Gaussian 09 GINC-KIMIK2033 CBGUSER 000229642 EM64L-G09RevD.01 5-Jan-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 282.1415999999998 0 1 AuxInfo=1/0/N:15,20,21,19,9,10,13,14,12,17,18,16,11,8,6,7,5,4,2,3,1/E:(2,3)(5,6)(7,8)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:42OOOO1O1O1O1NCCC3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s8;s1s11;s2s9;s3s10;s12;s1s5;s2s6;s3s7;s16;s17;s18;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6180.inp" -scrdir="/scratch/" chk=000229642.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 000229642 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 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 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 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 19 20 20 20 21 21 21 12 16 13 17 14 18 11 16 17 18 9 10 11 13 22 23 14 24 25 12 15 26 27 28 29 30 31 32 33 19 20 21 34 35 36 37 38 39 40 41 42 1.4604 1.3806 1.456 1.3753 1.4561 1.3875 1.2198 1.2105 1.2106 1.2078 1.4766 1.4866 1.3967 1.5366 1.1233 1.1118 1.5312 1.1153 1.1215 1.5444 1.5153 1.1132 1.1133 1.1027 1.1058 1.1053 1.1036 1.0984 1.0962 1.4848 1.4875 1.4824 1.1041 1.1032 1.101 1.1026 1.1027 1.1013 1.1128 1.0997 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 9 9 10 8 8 8 13 13 22 8 8 8 14 14 24 4 4 8 1 1 1 11 11 15 2 2 2 9 9 27 3 3 3 10 10 29 12 12 12 31 31 32 1 1 5 2 2 6 3 3 7 16 16 16 34 34 35 17 17 17 37 37 38 18 18 18 40 40 41 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 10 11 11 13 22 23 22 23 23 14 24 25 24 25 25 8 12 12 11 15 26 15 26 26 9 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 5 19 19 6 20 20 7 21 21 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.7877 118.5123 117.9659 116.4427 124.5471 118.7964 110.8376 109.2622 110.9526 109.8045 110.3124 105.5307 111.9913 109.9273 108.8708 110.0719 109.3759 106.4391 119.9001 122.2375 117.8461 106.8954 104.2969 107.6053 110.4827 113.6352 113.2425 108.5773 101.7013 109.4748 113.6679 112.7124 110.0801 110.8 108.7587 101.523 111.1685 113.4096 110.7191 110.8298 111.1891 111.8654 106.5734 107.7731 108.3954 121.3423 108.9244 129.7309 122.0158 109.0238 128.9597 120.9706 108.8916 130.1368 110.3617 112.4746 111.1779 106.9643 107.2757 108.3585 110.6504 112.4979 111.0159 107.4805 107.0565 107.9087 110.1685 112.7962 111.3474 106.3057 107.1359 108.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 17 17 17 13 13 18 18 18 14 14 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 8 8 8 1 1 1 11 11 11 26 26 26 1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 16 16 13 13 13 17 17 14 14 14 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 15 26 5 19 9 27 28 6 20 10 29 30 7 21 13 22 23 13 22 23 14 24 25 14 24 25 4 12 4 12 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 1 15 26 1 15 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 42 77.9678 -164.98 -44.4418 3.5191 -176.9852 -76.8782 162.9827 46.5506 3.1739 -177.1007 75.3084 -47.1691 -163.9487 1.8576 -177.8074 -89.6132 31.5201 147.4663 84.9922 -153.8746 -37.9284 -72.6989 49.9923 166.2261 112.3706 -124.9382 -8.7044 -177.2307 4.2083 -2.7429 178.696 -168.0828 -55.6922 70.4531 71.1045 -176.5049 -50.3596 -44.7926 67.598 -166.2567 75.2539 -163.6821 -38.1564 -47.3551 73.7089 -160.7655 -163.9633 -42.8993 82.6263 40.9658 -71.9242 159.5185 -140.509 106.6011 -21.9562 -57.9322 60.4146 -178.2362 56.6091 174.9558 -63.6949 -174.6209 -56.2741 65.0752 110.2837 -9.0793 -130.8024 -70.2763 170.3607 48.6376 118.7126 -1.522 -122.5641 -61.5868 178.1786 57.1366 87.9243 -30.6839 -153.3534 -91.7 149.6918 27.0223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 252 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= 14196 NPrTT= 72135 LenC2= 12364 LenP2D= 38594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.49D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00088 0.00296 0.00328 0.00520 0.00575 0.00669 0.00790 0.00931 0.00999 0.01092 0.01118 0.01413 0.01976 0.02134 0.02930 0.03103 0.03683 0.03816 0.04149 0.04239 0.04392 0.04783 0.04973 0.05310 0.05418 0.05471 0.05559 0.05626 0.05766 0.05833 0.06343 0.07377 0.07457 0.07596 0.07689 0.07701 0.07771 0.07944 0.08521 0.09210 0.09608 0.11465 0.11766 0.12879 0.13239 0.13935 0.14243 0.15583 0.15990 0.15998 0.16001 0.16013 0.16021 0.16037 0.16047 0.16052 0.16374 0.16462 0.16556 0.17827 0.19649 0.21543 0.22193 0.22662 0.24033 0.24448 0.24943 0.24964 0.24977 0.24999 0.25089 0.25227 0.25961 0.26946 0.28059 0.28386 0.28939 0.29606 0.30578 0.31289 0.31689 0.31821 0.32226 0.32322 0.32440 0.32512 0.32808 0.33077 0.33204 0.33265 0.33327 0.33354 0.33384 0.33416 0.33533 0.33568 0.33591 0.33724 0.33782 0.33859 0.34065 0.34120 0.34144 0.34324 0.34420 0.35332 0.36767 0.37804 0.38935 0.45195 0.48585 0.49224 0.49550 0.60590 0.67449 0.89640 0.95638 1.00055 1.00528 RFO step: Lambda=-3.00125511D-07. 1 2 3 0.00204356 0.00000328 0.00000000 0.00000158 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.81913 2.64124 2.82282 2.63809 2.82272 2.66941 2.39891 2.37071 2.37069 2.36419 2.79792 2.80395 2.63030 2.92367 2.08075 2.08355 2.90266 2.08871 2.08624 2.93426 2.89535 2.08316 2.07946 2.08700 2.08687 2.08013 2.08350 2.08430 2.08799 2.85082 2.85738 2.84979 2.08884 2.08144 2.07862 2.08709 2.07707 2.08493 2.09074 2.08183 2.07917 2.01661 2.03948 2.01912 2.05215 2.17355 2.05105 1.94185 1.88544 1.93309 1.91992 1.91209 1.86993 1.99495 1.92012 1.85921 1.90839 1.88918 1.88853 2.13641 2.08582 2.05931 1.89513 1.84349 1.86871 1.93627 1.95797 1.95629 1.91768 1.83100 1.89995 1.94868 1.93444 1.92889 1.94978 1.89494 1.82631 1.90919 1.94810 1.93390 1.91497 1.92548 1.92820 1.90242 1.89578 1.89648 2.13981 1.93573 2.20755 2.14751 1.94085 2.19477 2.13545 1.93137 2.21607 1.89864 1.93670 1.91911 1.87802 1.89833 1.93190 1.90539 1.94322 1.91288 1.90818 1.87113 1.92155 1.89541 1.93756 1.91406 1.88705 1.90022 1.92867 1.19463 -3.01077 -0.92293 0.08363 -3.04366 -1.38400 2.80220 0.73733 0.02832 -3.10312 1.49338 -0.61349 -2.67929 0.04968 -3.06736 -1.48575 0.62330 2.66622 1.53076 -2.64338 -0.60046 -1.35261 0.80207 2.84511 1.90513 -2.22338 -0.18033 -3.06658 0.13713 -0.05000 -3.12948 -3.02251 -0.99851 1.16011 1.17201 -3.08718 -0.92856 -0.87917 1.14483 -2.97973 1.25278 -2.93186 -0.78528 -0.90820 1.19034 -2.94627 -2.96187 -0.86332 1.28325 0.66432 -1.35418 2.72612 -2.53753 1.72716 -0.47573 -1.08222 1.01398 3.11127 0.96806 3.06426 -1.12163 -3.11131 -1.01511 1.08219 1.42324 -0.63956 -2.78276 -1.70337 2.51701 0.37381 2.01345 -0.09494 -2.22515 -1.11766 3.05714 0.92693 1.43413 -0.63823 -2.77447 -1.68150 2.52932 0.39308 -0.00016 0.00007 -0.00009 0.00003 -0.00009 0.00003 -0.00008 -0.00007 0.00004 -0.00005 0.00000 -0.00008 -0.00006 -0.00004 0.00002 -0.00002 -0.00003 -0.00004 0.00005 -0.00002 0.00006 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00009 0.00004 0.00003 0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00008 0.00007 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00006 -0.00003 0.00000 0.00002 -0.00005 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00002 0.00003 -0.00004 0.00002 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00004 0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00007 -0.00006 0.00001 0.00002 0.00001 -0.00012 -0.00003 0.00003 -0.00003 0.00018 -0.00002 -0.00004 0.00001 0.00002 0.00008 -0.00015 0.00008 -0.00004 0.00007 -0.00003 0.00001 0.00003 0.00004 -0.00006 -0.00002 0.00001 0.00017 -0.00003 0.00000 0.00009 -0.00011 -0.00010 -0.00002 0.00002 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-0.00124 0.00025 0.00032 0.00030 0.00047 0.00054 0.00052 0.00040 0.00048 0.00046 0.00001 -0.00028 -0.00023 0.00006 -0.00022 -0.00017 -0.00092 -0.00094 -0.00108 -0.00087 -0.00089 -0.00103 -0.00106 -0.00109 -0.00122 0.00085 0.00092 0.00082 0.00059 0.00066 0.00056 -0.00088 -0.00082 -0.00090 -0.00144 -0.00137 -0.00146 0.00273 0.00247 0.00249 0.00277 0.00251 0.00254 2.81877 2.64141 2.82265 2.63820 2.82258 2.66952 2.39881 2.37069 2.37080 2.36419 2.79795 2.80374 2.63032 2.92352 2.08075 2.08350 2.90258 2.08862 2.08633 2.93427 2.89551 2.08310 2.07953 2.08706 2.08690 2.08013 2.08347 2.08430 2.08798 2.85089 2.85740 2.84985 2.08886 2.08140 2.07859 2.08708 2.07705 2.08491 2.09075 2.08178 2.07918 2.01644 2.03939 2.01902 2.05195 2.17378 2.05110 1.94145 1.88550 1.93335 1.91980 1.91255 1.86967 1.99484 1.92001 1.85940 1.90840 1.88916 1.88859 2.13614 2.08608 2.05932 1.89501 1.84375 1.86869 1.93636 1.95775 1.95633 1.91820 1.83097 1.89994 1.94888 1.93402 1.92866 1.94954 1.89509 1.82637 1.90926 1.94815 1.93382 1.91503 1.92532 1.92816 1.90245 1.89590 1.89647 2.13978 1.93565 2.20766 2.14747 1.94086 2.19481 2.13542 1.93137 2.21610 1.89850 1.93666 1.91908 1.87805 1.89839 1.93202 1.90532 1.94314 1.91284 1.90821 1.87116 1.92168 1.89523 1.93751 1.91402 1.88738 1.90014 1.92870 1.19603 -3.00919 -0.92120 0.08261 -3.04493 -1.38181 2.80391 0.73932 0.02905 -3.10293 1.49360 -0.61331 -2.67911 0.05015 -3.06685 -1.48729 0.62140 2.66418 1.53011 -2.64439 -0.60160 -1.35345 0.80108 2.84424 1.90345 -2.22521 -0.18205 -3.06781 0.13582 -0.05035 -3.12991 -3.02407 -0.99968 1.15848 1.17070 -3.08808 -0.92993 -0.88035 1.14405 -2.98097 1.25303 -2.93154 -0.78498 -0.90773 1.19088 -2.94575 -2.96147 -0.86285 1.28371 0.66432 -1.35446 2.72589 -2.53747 1.72694 -0.47590 -1.08314 1.01303 3.11019 0.96719 3.06337 -1.12266 -3.11237 -1.01619 1.08096 1.42409 -0.63864 -2.78194 -1.70278 2.51768 0.37438 2.01256 -0.09576 -2.22605 -1.11910 3.05577 0.92548 1.43685 -0.63576 -2.77198 -1.67873 2.53183 0.39562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000028 0.009241 0.002043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.888467e-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 R41 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 17 18 19 19 19 20 20 20 21 21 21 12 16 13 17 14 18 11 16 17 18 9 10 11 13 22 23 14 24 25 12 15 26 27 28 29 30 31 32 33 19 20 21 34 35 36 37 38 39 40 41 42 1.4918 1.3977 1.4938 1.396 1.4937 1.4126 1.2694 1.2545 1.2545 1.2511 1.4806 1.4838 1.3919 1.5471 1.1011 1.1026 1.536 1.1053 1.104 1.5527 1.5322 1.1024 1.1004 1.1044 1.1043 1.1008 1.1025 1.103 1.1049 1.5086 1.5121 1.508 1.1054 1.1014 1.1 1.1044 1.0991 1.1033 1.1064 1.1017 1.1002 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 12 13 14 9 9 10 8 8 8 13 13 22 8 8 8 14 14 24 4 4 8 1 1 1 11 11 15 2 2 2 9 9 27 3 3 3 10 10 29 12 12 12 31 31 32 1 1 5 2 2 6 3 3 7 16 16 16 34 34 35 17 17 17 37 37 38 18 18 18 40 40 41 1 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 18 10 11 11 13 22 23 22 23 23 14 24 25 24 25 25 8 12 12 11 15 26 15 26 26 9 27 28 27 28 28 10 29 30 29 30 30 31 32 33 32 33 33 5 19 19 6 20 20 7 21 21 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.5434 116.8537 115.687 117.5793 124.5352 117.5163 111.2598 108.0277 110.7577 110.0034 109.5547 107.1393 114.3021 110.0149 106.525 109.3425 108.2423 108.2047 122.4072 119.5084 117.9897 108.583 105.6244 107.0691 110.9401 112.1835 112.0874 109.875 104.9089 108.8589 111.6512 110.8352 110.5174 111.7144 108.5721 104.6398 109.3888 111.6181 110.8042 109.7198 110.3217 110.4779 109.0007 108.6199 108.6601 122.6019 110.9089 126.4834 123.0434 111.2026 125.7512 122.3522 110.6594 126.9713 108.784 110.9649 109.9568 107.6027 108.7665 110.6895 109.1708 111.3385 109.5998 109.3307 107.2078 110.0966 108.5989 111.0139 109.6674 108.1203 108.8749 110.5049 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 16 16 16 12 12 17 17 17 13 13 18 18 18 14 14 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 8 8 8 1 1 1 11 11 11 26 26 26 1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 12 12 12 16 16 13 13 13 17 17 14 14 14 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 11 15 26 5 19 9 27 28 6 20 10 29 30 7 21 13 22 23 13 22 23 14 24 25 14 24 25 4 12 4 12 2 27 28 2 27 28 2 27 28 3 29 30 3 29 30 3 29 30 1 15 26 1 15 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 37 38 39 37 38 39 40 41 42 40 41 68.4475 -172.5044 -52.88 4.7916 -174.3891 -79.2976 160.5542 42.2457 1.6227 -177.7957 85.5645 -35.1507 -153.512 2.8465 -175.7468 -85.1269 35.7124 152.7631 87.7062 -151.4545 -34.4038 -77.4989 45.955 163.0131 109.1557 -127.3904 -10.3324 -175.702 7.8568 -2.8647 -179.3059 -173.1768 -57.2103 66.4696 67.1512 -176.8822 -53.2024 -50.3725 65.5941 -170.7261 71.7792 -167.983 -44.9934 -52.0362 68.2016 -168.8087 -169.7026 -49.4648 73.5249 38.0625 -77.5889 156.1952 -145.3898 98.9588 -27.2571 -62.0069 58.0968 178.2628 55.4657 175.5694 -64.2646 -178.265 -58.1613 62.0047 81.5456 -36.6441 -159.4404 -97.596 144.2143 21.418 115.3621 -5.4395 -127.4914 -64.0371 175.1612 53.1093 82.1696 -36.5681 -158.9654 -96.343 144.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1415999999998 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AuxInfo=1/0/N:15,20,21,19,9,10,13,14,12,17,18,16,11,8,6,7,5,4,2,3,1/E:(2,3)(5,6)(7,8)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:42OOOO1O1O1O1NCCC3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s8;s1s11;s2s9;s3s10;s12;s1s5;s2s6;s3s7;s16;s17;s18;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509033 0.000000 6.748723 5.000380 0.000000 2.792979 5.801904 4.916544 0.000000 2.327410 4.335402 6.605424 3.526938 0.000000 7.225384 2.330789 3.972957 6.674354 6.117826 0.000000 8.154125 5.993011 2.334955 6.055846 7.503674 4.478750 0.000000 3.682505 3.800571 3.141220 2.332978 3.581697 4.388338 4.535553 0.000000 4.258760 2.489254 3.188927 3.704148 3.863701 3.208033 4.719875 1.480597 0.000000 4.866839 4.648915 2.507651 2.769172 4.562576 4.581296 3.342662 1.483789 2.535353 0.000000 2.472432 4.629685 4.367018 1.269447 3.005731 5.642312 5.758638 1.391895 2.542865 2.459130 0.000000 1.491819 4.561878 5.436710 2.442186 2.734045 6.075824 7.056000 2.525271 2.969149 3.885152 1.552744 0.000000 4.569962 1.493770 4.231890 4.441045 3.365435 2.769332 5.167902 2.499402 1.547142 3.306271 3.357678 3.635069 0.000000 5.966234 5.473573 1.493719 3.730271 5.989455 4.921999 2.745451 2.537112 3.276373 1.536022 3.497106 4.817435 4.361239 0.000000 2.409196 5.543903 5.787207 3.165040 4.216182 6.906102 7.708545 3.418793 3.800573 4.688271 2.541456 1.532151 4.805341 5.218212 0.000000 1.397683 5.314635 7.142697 3.289896 1.254524 7.119505 8.224522 4.004916 4.504997 5.047493 3.016188 2.444831 4.352573 6.376155 3.707155 0.000000 6.786442 1.396017 4.809243 6.737628 5.645401 1.254515 5.597443 4.528332 3.165358 5.079693 5.596175 5.716139 2.462550 5.618165 6.566808 6.644609 0.000000 7.807571 5.341996 1.412593 5.935966 7.316001 3.780035 1.251076 4.125585 4.043021 3.244669 5.432679 6.564353 4.687199 2.460855 7.081510 8.012068 4.870728 0.000000 2.394652 6.716500 8.530597 4.250496 2.469873 8.554786 9.494914 5.402989 6.003169 6.308675 4.310444 3.771768 5.786979 7.647393 4.788832 1.508589 8.061609 9.380689 0.000000 7.795095 2.400425 6.124632 8.082179 6.674869 2.465101 6.934536 5.917313 4.488033 6.566587 6.889997 6.777014 3.790770 7.041309 7.518512 7.649183 1.512059 6.148411 9.015409 0.000000 8.672149 5.320000 2.402657 7.120772 8.110718 3.350701 2.471585 5.071288 4.565669 4.496341 6.432728 7.345070 5.082681 3.782927 7.796341 8.881967 4.500730 1.508042 10.316795 5.514261 0.000000 5.295493 2.797862 2.348656 4.410080 4.930648 2.666871 4.004565 2.100860 1.101085 2.623250 3.366687 3.941624 2.184379 2.888361 4.545606 5.589662 2.962320 3.146638 7.080785 4.299457 3.517405 0.000000 3.980903 2.658380 3.877418 3.989967 3.994003 3.779903 5.676117 2.136577 1.102567 3.427667 2.739512 2.598717 2.179725 4.008616 3.156301 4.447936 3.457782 4.875492 5.945316 4.523000 5.242632 1.773013 0.000000 5.458073 4.315521 2.694191 3.612328 4.671020 3.994319 2.864879 2.132126 2.719539 1.105298 3.230354 4.549795 3.011453 2.169262 5.533925 5.387918 4.606220 2.955228 6.642632 6.118214 4.142505 2.703054 3.779629 0.000000 4.711123 5.497242 3.437144 2.233236 4.521746 5.603513 3.966717 2.086212 3.415545 1.103992 2.455841 4.004099 4.061683 2.154025 4.826993 4.846999 6.053971 4.113384 5.927217 7.542870 5.470689 3.678511 4.212430 1.789670 0.000000 2.099080 3.645070 5.473345 3.325071 2.552193 5.398099 7.079330 2.682901 2.558609 4.145781 2.217833 1.102359 2.958645 5.120626 2.198378 2.635120 4.869406 6.503549 4.067543 5.818434 7.099707 3.588696 2.027579 4.606418 4.484319 0.000000 3.839259 2.070762 5.110219 4.189298 2.346430 3.797604 6.017869 2.760717 2.204726 3.731360 3.169059 3.207723 1.100405 4.990279 4.563652 3.410182 3.312946 5.642470 4.794350 4.449364 6.148751 3.107705 2.576796 3.537542 4.243831 2.498806 0.000000 5.298070 2.125447 4.056647 4.732629 3.861420 2.528303 4.487241 2.822538 2.197452 3.118295 3.838431 4.444834 1.104391 4.195563 5.663101 4.937536 2.621719 4.209381 6.289325 4.050468 4.676036 2.494632 3.097263 2.473372 3.859202 3.921269 1.811756 0.000000 6.765535 6.359892 2.121671 4.289102 6.706295 5.601735 2.390615 3.462094 4.285772 2.169133 4.311890 5.737298 5.208733 1.104325 6.164479 7.095448 6.423688 2.564694 8.271258 7.865039 4.029413 3.879965 5.083821 2.552068 2.412319 6.104818 5.815499 4.864556 0.000000 5.752327 5.923427 2.067364 3.555697 6.199308 5.597369 3.735328 2.726249 3.539705 2.194737 3.383039 4.566429 4.859129 1.100758 4.655291 6.390873 6.164837 3.296391 7.634972 7.519273 4.450340 3.243204 4.004324 3.090959 2.601739 5.007976 5.405551 4.913093 1.815131 0.000000 2.656876 6.469113 6.079869 2.906658 4.694050 7.693038 7.928416 3.807291 4.515381 4.849235 2.742437 2.168653 5.576373 5.291364 1.102539 4.009808 7.467233 7.402328 4.877162 8.503457 8.262437 5.204206 4.040541 5.803605 4.773211 3.100996 5.322028 6.321293 6.117070 4.614174 0.000000 2.632812 5.911821 6.751110 4.127008 4.542290 7.495209 8.709252 4.372821 4.537796 5.716313 3.502199 2.176649 5.379329 6.279060 1.102966 3.919439 6.995727 8.032442 4.842330 7.775564 8.641549 5.316362 3.732584 6.499378 5.873899 2.534967 5.032708 6.333085 7.247833 5.720625 1.795544 0.000000 3.390142 5.312761 5.121211 3.600064 4.873036 6.415653 7.216480 3.284295 3.456120 4.499127 2.826621 2.180100 4.691305 4.755427 1.104918 4.580620 6.154504 6.460977 5.784372 7.082118 7.061475 3.981534 2.725451 5.358053 4.835548 2.562436 4.700260 5.542473 5.760169 4.118625 1.792864 1.793662 0.000000 2.825493 7.330308 8.559526 3.983769 3.034150 8.976514 9.391912 5.514145 6.349635 6.210881 4.364003 4.149607 6.237635 7.523248 5.112735 2.138124 8.619960 9.392104 1.105366 9.689683 10.454087 7.378094 6.412476 6.586607 5.648959 4.655026 5.319437 6.613189 8.026103 7.506516 4.983857 5.323373 6.105982 0.000000 2.524835 7.287441 9.130310 4.773419 3.282321 9.222981 10.281239 6.001101 6.550243 7.020615 4.813059 3.999092 6.465168 8.263684 4.714775 2.162888 8.657390 10.080903 1.101448 9.526207 10.979757 7.632552 6.321880 7.457100 6.667227 4.330788 5.492046 7.087283 8.942383 8.124319 4.760665 4.549976 5.777765 1.780844 0.000000 3.313518 6.825722 9.104675 5.095711 2.657309 8.721697 9.908821 6.008873 6.473923 6.870558 5.073815 4.573470 5.997866 8.292052 5.707347 2.149066 8.170867 9.841661 1.099958 9.046732 10.726630 7.553207 6.474857 7.046347 6.528714 4.666173 4.936610 6.427567 8.894582 8.392770 5.898459 5.721216 6.655668 1.792779 1.810851 0.000000 8.574929 3.099674 6.745548 8.801791 7.225390 2.827548 7.222671 6.648702 5.289216 7.157519 7.658094 7.633927 4.396430 7.674308 8.481893 8.287612 2.145437 6.562293 9.599265 1.104438 5.869603 5.083023 5.463311 6.565203 8.107673 6.680617 5.014754 4.431639 8.405816 8.261141 9.446735 8.761317 8.090290 10.258846 10.177782 9.528721 0.000000 7.456385 2.435273 6.768120 8.124147 6.386803 3.340340 7.751931 6.109122 4.679657 6.960598 6.899568 6.549416 3.928890 7.556268 7.271083 7.298921 2.168854 6.957997 8.604615 1.099137 6.437651 4.713748 4.514744 6.604126 7.877329 5.512050 4.354986 4.406332 8.450334 7.943969 8.309600 7.382025 6.924421 9.373449 9.031833 8.598333 1.797653 0.000000 8.380194 3.181030 6.104403 8.555841 7.485551 2.772238 7.041861 6.323255 4.867896 6.935602 7.350312 7.242627 4.483032 7.183882 7.798422 8.386353 2.150073 6.129909 9.797250 1.103299 5.286458 4.485506 4.814198 6.563737 7.972637 6.326822 5.246456 4.766308 8.013347 7.589999 8.778907 8.054131 7.223534 10.457111 10.255972 9.910951 1.777083 1.805196 0.000000 8.349470 4.422453 2.834637 7.097342 7.597756 2.305180 3.026493 4.890038 4.124994 4.537610 6.274731 7.049562 4.387596 4.168383 7.620975 8.459544 3.477843 2.136007 9.911366 4.452896 1.106373 3.125923 4.790375 4.054214 5.576298 6.653699 5.478797 3.988601 4.583812 4.874948 8.208652 8.390003 6.934853 10.144100 10.583440 10.239708 4.768534 5.407639 4.284246 0.000000 8.816269 5.642079 2.527502 7.344712 8.507131 3.844109 3.284922 5.316814 4.756849 4.910360 6.616088 7.409987 5.504344 4.000360 7.650829 9.182214 4.841248 2.163177 10.644846 5.723433 1.101655 3.659281 5.237379 4.776348 5.902641 7.181200 6.569644 5.297599 4.359445 4.415191 8.119174 8.454919 6.802438 10.813942 11.218413 11.128460 6.212047 6.589676 5.319754 1.787695 0.000000 9.673821 6.177256 3.320482 8.021450 9.002993 4.037530 2.660861 6.041072 5.590066 5.319250 7.404495 8.380967 5.974343 4.581784 8.869058 9.819188 5.248221 2.145132 11.228249 6.160805 1.100249 4.570637 6.311637 4.856723 6.217309 8.140404 7.032884 5.439621 4.608188 5.306020 9.305502 9.729123 8.146594 11.328974 11.936027 11.598180 6.355533 7.156736 5.910309 1.795048 1.809241 0.000000 0.3776097 0.1817593 0.1402316 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= 245 245 245 245 245 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 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= 14196 NPrTT= 72135 LenC2= 12271 LenP2D= 38079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.67D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1087.45546570601 -1087.28172934693 0.173736359081 -1087.78475087754 -0.503021530614 -1087.85193482620 -0.067183948657 -1087.97724066814 -0.125305841937 -1087.98541341017 -0.008172742028 -1087.98637877544 -0.000965365272 -1087.98663218120 -0.000253405757 -1087.98664114532 -0.000008964123 -1087.98672763698 -0.000086491666 -1087.98672679822 0.000000838761 -1087.98672817947 -0.000001381246 -1087.98672823844 -0.000000058968 -1087.98672826134 -0.000000022902 -1087.98672826270 -0.000000001366 -1087.98672826294 -0.000000000238 -1087.98672826299 -0.000000000043 -1087.98672826 17 1.084221354696e+03 -6.220089954040e+03 2.211918950811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.58454662e+00 5.23113547e-01 8.24027665e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001723570 -0.015040026 0.013538996 0.020277258 -0.002569742 0.000091228 0.010455353 0.012087784 0.018419652 -0.037756843 -0.059144947 0.004418140 0.005615138 0.045117192 -0.047413756 -0.057770986 0.027111502 -0.011767519 -0.037307441 -0.025057327 -0.053332432 0.000782514 0.006489316 -0.000918147 -0.005995731 0.007282717 0.004726771 -0.001328677 -0.013120548 -0.003676542 0.026059224 0.056991156 -0.009185314 0.002137492 0.006763605 -0.001112446 0.006634580 -0.013776566 -0.002076479 -0.006512975 -0.005162953 0.003952509 -0.000494479 -0.002300049 0.011973322 -0.003535331 -0.035648107 0.037096962 0.047121004 -0.019720646 0.008697434 0.024186734 0.022306390 0.038692353 0.006237959 -0.020515425 -0.005570461 0.017202811 0.012832929 0.000478213 0.009126021 0.021496234 -0.007777362 0.006410586 -0.013212226 -0.000434048 -0.001138164 -0.001869670 -0.004936656 -0.000690239 -0.000987049 0.006590999 0.007645401 0.008795332 0.003836242 -0.006414250 -0.002611727 0.003122412 -0.011489590 0.003048702 0.002580113 -0.003744953 -0.000049945 0.000319923 0.000514531 -0.002312506 -0.000619963 -0.001672477 -0.007839543 -0.003635028 -0.001897919 0.000464236 -0.003219623 0.004362292 0.001165539 -0.000377182 -0.001537422 0.005465304 0.001331729 -0.000512947 0.001598176 -0.001837076 -0.000986586 0.004421509 -0.000237813 0.000883371 0.001611595 -0.002540146 -0.002074722 0.001561183 -0.001270195 -0.003968247 -0.001643244 -0.000299664 -0.002334201 0.002242512 0.000605697 -0.004461891 -0.002642118 0.001423146 -0.001495567 -0.002743019 0.002098601 -0.002254204 -0.000885531 -0.001756590 0.059144947 0.016679959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1088.01144373436 -1088.01158057624 -0.000136841880 -1088.01157489683 0.000005679412 -1088.01170818230 -0.000133285471 -1088.01170818751 -0.000000005211 -1088.01170862778 -0.000000440270 -1088.01170865817 -0.000000030383 -1088.01170872315 -0.000000064978 -1088.01170872628 -0.000000003139 -1088.01170872629 -0.000000000006 -1088.01170872635 -0.000000000065 -1088.01170873 11 1.083107372190e+03 -6.154881063375e+03 2.179968865732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819046 -18.812188 -18.804879 -18.773122 -18.768393 -18.760204 -18.739454 -14.046618 -10.044168 -10.037770 -10.029320 -10.007246 -9.981031 -9.959915 -9.959138 -9.948915 -9.940936 -9.918532 -9.910701 -9.905576 -9.898145 -1.019844 -1.017194 -1.004713 -0.955885 -0.942202 -0.935371 -0.928743 -0.865815 -0.736444 -0.724711 -0.708388 -0.683724 -0.682218 -0.666903 -0.614100 -0.609008 -0.583093 -0.539706 -0.515260 -0.507457 -0.484512 -0.480394 -0.463450 -0.455017 -0.446319 -0.435073 -0.432439 -0.427502 -0.425378 -0.419328 -0.411987 -0.409849 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15.957053 15.957111 15.954952 15.954792 15.955695 15.954301 2.486558 2.460321 2.479700 2.451256 2.818702 2.801822 2.811695 2.094659 1.560377 1.591524 1.598245 1.565738 1.511099 1.580846 1.634349 1.600523 1.641536 1.754383 1.731568 1.712534 1.531250 1.374331 1.320093 1.466346 1.581909 1.403715 1.642654 1.666831 1.397076 1.618334 1.540190 1.704083 1.472623 1.404818 1.396199 1.409101 1.181213 1.494168 1.537868 1.335669 1.574990 1.338124 1.474413 1.419551 1.558407 1.459144 1.690558 1.736481 1.692465 2.040520 2.043029 2.068763 2.343956 2.389560 2.350028 2.420181 2.429983 2.415516 2.097654 2.341918 2.245760 2.230557 2.258486 2.235027 2.105934 2.086870 2.200950 1.401144 1.274880 1.437761 1.605884 1.258217 1.307487 1.429012 1.393988 1.344954 1.290245 1.398935 1.404154 1.319758 1.398800 1.427398 1.461454 1.208826 1.250122 1.390160 1.361699 1.279804 1.367033 1.322904 1.511108 1.266022 1.452908 1.524128 1.784954 1.589487 1.614532 1.657234 1.657048 1.755213 1.923925 1.362187 1.337461 1.288822 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57.407371 57.407429 57.395110 57.382758 57.384079 57.387427 57.388056 57.386010 57.387197 80.071969 105.847334 105.847799 105.844718 105.846563 105.848513 105.846234 105.841969 1.083107372190D+03 PT10438.500S Fri Jan 5 07:38:43 2018 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 O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.247899 -0.235573 -0.261883 -0.226762 -0.226927 -0.225671 -0.215105 -0.138436 -0.419490 -0.404148 0.189108 -0.080667 -0.365759 -0.303018 -0.730431 0.307250 0.309508 0.292915 -0.775274 -0.780785 -0.811204 0.301089 0.230743 0.262167 0.265249 0.250791 0.313180 0.226908 0.237194 0.235275 0.260559 0.237732 0.216136 0.255582 0.264095 0.242314 0.249242 0.263411 0.244518 0.313997 0.244363 0.235707 0.00000 -18.76020 -18.73945 -14.04662 -10.04417 -10.03777 -10.02932 -10.00725 -9.98103 -9.95992 -9.95914 -9.94892 -9.94094 -9.91853 -9.91070 -9.90558 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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 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1.17416 0.81434 0.72737 0.71792 0.93704 0.85971 0.95291 0.21529 0.14609 0.21169 1.17416 0.81435 0.72771 0.71669 0.89400 0.91451 0.93941 0.16888 0.19005 0.21802 1.17414 0.81430 0.72426 0.73341 0.95017 0.85516 0.94934 0.22599 0.14102 0.21147 0.50922 0.19474 0.51611 0.25261 0.51107 0.23687 0.50218 0.22710 0.51647 0.23797 0.50835 0.19020 0.51058 0.25924 0.50727 0.24754 0.51326 0.24779 0.50577 0.23454 0.50815 0.25437 0.50774 0.27894 0.50026 0.23661 0.50428 0.24744 0.50486 0.25205 0.50182 0.24597 0.50591 0.23847 0.50301 0.25127 0.49557 0.20020 0.50496 0.25642 0.50500 0.25362 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 O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.248757 -0.247822 -0.272911 -0.265711 -0.263792 -0.263357 -0.247771 -0.134289 -0.415475 -0.388800 0.212396 -0.076366 -0.333669 -0.300644 -0.712547 0.317123 0.316397 0.305361 -0.756513 -0.757776 -0.779275 0.296037 0.231282 0.252060 0.270719 0.245561 0.301443 0.230180 0.245189 0.238954 0.259694 0.237482 0.213322 0.263123 0.248278 0.243088 0.252210 0.255619 0.245715 0.304238 0.238624 0.241379 0.00000 1.60087755e+00 6.27544419e-01 9.83026686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0690 1.5951 2.4986 5.0343 -127.6264 -115.5286 -125.3245 1.3292 -4.3599 4.3094 -4.7999 7.2979 -2.4980 1.3292 -4.3599 4.3094 86.6972 37.4868 -15.4637 86.4938 3.6562 17.6983 30.5273 3.6874 -28.6294 -26.7054 -3435.1431 -5043.8600 -1092.6919 787.6487 -95.7820 469.7672 652.4683 21.9277 516.2909 -1323.2763 -784.0225 -1157.6525 209.5605 -35.6337 276.4444 0 -1088.0117087 9.64E-9 4.542E-5 -3.5685947,5.4258158,-1.8572211,0.9881986,-3.2414773,3.2039537 C01 [X(C13H21N1O7)] 1.6008775 0.6275444 0.9830267 @ -0.000097897 0.000124058 0.000079688 -0.000041919 -0.000107369 -0.000018958 0.000001804 -0.000109672 0.000035908 0.000006442 0.000101230 -0.000015636 -0.000008073 -0.000042711 0.000057169 -0.000054513 0.000001616 0.000047451 0.000015634 0.000002522 0.000055301 -0.000062899 -0.000095004 -0.000097283 -0.000000586 -0.000016561 0.000011062 0.000080501 0.000075570 0.000025985 0.000019079 -0.000054877 0.000035777 0.000097695 -0.000123945 -0.000051056 0.000038266 0.000079326 0.000079225 0.000049292 0.000089464 -0.000029209 -0.000018138 0.000006925 0.000084695 -0.000014405 0.000065402 -0.000141545 0.000053414 0.000021247 -0.000096352 -0.000021698 0.000009485 -0.000088226 0.000064416 -0.000049106 0.000008704 0.000031307 0.000016105 0.000032002 0.000046340 0.000039963 0.000031707 0.000018753 0.000030562 0.000003431 -0.000034796 0.000040203 0.000003923 0.000005183 -0.000012866 0.000037168 -0.000031000 -0.000037335 -0.000012447 -0.000020255 -0.000011325 -0.000021752 0.000023329 -0.000025610 -0.000018274 -0.000022927 -0.000010817 -0.000000775 -0.000021075 -0.000013712 0.000019176 -0.000008117 0.000010685 0.000004553 0.000006021 0.000014515 -0.000005924 -0.000001386 0.000004593 -0.000012999 0.000013255 0.000003666 -0.000004575 -0.000021141 0.000011769 0.000009140 -0.000021475 0.000006885 0.000001607 -0.000015843 0.000008770 0.000009097 -0.000007199 -0.000018664 -0.000006411 -0.000012497 -0.000009425 -0.000004603 -0.000006477 -0.000002370 -0.000020711 -0.000003486 -0.000010802 -0.000023938 -0.000026346 -0.000005578 -0.000005939 0.000003416 -0.000006811 0.000003845 282.1415999999998 AuxInfo=1/0/N:15,20,21,19,9,10,13,14,12,17,18,16,11,8,6,7,5,4,2,3,1/E:(2,3)(5,6)(7,8)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:42OOOO1O1O1O1NCCC3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s8;s1s11;s2s9;s3s10;s12;s1s5;s2s6;s3s7;s16;s17;s18;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229642 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H21NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1415999999998 0 1 AuxInfo=1/0/N:15,20,21,19,9,10,13,14,12,17,18,16,11,8,6,7,5,4,2,3,1/E:(2,3)(5,6)(7,8)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:42OOOO1O1O1O1NCCC3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s8;s1s11;s2s9;s3s10;s12;s1s5;s2s6;s3s7;s16;s17;s18;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7493.inp" -scrdir="/scratch/" chk=000229642-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 000229642 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 2 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 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| 0.000261 0.000072 0.109380 0.026648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.578160e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1803.7931002809 252 588 252 81 81 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 0 282.1415999999998 AuxInfo=1/0/N:15,20,21,19,9,10,13,14,12,17,18,16,11,8,6,7,5,4,2,3,1/E:(2,3)(5,6)(7,8)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:42OOOO1O1O1O1NCCC3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s8;s1s11;s2s9;s3s10;s12;s1s5;s2s6;s3s7;s16;s17;s18;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.509034 0.000000 6.748723 5.000380 0.000000 2.792979 5.801905 4.916545 0.000000 2.327409 4.335403 6.605425 3.526938 0.000000 7.225384 2.330789 3.972956 6.674355 6.117827 0.000000 8.154124 5.993011 2.334955 6.055846 7.503674 4.478750 0.000000 3.682505 3.800572 3.141221 2.332978 3.581697 4.388338 4.535553 0.000000 4.258760 2.489254 3.188927 3.704149 3.863702 3.208033 4.719875 1.480597 0.000000 4.866839 4.648916 2.507651 2.769173 4.562577 4.581296 3.342662 1.483789 2.535353 0.000000 2.472431 4.629685 4.367018 1.269448 3.005731 5.642312 5.758638 1.391894 2.542865 2.459130 0.000000 1.491819 4.561878 5.436711 2.442187 2.734045 6.075824 7.056001 2.525271 2.969149 3.885153 1.552744 0.000000 4.569962 1.493770 4.231890 4.441046 3.365435 2.769332 5.167902 2.499402 1.547142 3.306272 3.357678 3.635069 0.000000 5.966233 5.473573 1.493720 3.730271 5.989455 4.921999 2.745452 2.537112 3.276373 1.536022 3.497106 4.817436 4.361239 0.000000 2.409195 5.543903 5.787207 3.165040 4.216182 6.906102 7.708544 3.418792 3.800573 4.688270 2.541455 1.532150 4.805341 5.218211 0.000000 1.397683 5.314635 7.142697 3.289896 1.254523 7.119504 8.224522 4.004915 4.504997 5.047493 3.016188 2.444831 4.352572 6.376155 3.707155 0.000000 6.786442 1.396016 4.809243 6.737629 5.645401 1.254516 5.597444 4.528332 3.165358 5.079693 5.596175 5.716140 2.462550 5.618165 6.566808 6.644609 0.000000 7.807571 5.341997 1.412593 5.935966 7.316002 3.780035 1.251076 4.125586 4.043022 3.244669 5.432680 6.564354 4.687200 2.460856 7.081510 8.012068 4.870729 0.000000 2.394652 6.716501 8.530597 4.250496 2.469872 8.554786 9.494914 5.402989 6.003169 6.308675 4.310444 3.771768 5.786979 7.647393 4.788832 1.508590 8.061609 9.380689 0.000000 7.795094 2.400425 6.124631 8.082179 6.674868 2.465102 6.934536 5.917313 4.488033 6.566587 6.889996 6.777014 3.790769 7.041309 7.518511 7.649182 1.512059 6.148411 9.015409 0.000000 8.672149 5.320000 2.402657 7.120772 8.110718 3.350701 2.471585 5.071288 4.565669 4.496340 6.432728 7.345070 5.082681 3.782927 7.796340 8.881967 4.500730 1.508042 10.316795 5.514261 0.000000 5.295493 2.797862 2.348656 4.410080 4.930648 2.666870 4.004565 2.100860 1.101085 2.623250 3.366687 3.941625 2.184379 2.888361 4.545605 5.589662 2.962320 3.146639 7.080785 4.299456 3.517405 0.000000 3.980903 2.658379 3.877418 3.989968 3.994003 3.779902 5.676116 2.136577 1.102566 3.427667 2.739511 2.598718 2.179725 4.008616 3.156302 4.447936 3.457781 4.875492 5.945316 4.522999 5.242632 1.773013 0.000000 5.458073 4.315522 2.694191 3.612328 4.671021 3.994319 2.864879 2.132126 2.719539 1.105298 3.230355 4.549796 3.011454 2.169261 5.533925 5.387918 4.606220 2.955228 6.642633 6.118215 4.142505 2.703054 3.779628 0.000000 4.711123 5.497242 3.437144 2.233236 4.521746 5.603513 3.966716 2.086212 3.415545 1.103992 2.455841 4.004099 4.061684 2.154025 4.826993 4.846999 6.053971 4.113384 5.927217 7.542870 5.470689 3.678511 4.212430 1.789670 0.000000 2.099081 3.645070 5.473345 3.325072 2.552194 5.398099 7.079330 2.682901 2.558609 4.145781 2.217833 1.102360 2.958645 5.120626 2.198378 2.635120 4.869406 6.503550 4.067544 5.818433 7.099707 3.588695 2.027579 4.606418 4.484319 0.000000 3.839260 2.070763 5.110219 4.189298 2.346431 3.797604 6.017869 2.760717 2.204726 3.731359 3.169059 3.207724 1.100405 4.990279 4.563652 3.410182 3.312946 5.642470 4.794350 4.449364 6.148750 3.107704 2.576795 3.537542 4.243830 2.498806 0.000000 5.298070 2.125447 4.056646 4.732629 3.861421 2.528303 4.487240 2.822538 2.197452 3.118295 3.838430 4.444835 1.104391 4.195563 5.663101 4.937535 2.621719 4.209381 6.289325 4.050468 4.676036 2.494632 3.097262 2.473372 3.859201 3.921269 1.811756 0.000000 6.765534 6.359892 2.121671 4.289101 6.706295 5.601734 2.390614 3.462094 4.285772 2.169132 4.311890 5.737299 5.208734 1.104325 6.164479 7.095448 6.423688 2.564694 8.271258 7.865038 4.029412 3.879965 5.083821 2.552067 2.412319 6.104818 5.815499 4.864555 0.000000 5.752327 5.923427 2.067364 3.555698 6.199309 5.597369 3.735327 2.726248 3.539704 2.194736 3.383039 4.566430 4.859129 1.100758 4.655291 6.390873 6.164837 3.296391 7.634972 7.519273 4.450339 3.243204 4.004323 3.090958 2.601739 5.007976 5.405550 4.913093 1.815131 0.000000 2.656876 6.469113 6.079869 2.906657 4.694050 7.693038 7.928416 3.807291 4.515381 4.849235 2.742437 2.168653 5.576373 5.291363 1.102539 4.009808 7.467233 7.402327 4.877162 8.503457 8.262437 5.204206 4.040542 5.803604 4.773210 3.100997 5.322028 6.321293 6.117069 4.614174 0.000000 2.632812 5.911821 6.751111 4.127008 4.542290 7.495209 8.709252 4.372820 4.537796 5.716313 3.502199 2.176648 5.379329 6.279060 1.102967 3.919439 6.995727 8.032442 4.842331 7.775563 8.641548 5.316362 3.732584 6.499377 5.873899 2.534967 5.032707 6.333085 7.247833 5.720625 1.795545 0.000000 3.390142 5.312761 5.121212 3.600064 4.873036 6.415652 7.216480 3.284295 3.456120 4.499126 2.826620 2.180100 4.691305 4.755426 1.104918 4.580620 6.154504 6.460977 5.784372 7.082118 7.061474 3.981533 2.725452 5.358052 4.835548 2.562436 4.700260 5.542473 5.760169 4.118625 1.792864 1.793662 0.000000 2.825492 7.330308 8.559526 3.983769 3.034149 8.976514 9.391911 5.514145 6.349635 6.210881 4.364003 4.149607 6.237634 7.523247 5.112734 2.138125 8.619960 9.392104 1.105366 9.689683 10.454086 7.378094 6.412476 6.586607 5.648959 4.655027 5.319437 6.613189 8.026103 7.506515 4.983857 5.323373 6.105982 0.000000 2.524834 7.287441 9.130310 4.773419 3.282320 9.222981 10.281238 6.001101 6.550243 7.020615 4.813059 3.999092 6.465167 8.263683 4.714775 2.162888 8.657390 10.080903 1.101448 9.526207 10.979757 7.632552 6.321880 7.457100 6.667227 4.330788 5.492046 7.087283 8.942383 8.124318 4.760665 4.549977 5.777765 1.780844 0.000000 3.313518 6.825722 9.104675 5.095711 2.657308 8.721697 9.908821 6.008873 6.473923 6.870558 5.073815 4.573469 5.997865 8.292052 5.707346 2.149066 8.170867 9.841661 1.099958 9.046731 10.726630 7.553207 6.474857 7.046348 6.528714 4.666173 4.936610 6.427567 8.894582 8.392769 5.898459 5.721216 6.655668 1.792779 1.810851 0.000000 8.574929 3.099674 6.745548 8.801792 7.225390 2.827549 7.222671 6.648703 5.289217 7.157519 7.658094 7.633927 4.396430 7.674308 8.481894 8.287612 2.145437 6.562294 9.599266 1.104439 5.869603 5.083023 5.463311 6.565203 8.107673 6.680617 5.014754 4.431640 8.405817 8.261141 9.446736 8.761317 8.090290 10.258847 10.177782 9.528721 0.000000 7.456385 2.435273 6.768120 8.124147 6.386804 3.340341 7.751931 6.109122 4.679658 6.960599 6.899568 6.549417 3.928890 7.556268 7.271083 7.298920 2.168854 6.957998 8.604615 1.099137 6.437652 4.713748 4.514744 6.604127 7.877329 5.512049 4.354986 4.406333 8.450335 7.943969 8.309600 7.382024 6.924421 9.373449 9.031833 8.598333 1.797653 0.000000 8.380194 3.181030 6.104403 8.555841 7.485551 2.772238 7.041861 6.323255 4.867896 6.935602 7.350312 7.242627 4.483032 7.183882 7.798423 8.386353 2.150073 6.129909 9.797250 1.103300 5.286458 4.485505 4.814198 6.563737 7.972637 6.326822 5.246456 4.766308 8.013347 7.589999 8.778907 8.054131 7.223535 10.457111 10.255972 9.910951 1.777083 1.805196 0.000000 8.349471 4.422453 2.834636 7.097343 7.597757 2.305180 3.026493 4.890038 4.124995 4.537610 6.274731 7.049563 4.387597 4.168383 7.620975 8.459544 3.477844 2.136008 9.911366 4.452897 1.106372 3.125924 4.790375 4.054215 5.576298 6.653699 5.478797 3.988602 4.583812 4.874948 8.208652 8.390003 6.934853 10.144100 10.583440 10.239708 4.768534 5.407640 4.284246 0.000000 8.816269 5.642079 2.527502 7.344713 8.507132 3.844109 3.284923 5.316814 4.756849 4.910360 6.616088 7.409987 5.504345 4.000360 7.650829 9.182214 4.841249 2.163177 10.644846 5.723433 1.101655 3.659281 5.237379 4.776348 5.902641 7.181200 6.569643 5.297599 4.359445 4.415191 8.119174 8.454918 6.802438 10.813942 11.218413 11.128460 6.212047 6.589677 5.319754 1.787694 0.000000 9.673821 6.177255 3.320481 8.021450 9.002993 4.037530 2.660860 6.041071 5.590066 5.319249 7.404494 8.380967 5.974342 4.581784 8.869057 9.819188 5.248221 2.145131 11.228249 6.160805 1.100248 4.570637 6.311636 4.856722 6.217309 8.140404 7.032883 5.439620 4.608188 5.306020 9.305502 9.729123 8.146594 11.328974 11.936026 11.598179 6.355532 7.156736 5.910309 1.795047 1.809241 0.000000 C13H21NO7 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 0 282.1415999999998 AuxInfo=1/0/N:15,20,21,19,9,10,13,14,12,17,18,16,11,8,6,7,5,4,2,3,1/E:(2,3)(5,6)(7,8)(10,11)(15,16)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:42OOOO1O1O1O1NCCC3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s4s8;s1s11;s2s9;s3s10;s12;s1s5;s2s6;s3s7;s16;s17;s18;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3776097 0.1817593 0.1402316 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= 14196 NPrTT= 72135 LenC2= 12271 LenP2D= 38079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.67D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1087.46266083840 -1087.11935117333 0.343309665074 -1087.78541898522 -0.666067811892 -1087.86151244568 -0.076093460463 -1087.99519968362 -0.133687237936 -1088.00980480280 -0.014605119180 -1088.01129864349 -0.001493840693 -1088.01157575231 -0.000277108822 -1088.01158891498 -0.000013162663 -1088.01170306566 -0.000114150684 -1088.01170083979 0.000002225874 -1088.01170358892 -0.000002749137 -1088.01170358926 -0.000000000337 -1088.01170361924 -0.000000029984 -1088.01170362522 -0.000000005974 -1088.01170362562 -0.000000000407 -1088.01170362562 0.000000000005 -1088.01170362566 -0.000000000042 -1088.01170363 18 1.083107406458e+03 -6.154881100188e+03 2.179968889823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228757. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.49D+02 5.85D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.52D+02 3.18D+00. 126 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.21D-01 4.42D-02. 126 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.10D-04 7.06D-04. 84 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 7.99D-09 8.88D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 7.75D-13 1.35D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.82D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.624 -12.723 162.902 0.776 4.948 140.959 331.030 -29.657 266.929 17.412 17.784 256.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3880.900S Fri Jan 5 07:55:12 2018 -18.81904 -18.81219 -18.80488 -18.77314 -18.76838 -18.76021 -18.73946 -14.04661 -10.04417 -10.03777 -10.02933 -10.00724 -9.98102 -9.95992 -9.95914 -9.94892 -9.94092 -9.91853 -9.91070 -9.90557 -9.89814 -1.01985 -1.01719 -1.00472 -0.95588 -0.94220 -0.93537 -0.92875 -0.86581 -0.73644 -0.72472 -0.70839 -0.68373 -0.68221 -0.66690 -0.61410 -0.60901 -0.58309 -0.53970 -0.51526 -0.50746 -0.48452 -0.48039 -0.46345 -0.45502 -0.44631 -0.43507 -0.43244 -0.42750 -0.42538 -0.41933 -0.41199 -0.40985 -0.39794 -0.39462 -0.38508 -0.37837 -0.37411 -0.37257 -0.36734 -0.35979 -0.35693 -0.35518 -0.34827 -0.34615 -0.34336 -0.33845 -0.32759 -0.32178 -0.31852 -0.31185 -0.30690 -0.29731 -0.27446 -0.26769 -0.26094 -0.24225 -0.23610 -0.22801 -0.21336 -0.21072 -0.06016 -0.05372 -0.04452 -0.03866 0.03026 0.04578 0.05593 0.06510 0.07456 0.09053 0.09362 0.09798 0.10562 0.10840 0.11055 0.11941 0.12233 0.12493 0.12914 0.13250 0.13670 0.13914 0.14590 0.15230 0.15567 0.16011 0.16083 0.16321 0.16524 0.17306 0.17634 0.17679 0.18248 0.18497 0.19433 0.19693 0.20306 0.20755 0.21357 0.22472 0.23185 0.23504 0.24396 0.24627 0.25056 0.25391 0.25987 0.26194 0.26658 0.27118 0.28085 0.28343 0.28756 0.30457 0.30984 0.31599 0.32449 0.32867 0.34059 0.34869 0.35651 0.36262 0.36757 0.37202 0.38369 0.39167 0.39644 0.39837 0.41184 0.42706 0.42845 0.44362 0.44895 0.46025 0.48115 0.48598 0.49638 0.50555 0.51530 0.52402 0.53280 0.54478 0.55316 0.58031 0.59766 0.60892 0.62689 0.64974 0.67074 0.68000 0.68208 0.70759 0.72772 0.73183 0.74732 0.76644 0.79100 0.80639 0.82229 0.82866 0.83517 0.84086 0.85016 0.85907 0.86991 0.87365 0.88179 0.89589 0.91057 0.92156 0.93190 0.93917 0.95147 0.96832 0.97530 0.99245 1.00178 1.01966 1.04089 1.04912 1.05553 1.07032 1.07834 1.08223 1.08334 1.09884 1.10053 1.11508 1.13688 1.15341 1.15997 1.19030 1.19534 1.20567 1.26667 1.27417 1.29388 1.30181 1.31510 1.35724 1.40486 1.44624 1.48727 1.63571 1.64558 1.65036 1.69053 1.72704 1.73819 1.75834 22.35267 22.36092 22.36936 22.42425 22.48549 22.50240 22.56388 22.59210 22.59649 22.60929 22.62754 22.63101 22.64117 31.50419 41.49159 41.49685 41.51111 41.51495 41.52222 41.52455 41.57931 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 O O O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.248776 -0.247841 -0.272929 -0.265688 -0.263775 -0.263397 -0.247733 -0.134377 -0.415534 -0.388634 0.212342 -0.076208 -0.333789 -0.300448 -0.712539 0.317056 0.316498 0.305226 -0.756469 -0.757727 -0.779158 0.296047 0.231319 0.251991 0.270678 0.245503 0.301480 0.230223 0.245170 0.238878 0.259694 0.237468 0.213306 0.263116 0.248275 0.243076 0.252195 0.255597 0.245698 0.304239 0.238587 0.241357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N C C C C C C C C C C C C C -0.248776 -0.247841 -0.272929 -0.265688 -0.263775 -0.263397 -0.247733 -0.134377 0.111832 0.134036 0.212342 0.169295 0.197915 0.183600 -0.002070 0.317056 0.316498 0.305226 -0.002002 -0.004237 0.005025 0.00000 2.26514665e-01 1.41026756e+00 1.37241380e+00 2.13623774e+02 -1.27233474e+01 1.62902452e+02 7.75704338e-01 4.94766036e+00 1.40959245e+02 -36.8366 -5.9876 -4.3440 0.0006 0.0008 0.0009 5.4314 22.0554 33.2179 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 -36.8282 21.9287 33.1469 37.3272 39.8196 52.5914 59.4205 66.5528 70.4481 75.0074 80.8135 92.9412 96.0774 115.1912 145.8071 156.2079 159.0488 208.0991 215.3168 235.5489 254.1336 280.0799 288.8642 301.7375 316.2125 329.9444 363.1646 393.7200 407.4246 427.0733 447.1165 477.9657 530.4695 565.3908 575.2341 579.8160 600.3570 610.9458 628.1449 655.8110 706.3901 746.6718 765.8468 782.3555 800.5630 808.3508 844.2284 906.7552 929.2856 955.3293 962.0902 998.1194 999.7771 1005.4501 1015.2124 1038.3641 1039.0851 1044.2956 1048.9081 1056.9861 1070.1191 1076.6997 1103.2923 1140.0723 1182.0753 1191.1452 1197.7322 1207.8777 1215.0200 1244.3379 1278.5868 1293.1480 1298.6197 1319.9178 1336.1177 1361.5786 1364.9445 1383.2236 1384.8344 1386.9588 1390.3234 1393.4960 1414.3916 1436.2150 1447.6017 1453.0191 1453.2844 1455.7255 1456.5201 1457.6507 1461.5536 1467.8408 1473.6721 1476.3779 1513.0669 1591.5610 1634.4232 1638.6685 1655.0411 2996.9579 2997.7991 3008.1480 3009.1765 3013.5598 3030.3882 3032.8056 3041.6215 3057.1868 3080.0253 3093.5745 3095.3922 3096.9049 3098.3485 3101.0185 3113.8553 3120.1335 3127.1370 3137.2108 3141.6913 3142.5491 1.0591 4.4563 5.0017 4.7002 7.0228 6.5581 4.4631 1.5356 3.9922 3.1378 3.4789 4.3414 5.2404 3.7245 2.4653 1.2882 3.5549 3.4881 1.1977 2.9894 3.7526 2.6632 4.2024 2.9197 4.4993 5.3763 3.8516 3.2446 2.8220 3.0558 3.3857 3.1651 2.8072 3.2517 3.3626 3.3466 4.4047 4.3623 4.9281 3.8543 6.5565 3.7540 3.6125 2.5772 3.1934 1.6229 2.9459 4.3743 3.6684 5.7963 2.4129 1.9912 1.7775 1.9089 2.0715 3.4851 3.3505 1.6652 1.7066 1.6390 1.9179 2.1160 2.2729 2.3233 2.7458 2.4375 2.0720 3.2741 2.7581 1.2918 1.3557 1.2255 1.4096 1.2672 1.2238 1.2832 1.3275 1.2700 1.2391 1.2608 1.2432 1.2396 2.0770 1.0983 1.1022 1.0589 1.0566 1.0613 1.0558 1.0470 1.0484 1.0596 1.0944 1.0617 1.0928 7.4490 9.2761 9.4680 8.9772 1.0389 1.0355 1.0379 1.0368 1.0609 1.0616 1.0604 1.0631 1.0818 1.1014 1.0937 1.0991 1.0969 1.1026 1.0947 1.1012 1.1063 1.1076 1.1018 1.1012 1.1022 0.0008 0.0013 0.0032 0.0039 0.0066 0.0107 0.0093 0.0040 0.0117 0.0104 0.0134 0.0221 0.0285 0.0291 0.0309 0.0185 0.0530 0.0890 0.0327 0.0977 0.1428 0.1231 0.2066 0.1566 0.2651 0.3448 0.2993 0.2963 0.2760 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