Gaussian 09 GINC-KIMIK2023 CBGUSER 000131734 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4692.inp" -scrdir="/scratch/" chk=000131734.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000131734 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 5 4 23 4 5 13 6 7 14 15 8 16 17 18 19 20 9 21 22 10 24 11 12 25 26 27 28 29 30 1.4218 1.4334 1.4296 0.9716 1.5098 1.4866 1.0812 1.5443 1.5345 1.0829 1.0819 1.535 1.0984 1.0985 1.0963 1.0958 1.0951 1.504 1.094 1.0961 1.3466 1.0891 1.5025 1.5052 1.0947 1.095 1.0947 1.0951 1.0919 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 4 4 5 2 2 2 3 3 6 1 1 3 3 14 4 4 4 8 8 16 4 4 4 18 18 19 6 6 6 9 9 21 8 8 10 9 9 11 10 10 10 25 25 26 10 10 10 28 28 29 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 23 4 13 5 13 13 3 6 7 6 7 7 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 10 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 108.5709 113.5994 118.7596 120.2774 114.6627 118.9366 109.0419 108.5027 107.8205 112.086 109.9724 109.3112 117.3145 117.8557 118.1015 119.8873 114.2334 114.4995 108.677 109.2771 108.2649 108.9389 106.9135 110.7615 110.9919 111.5959 106.5111 108.0158 108.7803 111.0385 111.6381 110.1933 110.9519 107.0764 105.7085 127.5751 114.7723 117.6505 125.0076 120.4936 114.4951 110.3704 111.6 110.4709 107.7957 108.7026 107.7938 109.8826 114.7074 109.784 107.8536 108.042 106.3226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 1 1 1 5 5 5 13 13 13 4 4 13 13 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 4 4 4 16 16 16 17 17 17 6 6 21 21 22 22 8 8 24 24 9 9 9 12 12 12 9 9 9 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 3 6 7 2 6 7 2 6 7 2 6 7 14 15 14 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 9 21 22 9 21 22 9 21 22 10 24 10 24 10 24 11 12 11 12 25 26 27 25 26 27 28 29 30 28 29 30 -52.2345 70.1058 -171.608 31.9679 -88.1881 149.9959 -34.724 -154.88 83.304 173.0773 52.9213 -68.8947 -152.7081 -5.1879 -1.6765 145.8437 -60.9136 60.2587 176.5903 59.5559 -179.2719 -62.9402 -178.2506 -57.0783 59.2533 59.3676 -58.7318 179.7515 -59.4131 -177.5125 60.9708 177.1335 59.0341 -62.4825 -179.0949 56.5199 -60.6253 59.5063 -64.8789 177.9759 -56.4155 179.1993 62.0541 -90.6925 88.7674 34.0807 -146.4594 148.9725 -31.5676 -179.9968 0.7413 0.5569 -178.7051 120.9004 1.0559 -118.8535 -59.7985 -179.6429 60.4476 -112.5493 9.1372 128.7591 68.1149 -170.1986 -50.5766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5499 LenP2D= 18600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.73D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00118 0.00250 0.00292 0.00319 0.00413 0.00747 0.01341 0.01436 0.01622 0.02442 0.03096 0.03320 0.03419 0.04170 0.04330 0.04635 0.04787 0.05454 0.05486 0.05713 0.06502 0.06720 0.06771 0.07073 0.07260 0.07334 0.08644 0.09206 0.12333 0.12674 0.12708 0.14292 0.15543 0.15910 0.15985 0.15993 0.15998 0.16004 0.16009 0.16022 0.16040 0.16112 0.16144 0.16218 0.16318 0.16710 0.17316 0.21678 0.22038 0.22534 0.23937 0.24499 0.25558 0.28416 0.28685 0.29141 0.29854 0.31008 0.31709 0.32054 0.32451 0.33694 0.33875 0.33901 0.34126 0.34161 0.34203 0.34237 0.34252 0.34263 0.34304 0.34334 0.34525 0.34748 0.35214 0.35333 0.35631 0.35768 0.35959 0.37166 0.41828 0.52955 0.57210 RFO step: Lambda=-8.92535761D-09. 1 2 3 0.00224150 0.00000241 0.00000000 0.00000149 0.00000002 0.00000002 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 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 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 2.87529 2.87286 2.79079 1.88552 2.90573 2.82249 2.07607 2.93959 2.90793 2.07056 2.07171 2.93555 2.09043 2.09795 2.08500 2.08525 2.08855 2.86414 2.08715 2.09495 2.57917 2.08369 2.87534 2.87045 2.09486 2.08640 2.09489 2.09474 2.08188 2.09430 1.85720 2.00046 1.97606 2.11635 2.01871 2.07195 1.89236 1.92940 1.85036 1.93065 1.92470 1.93441 1.99372 1.98833 2.08971 2.06956 2.03763 2.00322 1.88365 1.89905 1.89729 1.91033 1.86536 1.93132 1.90897 1.94038 1.88761 1.90150 1.89291 1.94948 1.90073 1.90819 1.93804 1.90546 1.85962 2.23747 1.99986 2.04580 2.10773 2.17648 1.99898 1.93789 1.95207 1.93845 1.88586 1.85927 1.88673 1.93089 1.97497 1.92806 1.88383 1.85909 1.88246 -0.69443 1.42465 -2.76095 0.55997 -1.55834 2.57874 -0.64840 -2.76672 1.37036 2.90800 0.78969 -1.35642 -2.70017 -0.00664 0.01437 2.70789 -1.00112 1.11718 3.13525 1.09516 -3.06972 -1.05165 -3.04757 -0.92927 1.08880 1.03081 -1.04694 -3.13685 -1.01416 -3.09191 1.10136 3.12512 1.04737 -1.04254 -3.06091 1.07545 -0.95004 1.11145 -1.03538 -3.06087 -0.92016 -3.06699 1.19071 -1.97922 1.15007 0.14623 -3.00766 2.19151 -0.96239 3.13875 -0.00582 0.00973 -3.13483 2.11749 0.00937 -2.10024 -1.02142 -3.12953 1.04403 -2.06070 0.05569 2.16825 1.07808 -3.08871 -0.97615 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 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 0.00000 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 -0.00001 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 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00004 0.00003 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00001 0.00018 -0.00014 -0.00004 -0.00008 0.00012 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00012 0.00010 0.00012 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00019 0.00012 0.00014 0.00020 0.00012 0.00015 0.00014 0.00006 0.00009 -0.00351 -0.00336 -0.00345 -0.00330 -0.00344 -0.00329 0.00019 0.00016 0.00004 0.00000 0.00041 0.00039 0.00039 0.00044 0.00043 0.00043 0.00109 0.00107 0.00110 0.00106 0.00103 0.00106 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00006 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00005 0.00006 0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00021 -0.00024 -0.00018 0.00014 0.00016 0.00014 0.00013 0.00015 0.00013 0.00013 0.00015 0.00013 0.00001 0.00010 -0.00001 0.00007 0.00026 0.00026 0.00024 0.00021 0.00020 0.00018 0.00020 0.00019 0.00017 -0.00031 -0.00031 -0.00032 -0.00026 -0.00027 -0.00028 -0.00025 -0.00026 -0.00027 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 -0.00005 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00008 -0.00001 0.00009 0.00013 0.00009 0.00002 0.00007 0.00003 0.00032 0.00033 0.00030 0.00039 0.00040 0.00036 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00003 0.00000 0.00002 0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00008 -0.00004 0.00003 0.00003 -0.00004 -0.00002 0.00004 0.00002 -0.00004 0.00008 0.00004 -0.00008 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00003 0.00005 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00004 -0.00006 0.00005 -0.00005 -0.00001 0.00017 -0.00013 -0.00004 -0.00009 0.00011 -0.00002 -0.00004 -0.00003 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00014 -0.00006 0.00006 0.00008 0.00007 0.00005 0.00007 0.00006 0.00005 0.00007 0.00006 0.00003 0.00010 0.00000 0.00007 0.00023 0.00024 0.00022 0.00017 0.00018 0.00016 0.00015 0.00016 0.00014 -0.00029 -0.00030 -0.00030 -0.00025 -0.00026 -0.00026 -0.00022 -0.00022 -0.00023 0.00018 0.00008 0.00010 0.00018 0.00008 0.00010 0.00015 0.00004 0.00007 -0.00355 -0.00339 -0.00344 -0.00328 -0.00346 -0.00330 0.00013 0.00016 -0.00003 0.00000 0.00049 0.00053 0.00049 0.00047 0.00050 0.00046 0.00142 0.00140 0.00139 0.00145 0.00143 0.00142 2.87529 2.87287 2.79078 1.88553 2.90576 2.82246 2.07608 2.93959 2.90794 2.07056 2.07172 2.93557 2.09042 2.09796 2.08500 2.08525 2.08855 2.86407 2.08713 2.09498 2.57918 2.08371 2.87539 2.87041 2.09487 2.08639 2.09488 2.09473 2.08188 2.09432 1.85721 2.00047 1.97608 2.11633 2.01865 2.07203 1.89231 1.92942 1.85040 1.93061 1.92468 1.93445 1.99374 1.98829 2.08979 2.06960 2.03755 2.00321 1.88364 1.89900 1.89730 1.91036 1.86536 1.93129 1.90902 1.94040 1.88761 1.90150 1.89287 1.94951 1.90077 1.90812 1.93808 1.90541 1.85961 2.23764 1.99973 2.04576 2.10764 2.17659 1.99895 1.93785 1.95204 1.93850 1.88587 1.85926 1.88675 1.93092 1.97496 1.92807 1.88381 1.85909 1.88244 -0.69451 1.42451 -2.76101 0.56004 -1.55826 2.57881 -0.64835 -2.76665 1.37042 2.90805 0.78976 -1.35636 -2.70014 -0.00654 0.01436 2.70796 -1.00089 1.11742 3.13547 1.09533 -3.06955 -1.05150 -3.04742 -0.92911 1.08894 1.03052 -1.04724 -3.13715 -1.01441 -3.09217 1.10110 3.12490 1.04715 -1.04277 -3.06072 1.07552 -0.94994 1.11163 -1.03531 -3.06077 -0.92000 -3.06694 1.19078 -1.98277 1.14668 0.14279 -3.01094 2.18805 -0.96568 3.13887 -0.00566 0.00970 -3.13483 2.11798 0.00990 -2.09976 -1.02095 -3.12904 1.04449 -2.05929 0.05709 2.16964 1.07953 -3.08728 -0.97473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.010292 0.002241 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.027774e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 3 5 4 23 4 5 13 6 7 14 15 8 16 17 18 19 20 9 21 22 10 24 11 12 25 26 27 28 29 30 1.5215 1.5203 1.4768 0.9978 1.5376 1.4936 1.0986 1.5556 1.5388 1.0957 1.0963 1.5534 1.1062 1.1102 1.1033 1.1035 1.1052 1.5156 1.1045 1.1086 1.3648 1.1026 1.5216 1.519 1.1086 1.1041 1.1086 1.1085 1.1017 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 4 4 5 2 2 2 3 3 6 1 1 3 3 14 4 4 4 8 8 16 4 4 4 18 18 19 6 6 6 9 9 21 8 8 10 9 9 11 10 10 10 25 25 26 10 10 10 28 28 29 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 23 4 13 5 13 13 3 6 7 6 7 7 14 15 14 15 15 8 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 10 24 24 11 12 12 25 26 27 26 27 27 28 29 30 29 30 30 106.4095 114.6178 113.2199 121.2579 115.6637 118.7141 108.4242 110.5462 106.0179 110.6178 110.2769 110.8334 114.2316 113.9231 119.7318 118.5772 116.7476 114.7759 107.925 108.8074 108.7067 109.4536 106.8772 110.6564 109.3759 111.1757 108.152 108.9477 108.4555 111.6967 108.9038 109.3311 111.0413 109.1749 106.5485 128.1974 114.5833 117.2158 120.7641 124.7029 114.5329 111.0326 111.8454 111.0651 108.052 106.5285 108.1017 110.6319 113.1573 110.4697 107.9357 106.5179 107.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 23 1 1 1 5 5 5 13 13 13 4 4 13 13 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 4 4 4 16 16 16 17 17 17 6 6 21 21 22 22 8 8 24 24 9 9 9 12 12 12 9 9 9 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 3 6 7 2 6 7 2 6 7 2 6 7 14 15 14 15 8 16 17 8 16 17 8 16 17 18 19 20 18 19 20 18 19 20 9 21 22 9 21 22 9 21 22 10 24 10 24 10 24 11 12 11 12 25 26 27 25 26 27 28 29 30 28 29 -39.788 81.6266 -158.191 32.0841 -89.2865 147.7507 -37.1507 -158.5213 78.5159 166.6163 45.2457 -77.7171 -154.7082 -0.3806 0.8231 155.1507 -57.3599 64.0098 179.6367 62.748 -175.8823 -60.2554 -174.613 -53.2432 62.3837 59.0609 -59.9853 -179.7284 -58.1072 -177.1535 63.1035 179.0561 60.0098 -59.7333 -175.377 61.6187 -54.4333 63.6812 -59.3231 -175.375 -52.7211 -175.7254 68.2226 -113.4012 65.894 8.3786 -172.3263 125.5642 -55.1406 179.8369 -0.3333 0.5577 -179.6126 121.3231 0.537 -120.3351 -58.5231 -179.3091 59.8187 -118.0697 3.1909 124.2317 61.7695 -176.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.648731 0.000000 1.421834 2.394100 0.000000 2.453580 1.429582 1.509833 0.000000 1.433402 2.837679 1.486624 2.598653 0.000000 3.271298 2.414490 2.533338 1.544292 3.884381 0.000000 3.716010 2.396062 2.493395 1.534506 3.323304 2.511350 0.000000 3.175676 2.981354 3.079348 2.589798 4.266847 1.534994 3.913926 0.000000 4.605511 4.356473 4.451753 3.906821 5.721274 2.505193 5.013768 1.504047 0.000000 5.708219 5.010101 5.583892 4.803063 6.804707 3.391334 5.794180 2.558395 1.346550 0.000000 7.097937 6.493109 6.939886 6.199904 8.214239 4.716654 7.085634 3.954616 2.528206 1.502450 0.000000 5.904721 4.646683 5.853224 4.838522 6.908846 3.676109 5.771755 3.029397 2.477081 1.505224 2.529503 0.000000 2.160996 3.364546 1.081203 2.193386 2.221362 2.788843 2.863698 3.367532 4.520109 5.756062 6.981771 6.269602 0.000000 2.156812 3.911815 2.213436 3.525984 1.082891 4.741573 4.062393 5.104432 6.498011 7.660510 9.020312 7.880727 2.520004 0.000000 2.162051 2.600310 2.232391 2.812676 1.081931 4.260909 3.329224 4.739117 6.233344 7.183089 8.645669 7.064099 3.121060 1.817971 0.000000 4.194415 2.653718 3.467207 2.162820 4.711514 1.098425 2.705330 2.149328 2.724902 3.183831 4.459896 3.171102 3.798327 5.632749 4.897480 0.000000 3.760379 3.360375 2.799371 2.170635 4.272748 1.098507 2.732465 2.158117 2.710827 3.710023 4.813159 4.318971 2.620865 4.953260 4.810952 1.765031 0.000000 3.846162 2.655910 2.744432 2.179249 3.067612 3.475971 1.096264 4.749973 5.972051 6.768855 8.107600 6.650464 3.228989 3.708742 2.828006 3.707158 3.754646 0.000000 4.555554 2.654185 3.453725 2.181795 4.275213 2.752998 1.095796 4.191596 5.121769 5.667761 6.908274 5.456852 3.868736 5.088262 4.129914 2.486828 3.075473 1.756524 0.000000 4.157183 3.361753 2.768865 2.188796 3.756411 2.789887 1.095064 4.239505 5.168967 6.037745 7.203960 6.248873 2.708491 4.286658 3.990785 3.090009 2.557332 1.773000 1.781172 0.000000 3.184929 2.674375 3.415227 2.842940 4.317725 2.188920 4.243453 1.093963 2.153052 2.784817 4.258746 2.757467 3.976685 5.250977 4.599633 2.536124 3.081105 4.943937 4.428828 4.801413 0.000000 2.629398 3.382032 2.760656 2.852452 3.867269 2.172386 4.257143 1.096117 2.105196 3.340677 4.593366 3.994438 2.897323 4.550878 4.534885 3.063978 2.507680 4.982743 4.771863 4.472170 1.745718 0.000000 2.233663 0.971641 2.501059 1.967878 2.826175 2.654040 3.243896 2.683531 4.106431 4.785292 6.286559 4.447012 3.494414 3.891482 2.711035 3.045611 3.644470 3.511386 3.577741 4.109696 2.143975 2.946639 0.000000 4.937975 5.113913 4.726122 4.429791 6.050251 3.045799 5.468985 2.195692 1.089108 2.088188 2.726929 3.457932 4.549232 6.689583 6.708479 3.441420 2.870922 6.442210 5.693546 5.422627 3.039029 2.349229 4.877135 0.000000 7.628816 7.071251 7.642301 6.940411 8.825799 5.526629 7.927543 4.577079 3.238286 2.144939 1.094704 2.793414 7.757789 9.647242 9.225781 5.281868 5.740432 8.909711 7.747336 8.129976 4.679044 5.160773 6.755008 3.490819 0.000000 7.221069 6.948078 7.027252 6.462824 8.351412 4.951783 7.345063 4.183385 2.679444 2.160447 1.094965 3.478597 6.908288 9.060590 8.903004 4.875098 4.833529 8.386501 7.284715 7.319505 4.691260 4.616471 6.734578 2.418967 1.769182 0.000000 7.745272 6.841446 7.433745 6.532953 8.751769 5.038343 7.218616 4.570347 3.228566 2.146166 1.094660 2.799863 7.472202 9.588026 9.121943 4.575920 5.084951 8.265497 6.896497 7.306728 4.891157 5.332521 6.770427 3.467803 1.779090 1.769126 0.000000 6.370197 5.262689 6.533270 5.626628 7.466113 4.570672 6.672104 3.684729 3.143516 2.141514 2.851865 1.095079 7.007748 8.436205 7.593928 4.167747 5.265901 7.486532 6.392714 7.211346 3.199957 4.513169 4.905847 4.063501 2.679560 3.831482 3.259740 0.000000 5.147324 3.637030 5.099985 4.008603 6.053963 3.085602 4.956230 2.618007 2.655767 2.198140 3.493690 1.091875 5.652144 7.069252 6.109121 2.565960 3.931943 5.752582 4.646105 5.566565 2.129738 3.636268 3.471503 3.737091 3.836911 4.335934 3.763137 1.767641 0.000000 6.741484 5.195295 6.526809 5.357133 7.626636 4.180838 6.048819 3.861341 3.234043 2.140935 2.718020 1.095970 6.916435 8.615777 7.721118 3.435300 4.732441 6.952458 5.554309 6.492154 3.693752 4.888552 5.163675 4.120997 3.039685 3.739484 2.540149 1.773068 1.750993 0.000000 1.9049305 0.4064853 0.3858019 -9.89575 -9.88727 -9.88575 -9.88205 -9.87961 -9.87875 -9.87553 -1.02460 -0.93929 -0.74172 -0.72006 -0.67893 -0.61987 -0.61303 -0.60966 -0.58898 -0.54969 -0.51778 -0.47627 -0.45772 -0.45470 -0.41813 -0.40746 -0.40143 -0.38277 -0.37710 -0.37066 -0.36318 -0.35312 -0.34152 -0.33820 -0.32558 -0.31561 -0.31186 -0.30971 -0.29279 -0.27788 -0.27572 -0.26051 -0.23134 -0.21674 -0.19381 0.00158 0.04161 0.05471 0.07485 0.08952 0.09733 0.10973 0.11443 0.12121 0.12532 0.13142 0.14120 0.14854 0.15882 0.16148 0.16704 0.17349 0.17932 0.18379 0.19391 0.19597 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-0.13673 -0.69738 0.09488 -0.02344 0.04409 0.85223 1.26772 1.01328 -0.55411 -0.15802 -0.27719 0.14298 -0.11846 -0.28854 0.19684 0.48844 0.53943 -0.33865 0.01854 0.15071 -0.03737 0.03322 -0.00281 -0.05167 0.04814 0.07414 0.05625 0.05689 -0.05042 -0.02079 -0.00049 0.01212 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13255 0.85908 0.96596 0.94212 1.02651 1.17169 1.18312 0.26423 0.35947 0.35974 1.13225 0.85952 0.93852 0.91532 1.32804 1.14607 1.00115 0.52389 0.34730 0.26358 1.17429 0.81400 0.76579 0.50622 0.89828 0.82055 0.90091 0.03819 0.06000 0.18141 1.17441 0.81394 0.74798 0.44052 0.90745 0.90325 0.72494 -0.00177 0.01325 -0.06453 1.17426 0.81424 0.76229 0.59148 0.82096 0.88249 0.94455 0.07754 0.14959 0.17233 1.17430 0.81409 0.72762 0.62912 0.86177 0.89475 0.91216 0.07419 0.15210 0.21152 1.17420 0.81423 0.72626 0.69511 0.92564 0.88400 0.92078 0.24120 0.16902 0.21015 1.17421 0.81415 0.72298 0.64624 0.88267 0.89718 0.91907 0.11166 0.15311 0.18657 1.17440 0.81401 0.74746 0.49536 0.89658 0.82510 0.88396 0.06607 0.23321 0.21733 1.17444 0.81409 0.75703 0.34681 0.90931 0.79981 0.85395 -0.08809 0.10538 -0.06937 1.17418 0.81430 0.72715 0.71173 0.89255 0.92800 0.92362 0.16592 0.23168 0.22535 1.17417 0.81428 0.72520 0.72083 0.93787 0.91151 0.89741 0.25493 0.20444 0.17451 0.52404 0.23140 0.52061 0.26603 0.51651 0.23974 0.51534 0.24857 0.51733 0.27916 0.51286 0.25311 0.51161 0.24920 0.51377 0.27747 0.51984 0.26777 0.51897 0.23672 0.49041 0.16013 0.52295 0.25138 0.51241 0.26746 0.51474 0.25514 0.51303 0.26707 0.51273 0.26299 0.51714 0.23370 0.51299 0.27026 -0.2693 -0.3350 -1.6910 1.7447 -65.7763 -79.6343 -73.1503 -1.1973 4.5350 0.6840 7.0773 -6.7806 -0.2967 -1.1973 4.5350 0.6840 -36.9978 -2.1060 0.4862 2.1040 5.5469 -3.1465 -4.7952 11.7774 -6.4425 -2.1393 -2984.7893 -542.8184 -345.9171 -48.9411 0.5600 -4.9006 -4.0617 -9.5652 8.0279 -632.4107 -588.2853 -155.2543 -5.3468 4.9320 -4.6725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748181 0.000000 1.521536 2.445559 0.000000 2.574606 1.476825 1.537645 0.000000 1.520253 2.909764 1.493598 2.641702 0.000000 3.372998 2.492653 2.543357 1.555563 3.923212 0.000000 3.832729 2.408967 2.524344 1.538813 3.328558 2.547623 0.000000 3.269331 3.036874 3.123003 2.618825 4.348597 1.553429 3.959860 0.000000 4.664534 4.461355 4.464919 3.948650 5.774793 2.539909 5.086168 1.515639 0.000000 5.777614 5.264923 5.692440 5.012344 6.937690 3.615440 6.096676 2.591965 1.364840 0.000000 7.121038 6.730832 6.970894 6.344585 8.280772 4.856126 7.318594 3.966286 2.510462 1.521565 0.000000 6.101690 5.182146 6.192544 5.350414 7.262212 4.190019 6.446818 3.167385 2.555514 1.518974 2.557684 0.000000 2.200021 3.434326 1.098611 2.243771 2.239302 2.762235 2.990281 3.339773 4.428413 5.755751 6.872549 6.503920 0.000000 2.208852 4.002023 2.248247 3.595968 1.095692 4.789683 4.117808 5.187053 6.533496 7.757034 9.032873 8.186723 2.564878 0.000000 2.205614 2.630709 2.235894 2.837766 1.096301 4.293895 3.317109 4.795224 6.287722 7.341537 8.759034 7.465786 3.165423 1.866454 0.000000 4.319569 2.752000 3.484524 2.168568 4.766876 1.106208 2.708185 2.176950 2.804692 3.543669 4.734574 3.924090 3.783795 5.695842 4.951342 0.000000 3.828492 3.440476 2.775164 2.183071 4.260144 1.110188 2.797664 2.189609 2.731470 3.930622 4.919583 4.819522 2.551861 4.945254 4.809705 1.780253 0.000000 3.933355 2.651161 2.762039 2.187041 3.045752 3.512517 1.103335 4.790647 6.039335 7.057220 8.335720 7.310882 3.361932 3.748638 2.788076 3.729396 3.807750 0.000000 4.658831 2.639606 3.479366 2.170777 4.289585 2.779714 1.103466 4.206558 5.191706 6.010895 7.203232 6.215686 3.978868 5.151715 4.125639 2.478617 3.158145 1.787057 0.000000 4.295653 3.391825 2.811245 2.195026 3.764857 2.805697 1.105213 4.291538 5.222852 6.319170 7.390293 6.895780 2.860705 4.346935 3.990424 3.046367 2.600262 1.797428 1.792005 0.000000 3.390354 2.714677 3.531584 2.872863 4.506746 2.178236 4.245505 1.104471 2.172342 2.760762 4.270150 2.760121 4.026838 5.448546 4.738632 2.491475 3.093882 4.959250 4.356753 4.814783 0.000000 2.582592 3.323035 2.738179 2.826142 3.846567 2.186843 4.276347 1.108601 2.151723 3.312417 4.566245 3.964450 2.838195 4.543922 4.469947 3.090898 2.573395 4.969889 4.766074 4.542078 1.773794 0.000000 2.159945 0.997774 2.436587 2.002278 2.721509 2.818359 3.240260 2.861113 4.343866 5.139483 6.637644 5.016636 3.442945 3.789310 2.546994 3.284045 3.770183 3.434120 3.600035 4.123256 2.403446 2.910969 0.000000 4.987954 5.119670 4.637181 4.322702 6.022286 2.898641 5.336030 2.214377 1.102639 2.110719 2.667539 3.527626 4.333479 6.648064 6.676039 3.293946 2.645517 6.318550 5.546049 5.245703 3.120557 2.523904 5.045356 0.000000 7.630269 7.411730 7.670033 7.140442 8.898957 5.716543 8.223807 4.626130 3.249499 2.180549 1.108554 2.826676 7.597167 9.631318 9.380999 5.662930 5.846805 9.203299 8.141095 8.349138 4.798776 5.093066 7.198453 3.453984 0.000000 7.172649 7.041469 6.917681 6.433551 8.285599 4.915560 7.350295 4.147732 2.634694 2.187314 1.104073 3.515843 6.646418 8.942180 8.875516 4.925551 4.734080 8.389353 7.334449 7.263499 4.701409 4.605263 6.970924 2.314910 1.790645 0.000000 7.868909 7.137457 7.595804 6.787578 8.936060 5.282198 7.599561 4.620738 3.244335 2.180968 1.108567 2.836987 7.537216 9.740754 9.338698 4.934611 5.355291 8.644103 7.331716 7.669344 4.851068 5.375632 7.165700 3.439915 1.776806 1.791219 0.000000 6.605686 5.952549 6.904260 6.209030 7.880454 5.116268 7.405158 3.902429 3.263195 2.173161 2.844670 1.108490 7.214878 8.767537 8.098526 4.964824 5.736908 8.224095 7.231676 7.875805 3.431415 4.498712 5.639401 4.157863 2.664041 3.847235 3.228862 0.000000 5.373588 4.262232 5.535394 4.650209 6.481214 3.730276 5.785416 2.765658 2.732076 2.199354 3.524103 1.101682 6.005490 7.454844 6.578016 3.489255 4.559468 6.554950 5.564552 6.373351 2.035629 3.572913 4.067964 3.822936 3.855573 4.369316 3.838468 1.787342 0.000000 6.960594 5.692089 6.903711 5.881794 8.008508 4.697488 6.786000 3.960541 3.293832 2.170928 2.797649 1.108254 7.228586 8.973297 8.138111 4.182190 5.299123 7.677994 6.383413 7.227633 3.573070 4.880340 5.680986 4.175047 3.139765 3.818704 2.623737 1.776382 1.786255 0.000000 1.7868283 0.3797297 0.3646509 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5454 LenP2D= 18363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.209880383816 -541.303194646785 -0.093314262968 -541.500110180828 -0.196915534043 -541.506929112936 -0.006818932107 -541.511241162522 -0.004312049587 -541.511472552662 -0.000231390140 -541.511484556300 -0.000012003638 -541.511486906844 -0.000002350544 -541.511598963473 -0.000112056629 -541.511599139443 -0.000000175971 -541.511599132262 0.000000007181 -541.511599234243 -0.000000101981 -541.511599237833 -0.000000003589 -541.511599237960 -0.000000000127 -541.511599237988 -0.000000000028 -541.511599237976 0.000000000013 -541.511599238 16 5.396282926088e+02 -2.740241226580e+03 9.202791591009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05932013e-01 -1.31797108e-01 -6.65271010e-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 8 8 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 0.029906812 0.059700627 0.029531181 -0.008473231 -0.024780020 0.019474494 -0.002767409 -0.031248592 -0.019447391 0.008426253 -0.016289871 -0.016766131 -0.032346597 -0.020029969 -0.009190808 -0.001618141 0.002415880 -0.003221004 -0.004129391 -0.001094626 0.005225295 0.002760749 0.006004317 -0.004579379 -0.000589811 0.008784667 -0.010087818 -0.002566919 -0.009098160 0.011061882 -0.005415277 0.004982678 -0.006291076 0.002293775 -0.003203431 0.002447279 0.002121485 0.007695292 -0.011293779 -0.005723756 0.008855675 -0.003990844 0.001284037 -0.005152278 0.009708243 0.000272299 -0.004996022 0.001595536 0.001172166 0.000043792 -0.006781855 -0.005626352 0.000816569 0.001913435 0.005115817 -0.002740541 0.001077512 0.001263491 0.000937590 -0.006084943 0.000066109 -0.002620531 0.007707615 -0.005788725 0.004995936 -0.001402664 0.002588923 0.017149671 0.007791510 0.001146891 0.004103222 -0.007709471 0.006857784 0.001514930 0.005099890 0.000580160 0.003548680 -0.005565879 0.005119919 -0.006834466 -0.000047715 0.005080760 0.001592921 0.007729577 -0.006728397 0.001284291 0.000600019 0.005716573 -0.006338230 0.001497288 0.059700627 0.011612922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.527066845955 -541.527295363827 -0.000228517872 -541.527293050648 0.000002313179 -541.527296443212 -0.000003392564 -541.527372936019 -0.000076492807 -541.527372893484 0.000000042535 -541.527373193088 -0.000000299603 -541.527373240259 -0.000000047171 -541.527373251829 -0.000000011570 -541.527373252030 -0.000000000201 -541.527373252055 -0.000000000025 -541.527373252068 -0.000000000013 -541.527373252 12 5.387625071724e+02 -2.705525080863e+03 9.035351375459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784842 -18.750800 -9.964421 -9.961383 -9.954379 -9.901278 -9.892867 -9.888457 -9.888264 -9.884381 -9.882123 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0.932335 0.960496 0.983218 1.004249 1.015250 1.029415 1.052173 1.060409 1.085330 1.102374 1.109092 1.109902 1.126181 1.148737 1.161021 1.176374 1.198779 1.239197 1.277991 1.311263 1.318767 1.343588 1.386717 1.454897 1.613253 1.727229 22.394363 22.435292 22.536836 22.601936 22.613238 22.638212 22.647458 22.661232 22.687499 22.756715 41.472619 41.549236 29.118650 29.117897 15.960827 15.956359 15.957101 15.958089 15.956883 15.955496 15.956968 15.956075 15.955485 15.957323 2.268801 2.548307 1.465576 1.543201 1.436473 1.949749 1.351531 1.433336 1.485882 1.449195 1.529908 1.323171 1.232189 1.363703 1.070473 1.220297 1.298383 0.999437 1.073606 1.272122 1.122302 1.409616 1.456049 1.003199 1.214289 1.174518 1.233415 1.513742 1.489381 1.387898 1.697236 1.841237 2.287616 2.205421 1.222840 1.473210 2.049350 2.063440 1.573209 1.131231 1.132974 1.303588 1.188894 1.208383 1.250848 1.051004 1.255567 0.961634 1.245232 1.068594 1.484105 1.188695 1.237571 1.123072 1.071498 1.114466 1.339480 1.403320 1.099712 1.130077 1.378484 1.320407 1.454431 1.518609 1.329581 1.357892 1.263782 1.343971 1.486159 1.837388 1.617912 1.893749 1.331426 1.163892 1.792342 1.843818 2.164807 2.169523 1.847500 1.799899 1.809578 1.712616 2.150670 2.293550 2.064877 1.634744 2.050395 1.988744 2.143827 1.983734 2.218002 2.263329 1.785248 2.928767 2.389838 1.847243 2.195758 2.118257 2.458677 2.765770 2.665468 2.915714 2.767884 3.018544 2.921747 2.974838 3.069634 3.139050 2.871600 3.009048 3.038707 2.679984 2.681560 2.731022 2.650044 2.671411 2.660506 2.602370 2.675526 2.634053 2.700256 2.668035 2.714160 2.652450 2.753392 2.868664 2.784384 2.779647 2.929794 2.868780 5.054191 5.067175 57.414054 57.410740 57.406036 57.394367 57.386099 57.401157 57.385380 57.398824 57.381420 57.393328 105.848520 105.846957 5.387625071724D+02 PT2515.800S 2017-07-16T03:43:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78484 -18.75080 -9.96442 -9.96138 -9.95438 -9.90128 -9.89287 -9.88846 -9.88826 -9.88438 -9.88212 -9.88210 -0.97175 -0.91839 -0.73473 -0.71721 -0.67437 -0.62132 -0.61631 -0.60953 -0.58169 -0.54439 -0.50715 -0.46758 -0.45667 -0.44879 -0.41160 -0.39976 -0.39070 -0.37625 -0.37343 -0.36625 -0.36428 -0.34374 -0.33757 -0.33215 -0.32513 -0.31660 -0.31015 -0.30551 -0.29508 -0.27989 -0.27735 -0.27148 -0.23067 -0.21586 -0.19345 -0.00172 0.01194 0.02875 0.06759 0.08279 0.09192 0.10517 0.11254 0.11552 0.12448 0.12710 0.13074 0.14221 0.14697 0.15328 0.16028 0.16394 0.17159 0.17368 0.18425 0.18949 0.19647 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0.51391 0.26280 0.51035 0.24307 0.51189 0.25767 0.51277 0.29734 0.50972 0.25953 0.50801 0.25334 0.50964 0.28509 0.51488 0.27185 0.51172 0.25054 0.47677 0.17235 0.51685 0.27092 0.50768 0.27693 0.51177 0.26170 0.50796 0.27672 0.50741 0.27287 0.51291 0.25416 0.50780 0.27469 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 O O 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 -0.312088 -0.472158 -0.139694 0.331993 -0.386146 -0.432091 -0.736949 -0.480157 -0.315215 0.373467 -0.785168 -0.793978 0.241829 0.223295 0.246577 0.230444 0.189897 0.230745 0.238647 0.205263 0.213271 0.237742 0.350874 0.212227 0.215381 0.226526 0.215313 0.219720 0.232925 0.217511 0.00000 -2.37630493e-01 -5.20865995e-02 -7.72314244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6040 -0.1324 -1.9630 2.0581 -64.3060 -80.6528 -72.9647 -1.9378 5.2061 0.2865 8.3352 -8.0116 -0.3236 -1.9378 5.2061 0.2865 -38.5673 4.1398 -1.3446 1.5582 12.0011 -1.8712 -3.6288 11.9877 -8.6283 -1.4297 -3160.0441 -536.6876 -398.2116 -80.8680 -20.2783 -26.9045 -21.1669 -46.7087 -15.6995 -662.8042 -634.3199 -166.8804 -12.2839 6.2712 -12.1119 0 -541.5273733 5.612E-9 7.689E-6 6.19701,-5.9564501,-0.2405599,-1.4406815,3.8705787,0.2130077 C01 [X(C10H18O2)] -0.2376305 -0.0520866 -0.7723142 @ 0.000003476 0.000002581 0.000003186 -0.000003954 0.000008485 -0.000006984 -0.000013483 0.000014693 -0.000002037 0.000004775 -0.000021616 0.000004868 0.000014195 -0.000005608 -0.000019239 -0.000012843 -0.000001799 -0.000005778 0.000002017 0.000000123 0.000002285 0.000019727 0.000003741 0.000005687 -0.000010656 0.000009661 0.000007173 -0.000009424 0.000003662 0.000028803 0.000010224 -0.000008945 -0.000012666 0.000006167 0.000023799 -0.000008774 0.000007684 -0.000007763 -0.000006078 -0.000007225 -0.000003764 0.000001742 -0.000004823 0.000004315 0.000002053 0.000000726 0.000002023 0.000001869 -0.000000865 -0.000003856 -0.000001478 0.000001974 -0.000000704 0.000002339 -0.000000681 -0.000002720 -0.000001592 0.000000682 -0.000005254 -0.000000015 -0.000003411 0.000002282 -0.000005940 0.000002256 -0.000000368 -0.000005135 -0.000000044 0.000004699 0.000000897 -0.000002249 -0.000009581 -0.000003225 -0.000002013 0.000000077 0.000004177 -0.000002777 -0.000000850 0.000003128 0.000001570 0.000003749 0.000002610 -0.000004300 -0.000001621 -0.000001654 0.000001135 -0.000002993 0.000001495 0.000002140 -0.000006448 0.000008282 152.1058 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131734 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14036.inp" -scrdir="/scratch/" chk=000131734-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 000131734 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000056 0.109818 0.031492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.876360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 721.7000760113 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748181 0.000000 1.521536 2.445559 0.000000 2.574605 1.476825 1.537645 0.000000 1.520252 2.909763 1.493598 2.641701 0.000000 3.372998 2.492653 2.543357 1.555563 3.923211 0.000000 3.832730 2.408967 2.524344 1.538814 3.328558 2.547623 0.000000 3.269332 3.036874 3.123003 2.618825 4.348597 1.553429 3.959860 0.000000 4.664534 4.461355 4.464918 3.948649 5.774793 2.539909 5.086168 1.515638 0.000000 5.777615 5.264922 5.692440 5.012343 6.937690 3.615440 6.096675 2.591964 1.364839 0.000000 7.121038 6.730831 6.970893 6.344585 8.280772 4.856126 7.318594 3.966286 2.510463 1.521566 0.000000 6.101690 5.182145 6.192543 5.350413 7.262211 4.190019 6.446817 3.167384 2.555514 1.518974 2.557685 0.000000 2.200021 3.434327 1.098611 2.243771 2.239302 2.762236 2.990282 3.339774 4.428413 5.755751 6.872550 6.503920 0.000000 2.208852 4.002024 2.248248 3.595968 1.095693 4.789683 4.117808 5.187053 6.533496 7.757034 9.032873 8.186723 2.564878 0.000000 2.205614 2.630709 2.235894 2.837766 1.096301 4.293895 3.317109 4.795224 6.287721 7.341537 8.759034 7.465785 3.165423 1.866454 0.000000 4.319569 2.752000 3.484524 2.168568 4.766875 1.106208 2.708184 2.176950 2.804692 3.543669 4.734574 3.924090 3.783795 5.695842 4.951342 0.000000 3.828492 3.440476 2.775163 2.183070 4.260144 1.110187 2.797663 2.189610 2.731470 3.930622 4.919583 4.819522 2.551861 4.945254 4.809705 1.780252 0.000000 3.933355 2.651161 2.762039 2.187041 3.045751 3.512517 1.103335 4.790647 6.039334 7.057219 8.335720 7.310882 3.361931 3.748638 2.788076 3.729395 3.807749 0.000000 4.658832 2.639607 3.479367 2.170777 4.289585 2.779715 1.103465 4.206559 5.191706 6.010895 7.203233 6.215686 3.978869 5.151715 4.125639 2.478617 3.158144 1.787057 0.000000 4.295653 3.391825 2.811245 2.195027 3.764856 2.805697 1.105213 4.291538 5.222852 6.319170 7.390293 6.895779 2.860705 4.346935 3.990423 3.046366 2.600261 1.797428 1.792005 0.000000 3.390354 2.714676 3.531584 2.872863 4.506745 2.178237 4.245505 1.104471 2.172342 2.760763 4.270150 2.760121 4.026838 5.448546 4.738631 2.491475 3.093882 4.959249 4.356754 4.814783 0.000000 2.582592 3.323035 2.738179 2.826141 3.846567 2.186843 4.276347 1.108601 2.151723 3.312417 4.566245 3.964449 2.838195 4.543922 4.469947 3.090898 2.573395 4.969888 4.766074 4.542078 1.773794 0.000000 2.159944 0.997774 2.436587 2.002277 2.721509 2.818359 3.240260 2.861113 4.343866 5.139483 6.637644 5.016635 3.442945 3.789310 2.546994 3.284045 3.770182 3.434120 3.600036 4.123255 2.403446 2.910968 0.000000 4.987954 5.119669 4.637180 4.322701 6.022285 2.898640 5.336029 2.214377 1.102639 2.110719 2.667539 3.527626 4.333479 6.648064 6.676038 3.293946 2.645517 6.318549 5.546048 5.245703 3.120557 2.523903 5.045355 0.000000 7.630270 7.411730 7.670033 7.140441 8.898956 5.716543 8.223807 4.626129 3.249499 2.180549 1.108554 2.826676 7.597167 9.631318 9.380999 5.662930 5.846805 9.203298 8.141095 8.349137 4.798776 5.093066 7.198452 3.453984 0.000000 7.172649 7.041469 6.917680 6.433551 8.285598 4.915560 7.350295 4.147731 2.634694 2.187314 1.104072 3.515843 6.646418 8.942180 8.875515 4.925551 4.734080 8.389352 7.334449 7.263499 4.701410 4.605264 6.970923 2.314910 1.790645 0.000000 7.868910 7.137456 7.595803 6.787577 8.936059 5.282198 7.599561 4.620737 3.244334 2.180968 1.108567 2.836987 7.537217 9.740754 9.338698 4.934610 5.355291 8.644103 7.331715 7.669344 4.851069 5.375632 7.165700 3.439915 1.776806 1.791218 0.000000 6.605686 5.952548 6.904259 6.209029 7.880454 5.116267 7.405157 3.902428 3.263195 2.173160 2.844670 1.108489 7.214879 8.767537 8.098526 4.964824 5.736908 8.224095 7.231677 7.875805 3.431415 4.498712 5.639401 4.157863 2.664040 3.847235 3.228861 0.000000 5.373588 4.262231 5.535393 4.650208 6.481213 3.730276 5.785416 2.765657 2.732076 2.199354 3.524104 1.101682 6.005490 7.454844 6.578015 3.489254 4.559468 6.554949 5.564552 6.373350 2.035628 3.572913 4.067964 3.822935 3.855573 4.369315 3.838467 1.787343 0.000000 6.960595 5.692089 6.903711 5.881794 8.008508 4.697488 6.785999 3.960540 3.293832 2.170928 2.797649 1.108255 7.228587 8.973297 8.138111 4.182191 5.299123 7.677993 6.383413 7.227633 3.573071 4.880340 5.680986 4.175047 3.139765 3.818704 2.623737 1.776382 1.786256 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:11,12,7,8,9,6,5,10,3,4,2,1/E:(1,2)/CRV:5.3,8.3/rA:30OOCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1s3;s4;s4;s6;s8;s9;s10;s10;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s2;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7868281 0.3797297 0.3646509 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= 5886 NPrTT= 29226 LenC2= 5454 LenP2D= 18363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.242311566153 -541.322786316826 -0.080474750673 -541.507814944992 -0.185028628166 -541.519313703318 -0.011498758326 -541.526041152516 -0.006727449198 -541.527129859810 -0.001088707294 -541.527150470211 -0.000020610401 -541.527152990600 -0.000002520389 -541.527310024306 -0.000157033706 -541.527310088067 -0.000000063761 -541.527310177273 -0.000000089206 -541.527310265790 -0.000000088517 -541.527310270038 -0.000000004247 -541.527310270092 -0.000000000055 -541.527310270103 -0.000000000011 -541.527310270093 0.000000000010 -541.527310270 16 5.387627460997e+02 -2.705525440484e+03 9.035353081026e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931999. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.62D+02 8.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 4.23D+01 1.88D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 6.49D-02 3.13D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 1.14D-05 2.86D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 5.61D-10 2.46D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 2.10D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.260 -3.716 96.052 -5.478 -1.353 101.015 217.801 -6.769 159.055 -18.276 -3.337 176.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1208.600S 2017-07-16T03:48:10.000+02:00 -18.78483 -18.75080 -9.96441 -9.96137 -9.95438 -9.90128 -9.89287 -9.88846 -9.88826 -9.88438 -9.88212 -9.88210 -0.97175 -0.91839 -0.73472 -0.71721 -0.67437 -0.62132 -0.61631 -0.60953 -0.58169 -0.54439 -0.50715 -0.46757 -0.45667 -0.44878 -0.41160 -0.39976 -0.39070 -0.37625 -0.37343 -0.36625 -0.36428 -0.34374 -0.33757 -0.33215 -0.32513 -0.31660 -0.31015 -0.30550 -0.29508 -0.27989 -0.27735 -0.27148 -0.23067 -0.21586 -0.19344 -0.00171 0.01194 0.02875 0.06758 0.08280 0.09192 0.10517 0.11254 0.11553 0.12448 0.12710 0.13074 0.14221 0.14697 0.15328 0.16028 0.16395 0.17160 0.17369 0.18425 0.18950 0.19648 0.20465 0.20951 0.21207 0.22025 0.23165 0.23553 0.24242 0.24436 0.25182 0.26712 0.27520 0.29428 0.30416 0.31224 0.32526 0.33484 0.33804 0.35130 0.36120 0.37251 0.37667 0.38495 0.39319 0.39818 0.40906 0.42145 0.42773 0.44608 0.46283 0.48151 0.49628 0.50728 0.50940 0.53976 0.54985 0.57248 0.62300 0.63799 0.66065 0.70716 0.75349 0.78072 0.79919 0.83629 0.84978 0.85142 0.87464 0.89144 0.92798 0.93234 0.96050 0.98322 1.00426 1.01525 1.02942 1.05218 1.06040 1.08534 1.10238 1.10910 1.10990 1.12618 1.14874 1.16103 1.17637 1.19878 1.23919 1.27801 1.31126 1.31876 1.34359 1.38672 1.45493 1.61326 1.72724 22.39437 22.43530 22.53684 22.60194 22.61324 22.63821 22.64746 22.66124 22.68750 22.75672 41.47263 41.54924 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 O O 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 -0.312103 -0.472189 -0.139598 0.332076 -0.386161 -0.431998 -0.736957 -0.480237 -0.315046 0.373375 -0.785107 -0.794006 0.241788 0.223298 0.246546 0.230433 0.189884 0.230741 0.238639 0.205249 0.213288 0.237697 0.350863 0.212211 0.215354 0.226501 0.215293 0.219722 0.232943 0.217500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.312103 -0.121326 0.102190 0.332076 0.083684 -0.011682 -0.062329 -0.029251 -0.102835 0.373375 -0.127958 -0.123841 0.00000 2.55525817e-01 2.51623215e-01 -7.26073605e-01 1.50259783e+02 -3.71639162e+00 9.60522347e+01 -5.47753147e+00 -1.35277933e+00 1.01015461e+02 -17.0659 -10.9651 -9.3911 -0.0006 -0.0005 -0.0002 12.8593 33.7009 71.1289 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 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