 -7.90307 -5.92302 -5.92155 -5.92003 -0.99761 -0.98829 -0.97438 -0.92897 -0.91941 -0.89939 -0.89507 -0.74438 -0.73353 -0.71543 -0.67723 -0.65297 -0.62702 -0.61608 -0.60152 -0.56962 -0.56578 -0.51870 -0.51200 -0.48466 -0.47349 -0.45355 -0.44796 -0.44641 -0.44039 -0.43303 -0.42605 -0.41579 -0.40779 -0.40051 -0.39601 -0.38919 -0.38302 -0.37880 -0.36420 -0.35038 -0.34832 -0.34017 -0.34010 -0.33699 -0.32936 -0.32256 -0.31457 -0.30964 -0.30044 -0.27758 -0.27656 -0.26757 -0.26221 -0.25949 -0.25670 -0.24981 -0.23460 -0.23075 -0.21708 -0.20691 -0.13142 -0.06114 -0.01876 0.01508 0.02433 0.03899 0.05953 0.06529 0.07620 0.08351 0.09657 0.09845 0.10421 0.10760 0.11639 0.12044 0.12483 0.13105 0.13367 0.13485 0.13854 0.14433 0.14835 0.15722 0.16363 0.16461 0.17190 0.17211 0.17828 0.18402 0.18659 0.19713 0.19973 0.20832 0.21335 0.21640 0.22422 0.22574 0.22736 0.23504 0.23941 0.24711 0.25673 0.26545 0.26792 0.27927 0.28630 0.29061 0.30174 0.31517 0.31704 0.33057 0.34276 0.34819 0.36160 0.36460 0.37561 0.37663 0.38909 0.40910 0.41689 0.41888 0.42992 0.43524 0.44997 0.46427 0.47212 0.48392 0.49546 0.51255 0.51914 0.53944 0.56683 0.58841 0.60027 0.62358 0.63219 0.65291 0.68179 0.69806 0.71554 0.73152 0.74447 0.74939 0.76553 0.77290 0.80658 0.83024 0.84340 0.84797 0.85763 0.87456 0.87779 0.90093 0.92045 0.92330 0.93074 0.94328 0.96757 0.98036 0.98703 1.00462 1.01959 1.03405 1.04759 1.05806 1.06542 1.06938 1.07329 1.08266 1.08997 1.09620 1.10143 1.11178 1.12250 1.13023 1.15381 1.15781 1.18199 1.20163 1.20978 1.23461 1.25008 1.25391 1.29799 1.31514 1.32061 1.37236 1.43754 1.47372 1.49918 1.67585 1.70374 1.78537 1.80049 1.87761 5.03153 5.06289 5.12196 7.23484 22.40086 22.48334 22.49640 22.51080 22.55153 22.56573 22.62450 22.63834 22.64969 22.65455 22.66684 41.38881 41.40327 41.49749 41.51843 41.54083 41.56063 41.60349 191.45265 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 S O O O O O O O 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 1.064951 -0.279845 -0.281007 -0.237491 -0.429070 -0.281764 -0.484551 -0.523471 -0.154892 -0.088515 -0.051034 -0.010220 -0.114075 0.360568 -0.736930 -0.689366 -0.699104 -0.500780 -0.732171 0.272565 0.241349 0.284993 0.237876 0.241328 0.230677 0.230060 0.225299 0.227193 0.216699 0.235958 0.258449 0.220844 0.214192 0.231767 0.212355 0.234023 0.281283 0.282118 0.289739 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 S O O O O O O O C C C C C C C C C C C 1.064951 -0.279845 -0.281007 -0.237491 -0.429070 -0.281764 -0.484551 -0.523471 0.117673 0.152834 0.233960 0.227656 0.127253 0.360568 -0.050894 -0.009516 -0.005619 0.177366 0.120968 0.00000 4.89965054e-01 -1.55605225e+00 -6.10157684e-02 2.06272094e+02 -3.36518586e+00 1.75818401e+02 1.44622428e+00 1.32802844e+00 1.35120908e+02 -7.8967 -3.9637 -0.0009 0.0017 0.0023 7.2977 32.2236 42.4848 47.0014 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.1145 42.4229 46.9439 68.5411 76.8028 85.2902 109.9068 124.8765 129.4894 147.0098 161.3126 165.2011 177.6304 180.0896 204.3778 204.7631 222.0890 245.3934 261.7097 279.3378 300.9801 303.3456 315.1593 326.2834 361.7080 374.6079 395.2593 403.7232 436.4622 445.6793 473.9070 497.1307 541.0102 585.4137 601.7209 626.0142 700.7406 717.4333 765.3220 775.9810 801.9126 830.0199 874.7434 889.7773 910.0350 916.7145 920.8996 928.5641 938.1891 966.4106 976.0734 986.7605 999.1498 1016.5161 1031.9273 1035.5608 1053.0064 1090.9384 1109.8913 1115.5088 1131.9613 1142.3318 1150.8875 1164.8720 1205.2862 1238.0190 1248.9597 1253.1961 1276.1706 1281.8788 1299.1279 1305.6427 1314.4302 1331.8618 1346.6741 1355.2591 1367.9917 1380.3945 1389.5055 1396.2410 1416.4462 1417.3190 1429.3227 1446.2823 1453.9411 1455.2509 1463.0464 1465.9761 1470.8524 1473.2480 1478.0181 2959.2431 2994.0460 2996.3958 2997.7354 3005.9879 3011.2037 3011.6369 3018.5413 3039.9484 3053.0932 3067.1596 3097.5303 3098.6198 3100.7566 3106.1279 3107.9088 3119.9423 3122.9083 3187.4134 3198.0489 6.2634 4.5906 5.0313 4.1982 3.5115 2.9903 4.3305 1.3830 1.1300 2.9718 1.7435 2.7725 1.9985 2.3254 1.1437 1.2316 3.6757 3.3968 3.5395 4.8817 3.5742 4.7116 3.7170 6.3884 4.1798 5.3814 5.8324 4.9210 4.0978 3.4662 3.8274 3.3830 8.8725 6.0257 7.2591 5.0934 5.2695 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