Gaussian 09 GINC-KIMIK2076 CBGUSER 000238674 EM64L-G09RevD.01 11-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 227.0890609999999 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13852.inp" -scrdir="/scratch/" chk=000238674.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238674 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 2 3 5 6 10 11 6 24 7 17 8 9 12 18 13 19 15 20 21 16 22 23 14 25 14 26 27 28 29 30 31 32 33 1.6408 1.6665 1.4731 1.8992 1.4591 1.4508 1.4239 0.9857 1.4931 1.1129 1.4043 1.4032 1.3968 1.0892 1.3974 1.0915 1.5178 1.1101 1.1057 1.5169 1.1062 1.1097 1.399 1.0888 1.3982 1.0893 1.0884 1.0945 1.0971 1.1012 1.0952 1.0978 1.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 1 1 1 4 4 7 6 6 8 7 7 12 7 7 13 2 2 2 15 15 20 3 3 3 16 16 22 8 8 14 9 9 14 12 12 13 10 10 10 28 28 29 11 11 11 31 31 32 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 5 6 6 10 11 24 4 7 17 7 17 17 8 9 9 12 18 18 13 19 19 15 20 21 20 21 21 16 22 23 22 23 23 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.2194 111.1769 109.3376 118.1888 94.4543 119.2635 117.8901 117.1881 110.7543 96.2128 109.0493 112.8267 115.4065 109.2856 112.9886 119.2986 120.8913 119.8088 119.9312 120.2118 119.8547 119.9402 120.0041 120.0393 103.5024 107.1526 110.6861 112.1714 112.035 110.9431 111.6039 109.9016 100.8411 112.6511 111.936 109.2785 120.2054 119.8405 119.954 120.2103 119.7426 120.0437 119.8999 120.0418 120.0567 111.7416 111.5824 110.3602 108.5103 108.1444 106.2899 111.3894 111.5531 112.2963 107.821 107.1242 106.3686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 6 2 5 6 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 24 24 24 1 1 4 4 17 17 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 10 10 10 11 11 11 4 7 17 4 7 17 4 7 17 15 20 21 16 22 23 1 7 17 8 9 8 9 8 9 12 18 12 18 13 19 13 19 14 25 14 25 14 26 14 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 27 13 27 12 27 12 27 -57.1005 175.8697 42.1187 -86.33 36.0427 162.772 35.8678 155.4824 -78.1035 140.483 -99.9024 26.5118 -93.5887 26.0259 152.44 162.2102 -79.0857 42.0053 -72.762 52.9626 168.2298 160.4455 45.9157 -82.7127 98.465 -81.1188 -154.6321 25.7842 -27.8563 152.5599 179.9172 -0.6287 -0.4945 178.9596 -179.7058 1.7653 0.7125 -177.8163 -0.0901 179.8021 -179.5461 0.346 -0.3473 -179.6807 178.1811 -1.1523 169.9518 -68.3592 49.5808 54.7776 176.4666 -65.5934 -70.7666 50.9224 168.8624 -167.5475 -47.0102 72.2943 68.2596 -171.2031 -51.8986 -55.3643 65.173 -175.5225 0.4572 179.9967 -179.4348 0.1047 -0.2379 -179.7774 179.0935 -0.446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8290 LenP2D= 26354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00225 0.00325 0.00443 0.00522 0.00738 0.00947 0.01689 0.02004 0.02070 0.02094 0.02112 0.02112 0.02119 0.02121 0.02174 0.02190 0.02546 0.04740 0.05336 0.05591 0.05693 0.05727 0.05733 0.05742 0.05816 0.05839 0.06473 0.06983 0.07876 0.09279 0.11032 0.11695 0.13371 0.13606 0.13872 0.14473 0.15778 0.15987 0.15995 0.15999 0.16000 0.16006 0.16034 0.16043 0.16098 0.16171 0.16211 0.17134 0.18633 0.20103 0.20515 0.21619 0.21985 0.22033 0.22123 0.22465 0.23109 0.24003 0.25342 0.26144 0.30635 0.30662 0.32647 0.32665 0.32797 0.33027 0.33049 0.33276 0.33579 0.33933 0.34017 0.34230 0.34313 0.34584 0.34647 0.34902 0.34925 0.34988 0.35091 0.35191 0.37426 0.38306 0.40327 0.41694 0.41765 0.43774 0.45256 0.45777 0.46128 0.47560 0.51909 0.54543 RFO step: Lambda=-1.62815780D-07. 1 2 3 0.00207207 0.00000237 0.00000000 0.00000188 0.00000056 0.00000056 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 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 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 3.28304 3.29258 3.01390 3.64534 2.82039 2.82383 2.76676 1.87460 2.86141 2.07917 2.67826 2.68617 2.66819 2.07228 2.66786 2.07245 2.88459 2.09156 2.09383 2.89244 2.09156 2.08490 2.67233 2.07010 2.67292 2.07014 2.07054 2.09028 2.08478 2.08427 2.09142 2.08579 2.08453 1.84027 1.90997 1.86610 2.03054 1.71875 2.07555 2.09221 2.07574 1.90884 1.89766 1.96748 1.82923 1.99108 1.83005 1.93653 2.08425 2.11307 2.08410 2.10225 2.08705 2.09388 2.09427 2.09455 2.09343 1.84998 1.89639 1.90766 1.94407 1.94751 1.91628 1.93597 1.91433 1.80731 1.94198 1.95626 1.90320 2.09398 2.09277 2.09644 2.10026 2.08889 2.09396 2.09144 2.09513 2.09660 1.92130 1.93205 1.92549 1.89702 1.89534 1.89184 1.91795 1.92936 1.92806 1.89126 1.89427 1.90215 -1.03074 3.05605 0.78641 -1.61330 0.50658 2.74533 0.73523 2.96097 -1.21415 2.63881 -1.41863 0.68943 -1.43646 0.78929 2.89735 3.04981 -1.14225 0.94862 -1.51637 0.63582 2.66524 1.40676 -0.80549 -2.92759 2.29919 -0.90653 -1.80852 1.26893 0.25364 -2.95209 3.07096 -0.06509 -0.00758 3.13957 -3.06485 0.12347 0.01262 -3.08226 -0.00301 3.14076 3.13301 -0.00641 -0.00713 -3.13501 3.08777 -0.04011 3.12528 -1.06018 1.03382 1.06561 -3.11984 -1.02585 -1.08283 1.01490 3.10889 -3.03961 -0.95289 1.15394 1.10737 -3.08910 -0.98226 -1.02891 1.05781 -3.11854 0.00859 -3.13984 -3.13519 -0.00043 -0.00352 -3.13826 3.12433 -0.01042 0.00013 0.00007 0.00000 0.00005 -0.00002 -0.00001 -0.00008 -0.00004 0.00001 -0.00001 0.00006 -0.00006 -0.00006 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 0.00038 -0.00006 0.00008 0.00009 0.00014 -0.00044 -0.00009 0.00011 0.00007 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00017 -0.00016 0.00013 -0.00020 0.00036 -0.00044 -0.00032 0.00037 -0.00007 -0.00006 -0.00020 0.00002 0.00042 -0.00011 -0.00022 0.00017 0.00004 -0.00002 0.00006 -0.00004 -0.00002 -0.00003 0.00007 -0.00007 -0.00011 0.00010 0.00008 -0.00005 0.00004 -0.00003 -0.00003 -0.00007 0.00001 0.00004 0.00007 0.00000 -0.00007 0.00007 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00001 0.00006 -0.00003 0.00003 -0.00003 -0.00005 -0.00003 0.00007 0.00001 0.00006 -0.00014 0.00003 0.00002 -0.00004 -0.00026 -0.00004 -0.00019 0.00019 0.00070 0.00063 0.00034 0.00058 0.00051 0.00022 0.00080 0.00074 0.00044 -0.00078 -0.00078 -0.00074 -0.00044 -0.00047 -0.00043 -0.00062 -0.00050 -0.00068 0.00114 0.00106 0.00101 0.00093 0.00150 0.00142 0.00001 -0.00004 0.00008 0.00003 -0.00013 -0.00054 -0.00022 -0.00063 0.00009 0.00009 0.00013 0.00014 0.00020 0.00010 0.00060 0.00050 -0.00010 -0.00001 -0.00005 0.00003 0.00011 0.00007 -0.00004 0.00004 0.00000 -0.00054 -0.00045 -0.00035 -0.00049 -0.00039 -0.00030 -0.00062 -0.00053 -0.00043 -0.00011 -0.00012 -0.00011 -0.00012 -0.00004 -0.00003 0.00007 0.00008 0.00005 0.00005 -0.00004 0.00030 -0.00008 -0.00010 0.00000 -0.00002 0.00002 -0.00009 0.00012 -0.00012 -0.00012 -0.00001 0.00007 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00008 0.00000 -0.00013 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00001 0.00007 0.00000 0.00010 -0.00007 -0.00004 -0.00003 0.00004 -0.00006 0.00001 -0.00002 0.00010 -0.00007 0.00002 -0.00018 0.00019 0.00000 -0.00003 -0.00007 0.00010 0.00000 0.00008 -0.00008 -0.00001 0.00001 0.00009 0.00003 -0.00002 -0.00009 -0.00014 0.00011 0.00007 0.00001 -0.00004 0.00000 0.00002 0.00005 -0.00007 0.00001 -0.00008 0.00007 0.00000 -0.00003 0.00003 0.00002 0.00004 -0.00004 0.00002 -0.00007 0.00003 0.00003 -0.00005 0.00004 -0.00002 0.00010 -0.00009 -0.00142 -0.00137 -0.00132 0.00035 0.00028 0.00027 0.00042 0.00051 0.00054 0.00038 0.00048 0.00050 0.00042 0.00051 0.00054 -0.00035 -0.00032 -0.00036 -0.00043 -0.00043 -0.00035 -0.00038 -0.00043 -0.00047 -0.00066 -0.00031 -0.00065 -0.00030 -0.00066 -0.00031 0.00028 0.00036 -0.00007 0.00001 -0.00038 -0.00019 -0.00004 0.00014 0.00017 -0.00008 0.00010 -0.00016 0.00005 0.00014 -0.00013 -0.00004 -0.00109 -0.00103 -0.00099 -0.00111 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0.00046 0.00112 0.00115 0.00088 0.00096 0.00099 0.00072 0.00122 0.00125 0.00098 -0.00113 -0.00109 -0.00110 -0.00087 -0.00090 -0.00078 -0.00100 -0.00094 -0.00115 0.00048 0.00074 0.00037 0.00063 0.00084 0.00111 0.00028 0.00032 0.00001 0.00005 -0.00052 -0.00073 -0.00027 -0.00048 0.00026 0.00001 0.00023 -0.00003 0.00025 0.00024 0.00047 0.00046 -0.00119 -0.00104 -0.00105 -0.00108 -0.00093 -0.00094 -0.00104 -0.00090 -0.00090 -0.00027 -0.00022 -0.00024 -0.00027 -0.00022 -0.00024 -0.00038 -0.00033 -0.00035 -0.00028 -0.00022 -0.00002 0.00004 0.00002 -0.00004 0.00003 -0.00002 3.28369 3.29301 3.01380 3.64573 2.82040 2.82387 2.76632 1.87449 2.86154 2.07915 2.67838 2.68602 2.66809 2.07225 2.66791 2.07246 2.88457 2.09156 2.09388 2.89243 2.09155 2.08490 2.67238 2.07010 2.67281 2.07014 2.07052 2.09028 2.08476 2.08427 2.09140 2.08577 2.08454 1.84018 1.90979 1.86601 2.03068 1.71865 2.07584 2.09173 2.07539 1.90925 1.89753 1.96743 1.82900 1.99121 1.83040 1.93645 2.08386 2.11344 2.08414 2.10220 2.08704 2.09393 2.09424 2.09459 2.09341 1.84990 1.89629 1.90785 1.94417 1.94744 1.91623 1.93580 1.91441 1.80731 1.94201 1.95626 1.90327 2.09400 2.09275 2.09644 2.10028 2.08885 2.09398 2.09144 2.09515 2.09658 1.92133 1.93215 1.92542 1.89706 1.89525 1.89182 1.91794 1.92938 1.92811 1.89129 1.89423 1.90210 -1.03214 3.05465 0.78483 -1.61299 0.50667 2.74579 0.73634 2.96211 -1.21328 2.63977 -1.41764 0.69015 -1.43523 0.79054 2.89834 3.04868 -1.14335 0.94752 -1.51724 0.63493 2.66445 1.40576 -0.80642 -2.92874 2.29967 -0.90579 -1.80816 1.26956 0.25449 -2.95098 3.07124 -0.06477 -0.00757 3.13961 -3.06536 0.12274 0.01235 -3.08274 -0.00275 3.14076 3.13324 -0.00643 -0.00688 -3.13477 3.08824 -0.03965 3.12409 -1.06122 1.03277 1.06453 -3.12077 -1.02679 -1.08387 1.01400 3.10799 -3.03988 -0.95311 1.15370 1.10711 -3.08931 -0.98250 -1.02929 1.05748 -3.11889 0.00831 -3.14007 -3.13521 -0.00040 -0.00349 -3.13830 3.12436 -0.01045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000022 0.009472 0.002072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623419e-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 1 1 1 1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 2 3 5 6 10 11 6 24 7 17 8 9 12 18 13 19 15 20 21 16 22 23 14 25 14 26 27 28 29 30 31 32 33 1.7373 1.7424 1.5949 1.929 1.4925 1.4943 1.4641 0.992 1.5142 1.1002 1.4173 1.4215 1.4119 1.0966 1.4118 1.0967 1.5265 1.1068 1.108 1.5306 1.1068 1.1033 1.4141 1.0954 1.4144 1.0955 1.0957 1.1061 1.1032 1.1029 1.1067 1.1038 1.1031 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 5 1 1 6 1 1 1 4 4 7 6 6 8 7 7 12 7 7 13 2 2 2 15 15 20 3 3 3 16 16 22 8 8 14 9 9 14 12 12 13 10 10 10 28 28 29 11 11 11 31 31 32 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 5 6 5 6 6 10 11 24 4 7 17 7 17 17 8 9 9 12 18 18 13 19 19 15 20 21 20 21 21 16 22 23 22 23 23 14 25 25 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 105.4395 109.433 106.9198 116.3415 98.4773 118.9202 119.8748 118.9311 109.3686 108.7277 112.7281 104.807 114.0807 104.854 110.955 119.4188 121.0701 119.4102 120.4501 119.5789 119.9702 119.9927 120.0086 119.9446 105.9959 108.6549 109.3008 111.3868 111.5844 109.7947 110.923 109.6833 103.5514 111.2674 112.0854 109.0452 119.9762 119.9067 120.1169 120.3358 119.6847 119.9749 119.8306 120.042 120.1262 110.0823 110.6982 110.3222 108.691 108.5951 108.3944 109.8904 110.5442 110.4699 108.3614 108.534 108.9854 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 5 6 2 5 6 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 24 24 24 1 1 4 4 17 17 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 11 11 11 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 10 10 10 11 11 11 4 7 17 4 7 17 4 7 17 15 20 21 16 22 23 1 7 17 8 9 8 9 8 9 12 18 12 18 13 19 13 19 14 25 14 25 14 26 14 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 27 13 27 12 27 12 -59.0571 175.0988 45.0582 -92.4353 29.0247 157.2956 42.1253 169.6509 -69.5659 151.1927 -81.2817 39.5015 -82.3028 45.2227 166.006 174.741 -65.4463 54.3518 -86.8816 36.43 152.7069 80.6015 -46.1511 -167.7386 131.7341 -51.9405 -103.6208 72.7046 14.5326 -169.142 175.9529 -3.7292 -0.4341 179.8838 -175.6027 7.0741 0.7229 -176.6003 -0.1727 179.9521 179.5082 -0.367 -0.4085 -179.623 176.9164 -2.298 179.0652 -60.7437 59.2333 61.0551 -178.7537 -58.7768 -62.0416 58.1496 178.1265 -174.1567 -54.5966 66.116 63.4477 -176.9922 -56.2795 -58.9519 60.6082 -178.6792 0.492 -179.8999 -179.6331 -0.0249 -0.2014 -179.8093 179.0107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.0890609999999 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640756 0.000000 1.666502 2.574253 0.000000 2.493956 2.755209 3.627282 0.000000 1.473107 2.570682 2.695662 3.402167 0.000000 1.899214 2.891853 2.622186 1.423896 2.917582 0.000000 2.772642 4.116913 3.448051 2.466018 3.167804 1.493131 0.000000 3.634700 5.110973 3.726541 3.713717 4.016047 2.500743 1.404305 0.000000 3.468926 4.681890 4.535253 2.879689 3.378149 2.519860 1.403182 2.429009 0.000000 2.657225 1.459112 3.032361 2.900306 3.903505 3.187712 4.644226 5.542934 5.404840 0.000000 2.662994 3.337150 1.450817 4.965115 3.129501 4.006694 4.639638 4.764131 5.605767 3.955149 0.000000 4.799600 6.338884 4.953361 4.859149 4.856595 3.785888 2.424963 1.396769 2.798797 6.884946 5.810949 0.000000 4.677943 6.001273 5.587459 4.257829 4.348951 3.798986 2.424673 2.798774 1.397432 6.775702 6.519487 2.421284 0.000000 5.235644 6.721260 5.765464 5.079379 5.002686 4.294366 2.801330 2.423739 2.423679 7.418580 6.612232 1.399035 1.398234 0.000000 3.875379 2.338144 4.185893 4.241797 4.882591 4.678542 6.109184 7.032953 6.766530 1.517804 4.744183 8.361989 8.141208 8.853410 0.000000 3.259549 4.331139 2.454902 5.620631 3.108441 4.530917 4.693992 4.619767 5.480833 5.213895 1.516928 5.357480 6.116689 6.065587 6.073024 0.000000 2.546683 3.325026 2.610765 2.076739 3.788131 1.112922 2.183120 2.677504 3.420858 3.182392 4.051165 4.053737 4.577273 4.830894 4.692547 4.766204 0.000000 3.749777 5.149069 3.369783 4.047822 4.386826 2.707246 2.167412 1.089170 3.417871 5.392804 4.378431 2.156822 3.887894 3.409234 6.869313 4.386586 2.464500 0.000000 3.447139 4.352583 4.810936 2.570487 3.277279 2.736514 2.166104 3.418632 1.091486 5.131223 5.877678 3.889946 2.161307 3.412301 6.368191 5.877666 3.760487 4.320992 0.000000 3.027978 2.077684 3.668288 2.264705 4.261860 2.952279 4.402780 5.414244 5.058956 1.110116 4.803568 6.731412 6.450429 7.175634 2.192671 5.950456 2.963309 5.368420 4.709156 0.000000 2.791654 2.119258 2.537155 3.302811 4.184413 3.171686 4.610219 5.254646 5.608074 1.105657 3.478344 6.637502 6.920808 7.364457 2.187559 4.846261 2.836628 4.896933 5.545105 1.825455 0.000000 2.850244 3.019335 2.102675 5.188413 3.202220 4.488937 5.280631 5.624604 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74224 1.22730 0.95394 1.02647 1.03093 0.21869 1.83088 1.83004 1.83425 0.16500 0.16541 0.16424 0.58114 0.56708 0.60941 0.27157 0.28588 0.14504 1.13233 0.85940 0.92889 0.96919 1.11533 1.22101 1.11249 0.37139 0.41867 0.36664 1.13231 0.85946 0.92751 0.94900 1.23605 1.05895 1.15713 0.46640 0.29196 0.44840 1.13228 0.85950 0.93855 0.90950 1.18749 0.97353 1.30662 0.42192 0.22326 0.50224 1.13251 0.85916 0.95454 1.00299 1.18210 1.16954 1.05380 0.46185 0.45652 0.33997 1.17431 0.81397 0.71758 0.79293 0.92509 0.73448 0.94554 0.11684 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0.51265 0.28270 0.51269 0.26453 0.50804 0.25135 0.51190 0.27596 0.51033 0.26406 0.50402 0.21626 -0.9015 0.2957 4.0200 4.1304 -90.4587 -92.9828 -107.3170 -2.3787 5.2584 0.3901 6.4608 3.9367 -10.3975 -2.3787 5.2584 0.3901 -88.5601 32.5174 -17.7276 -21.9744 -3.1818 -13.4111 -33.5489 15.3347 -3.7596 16.3153 -3602.0095 -1380.6541 -540.2897 -56.6175 111.5883 -167.0996 -26.0973 47.9127 -54.9347 -828.1983 -735.1346 -314.1542 -33.3705 -0.6014 -36.2946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0890609999999 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737310 0.000000 1.742360 2.768714 0.000000 2.770988 3.115129 4.016751 0.000000 1.594888 2.721331 2.836471 3.661185 0.000000 1.929031 2.947897 2.783513 1.464106 3.039812 0.000000 2.875933 4.289363 3.445094 2.499103 3.456328 1.514194 0.000000 4.043498 5.396999 4.143307 3.459965 4.774589 2.531732 1.417275 0.000000 3.306920 4.820624 4.133318 3.224358 3.190512 2.556355 1.421462 2.451081 0.000000 2.798008 1.492486 3.306188 3.324162 4.108999 3.310761 4.800474 5.640535 5.656014 0.000000 2.790663 3.643152 1.494305 5.394723 3.248341 4.185076 4.640622 5.318782 5.043541 4.347005 0.000000 5.199151 6.675341 5.256502 4.662372 5.645121 3.833896 2.455716 1.411945 2.830946 7.024323 6.239164 0.000000 4.649374 6.218153 5.249474 4.486012 4.389003 3.847034 2.453565 2.823223 1.411770 7.035382 6.008745 2.447533 0.000000 5.449761 7.026357 5.733897 5.081496 5.489233 4.348890 2.836767 2.447165 2.451708 7.630564 6.549835 1.414136 1.414448 0.000000 4.067548 2.411058 4.610463 4.521735 5.110122 4.757432 6.255565 7.142966 7.009301 1.526459 5.389920 8.524272 8.411445 9.087252 0.000000 3.528229 4.792198 2.491848 6.005950 3.495779 4.690523 4.657873 5.235792 4.756655 5.658035 1.530615 5.840713 5.419005 5.928856 6.787534 0.000000 2.452862 3.167852 2.712723 2.044523 3.853738 1.100248 2.166786 2.627542 3.460006 3.063348 4.202163 4.036427 4.618575 4.851009 4.564726 4.881970 0.000000 4.312975 5.450947 4.176324 3.616990 5.335543 2.727888 2.178434 1.096604 3.444161 5.406914 5.438233 2.177861 3.919821 3.440860 6.902132 5.566221 2.364907 0.000000 2.983909 4.386282 4.130330 3.237808 2.439053 2.776614 2.186915 3.445892 1.096691 5.438557 4.911831 3.926717 2.177500 3.443585 6.659725 4.693250 3.823380 4.351720 0.000000 3.067649 2.123515 3.764089 2.599839 4.424600 2.908289 4.411013 5.164810 5.363385 1.106808 5.023878 6.557762 6.712761 7.227001 2.187987 6.197767 2.608962 4.880004 5.258900 0.000000 2.991204 2.132691 2.864854 3.891660 4.440163 3.505949 4.890949 5.538485 5.878401 1.108007 3.850100 6.919474 7.193411 7.646423 2.191377 5.237985 2.992237 5.175447 5.798165 1.811991 0.000000 2.863244 3.347275 2.138249 5.605054 3.034400 4.593292 5.212129 6.084708 5.471531 4.236882 1.106806 7.044126 6.524553 7.242958 5.036760 2.190153 4.736427 6.259983 5.121485 5.058824 3.912496 0.000000 3.622212 4.220589 2.054942 6.047700 4.302462 4.826048 5.342774 5.822684 5.922669 4.606056 1.103282 6.764476 6.853019 7.236327 5.568772 2.197697 4.604136 5.758160 5.898902 5.330079 3.878282 1.799774 0.000000 3.078134 3.553949 4.531370 0.991994 3.528602 2.022624 2.609011 3.720690 2.882420 4.051355 5.794522 4.721818 4.089449 4.871836 5.135303 6.239757 2.873705 4.123126 2.720441 3.423816 4.707997 5.929080 6.571196 0.000000 6.126784 7.555543 5.997980 5.516089 6.673916 4.706198 3.446427 2.176223 3.926386 7.767126 6.957000 1.095448 3.441487 2.180452 9.275744 6.543240 4.716969 2.505940 5.022034 7.266101 7.569652 7.841399 7.357635 5.658229 0.000000 5.283324 6.828339 5.984115 5.254294 4.705237 4.726931 3.444717 3.918644 2.173693 7.786288 6.582093 3.440453 1.095471 2.179227 9.092746 5.856606 5.586890 5.015247 2.501994 7.515916 8.010701 6.993223 7.496876 4.708425 4.347347 0.000000 6.502759 8.101917 6.730679 6.139278 6.439328 5.444344 3.932448 3.440148 3.443944 8.724838 7.447345 2.179841 2.181026 1.095681 10.181732 6.682754 5.925950 4.346070 4.347393 8.318423 8.724701 8.157243 8.116359 5.880549 2.512331 2.511717 0.000000 4.936757 3.389577 5.301108 5.071266 6.110790 5.360916 6.869439 7.604813 7.759174 2.170975 6.134910 9.011254 9.140296 9.701075 1.106130 7.573032 4.983070 7.219737 7.513085 2.537835 2.547778 5.883861 6.164156 5.780872 9.674520 9.889319 10.795494 0.000000 4.297178 2.663500 4.643672 5.313989 5.181767 5.351326 6.794147 7.721216 7.464934 2.176599 5.122892 9.077415 8.860182 9.586625 1.103218 6.568232 5.192879 7.521228 7.045070 3.104225 2.530870 4.611037 5.234662 5.875000 9.847954 9.490844 10.671480 1.795198 0.000000 4.337951 2.645003 5.229545 4.458296 5.154674 4.975040 6.450695 7.451619 7.059085 2.171634 6.034076 8.798173 8.466911 9.248189 1.102946 7.335834 4.976891 7.315910 6.600550 2.525333 3.103299 5.594857 6.364122 4.909277 9.610271 9.069051 10.334419 1.793901 1.789277 0.000000 4.505594 5.611188 3.446560 7.073959 4.323807 5.782645 5.750712 6.294785 5.769116 6.484621 2.172624 6.816540 6.338645 6.842102 7.487755 1.106732 5.953450 6.613976 5.649355 7.123269 6.021982 2.552830 2.534225 7.290478 7.470747 6.674101 7.512255 8.274990 7.130425 8.059838 0.000000 3.918504 5.320452 2.712051 6.065815 4.108675 4.648056 4.388248 4.678636 4.614656 6.017743 2.178712 5.160149 5.105414 5.364086 7.279145 1.103752 4.720744 4.959591 4.804635 6.419886 5.505254 3.104983 2.553054 6.351461 5.739909 5.645047 6.062997 7.973975 7.173287 7.877575 1.792408 0.000000 3.271232 4.678109 2.801909 5.676389 2.800205 4.461034 4.297554 5.066798 4.096331 5.756672 2.177268 5.590776 4.733116 5.447245 6.887513 1.103085 4.896390 5.591517 3.883512 6.222991 5.540720 2.514111 3.108067 5.740907 6.412647 5.032389 6.189521 7.765375 6.728565 7.281176 1.793814 1.796457 0.000000 0.6772047 0.3067955 0.2519416 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= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8225 LenP2D= 25919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1069.93451764950 -1069.79621633273 0.138301316765 -1070.20417610453 -0.407959771796 -1070.40182087918 -0.197644774648 -1070.44099804374 -0.039177164564 -1070.44726522478 -0.006267181042 -1070.44771266805 -0.000447443271 -1070.44781381294 -0.000101144883 -1070.44782343673 -0.000009623795 -1070.44787310530 -0.000049668567 -1070.44787214363 0.000000961669 -1070.44787382247 -0.000001678838 -1070.44787393185 -0.000000109388 -1070.44787397125 -0.000000039393 -1070.44787397284 -0.000000001595 -1070.44787397318 -0.000000000341 -1070.44787397319 -0.000000000006 -1070.44787397320 -0.000000000010 -1070.44787397 18 1.067149367423e+03 -5.181354383686e+03 1.711241256029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54688833e-01 1.16325176e-01 1.58158612e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000458471 0.024811133 0.097537977 0.024402608 0.017576604 -0.010172309 0.000143174 -0.016192728 0.020237351 -0.006374002 0.038352380 -0.002857216 -0.045947173 -0.032949725 -0.114217537 0.005891336 -0.006537552 0.000302903 0.001626352 0.000206149 0.008159773 0.002137879 -0.002574815 0.004907279 0.003784474 0.007372753 -0.005718660 0.012267212 0.015519118 0.002388911 0.012499337 -0.016533529 0.013033223 -0.003089558 -0.008302682 0.005524861 -0.004722089 0.004920010 -0.006979729 -0.009625283 -0.002916647 -0.002329647 0.005988534 0.002644392 -0.001056074 -0.006892291 -0.003690523 -0.012299777 0.000224967 -0.009762226 -0.006943111 0.003314009 -0.001284681 0.003609473 0.001780771 0.001558588 -0.001431820 0.003653506 -0.004054943 0.002044491 -0.000493575 -0.000013927 0.001320062 0.001041262 -0.001369899 -0.001701446 0.002769636 -0.003781391 -0.007024583 -0.003441761 0.004295547 0.001391616 -0.001947628 -0.003423944 0.002573520 -0.002330124 0.001786656 -0.003062203 -0.004676105 -0.001496927 -0.000850588 0.003135777 0.003435999 0.005927009 0.001744738 -0.004901651 0.000690350 -0.002494332 0.002460895 -0.000312522 0.004753378 -0.006207790 0.000267343 -0.001805900 -0.000682856 0.005516317 0.002222399 0.001738211 0.001524763 0.114217537 0.017980907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1070.48642279226 -1070.48735275960 -0.000929967341 -1070.48733260474 0.000020154865 -1070.48735847168 -0.000025866938 -1070.48719830431 0.000160167365 -1070.48719777404 0.000000530276 -1070.48719890093 -0.000001126890 -1070.48719892286 -0.000000021938 -1070.48719904369 -0.000000120829 -1070.48719904728 -0.000000003584 -1070.48719904761 -0.000000000337 -1070.48719904765 -0.000000000039 -1070.48719904764 0.000000000017 -1070.48719905 13 1.065835474670e+03 -5.088158199929e+03 1.665430659972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.477921 -18.789511 -18.782314 -18.778448 -18.734551 -9.987753 -9.953036 -9.950527 -9.933168 -9.920863 -9.919218 -9.918728 -9.917274 -9.916133 -9.888561 -9.883352 -6.449391 -4.666508 -4.665851 -4.663690 -0.961480 -0.947584 -0.915626 -0.866531 -0.790924 -0.716057 -0.689858 -0.687010 -0.679606 -0.642298 -0.578708 -0.560789 -0.559057 -0.548701 -0.514576 -0.490358 -0.456813 -0.450472 -0.438349 -0.432993 -0.419026 -0.408005 -0.396976 -0.391783 -0.384996 -0.374612 -0.365269 -0.353178 -0.345029 -0.339415 -0.335167 -0.328920 -0.320541 -0.318910 -0.313460 -0.302871 -0.294266 -0.285657 -0.264838 -0.245238 -0.242477 -0.238202 -0.233589 -0.225687 -0.218313 -0.063598 -0.050771 -0.028636 0.002327 0.032331 0.050513 0.054575 0.077138 0.084278 0.092302 0.094089 0.099219 0.109834 0.122762 0.124122 0.129293 0.133453 0.136853 0.151926 0.156169 0.165372 0.169792 0.172894 0.175797 0.177949 0.187835 0.191561 0.194039 0.203905 0.206123 0.215525 0.228580 0.244862 0.259980 0.264206 0.270770 0.276056 0.284505 0.290090 0.292029 0.300115 0.305235 0.307806 0.321543 0.323816 0.333993 0.339167 0.353457 0.354846 0.367180 0.376450 0.387588 0.389423 0.393283 0.415130 0.419979 0.423352 0.429329 0.442048 0.453408 0.470252 0.473896 0.477125 0.503339 0.536792 0.575818 0.583251 0.603085 0.611457 0.617269 0.641271 0.647663 0.676369 0.686044 0.703459 0.739087 0.755285 0.770812 0.792717 0.814282 0.828326 0.834498 0.862037 0.871808 0.888776 0.897335 0.904376 0.914721 0.934445 0.939801 0.972598 0.976558 0.995837 1.012092 1.014927 1.027583 1.045263 1.060221 1.077101 1.083244 1.087365 1.101679 1.102857 1.119403 1.142199 1.167388 1.180456 1.238916 1.263405 1.285375 1.309757 1.328110 1.484308 1.532112 1.576060 1.653320 1.733992 4.686699 4.747276 4.810353 6.281395 22.307742 22.477919 22.493140 22.516212 22.542179 22.604024 22.621267 22.625756 22.649578 22.671533 22.765472 41.460483 41.474811 41.503247 41.546380 166.648035 106.132630 29.118141 29.118141 29.117689 29.119096 15.957265 15.960794 15.960195 15.954903 15.954796 15.955964 15.956005 15.955686 15.954477 15.956572 15.956829 15.605870 14.672104 14.669608 14.674185 2.474087 2.551895 2.650030 2.813952 1.517873 1.662321 1.583481 1.608993 1.564988 1.713651 1.761644 1.437024 1.526709 1.539646 1.848020 1.245127 1.495885 1.470568 1.466001 1.348128 1.065264 1.299070 1.466329 1.400157 1.263103 1.520110 1.513802 1.556015 1.339398 1.252895 1.557180 1.279810 1.293038 1.328846 1.391678 1.815587 1.871158 1.968291 2.199957 2.111717 1.937723 1.277528 1.606080 2.285806 2.286221 1.688577 1.402273 3.115361 2.110380 2.316398 1.996668 1.941516 1.886543 1.666932 1.259093 1.388786 1.427675 1.482624 1.242991 1.262681 1.378233 1.216642 1.388601 2.038329 1.208084 1.089116 1.245696 1.237447 1.388591 1.133470 1.241590 1.197629 1.262637 1.398574 1.406214 1.250323 1.135514 1.383070 1.191949 1.316335 1.396905 1.434644 1.442076 1.430022 1.530114 1.448162 1.639579 1.502394 1.574638 1.623194 1.767797 1.625102 1.795404 1.746545 2.387940 1.681524 1.628359 1.914138 1.746055 2.228417 2.055889 2.102205 2.431772 1.634773 2.312856 1.951204 2.471366 2.033444 2.121641 2.420837 2.221540 2.304313 2.327484 3.162980 2.314429 2.517215 1.883492 2.458020 2.296131 2.766423 2.519907 2.680679 2.675492 2.586405 2.743446 2.723262 2.651230 2.894280 2.972486 3.017037 2.900813 2.934035 3.010979 2.813138 2.947354 2.993663 2.948229 2.855357 2.760437 2.823334 2.947310 2.954079 2.948067 2.537326 2.595271 2.630576 2.706186 2.699780 2.818513 2.712504 2.702225 2.634190 2.871609 2.813397 2.674606 2.847290 2.754826 2.986251 4.855724 5.010320 5.034680 5.221167 11.493129 11.462205 11.505272 25.470862 57.408722 57.405239 57.404851 57.410708 57.406169 57.400568 57.382180 57.382222 57.387384 57.396187 57.381223 105.849864 105.849964 105.848378 105.844191 431.465398 1.065835474670D+03 PT7603.300S 2018-01-11T06:53:22.000+01:00 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 31 32 33 P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.350497 -0.495338 -0.527177 -0.454888 -0.612976 -0.548013 0.444528 -0.408242 -0.365897 -0.204725 -0.255612 -0.222812 -0.223238 -0.238019 -0.690972 -0.676306 0.278694 0.247856 0.266541 0.245201 0.214929 0.216913 0.214599 0.358282 0.232051 0.233394 0.235209 0.204650 0.222782 0.240609 0.212143 0.225612 0.279725 0.00000 -9.98775 -9.95304 -9.95053 -9.93317 -9.92086 -9.91922 -9.91873 -9.91727 -9.91613 -9.88856 -9.88335 -6.44939 -4.66651 -4.66585 -4.66369 -0.96148 -0.94758 -0.91563 -0.86653 -0.79092 -0.71606 -0.68986 -0.68701 -0.67961 -0.64230 -0.57871 -0.56079 -0.55906 -0.54870 -0.51458 -0.49036 -0.45681 -0.45047 -0.43835 -0.43299 -0.41903 -0.40800 -0.39698 -0.39178 -0.38500 -0.37461 -0.36527 -0.35318 -0.34503 -0.33942 -0.33517 -0.32892 -0.32054 -0.31891 -0.31346 -0.30287 -0.29427 -0.28566 -0.26484 -0.24524 -0.24248 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74233 1.22718 0.95559 1.02530 1.04413 0.32154 1.82885 1.82729 1.83201 0.16561 0.16639 0.16420 0.54984 0.52384 0.59374 0.31583 0.31428 0.12264 1.13248 0.85931 0.94094 0.96663 1.09785 1.21662 1.07121 0.40307 0.45457 0.35068 1.13245 0.85938 0.93735 0.95320 1.26001 0.99210 1.14081 0.49795 0.29649 0.45974 1.13238 0.85943 0.94866 0.91084 1.27469 0.98290 1.17166 0.46914 0.26780 0.37774 1.13271 0.85906 0.96367 1.01459 1.17796 1.18028 0.95624 0.49751 0.49599 0.35494 1.17440 0.81396 0.71089 0.87513 0.90123 0.72155 0.94389 0.14662 0.06420 0.30764 1.17437 0.81399 0.75362 0.37580 0.86047 0.81032 0.92290 -0.15657 0.15967 -0.23757 1.17441 0.81403 0.75471 0.55885 0.90493 0.77561 0.92553 0.10781 0.21761 0.18449 1.17439 0.81401 0.75301 0.56331 0.91076 0.76883 0.93182 0.05338 0.24960 0.13155 1.17444 0.81425 0.74852 0.61232 0.90035 0.94224 0.72984 0.07321 0.15218 0.07409 1.17447 0.81425 0.75161 0.59570 0.89707 0.76104 0.90330 0.12043 0.06586 0.15631 1.17442 0.81415 0.75605 0.52327 0.90082 0.77651 0.92717 0.04730 0.22793 0.07591 1.17442 0.81412 0.75593 0.53172 0.90082 0.76979 0.93288 0.03680 0.20805 0.11578 1.17443 0.81416 0.75736 0.53369 0.92052 0.77017 0.90706 0.15545 0.22172 -0.02291 1.17423 0.81435 0.72684 0.68205 0.87304 0.91930 0.92338 0.13907 0.21126 0.20367 1.17424 0.81441 0.72860 0.67189 0.88812 0.90457 0.92478 0.15395 0.17877 0.20839 0.51207 0.18975 0.51536 0.24974 0.50840 0.19871 0.51377 0.24609 0.51438 0.26979 0.51377 0.26172 0.51558 0.26413 0.48130 0.15527 0.51553 0.25275 0.51523 0.25126 0.51541 0.25138 0.50718 0.28881 0.50871 0.26192 0.50799 0.25629 0.50706 0.28619 0.50850 0.26627 0.50644 0.23457 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 P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.279397 -0.493374 -0.529491 -0.395248 -0.632968 -0.659514 0.523005 -0.417978 -0.350655 -0.221442 -0.240053 -0.223514 -0.240308 -0.231648 -0.667187 -0.647720 0.298185 0.234906 0.292897 0.240140 0.215837 0.224506 0.220296 0.363427 0.231720 0.233511 0.233212 0.204003 0.229372 0.235715 0.206751 0.225228 0.258989 0.00000 -4.54230601e-01 -4.51924993e-01 1.15975191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1545 -1.1487 2.9478 3.3678 -89.2897 -99.3068 -105.5039 -0.9873 6.7870 -0.1573 8.7438 -1.2733 -7.4704 -0.9873 6.7870 -0.1573 -99.1149 9.2980 -3.7822 -9.3968 -10.9249 5.3876 -47.1835 3.5231 -26.9428 19.2783 -3635.2189 -1457.8285 -751.5368 -120.3542 128.5624 -282.4167 -162.8387 90.2870 -159.3712 -875.4353 -737.2237 -386.7944 -32.4595 24.6879 -57.7105 0 -1070.487199 6.616E-9 4.105E-5 6.5007653,-0.9466928,-5.5540724,-0.7340502,5.0459759,-0.116971 C01 [X(C11H17O4P1)] -0.4542306 -0.451925 1.1597519 @ -0.000108005 -0.000019983 -0.000062713 0.000172465 0.000066067 -0.000015950 -0.000007113 -0.000087227 0.000047001 -0.000022353 -0.000081924 -0.000066289 0.000009429 0.000023418 -0.000001126 -0.000024039 0.000081347 0.000126566 -0.000021590 0.000026300 -0.000157333 -0.000057904 -0.000045374 0.000075608 0.000046879 -0.000001089 0.000057635 -0.000047895 0.000009492 -0.000007189 0.000033028 0.000017859 -0.000015030 0.000064653 0.000031965 0.000020679 -0.000062039 -0.000026322 0.000050453 0.000012014 0.000009607 -0.000078624 -0.000003488 -0.000021245 0.000005924 0.000009127 -0.000000052 0.000010805 -0.000009474 -0.000015419 -0.000016232 -0.000002923 0.000005285 -0.000013472 -0.000005899 0.000012709 -0.000003421 -0.000004963 -0.000002021 0.000007312 0.000001368 -0.000006830 0.000013097 -0.000002863 -0.000001669 0.000001161 -0.000003271 0.000000902 0.000006252 0.000033736 0.000003849 0.000035332 -0.000003924 -0.000002264 -0.000008062 0.000011445 -0.000002243 -0.000008808 0.000007434 0.000001664 -0.000005064 -0.000005639 0.000007555 -0.000001089 0.000002285 0.000003922 0.000007925 0.000001189 -0.000003178 0.000005699 -0.000001268 0.000010357 -0.000000078 -0.000000958 0.000004502 -0.000008041 -0.000009445 0.000000039 -0.000002926 227.0890609999999 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000238674 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.0890609999999 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14032.inp" -scrdir="/scratch/" chk=000238674-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000238674 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 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000077 0.078370 0.030142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.132599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.4048351940 202 464 202 65 65 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 33 33 33 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 0 227.0890609999999 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.737310 0.000000 1.742360 2.768713 0.000000 2.770987 3.115129 4.016751 0.000000 1.594889 2.721331 2.836472 3.661184 0.000000 1.929031 2.947897 2.783512 1.464106 3.039812 0.000000 2.875934 4.289363 3.445095 2.499102 3.456328 1.514194 0.000000 4.043499 5.396999 4.143308 3.459965 4.774590 2.531732 1.417276 0.000000 3.306919 4.820623 4.133318 3.224357 3.190511 2.556355 1.421461 2.451081 0.000000 2.798008 1.492486 3.306188 3.324162 4.108999 3.310761 4.800474 5.640535 5.656014 0.000000 2.790663 3.643151 1.494304 5.394723 3.248341 4.185075 4.640622 5.318782 5.043541 4.347004 0.000000 5.199152 6.675341 5.256502 4.662372 5.645121 3.833896 2.455716 1.411945 2.830946 7.024323 6.239164 0.000000 4.649374 6.218153 5.249474 4.486012 4.389002 3.847035 2.453565 2.823223 1.411770 7.035382 6.008745 2.447533 0.000000 5.449761 7.026358 5.733898 5.081496 5.489233 4.348891 2.836768 2.447165 2.451709 7.630565 6.549836 1.414136 1.414449 0.000000 4.067548 2.411058 4.610464 4.521735 5.110123 4.757432 6.255565 7.142967 7.009301 1.526458 5.389920 8.524272 8.411445 9.087253 0.000000 3.528229 4.792198 2.491849 6.005950 3.495780 4.690523 4.657874 5.235793 4.756655 5.658035 1.530615 5.840713 5.419005 5.928857 6.787534 0.000000 2.452863 3.167852 2.712723 2.044523 3.853739 1.100248 2.166786 2.627542 3.460005 3.063349 4.202162 4.036427 4.618574 4.851009 4.564726 4.881970 0.000000 4.312976 5.450947 4.176324 3.616990 5.335543 2.727888 2.178434 1.096604 3.444161 5.406914 5.438233 2.177862 3.919821 3.440860 6.902132 5.566221 2.364907 0.000000 2.983909 4.386281 4.130330 3.237808 2.439052 2.776614 2.186914 3.445892 1.096691 5.438557 4.911831 3.926717 2.177500 3.443585 6.659725 4.693249 3.823380 4.351720 0.000000 3.067649 2.123515 3.764089 2.599838 4.424601 2.908289 4.411013 5.164810 5.363385 1.106808 5.023877 6.557762 6.712761 7.227001 2.187987 6.197768 2.608962 4.880003 5.258900 0.000000 2.991205 2.132691 2.864854 3.891660 4.440164 3.505948 4.890949 5.538485 5.878400 1.108006 3.850100 6.919475 7.193410 7.646424 2.191377 5.237986 2.992237 5.175447 5.798164 1.811990 0.000000 2.863244 3.347274 2.138249 5.605053 3.034401 4.593292 5.212130 6.084709 5.471531 4.236882 1.106807 7.044127 6.524553 7.242958 5.036760 2.190153 4.736427 6.259983 5.121485 5.058825 3.912497 0.000000 3.622212 4.220588 2.054941 6.047699 4.302462 4.826047 5.342774 5.822685 5.922669 4.606055 1.103281 6.764476 6.853019 7.236327 5.568772 2.197697 4.604136 5.758160 5.898901 5.330079 3.878283 1.799774 0.000000 3.078133 3.553949 4.531371 0.991995 3.528602 2.022625 2.609010 3.720690 2.882419 4.051355 5.794522 4.721818 4.089448 4.871836 5.135303 6.239757 2.873705 4.123126 2.720440 3.423816 4.707997 5.929080 6.571196 0.000000 6.126785 7.555544 5.997981 5.516089 6.673917 4.706199 3.446428 2.176223 3.926387 7.767127 6.957000 1.095449 3.441487 2.180453 9.275744 6.543241 4.716970 2.505940 5.022034 7.266102 7.569652 7.841400 7.357635 5.658229 0.000000 5.283325 6.828340 5.984116 5.254294 4.705237 4.726932 3.444717 3.918644 2.173694 7.786289 6.582093 3.440453 1.095472 2.179227 9.092747 5.856606 5.586891 5.015247 2.501995 7.515917 8.010702 6.993223 7.496876 4.708425 4.347348 0.000000 6.502759 8.101917 6.730679 6.139278 6.439327 5.444345 3.932448 3.440148 3.443944 8.724838 7.447345 2.179841 2.181026 1.095680 10.181732 6.682754 5.925950 4.346070 4.347393 8.318423 8.724701 8.157244 8.116358 5.880549 2.512331 2.511717 0.000000 4.936757 3.389577 5.301108 5.071266 6.110791 5.360915 6.869439 7.604813 7.759174 2.170974 6.134909 9.011254 9.140296 9.701075 1.106129 7.573033 4.983070 7.219737 7.513085 2.537835 2.547778 5.883861 6.164156 5.780872 9.674521 9.889320 10.795494 0.000000 4.297178 2.663500 4.643672 5.313989 5.181768 5.351326 6.794147 7.721216 7.464933 2.176598 5.122892 9.077415 8.860182 9.586625 1.103219 6.568232 5.192880 7.521228 7.045070 3.104226 2.530871 4.611037 5.234662 5.875000 9.847955 9.490844 10.671480 1.795199 0.000000 4.337951 2.645003 5.229545 4.458295 5.154674 4.975039 6.450694 7.451619 7.059084 2.171633 6.034075 8.798173 8.466910 9.248189 1.102946 7.335833 4.976890 7.315909 6.600549 2.525333 3.103298 5.594856 6.364121 4.909277 9.610272 9.069051 10.334419 1.793900 1.789277 0.000000 4.505594 5.611187 3.446560 7.073958 4.323807 5.782645 5.750712 6.294786 5.769115 6.484621 2.172624 6.816540 6.338645 6.842101 7.487755 1.106732 5.953449 6.613976 5.649355 7.123269 6.021983 2.552830 2.534224 7.290478 7.470747 6.674101 7.512255 8.274990 7.130425 8.059837 0.000000 3.918505 5.320451 2.712051 6.065814 4.108676 4.648056 4.388249 4.678637 4.614656 6.017743 2.178712 5.160149 5.105415 5.364086 7.279145 1.103752 4.720744 4.959592 4.804635 6.419886 5.505254 3.104983 2.553053 6.351461 5.739910 5.645047 6.062997 7.973975 7.173286 7.877575 1.792408 0.000000 3.271232 4.678109 2.801909 5.676389 2.800205 4.461034 4.297554 5.066800 4.096332 5.756672 2.177268 5.590777 4.733117 5.447245 6.887513 1.103085 4.896390 5.591518 3.883512 6.222991 5.540721 2.514111 3.108066 5.740907 6.412648 5.032389 6.189522 7.765375 6.728564 7.281175 1.793814 1.796457 0.000000 C11H17O4P 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 0 227.0890609999999 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,7,6,4,5,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,16.4/rA:33P4OOOO1CC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s6;s8;s9;s10;s10;s11;s11;s4;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6772047 0.3067955 0.2519416 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= 9045 NPrTT= 44937 LenC2= 8225 LenP2D= 25919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.06D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1069.97153644654 -1069.62814510739 0.343391339150 -1070.11827321264 -0.490128105255 -1070.39825587875 -0.279982666104 -1070.47239891865 -0.074143039898 -1070.48570795356 -0.013309034910 -1070.48694970435 -0.001241750799 -1070.48731952632 -0.000369821962 -1070.48735573640 -0.000036210087 -1070.48735980342 -0.000004067014 -1070.48721018262 0.000149620795 -1070.48720917161 0.000001011012 -1070.48721100399 -0.000001832377 -1070.48721129646 -0.000000292468 -1070.48721135932 -0.000000062866 -1070.48721136278 -0.000000003459 -1070.48721136328 -0.000000000502 -1070.48721136334 -0.000000000060 -1070.48721136336 -0.000000000020 -1070.48721136 19 1.065835505137e+03 -5.088158110959e+03 1.665430559265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.90D-15 1.00D-09 XBig12= 2.92D+02 8.57D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.90D-15 1.00D-09 XBig12= 6.90D+01 1.68D+00. 99 vectors produced by pass 2 Test12= 8.90D-15 1.00D-09 XBig12= 3.03D-01 6.09D-02. 99 vectors produced by pass 3 Test12= 8.90D-15 1.00D-09 XBig12= 5.47D-05 8.67D-04. 63 vectors produced by pass 4 Test12= 8.90D-15 1.00D-09 XBig12= 1.37D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 8.90D-15 1.00D-09 XBig12= 1.94D-12 9.30D-08. 2 vectors produced by pass 6 Test12= 8.90D-15 1.00D-09 XBig12= 6.58D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 468 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.292 -11.877 130.322 -2.158 6.679 138.292 314.907 -28.647 205.677 -3.510 28.266 304.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.800S 2018-01-11T07:01:36.000+01:00 -76.47792 -18.78952 -18.78230 -18.77845 -18.73455 -9.98777 -9.95303 -9.95053 -9.93316 -9.92086 -9.91922 -9.91873 -9.91728 -9.91613 -9.88856 -9.88335 -6.44939 -4.66651 -4.66585 -4.66369 -0.96148 -0.94758 -0.91562 -0.86653 -0.79092 -0.71606 -0.68986 -0.68701 -0.67961 -0.64231 -0.57871 -0.56079 -0.55906 -0.54870 -0.51458 -0.49036 -0.45682 -0.45047 -0.43835 -0.43300 -0.41903 -0.40800 -0.39698 -0.39179 -0.38500 -0.37461 -0.36527 -0.35318 -0.34503 -0.33942 -0.33517 -0.32892 -0.32054 -0.31891 -0.31346 -0.30288 -0.29426 -0.28566 -0.26484 -0.24523 -0.24248 -0.23821 -0.23359 -0.22569 -0.21831 -0.06360 -0.05077 -0.02863 0.00232 0.03232 0.05051 0.05459 0.07714 0.08428 0.09231 0.09409 0.09922 0.10984 0.12277 0.12412 0.12929 0.13345 0.13685 0.15193 0.15617 0.16540 0.16979 0.17290 0.17580 0.17795 0.18783 0.19156 0.19404 0.20390 0.20612 0.21553 0.22860 0.24487 0.26000 0.26422 0.27076 0.27605 0.28450 0.29009 0.29202 0.30010 0.30523 0.30779 0.32156 0.32381 0.33397 0.33913 0.35344 0.35484 0.36718 0.37648 0.38760 0.38943 0.39327 0.41511 0.41994 0.42332 0.42932 0.44207 0.45338 0.47025 0.47390 0.47714 0.50334 0.53675 0.57582 0.58322 0.60305 0.61143 0.61727 0.64127 0.64763 0.67637 0.68599 0.70344 0.73907 0.75531 0.77082 0.79271 0.81430 0.82833 0.83449 0.86204 0.87182 0.88879 0.89734 0.90437 0.91471 0.93445 0.93981 0.97257 0.97656 0.99587 1.01208 1.01493 1.02759 1.04527 1.06020 1.07710 1.08324 1.08737 1.10166 1.10286 1.11940 1.14220 1.16739 1.18046 1.23891 1.26341 1.28539 1.30977 1.32808 1.48427 1.53214 1.57607 1.65331 1.73402 4.68672 4.74727 4.81038 6.28140 22.30774 22.47792 22.49313 22.51621 22.54218 22.60402 22.62126 22.62575 22.64958 22.67153 22.76547 41.46049 41.47481 41.50325 41.54638 166.64804 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 P O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.279501 -0.493405 -0.529475 -0.395217 -0.633011 -0.659679 0.522918 -0.418006 -0.350526 -0.221433 -0.240233 -0.223508 -0.240338 -0.231611 -0.667193 -0.647636 0.298277 0.234877 0.292929 0.240148 0.215828 0.224535 0.220348 0.363428 0.231720 0.233532 0.233189 0.204011 0.229381 0.235717 0.206753 0.225202 0.258978 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 P O O O O C C C C C C C C C C C 1.279501 -0.493405 -0.529475 -0.031789 -0.633011 -0.361402 0.522918 -0.183129 -0.057598 0.234543 0.204651 0.008212 -0.006806 0.001578 0.001916 0.043296 0.00000 -5.67661994e-01 -7.88636516e-02 -1.19478044e+00 1.99292378e+02 -1.18768972e+01 1.30322315e+02 -2.15806527e+00 6.67889252e+00 1.38291975e+02 -11.3664 -4.7239 -0.0017 -0.0016 -0.0012 5.9974 14.0606 22.4257 36.5750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2056 21.3881 36.1883 52.0430 63.7730 88.0474 99.6047 104.5267 122.4413 164.0276 179.1550 191.5570 223.8311 237.1407 244.4227 256.9563 271.2249 311.2003 338.7192 351.0211 392.9789 401.9198 428.9040 468.5250 527.3212 591.6028 610.5401 632.8947 661.7814 701.2165 706.3380 770.3221 803.2845 820.3691 825.5894 853.5562 867.9429 878.6610 926.5305 950.5291 977.2741 990.3074 1000.3873 1013.0416 1017.6345 1028.4370 1033.9226 1083.7280 1095.8698 1105.2127 1133.3541 1146.7338 1174.6663 1193.9866 1198.3524 1204.3092 1251.5343 1264.1482 1270.0344 1333.1487 1351.5561 1359.5891 1362.7023 1385.0623 1390.8981 1393.2761 1441.9945 1457.5038 1459.6609 1468.7740 1480.7069 1482.9564 1486.3041 1491.6638 1590.9466 1611.3783 2978.5771 2987.9073 2993.9115 3003.2428 3044.1775 3074.3494 3084.2879 3086.5935 3090.6131 3109.6655 3111.9473 3124.0704 3126.4617 3137.5797 3150.7297 3166.4431 3553.9950 3.8553 3.6634 3.7845 3.3352 2.9978 2.9790 2.2127 3.8262 5.2424 5.0900 2.9799 3.7723 2.0078 2.9376 1.9901 1.6014 3.4301 2.1051 4.6410 2.4464 3.9793 2.8249 4.4015 6.7132 3.8674 5.3163 6.2558 6.1723 5.6142 2.2182 3.1806 2.1318 1.1215 3.1462 1.1396 1.2492 3.5231 3.8616 1.5523 4.8005 1.5310 3.8743 1.3905 3.0024 3.4850 2.3379 5.3627 1.6264 2.1538 2.2108 1.4093 1.5438 1.0607 1.2239 1.4843 1.2995 1.7939 1.1515 1.1174 1.2707 1.2192 1.2274 1.2213 6.2391 1.2317 1.2421 2.1534 1.0398 1.0409 1.0746 1.0486 2.2028 1.0569 1.0897 5.9030 5.9336 1.0551 1.0365 1.0370 1.0611 1.1080 1.1042 1.0971 1.0861 1.0980 1.1019 1.1032 1.0862 1.0890 1.0917 1.0960 1.1015 1.0663 0.0004 0.0010 0.0029 0.0053 0.0072 0.0136 0.0129 0.0246 0.0463 0.0807 0.0564 0.0816 0.0593 0.0973 0.0700 0.0623 0.1487 0.1201 0.3137 0.1776 0.3621 0.2689 0.4771 0.8682 0.6336 1.0963 1.3739 1.4567 1.4487 0.6426 0.9350 0.7453 0.4264 1.2476 0.4576 0.5362 1.5637 1.7566 0.7851 2.5554 0.8615 2.2386 0.8199 1.8154 2.1264 1.4569 3.3776 1.1254 1.5240 1.5911 1.0666 1.1961 0.8623 1.0280 1.2558 1.1105 1.6555 1.0842 1.0619 1.3306 1.3122 1.3368 1.3362 7.0520 1.4039 1.4206 2.6382 1.3014 1.3067 1.3659 1.3546 2.8542 1.3756 1.4286 8.8030 9.0774 5.5154 5.4521 5.4764 5.6390 6.0498 6.1490 6.1489 6.0965 6.1792 6.2778 6.2944 6.2459 6.2718 6.3322 6.4105 6.5071 7.9354 1.0926 0.4830 0.5103 0.6339 0.4430 3.6234 1.8413 2.4432 1.1196 7.9617 19.0067 2.2112 18.3347 8.3001 4.1450 7.2828 6.6004 41.2426 7.7743 112.9040 9.7084 0.0403 24.1010 37.8256 16.6677 85.0314 0.3391 39.0019 81.0410 50.9738 68.9050 60.1378 5.1527 6.9876 6.2652 2.4456 135.5361 131.4022 25.5374 99.5371 2.7121 0.1611 1.9963 168.4836 172.0016 0.1032 23.9520 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