Gaussian 09 GINC-KIMIK2063 CBGUSER 000250814 EM64L-G09RevD.01 10-Feb-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 323.1109999999998 0 1 AuxInfo=1/0/N:20,19,18,10,16,17,13,14,11,9,15,12,1,2,7,8,6,5,4,3/E:(5,6)(7,8)(13,14)/CRV:11.3,12.3,17.1,18.1/rA:42ClClSOO1O1NNCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s3s10;s5s7s8;s8;s8;s4s6s9;s1s13;s2s14;s4;s3;s18;s9;s10;s10;s7;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30151.inp" -scrdir="/scratch/" chk=000250814.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250814 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 0 0 2 2 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 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 (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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 19 20 20 20 16 17 11 19 15 18 12 15 9 12 24 12 13 14 10 15 21 11 22 23 25 26 16 27 28 17 29 30 31 32 33 34 20 35 36 37 38 39 40 41 42 1.7884 1.7869 1.8175 1.8048 1.3761 1.4691 1.2234 1.2052 1.4776 1.4238 1.0223 1.4109 1.4844 1.478 1.5427 1.5357 1.1373 1.5208 1.1138 1.113 1.109 1.1054 1.5318 1.1213 1.1126 1.5337 1.116 1.1152 1.1046 1.1087 1.1059 1.1123 1.5126 1.1041 1.1068 1.0989 1.0952 1.0956 1.1002 1.0978 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 9 9 12 12 12 13 7 7 7 10 10 15 9 9 9 11 11 22 3 3 3 10 10 25 5 5 7 8 8 8 16 16 27 8 8 8 17 17 29 4 4 6 1 1 1 13 13 31 2 2 2 14 14 33 4 4 4 20 20 35 3 3 3 37 37 38 18 18 18 40 40 41 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 19 18 12 24 24 13 14 14 10 15 21 15 21 21 11 22 23 22 23 23 10 25 26 25 26 26 7 8 8 16 27 28 27 28 28 17 29 30 29 30 30 6 9 9 13 31 32 31 32 32 14 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 103.1591 118.4434 116.6629 113.856 119.4436 117.997 123.7342 118.2317 110.6705 112.6576 108.7123 109.0427 108.7457 106.8737 113.8845 108.3168 107.9211 110.0858 110.7094 105.5509 109.8599 105.8778 110.3631 111.488 112.1916 106.8409 121.2739 120.99 117.6346 110.0822 109.2454 109.7309 109.6981 111.2105 106.8028 109.9325 110.4199 109.9142 111.052 110.205 105.227 122.2084 110.2837 127.5079 107.8764 108.0194 108.1273 112.8293 111.5914 108.239 108.2745 108.2479 107.9284 112.0635 112.5619 107.6074 106.8044 102.751 109.5943 113.5223 113.2156 110.3129 107.6757 111.9788 112.3322 108.1167 108.0194 108.5588 111.833 111.8611 111.2131 106.9403 107.3406 107.3881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 11 18 18 15 15 15 12 12 12 24 24 24 9 9 24 24 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 15 15 15 21 21 21 7 7 10 10 21 21 9 9 9 22 22 22 23 23 23 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 4 35 35 35 36 36 36 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 11 11 11 19 19 19 15 15 18 18 18 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 10 25 26 37 38 39 6 9 20 35 36 10 15 21 10 15 21 5 8 5 8 5 7 5 7 16 27 28 16 27 28 17 29 30 17 29 30 11 22 23 11 22 23 11 22 23 4 6 4 6 4 6 3 25 26 3 25 26 3 25 26 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 40 41 42 40 41 42 40 41 42 80.1796 -159.3124 -44.044 -175.9971 65.2814 -57.1876 -2.9951 177.0161 -113.439 126.8389 9.5577 -142.7426 94.8879 -23.3731 71.8208 -50.5487 -168.8096 23.9142 -159.7142 167.3443 -16.2842 3.7733 -172.6091 -173.9707 9.6469 92.6787 -27.8364 -144.6125 -89.4507 150.0342 33.2581 76.0487 -46.8211 -162.4761 -101.6903 135.4398 19.7848 -63.8331 59.0023 172.8222 60.6239 -176.5407 -62.7209 176.8175 -60.3471 53.4728 1.2452 -178.7428 -122.0356 57.9764 120.5796 -59.4084 -174.291 68.6563 -51.1355 63.8463 -53.2064 -172.9982 -52.4758 -169.5285 70.6797 172.1864 52.9488 -69.1788 -67.5715 173.1909 51.0633 50.3524 -68.8852 168.9872 -169.6173 71.0643 -50.392 -47.1204 -166.4389 72.1049 69.0816 -50.2368 -171.693 -52.5135 67.4171 -172.5084 60.0005 179.9311 -59.9944 -173.2252 -53.2946 66.7799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 252 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 13114 LenP2D= 39567. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.97D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00216 0.00255 0.00285 0.00333 0.00356 0.00374 0.00413 0.00532 0.00594 0.00611 0.00654 0.00765 0.00966 0.01666 0.01901 0.02278 0.03630 0.03924 0.04368 0.04431 0.04601 0.04871 0.05007 0.05055 0.05377 0.05426 0.05442 0.05501 0.05531 0.05560 0.05601 0.05659 0.05797 0.05851 0.05898 0.06146 0.06606 0.08482 0.09010 0.09224 0.09768 0.10296 0.11278 0.11406 0.12194 0.12537 0.12925 0.13529 0.13789 0.14489 0.15611 0.15821 0.15959 0.16003 0.16013 0.16024 0.16055 0.16119 0.16152 0.16508 0.18664 0.18834 0.20057 0.21531 0.21919 0.22261 0.22309 0.22522 0.22819 0.23453 0.23610 0.24458 0.24935 0.25022 0.25182 0.25478 0.25889 0.26249 0.26645 0.27094 0.27950 0.28416 0.29199 0.29332 0.30404 0.30727 0.31320 0.31507 0.31993 0.32157 0.32231 0.32379 0.32455 0.32524 0.32583 0.32757 0.32955 0.33015 0.33097 0.33119 0.33214 0.33271 0.33734 0.33848 0.33915 0.33988 0.34209 0.34220 0.34440 0.35405 0.35802 0.37097 0.41612 0.43614 0.44201 0.50040 0.53901 0.87404 0.99437 RFO step: Lambda=-9.12037499D-09. 1 2 0.00042676 0.00000012 0.00000007 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.57093 3.57639 3.57125 3.56140 2.64471 2.83450 2.40595 2.36071 2.77557 2.62568 1.92776 2.66624 2.79633 2.78316 2.95538 2.89337 2.09331 2.90257 2.08603 2.08869 2.08671 2.08935 2.90551 2.08272 2.08693 2.91487 2.09082 2.08545 2.08011 2.07625 2.07805 2.07848 2.88134 2.08752 2.08690 2.08091 2.08290 2.08013 2.08544 2.08507 2.08841 1.74076 2.04326 2.09267 2.02551 2.15375 2.04572 2.15241 2.08482 1.97730 1.93456 1.89292 1.92342 1.85496 1.87596 1.97565 1.86767 1.87765 1.92380 1.93083 1.88479 1.97868 1.81730 1.87746 1.93515 1.95438 1.89397 2.13043 2.12154 2.03121 1.92711 1.90536 1.90386 1.90568 1.92392 1.89756 1.93290 1.94066 1.90498 1.92157 1.90956 1.85222 2.15469 1.95455 2.17353 1.90419 1.84431 1.85352 1.96804 1.94371 1.94330 1.91100 1.84945 1.84378 1.96065 1.96364 1.92796 1.86660 1.87746 1.88582 1.96762 1.97121 1.89117 1.85373 1.92023 1.93927 1.91047 1.91149 1.92715 1.94460 1.93936 1.91003 1.89148 1.88889 1.88791 1.19584 -2.98250 -0.97476 2.98476 0.91873 -1.22096 0.02011 3.13247 -3.01600 1.14918 -0.88908 -1.40669 2.70378 0.64825 1.89004 -0.28266 -2.33819 0.05692 -3.08588 3.03145 -0.11135 -0.01559 3.12720 -3.13365 0.00914 1.48325 -0.61191 -2.68318 -1.68092 2.50710 0.43583 1.43421 -0.70818 -2.74566 -1.68335 2.45745 0.41996 -1.08197 1.04086 3.06253 1.09677 -3.06359 -1.04192 3.12428 -1.03608 0.98559 0.13796 -3.03324 -2.06505 1.04694 2.20381 -0.96739 3.00745 0.97067 -1.14749 0.91644 -1.12033 3.04469 -1.16690 3.07951 0.96135 3.06607 1.02257 -1.17674 -1.12215 3.11754 0.91823 0.96128 -1.08223 3.00165 -3.04330 1.19008 -0.99872 -0.88987 -2.93967 1.15472 1.13930 -0.91051 -3.09931 -1.02286 1.08832 -3.11110 1.03709 -3.13492 -1.05116 -3.09513 -0.98395 1.09981 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00008 0.00000 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00000 0.00003 0.00000 0.00003 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0.00006 -0.00004 0.00001 -0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00002 0.00000 0.00000 0.00007 0.00008 0.00007 0.00005 0.00002 0.00000 0.00015 0.00014 0.00003 0.00004 0.00004 0.00003 0.00000 0.00003 -0.00048 -0.00051 -0.00048 -0.00022 -0.00030 0.00034 0.00026 -0.00023 -0.00014 0.00011 0.00019 0.00018 0.00018 0.00018 -0.00014 -0.00014 -0.00013 -0.00038 -0.00033 -0.00030 -0.00004 0.00001 0.00004 -0.00024 -0.00021 -0.00023 -0.00020 -0.00016 -0.00019 -0.00022 -0.00019 -0.00021 0.00025 0.00023 0.00018 0.00016 0.00020 0.00018 0.00012 0.00014 0.00015 0.00009 0.00012 0.00013 0.00009 0.00011 0.00012 -0.00006 -0.00008 -0.00006 -0.00005 -0.00007 -0.00005 -0.00008 -0.00009 -0.00007 0.00047 0.00043 0.00046 0.00045 0.00040 0.00044 0.00043 0.00038 0.00042 0.00001 0.00005 0.00005 0.00001 0.00005 0.00005 0.00006 0.00009 0.00010 0.00003 -0.00004 0.00005 0.00009 -0.00002 0.00000 -0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00005 0.00002 0.00003 -0.00003 0.00010 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00013 0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00009 -0.00001 -0.00005 -0.00001 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00002 0.00006 0.00001 -0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00011 -0.00004 0.00003 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00005 0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00017 0.00015 0.00014 0.00012 0.00015 0.00028 0.00030 0.00029 0.00032 0.00027 0.00035 -0.00054 -0.00060 -0.00051 -0.00028 -0.00041 0.00067 0.00054 -0.00027 -0.00014 0.00031 0.00044 0.00030 0.00030 0.00029 -0.00026 -0.00026 -0.00027 -0.00053 -0.00047 -0.00040 0.00006 0.00012 0.00019 -0.00025 -0.00019 -0.00023 -0.00019 -0.00014 -0.00017 -0.00025 -0.00019 -0.00023 0.00019 0.00022 0.00008 0.00010 0.00010 0.00013 0.00028 0.00029 0.00028 0.00021 0.00023 0.00022 0.00025 0.00026 0.00025 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00047 0.00041 0.00046 0.00042 0.00036 0.00041 0.00042 0.00036 0.00041 0.00003 0.00006 0.00006 0.00003 0.00006 0.00006 0.00006 0.00009 0.00009 3.57096 3.57635 3.57130 3.56149 2.64469 2.83449 2.40593 2.36069 2.77552 2.62566 1.92775 2.66629 2.79635 2.78319 2.95535 2.89347 2.09329 2.90257 2.08603 2.08869 2.08671 2.08937 2.90550 2.08272 2.08692 2.91484 2.09082 2.08545 2.08011 2.07625 2.07806 2.07848 2.88134 2.08752 2.08690 2.08091 2.08291 2.08013 2.08546 2.08508 2.08841 1.74074 2.04324 2.09280 2.02555 2.15371 2.04571 2.15244 2.08478 1.97740 1.93455 1.89288 1.92342 1.85497 1.87591 1.97569 1.86770 1.87761 1.92380 1.93081 1.88477 1.97869 1.81727 1.87745 1.93518 1.95441 1.89394 2.13049 2.12156 2.03114 1.92708 1.90539 1.90389 1.90568 1.92392 1.89754 1.93291 1.94064 1.90496 1.92153 1.90968 1.85219 2.15473 1.95457 2.17348 1.90422 1.84432 1.85353 1.96805 1.94370 1.94327 1.91103 1.84948 1.84379 1.96066 1.96358 1.92795 1.86660 1.87746 1.88578 1.96760 1.97124 1.89119 1.85370 1.92025 1.93921 1.91050 1.91151 1.92717 1.94457 1.93939 1.91001 1.89151 1.88888 1.88790 1.19585 -2.98247 -0.97477 2.98494 0.91888 -1.22081 0.02023 3.13261 -3.01572 1.14948 -0.88878 -1.40637 2.70405 0.64861 1.88950 -0.28327 -2.33871 0.05664 -3.08629 3.03211 -0.11081 -0.01586 3.12706 -3.13334 0.00958 1.48355 -0.61161 -2.68289 -1.68118 2.50685 0.43556 1.43368 -0.70865 -2.74606 -1.68329 2.45757 0.42016 -1.08222 1.04067 3.06230 1.09658 -3.06373 -1.04209 3.12403 -1.03627 0.98536 0.13815 -3.03303 -2.06497 1.04704 2.20391 -0.96726 3.00773 0.97096 -1.14721 0.91666 -1.12010 3.04491 -1.16665 3.07977 0.96160 3.06607 1.02254 -1.17673 -1.12213 3.11752 0.91825 0.96126 -1.08226 3.00165 -3.04284 1.19048 -0.99826 -0.88945 -2.93931 1.15513 1.13971 -0.91015 -3.09890 -1.02283 1.08838 -3.11104 1.03712 -3.13486 -1.05110 -3.09508 -0.98387 1.09990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002371 0.000427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.543332e-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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 19 20 20 20 16 17 11 19 15 18 12 15 9 12 24 12 13 14 10 15 21 11 22 23 25 26 16 27 28 17 29 30 31 32 33 34 20 35 36 37 38 39 40 41 42 1.8897 1.8925 1.8898 1.8846 1.3995 1.5 1.2732 1.2492 1.4688 1.3894 1.0201 1.4109 1.4798 1.4728 1.5639 1.5311 1.1077 1.536 1.1039 1.1053 1.1042 1.1056 1.5375 1.1021 1.1044 1.5425 1.1064 1.1036 1.1007 1.0987 1.0997 1.0999 1.5247 1.1047 1.1043 1.1012 1.1022 1.1008 1.1036 1.1034 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 15 9 9 12 12 12 13 7 7 7 10 10 15 9 9 9 11 11 22 3 3 3 10 10 25 5 5 7 8 8 8 16 16 27 8 8 8 17 17 29 4 4 6 1 1 1 13 13 31 2 2 2 14 14 33 4 4 4 20 20 35 3 3 3 37 37 38 18 18 18 40 40 41 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 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 19 18 12 24 24 13 14 14 10 15 21 15 21 21 11 22 23 22 23 23 10 25 26 25 26 26 7 8 8 16 27 28 27 28 28 17 29 30 29 30 30 6 9 9 13 31 32 31 32 32 14 33 34 33 34 34 20 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 99.7383 117.0701 119.9012 116.0534 123.401 117.2112 123.3241 119.4512 113.2911 110.842 108.4564 110.204 106.2816 107.4843 113.1962 107.0098 107.5816 110.2255 110.6284 107.9906 113.3703 104.1234 107.5705 110.876 111.978 108.5162 122.0649 121.5555 116.3796 110.4155 109.169 109.0834 109.1873 110.2327 108.7221 110.7472 111.1919 109.1473 110.0978 109.4098 106.1246 123.4549 111.9877 124.5344 109.1023 105.6713 106.1991 112.7603 111.3661 111.3429 109.4923 105.9658 105.6407 112.3371 112.5084 110.4638 106.9481 107.5703 108.0497 112.7365 112.9422 108.3561 106.2112 110.021 111.1118 109.4619 109.5204 110.4174 111.4172 111.1172 109.4365 108.374 108.2253 108.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 11 11 11 18 18 15 15 15 12 12 12 24 24 24 9 9 24 24 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 15 15 15 21 21 21 7 7 10 10 21 21 9 9 9 22 22 22 23 23 23 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 4 4 4 35 35 35 36 36 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 11 11 11 19 19 19 15 15 18 18 18 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 10 25 26 37 38 39 6 9 20 35 36 10 15 21 10 15 21 5 8 5 8 5 7 5 7 16 27 28 16 27 28 17 29 30 17 29 30 11 22 23 11 22 23 11 22 23 4 6 4 6 4 6 3 25 26 3 25 26 3 25 26 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 40 41 42 40 41 42 40 41 68.5168 -170.8844 -55.8494 171.0142 52.6396 -69.9556 1.1521 179.4771 -172.804 65.8431 -50.9403 -80.5977 154.9153 37.1421 108.2915 -16.1955 -133.9687 3.261 -176.8079 173.6891 -6.3799 -0.8934 179.1752 -179.5451 0.5235 84.984 -35.0596 -153.735 -96.3099 143.6465 24.9712 82.1741 -40.5757 -157.3149 -96.4488 140.8013 24.0621 -61.9923 59.6368 175.47 62.8401 -175.5308 -59.6976 179.0081 -59.3628 56.4703 7.9045 -173.792 -118.3185 59.985 126.269 -55.4275 172.314 55.6153 -65.7464 52.5084 -64.1903 174.448 -66.8584 176.4429 55.0812 175.6731 58.589 -67.4221 -64.2942 178.6217 52.6105 55.077 -62.0071 171.9818 -174.3685 68.1864 -57.2226 -50.9855 -168.4306 66.1604 65.2768 -52.1682 -177.5773 -58.6053 62.3563 -178.2531 59.4208 -179.6175 -60.227 -177.338 -56.3763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.1109999999998 AuxInfo=1/0/N:20,19,18,10,16,17,13,14,11,9,15,12,1,2,7,8,6,5,4,3/E:(5,6)(7,8)(13,14)/CRV:11.3,12.3,17.1,18.1/rA:42ClClSOO1O1NNCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s3s10;s5s7s8;s8;s8;s4s6s9;s1s13;s2s14;s4;s3;s18;s9;s10;s10;s7;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.204308 0.000000 10.550558 7.389823 0.000000 7.827569 4.203999 5.346126 0.000000 4.828838 5.899903 6.655867 3.895771 0.000000 9.238810 6.412357 4.855681 2.261453 4.610160 0.000000 6.175498 4.520331 4.747570 2.583167 2.309183 3.665849 0.000000 4.031499 4.024505 7.043413 3.916332 2.294481 5.565206 2.425105 0.000000 7.320257 5.574801 4.164564 2.391101 2.778762 2.462697 1.477589 3.730482 0.000000 8.366926 6.347786 2.737521 3.481430 4.032228 3.041523 2.484434 4.886523 1.542686 0.000000 9.079922 5.833721 1.817477 3.605010 5.108340 3.549264 3.054815 5.373257 2.567595 1.520795 0.000000 4.897952 4.753138 6.117637 3.261704 1.223390 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8.618359 5.229241 4.351300 6.092276 4.856240 5.053372 6.632529 2.475304 3.098644 4.326026 3.977669 1.816341 0.000000 5.761617 2.436364 8.649761 5.177904 4.738913 7.006466 4.148182 2.837497 5.438850 6.676282 7.045311 3.798441 3.321387 2.208575 5.869914 4.667379 1.099658 6.069962 9.859993 5.774044 5.611106 6.700389 7.559703 3.796061 6.353572 7.375102 3.769241 2.835614 3.108597 2.496983 4.774557 5.379640 0.000000 6.624311 2.431845 7.470035 3.401681 4.154961 5.263610 2.863686 2.755111 3.975576 5.337488 5.711601 3.081826 3.868150 2.210869 4.150440 5.156243 1.099883 4.306123 8.487681 4.206966 4.258433 5.595884 6.136562 2.355897 5.168029 5.883119 4.203604 3.885640 2.598402 3.107954 5.292372 5.560480 1.806850 0.000000 10.506102 5.587825 7.257683 2.114361 6.495188 2.833428 4.525979 6.391113 4.168103 5.285107 5.478256 5.743528 7.759603 6.072649 2.773156 8.794653 5.437522 1.104666 7.379457 2.201610 4.570603 6.221796 5.415392 4.044575 5.620514 4.858210 7.880178 8.132406 5.668550 7.088664 8.923587 8.760347 6.228783 4.472973 0.000000 10.768522 6.143530 6.102468 2.120352 6.755655 2.627377 4.613122 6.711975 4.108249 4.748625 4.511340 5.985629 8.164582 6.361667 2.674316 8.940487 6.108112 1.104339 6.157610 2.203888 4.811810 5.802320 4.842480 4.114973 4.744762 3.645705 8.412190 8.655210 5.679225 7.332011 8.934026 8.791966 7.069202 5.300685 1.791149 0.000000 10.722576 10.722632 2.433739 7.047274 7.368596 6.060122 6.787237 8.532711 5.901067 4.420340 3.845329 7.458624 9.460318 9.015542 6.200324 9.152379 9.934126 7.762640 1.101168 8.699411 6.413483 4.643729 4.036963 7.184873 4.681652 3.945803 9.606917 10.454471 8.271534 9.704861 9.160773 8.314428 10.841719 9.517477 8.425241 7.128997 0.000000 10.701206 9.599554 2.487775 5.573644 6.875827 4.510242 5.845285 7.891883 4.838167 3.603734 2.977507 6.778755 9.013870 8.226608 4.773369 8.983079 8.929402 6.114783 1.102223 7.113709 5.446492 4.233856 3.143367 6.108780 3.954190 2.644105 9.171412 9.944424 7.441808 9.033498 9.001829 8.270061 9.886144 8.393588 6.754939 5.405059 1.798959 0.000000 9.882732 9.947843 2.501572 6.028240 6.057167 4.744025 5.649131 7.517109 4.559094 3.125934 3.158567 6.287784 8.430904 8.164260 4.951294 8.317111 8.953772 6.865983 1.100758 7.992249 4.874229 3.371965 2.474763 6.196142 4.176454 3.382071 8.421797 9.454957 7.561437 8.966890 8.510290 7.462626 9.791088 8.424418 7.369179 6.355300 1.798410 1.809167 0.000000 9.715250 3.417414 7.703955 2.677947 6.671189 4.742098 4.514149 5.652736 4.944499 6.089124 5.921898 5.569497 7.018133 4.782462 4.040261 8.038079 4.003636 2.184391 8.384230 1.103569 5.594696 6.856802 6.634954 3.611008 5.574988 5.457436 7.443593 7.120939 4.332868 5.573754 7.920434 8.280926 4.860352 3.406879 2.563774 3.120603 9.385392 7.870129 8.580864 0.000000 10.044639 4.302923 6.656038 2.704614 6.962342 4.627249 4.639982 6.057639 4.922496 5.658351 5.071707 5.859265 7.507592 5.191612 3.990305 8.244131 4.915613 2.180480 7.350177 1.103372 5.818243 6.511056 6.197547 3.731821 4.729593 4.436803 8.045579 7.756490 4.397322 5.928140 7.980979 8.359930 5.936066 4.473111 3.116639 2.543574 8.259421 6.759912 7.745661 1.789677 0.000000 11.329965 5.076961 8.046903 3.400236 8.000695 4.912600 5.749237 7.234853 5.828667 6.751472 6.401608 6.972659 8.654443 6.419163 4.597646 9.583299 5.772745 2.160464 8.448721 1.105138 6.528861 7.681682 7.098539 4.912194 6.245538 5.660491 9.061524 8.837146 5.813897 7.207709 9.430172 9.722022 6.649186 5.146769 2.539565 2.560204 9.388178 7.734579 8.741698 1.789431 1.788639 0.000000 0.2176918 0.1466421 0.0999774 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= 248 248 248 248 248 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 75174 LenC2= 12938 LenP2D= 38764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.54D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2122.12893155427 -2122.01646339455 0.112468159718 -2122.37930642370 -0.362843029146 -2122.25382210630 0.125484317400 -2122.52123836739 -0.267416261097 -2122.55593033398 -0.034691966586 -2122.55716454660 -0.001234212617 -2122.55770698795 -0.000542441349 -2122.55774522010 -0.000038232150 -2122.55775209880 -0.000006878700 -2122.55790673593 -0.000154637130 -2122.55790785260 -0.000001116676 -2122.55790743096 0.000000421644 -2122.55790804594 -0.000000614977 -2122.55790809851 -0.000000052571 -2122.55790809980 -0.000000001298 -2122.55790809998 -0.000000000174 -2122.55790809996 0.000000000020 -2122.55790810002 -0.000000000063 -2122.55790810 19 2.115943819493e+03 -9.166410071726e+03 2.849710974997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 6.22376340e-01 -1.25730281e+00 -6.24615370e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035873755 -0.000669617 0.013224695 0.009758394 -0.021545773 -0.033197845 -0.004715242 0.020813084 -0.035312296 -0.013664736 -0.003849507 -0.008222728 -0.005777720 0.029051851 0.057378595 0.059786960 0.008764601 0.036100005 -0.005613533 -0.005357099 0.010574805 -0.003164828 -0.003722931 -0.004204937 -0.006098411 0.011070235 0.008464229 -0.002663189 0.012592839 0.014175769 -0.011141888 -0.013065312 0.002870098 0.006862831 -0.021804036 -0.054062978 0.011024282 -0.002705266 0.008753482 -0.001839982 0.010930162 0.001733477 -0.049595610 0.006557530 -0.023594783 0.025868885 0.009224536 -0.011764405 -0.002015854 0.008193482 0.031692886 -0.001260549 -0.006395766 0.006524962 0.019063997 -0.004661168 0.014345846 0.002874361 -0.007024280 -0.008075532 0.001201000 -0.008893309 -0.016875349 0.002042055 -0.005739270 -0.000052357 -0.001288002 -0.003454026 -0.003123227 -0.002530714 0.000573922 0.000116065 0.002153139 0.001594971 0.001344113 0.002168999 0.000056894 0.000453536 -0.000512845 -0.000025663 -0.011466621 0.001439778 0.004502583 -0.002611112 -0.000724432 -0.004214539 0.003217835 0.005689989 0.001213036 0.004149833 0.000670476 -0.002506142 0.001553763 -0.000080916 -0.005652602 -0.000053646 -0.000760991 0.002873942 -0.002230452 -0.007235750 0.003091880 -0.005152606 0.004181291 -0.005218682 -0.000028388 -0.002002594 -0.000665703 -0.001251791 -0.000012266 0.001816848 -0.001524113 0.001741529 -0.005124007 -0.001043488 -0.000419545 0.001222009 0.005127612 -0.003280176 -0.000688124 -0.000064236 0.003953569 0.003419225 0.000587525 0.001791996 -0.004580810 0.001523759 0.059786960 0.014350502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2122.58695568889 -2122.58696493273 -0.000009243847 -2122.58696484397 0.000000088760 -2122.58696499564 -0.000000151668 -2122.58696500052 -0.000000004875 -2122.58696500495 -0.000000004431 -2122.58696500522 -0.000000000270 -2122.58696500522 0.000000000000 -2122.58696501 8 2.115058786124e+03 -9.059129991429e+03 2.796693724473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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 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 -100.707030 -100.687878 -88.074238 -18.830292 -18.780788 -18.737411 -14.050526 -14.035642 -10.049512 -10.035328 -9.977632 -9.976439 -9.973584 -9.972752 -9.958038 -9.954068 -9.929057 -9.916221 -9.911781 -9.910410 -9.185551 -9.166510 -7.674844 -7.011216 -6.997743 -6.997594 -6.992225 -6.978737 -6.978426 -5.698464 -5.693661 -5.683342 -1.028663 -0.970283 -0.952207 -0.878793 -0.859683 -0.790107 -0.771540 -0.746042 -0.726102 -0.705603 -0.701902 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22404 0.97395 1.01234 1.08160 0.92868 1.78483 1.80038 1.80222 0.22911 0.22799 0.22779 0.69102 0.88767 0.91175 0.62478 0.94206 0.96832 0.74383 1.22404 0.97401 1.01232 1.08235 0.92857 1.80234 1.79056 1.79439 0.22781 0.22869 0.22836 0.91295 0.76332 0.81271 0.97022 0.75086 0.80996 0.74105 1.22735 0.97768 1.00880 1.07400 0.85782 1.79612 1.79623 1.80257 0.21156 0.21182 0.21093 0.66669 0.66464 0.74435 0.53566 0.53971 0.75838 1.13239 0.85931 0.94800 0.89442 1.18690 1.02405 1.20660 0.41688 0.21688 0.42449 1.13250 0.85922 0.96813 0.86528 1.28993 1.03957 1.05715 0.44537 0.30147 0.34724 1.13254 0.85913 0.97775 0.85541 1.06507 1.25861 1.05119 0.24758 0.43403 0.34207 1.15908 0.83120 0.81347 0.73570 0.94377 1.07010 1.11987 0.12561 0.28933 0.37647 1.15916 0.83115 0.81194 0.70719 0.94498 1.03259 1.10622 0.08008 0.22694 0.27311 1.17433 0.81403 0.72999 0.63714 0.79654 0.87841 0.93094 0.00202 0.04286 0.15337 1.17431 0.81416 0.72692 0.62102 0.93087 0.86411 0.86188 0.17316 0.14688 0.02670 1.17434 0.81422 0.71310 0.80194 0.93273 0.82907 0.87551 0.27380 0.17311 0.13391 1.17446 0.81444 0.78965 0.13209 0.85214 0.83739 0.81425 0.09025 0.08025 0.11513 1.17433 0.81424 0.73683 0.61628 0.79200 0.88963 0.95242 0.09670 0.08580 0.16986 1.17432 0.81427 0.73389 0.63276 0.97721 0.79441 0.86748 0.24628 0.03142 0.13294 1.17465 0.81385 0.80309 0.28083 0.86851 0.81700 0.74574 0.08189 0.06418 0.14735 1.17449 0.81408 0.73779 0.76308 0.73016 0.90858 0.93991 0.12293 0.17317 0.20847 1.17450 0.81408 0.73774 0.76181 0.97624 0.75547 0.84467 0.28688 0.07491 0.14122 1.17445 0.81421 0.75197 0.60161 0.84313 0.76561 0.96091 0.11148 0.05349 0.14252 1.17428 0.81441 0.72208 0.81386 0.83460 0.94125 0.91574 0.17520 0.23189 0.21470 1.17421 0.81437 0.72544 0.68762 0.92700 0.89705 0.89966 0.20708 0.16616 0.17407 0.50346 0.19794 0.50761 0.22149 0.51179 0.24416 0.48746 0.14730 0.50956 0.22608 0.51077 0.23326 0.50670 0.21453 0.51347 0.25835 0.51232 0.24706 0.51207 0.23095 0.51127 0.23348 0.50789 0.18735 0.51015 0.21378 0.51026 0.21007 0.51314 0.25357 0.51218 0.25250 0.50626 0.24054 0.50717 0.23769 0.50895 0.22995 0.50717 0.25520 0.50848 0.26208 0.50636 0.27432 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 Cl Cl S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062331 -0.057290 0.174632 -0.309940 -0.305848 -0.223396 -0.464584 -0.173349 -0.159632 -0.339995 -0.721716 0.299955 -0.328092 -0.404978 0.202917 -0.572652 -0.567525 -0.219391 -0.837996 -0.672649 0.298607 0.270902 0.244048 0.365246 0.264360 0.255976 0.278767 0.228179 0.240618 0.256980 0.255250 0.304757 0.276067 0.279664 0.233292 0.235318 0.253201 0.255139 0.261107 0.237623 0.229445 0.219316 0.00000 9.00152096e-01 -1.75421594e+00 -4.26923851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2880 -4.4588 -1.0851 5.1277 -149.9705 -149.3049 -151.4616 6.5072 -1.4014 -2.1253 0.2752 0.9408 -1.2159 6.5072 -1.4014 -2.1253 192.6497 -39.9120 99.6164 120.3170 -61.4741 10.5026 5.7305 -24.9324 57.7791 24.4066 -8306.2046 -5088.6436 -1118.4501 386.0889 -181.9807 -113.2992 60.2874 32.0502 126.5931 -2081.2482 -1562.2502 -1068.9268 30.7930 -21.1865 -45.1459 0 -2122.586965 8.263E-9 7.933E-6 0.2045897,0.6994307,-0.9040204,4.8379095,-1.0419307,-1.5801374 C01 [X(C12H22Cl2N2O3S1)] 0.9001521 -1.7542159 -0.4269239 @ -0.000003260 0.000004720 0.000007914 -0.000002436 0.000004908 0.000013077 -0.000008267 0.000002866 -0.000013632 0.000005217 0.000001602 0.000000567 0.000003552 -0.000005585 -0.000013649 0.000005063 0.000006054 -0.000000489 0.000012302 -0.000006875 0.000029232 0.000002826 0.000003587 -0.000016892 -0.000022040 0.000021407 -0.000016008 0.000002559 -0.000004632 -0.000000692 -0.000003924 0.000001147 -0.000003294 0.000004748 0.000013183 0.000033204 0.000002211 -0.000000156 0.000007982 -0.000011025 -0.000009417 0.000012593 0.000015755 -0.000020142 -0.000011426 -0.000002157 -0.000001472 0.000007994 0.000003999 -0.000007872 -0.000007118 -0.000006288 -0.000008283 0.000005747 0.000008985 -0.000004896 -0.000006339 -0.000002566 0.000002330 -0.000006580 0.000006515 -0.000001006 -0.000008446 0.000001973 0.000000235 -0.000002748 0.000001620 -0.000000433 -0.000005746 -0.000004295 0.000005890 -0.000004771 0.000000983 -0.000000662 -0.000003716 0.000001274 -0.000007819 -0.000006165 0.000000918 0.000002320 0.000004855 0.000000460 0.000005618 0.000009315 -0.000004678 -0.000002365 0.000002871 -0.000001039 0.000005252 0.000004331 0.000000506 0.000000247 0.000004817 0.000001801 0.000000248 0.000002622 -0.000000369 0.000002648 0.000009643 -0.000001080 0.000006213 0.000007172 -0.000001498 -0.000001744 -0.000003404 -0.000001143 0.000005718 -0.000005040 -0.000001234 -0.000001156 -0.000013102 0.000002368 -0.000002994 -0.000008945 -0.000000814 -0.000001594 -0.000010015 -0.000003997 -0.000000448 0.000006756 -0.000003027 -0.000003968 -0.000003967 -0.000000500 -0.000002670 0.000001495 323.1109999999998 AuxInfo=1/0/N:20,19,18,10,16,17,13,14,11,9,15,12,1,2,7,8,6,5,4,3/E:(5,6)(7,8)(13,14)/CRV:11.3,12.3,17.1,18.1/rA:42ClClSOO1O1NNCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s3s10;s5s7s8;s8;s8;s4s6s9;s1s13;s2s14;s4;s3;s18;s9;s10;s10;s7;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000250814 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H22Cl2N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.1109999999998 0 1 AuxInfo=1/0/N:20,19,18,10,16,17,13,14,11,9,15,12,1,2,7,8,6,5,4,3/E:(5,6)(7,8)(13,14)/CRV:11.3,12.3,17.1,18.1/rA:42ClClSOO1O1NNCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s3s10;s5s7s8;s8;s8;s4s6s9;s1s13;s2s14;s4;s3;s18;s9;s10;s10;s7;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31452.inp" -scrdir="/scratch/" chk=000250814-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250814 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 35 35 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 0 0 2 2 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 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 (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| 0.000065 0.000020 0.069447 0.018218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.957833e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2024.7904534428 268 604 268 91 91 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 42 42 42 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 0 323.1109999999998 AuxInfo=1/0/N:20,19,18,10,16,17,13,14,11,9,15,12,1,2,7,8,6,5,4,3/E:(5,6)(7,8)(13,14)/CRV:11.3,12.3,17.1,18.1/rA:42ClClSOO1O1NNCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s3s10;s5s7s8;s8;s8;s4s6s9;s1s13;s2s14;s4;s3;s18;s9;s10;s10;s7;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.459737 0.000000 8.606490 8.532260 0.000000 8.707022 4.721224 5.486478 0.000000 4.751193 6.153005 5.519944 4.773472 0.000000 9.730806 6.976295 5.223413 2.333853 5.157286 0.000000 6.229211 4.666540 4.789179 2.585314 2.330195 3.657842 0.000000 4.146106 4.151785 6.304940 4.627010 2.343457 5.987428 2.379774 0.000000 7.294358 5.887358 4.293937 2.430535 2.805074 2.464444 1.468768 3.739930 0.000000 7.543925 7.015963 2.869410 3.518576 3.314049 3.070379 2.533698 4.529902 1.563918 0.000000 8.009790 6.910850 1.889824 3.620478 4.365287 3.651142 3.095977 4.972736 2.587929 1.535976 0.000000 4.923774 4.941583 5.397777 3.920244 1.273173 4.840599 1.389450 1.410916 2.474374 3.267444 3.996246 0.000000 2.799358 5.095236 7.262773 6.063577 2.763587 7.263372 3.724740 1.479752 4.941258 5.598470 6.149991 2.467740 0.000000 5.005929 2.812320 6.703471 4.407203 3.700326 6.238978 2.837438 1.472786 4.303307 5.175481 5.274576 2.538298 2.549875 0.000000 8.647294 5.863481 4.876993 1.399519 4.245495 1.249233 2.470181 4.799286 1.531103 2.538520 3.079515 3.734118 6.128486 4.995105 0.000000 1.889653 6.102955 6.939288 6.913375 3.306612 8.004864 4.443813 2.478091 5.566280 5.822770 6.198742 3.227520 1.537531 3.411172 6.887175 0.000000 6.024119 1.892544 7.742316 4.229024 4.409833 6.189004 3.349489 2.481503 4.667027 5.869237 6.103918 3.288721 3.421000 1.542483 5.014236 4.637690 0.000000 10.119426 5.194604 6.468622 1.499950 6.246397 2.786385 4.077246 5.995074 3.826606 4.783642 4.711913 5.390239 7.433156 5.575775 2.473687 8.335606 5.148979 0.000000 10.084106 9.773128 1.884614 5.984658 6.466306 4.987723 5.771084 7.630215 4.828907 3.385314 2.885842 6.511458 8.622783 8.110057 5.103451 8.448268 8.953005 6.741237 0.000000 10.255148 4.341725 7.192196 2.430648 6.934533 4.264755 4.666950 6.156408 4.840693 5.797202 5.481559 5.886113 7.590372 5.382232 3.734979 8.494105 4.837344 1.524740 7.728273 0.000000 7.250005 6.434780 5.021232 3.181940 2.524252 2.749021 2.101077 3.969021 1.107734 2.155064 3.503362 2.616832 4.955284 4.778168 2.142544 5.679569 5.014193 4.476774 5.359812 5.585533 0.000000 6.739513 7.321241 3.001534 4.386374 2.732331 4.061289 2.753840 4.244504 2.162046 1.103879 2.179476 2.995622 5.080140 5.129938 3.469656 5.118237 5.999637 5.748154 3.740022 6.679562 2.435059 0.000000 8.442800 7.914097 3.134439 3.969875 4.049206 2.800395 3.450709 5.518287 2.170662 1.105286 2.185656 4.186681 6.539299 6.201799 2.745050 6.791400 6.775781 5.039036 2.986353 6.240587 2.424851 1.787146 0.000000 6.672678 3.839427 5.132736 2.083871 3.258340 3.784346 1.020126 2.613241 2.124641 3.186993 3.360399 2.128801 4.081791 2.495534 2.535365 4.862682 2.831311 3.477863 6.172447 3.811838 2.902193 3.587933 4.087766 0.000000 7.336780 6.123195 2.410226 3.598553 4.167945 4.266268 2.757419 4.290042 2.816931 2.188002 1.104240 3.568983 5.488993 4.430226 3.423483 5.486932 5.394465 4.768558 3.829562 5.260691 3.816184 2.558904 3.105171 2.854649 0.000000 8.958485 6.957096 2.460772 3.236896 5.176634 3.189166 3.556961 5.636391 2.913739 2.202903 1.105638 4.690075 6.928150 5.740195 2.816407 7.112244 6.371927 4.038753 2.970971 4.846229 3.879928 3.110233 2.525613 3.591227 1.793662 0.000000 3.000096 5.794258 7.561455 6.297790 2.436984 7.213323 3.937793 2.115508 4.935151 5.639501 6.441670 2.589200 1.102130 3.385581 6.176159 2.166229 3.981885 7.681772 8.751089 8.009194 4.702779 5.059720 6.459646 4.474022 5.942922 7.234724 0.000000 2.929906 4.744382 8.204659 6.569721 3.783754 7.980200 4.463789 2.116087 5.770854 6.553645 7.028374 3.345519 1.104355 2.624167 6.815994 2.181292 3.220386 7.836739 9.605759 7.817086 5.808480 6.114927 7.508916 4.627228 6.295393 7.734064 1.793221 0.000000 5.708883 2.907309 5.943311 3.870190 3.994780 5.791952 2.601917 2.138073 3.989646 4.700992 4.522574 2.760031 3.397989 1.106414 4.549205 3.969442 2.185470 5.004499 7.387000 4.761521 4.694036 4.793861 5.748827 2.039516 3.601858 4.905851 4.228752 3.637953 0.000000 4.593640 3.027924 7.324681 5.446638 4.433758 7.316888 3.867238 2.110256 5.334484 6.075643 6.065311 3.399432 2.619059 1.103575 6.069438 3.213404 2.174517 6.556909 8.862067 6.211391 5.805019 5.928659 7.136038 3.546752 5.129156 6.580503 3.631334 2.380401 1.766422 0.000000 2.430254 5.822968 6.846785 6.988582 4.027480 8.281808 4.675113 2.763054 5.891914 6.074285 6.178254 3.674226 2.210240 3.253118 7.116797 1.100744 4.634093 8.354749 8.499426 8.355267 6.194611 5.456005 7.111226 4.912124 5.327948 7.052445 3.103982 2.572381 3.643347 2.811103 0.000000 2.436460 6.749426 6.210181 6.817471 2.840236 7.624466 4.261462 2.811162 5.160296 5.185267 5.638798 3.067484 2.191358 3.952186 6.588834 1.098702 5.220618 8.291322 7.651374 8.618359 5.229241 4.351300 6.092276 4.856240 5.053372 6.632529 2.475304 3.098644 4.326025 3.977669 1.816341 0.000000 5.761617 2.436364 8.649762 5.177905 4.738913 7.006466 4.148182 2.837497 5.438850 6.676283 7.045312 3.798442 3.321387 2.208575 5.869914 4.667379 1.099658 6.069962 9.859994 5.774045 5.611106 6.700390 7.559703 3.796062 6.353572 7.375102 3.769241 2.835614 3.108597 2.496983 4.774557 5.379640 0.000000 6.624310 2.431845 7.470036 3.401682 4.154961 5.263611 2.863686 2.755111 3.975576 5.337489 5.711602 3.081826 3.868149 2.210868 4.150441 5.156242 1.099882 4.306124 8.487682 4.206967 4.258434 5.595884 6.136562 2.355897 5.168029 5.883120 4.203604 3.885639 2.598401 3.107953 5.292372 5.560480 1.806850 0.000000 10.506102 5.587825 7.257683 2.114361 6.495188 2.833428 4.525979 6.391113 4.168103 5.285108 5.478257 5.743528 7.759603 6.072649 2.773156 8.794654 5.437522 1.104666 7.379458 2.201610 4.570604 6.221797 5.415392 4.044575 5.620514 4.858211 7.880179 8.132406 5.668550 7.088664 8.923588 8.760348 6.228783 4.472974 0.000000 10.768521 6.143531 6.102468 2.120351 6.755655 2.627376 4.613121 6.711975 4.108249 4.748625 4.511340 5.985629 8.164582 6.361667 2.674315 8.940487 6.108111 1.104339 6.157610 2.203887 4.811810 5.802320 4.842479 4.114972 4.744761 3.645705 8.412190 8.655209 5.679225 7.332011 8.934025 8.791966 7.069202 5.300685 1.791149 0.000000 10.722576 10.722632 2.433739 7.047274 7.368596 6.060122 6.787237 8.532711 5.901068 4.420340 3.845328 7.458623 9.460318 9.015542 6.200324 9.152379 9.934126 7.762641 1.101168 8.699411 6.413483 4.643729 4.036964 7.184873 4.681652 3.945803 9.606916 10.454471 8.271533 9.704861 9.160772 8.314428 10.841719 9.517477 8.425241 7.128997 0.000000 10.701206 9.599554 2.487776 5.573644 6.875827 4.510242 5.845286 7.891883 4.838168 3.603734 2.977507 6.778755 9.013870 8.226608 4.773369 8.983080 8.929402 6.114783 1.102223 7.113709 5.446492 4.233857 3.143368 6.108780 3.954190 2.644105 9.171412 9.944424 7.441808 9.033499 9.001829 8.270062 9.886144 8.393588 6.754940 5.405059 1.798959 0.000000 9.882733 9.947844 2.501573 6.028241 6.057167 4.744026 5.649131 7.517109 4.559094 3.125934 3.158566 6.287784 8.430904 8.164261 4.951295 8.317111 8.953772 6.865983 1.100758 7.992249 4.874229 3.371965 2.474764 6.196142 4.176454 3.382071 8.421797 9.454957 7.561437 8.966891 8.510290 7.462626 9.791089 8.424419 7.369180 6.355300 1.798410 1.809168 0.000000 9.715251 3.417414 7.703955 2.677947 6.671189 4.742099 4.514149 5.652737 4.944499 6.089124 5.921898 5.569497 7.018133 4.782462 4.040261 8.038079 4.003636 2.184391 8.384231 1.103569 5.594697 6.856802 6.634954 3.611008 5.574988 5.457437 7.443594 7.120939 4.332868 5.573754 7.920434 8.280926 4.860352 3.406880 2.563774 3.120603 9.385393 7.870129 8.580865 0.000000 10.044639 4.302924 6.656038 2.704613 6.962342 4.627249 4.639982 6.057639 4.922496 5.658351 5.071708 5.859266 7.507592 5.191611 3.990304 8.244131 4.915613 2.180479 7.350177 1.103371 5.818244 6.511056 6.197547 3.731820 4.729593 4.436803 8.045579 7.756490 4.397322 5.928141 7.980979 8.359930 5.936066 4.473111 3.116639 2.543574 8.259421 6.759912 7.745661 1.789677 0.000000 11.329965 5.076960 8.046903 3.400236 8.000694 4.912600 5.749236 7.234852 5.828667 6.751472 6.401608 6.972659 8.654443 6.419163 4.597645 9.583298 5.772744 2.160464 8.448721 1.105137 6.528861 7.681682 7.098539 4.912193 6.245537 5.660491 9.061523 8.837145 5.813897 7.207708 9.430171 9.722021 6.649185 5.146769 2.539565 2.560204 9.388178 7.734579 8.741699 1.789430 1.788639 0.000000 C12H22Cl2N2O3S 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 0 323.1109999999998 AuxInfo=1/0/N:20,19,18,10,16,17,13,14,11,9,15,12,1,2,7,8,6,5,4,3/E:(5,6)(7,8)(13,14)/CRV:11.3,12.3,17.1,18.1/rA:42ClClSOO1O1NNCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s3s10;s5s7s8;s8;s8;s4s6s9;s1s13;s2s14;s4;s3;s18;s9;s10;s10;s7;s11;s11;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176917 0.1466421 0.0999774 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= 15576 NPrTT= 75174 LenC2= 12938 LenP2D= 38764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.54D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2122.14816053288 -2121.84389424879 0.304266284094 -2122.36117221805 -0.517277969264 -2122.36183647528 -0.000664257233 -2122.52461819679 -0.162781721509 -2122.58112638638 -0.056508189589 -2122.58558618085 -0.004459794467 -2122.58676666459 -0.001180483744 -2122.58687138390 -0.000104719306 -2122.58687523959 -0.000003855692 -2122.58694586295 -0.000070623357 -2122.58694606404 -0.000000201087 -2122.58694567927 0.000000384767 -2122.58694700159 -0.000001322316 -2122.58694712168 -0.000000120097 -2122.58694712503 -0.000000003352 -2122.58694712538 -0.000000000347 -2122.58694712544 -0.000000000054 -2122.58694712546 -0.000000000024 -2122.58694713 19 2.115058787056e+03 -9.059129858013e+03 2.796693670389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 730000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.35D+02 4.36D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 7.81D+01 3.54D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.81D-01 3.37D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.30D-04 9.65D-04. 81 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.54D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 9.32D-13 1.17D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.94D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.302 -4.104 212.918 -4.793 -13.768 148.437 332.002 -6.707 327.869 -19.575 -45.757 265.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5105.900S 2018-02-10T04:39:58.000+01:00 -100.70703 -100.68787 -88.07424 -18.83030 -18.78079 -18.73741 -14.05052 -14.03565 -10.04952 -10.03533 -9.97763 -9.97644 -9.97358 -9.97275 -9.95804 -9.95407 -9.92905 -9.91622 -9.91178 -9.91041 -9.18555 -9.16651 -7.67484 -7.01122 -6.99774 -6.99759 -6.99222 -6.97873 -6.97842 -5.69846 -5.69366 -5.68334 -1.02867 -0.97028 -0.95221 -0.87879 -0.85968 -0.79011 -0.77154 -0.74604 -0.72610 -0.70560 -0.70190 -0.66919 -0.64810 -0.60874 -0.60132 -0.58830 -0.57168 -0.54972 -0.53133 -0.52220 -0.51087 -0.48670 -0.46440 -0.45779 -0.43957 -0.43446 -0.42846 -0.42383 -0.41972 -0.41277 -0.40763 -0.38659 -0.38347 -0.37898 -0.37818 -0.37478 -0.37058 -0.36759 -0.36538 -0.35778 -0.35119 -0.34864 -0.34297 -0.33594 -0.33210 -0.32642 -0.31830 -0.31069 -0.28033 -0.27595 -0.27209 -0.27124 -0.25818 -0.25271 -0.25066 -0.22687 -0.22479 -0.21871 -0.18635 -0.06674 -0.05045 -0.02984 -0.00390 0.00567 0.01462 0.02808 0.04727 0.05946 0.07195 0.08136 0.08405 0.08666 0.08901 0.09681 0.10098 0.10313 0.11574 0.11922 0.12817 0.12934 0.13468 0.13991 0.14528 0.14826 0.15557 0.15713 0.16140 0.16678 0.17007 0.17311 0.17726 0.18237 0.18722 0.18862 0.19550 0.20106 0.20577 0.21084 0.21862 0.22721 0.23622 0.24319 0.24952 0.25351 0.25664 0.25764 0.26134 0.26565 0.27353 0.28111 0.28779 0.29314 0.30494 0.30616 0.31753 0.32312 0.33076 0.34505 0.34986 0.35582 0.36358 0.37359 0.38669 0.38751 0.40036 0.41130 0.42154 0.42378 0.43823 0.44285 0.45337 0.46091 0.46654 0.48089 0.48700 0.50575 0.51024 0.52912 0.53939 0.58744 0.59558 0.60305 0.62633 0.63124 0.63828 0.64841 0.66818 0.67883 0.69007 0.71044 0.71581 0.71922 0.74172 0.74730 0.76485 0.77033 0.77940 0.78907 0.81318 0.81996 0.83735 0.85347 0.85557 0.86791 0.87003 0.87854 0.88773 0.91529 0.92556 0.92857 0.94825 0.96281 0.96841 0.98723 0.98877 1.01457 1.02610 1.03509 1.04105 1.05628 1.06851 1.07008 1.07705 1.08002 1.08709 1.09534 1.11880 1.13162 1.13599 1.15167 1.15931 1.17517 1.23366 1.24951 1.26269 1.32099 1.33267 1.36396 1.42643 1.47052 1.52012 1.67047 1.72399 1.73206 5.14637 5.15694 5.20543 5.88834 5.89703 5.90512 5.90725 5.90760 5.92299 7.39040 8.64039 8.67157 22.36471 22.40389 22.45610 22.47167 22.48411 22.52636 22.56258 22.57056 22.59970 22.60684 22.61351 22.65084 31.48653 31.52040 41.49078 41.52895 41.56874 191.62644 217.51282 217.54742 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 Cl Cl S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062332 -0.057292 0.174673 -0.309971 -0.305820 -0.223398 -0.464575 -0.173397 -0.159627 -0.339906 -0.721716 0.299893 -0.328104 -0.405046 0.202936 -0.572590 -0.567446 -0.219359 -0.838049 -0.672666 0.298600 0.270887 0.244027 0.365267 0.264358 0.255957 0.278778 0.228177 0.240641 0.256991 0.255242 0.304739 0.276044 0.279652 0.233282 0.235306 0.253205 0.255141 0.261109 0.237629 0.229443 0.219319 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 Cl Cl S O O O N N C C C C C C C C C C C C -0.062332 -0.057292 0.174673 -0.309971 -0.305820 -0.223398 -0.099308 -0.173397 0.138973 0.175008 -0.201401 0.299893 0.178850 0.092586 0.202936 -0.012610 -0.011750 0.249229 -0.068594 0.013725 0.00000 -8.88903222e-01 1.74310070e+00 -4.91126822e-01 2.19302475e+02 -4.10396370e+00 2.12917983e+02 -4.79292260e+00 -1.37680148e+01 1.48436592e+02 -7.1601 -6.1653 -0.0027 -0.0024 -0.0023 4.3952 13.1096 13.8663 27.5425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2725 13.1142 27.4511 28.1485 32.9693 42.5295 49.9886 53.4736 68.4514 74.3782 84.4378 91.6825 98.5002 114.1477 133.1298 144.3580 163.2190 176.6151 196.5454 205.9446 214.0028 230.4431 246.5409 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