Gaussian 09 GINC-KIMIK2122 CBGUSER 000118263 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.17790639999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22311.inp" -scrdir="/scratch/" chk=000118263.chk nprocshared=8 mem=21GB #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 000118263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 19 19 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 1 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 9 9 9 10 10 10 11 11 12 12 12 13 13 3 5 6 9 4 7 8 10 11 12 14 11 13 15 16 17 13 18 19 20 21 1.5863 1.4477 1.4478 1.7681 1.5862 1.4477 1.4477 1.7698 1.5334 1.5297 1.0957 1.5238 1.5206 1.0947 1.0955 1.0965 1.5241 1.096 1.0947 1.0969 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 1 1 11 11 12 2 2 2 11 11 13 9 9 9 10 10 16 9 9 9 13 13 18 10 10 10 12 12 20 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 9 6 9 9 7 8 10 8 10 10 11 12 14 12 14 14 11 13 15 13 15 15 10 16 17 16 17 17 13 18 19 18 19 19 12 20 21 20 21 21 105.5791 105.581 105.5957 122.0239 108.4431 108.4395 105.585 105.5856 105.5917 122.0306 108.4337 108.4351 111.4023 111.6511 105.8986 106.706 111.1233 110.1267 111.7454 112.0661 106.0147 103.7259 112.1068 111.3354 105.6873 111.2649 111.4745 112.9484 108.9476 106.5824 105.2601 109.8469 114.0788 109.7348 111.2272 106.692 104.1288 109.7039 113.9468 109.3884 111.756 107.8428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 2 2 2 13 13 13 15 15 15 2 2 2 11 11 11 15 15 15 9 9 9 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 12 14 11 12 14 11 12 14 11 13 15 11 13 15 11 13 15 10 16 17 10 16 17 10 16 17 13 18 19 13 18 19 13 18 19 9 16 17 9 16 17 9 16 17 12 20 21 12 20 21 12 20 21 10 20 21 10 20 21 10 20 21 -171.9678 -52.7735 67.0948 -59.1988 59.9956 179.8638 75.2626 -165.5431 -45.6748 71.2971 -172.769 -51.1152 -175.9332 -59.9993 61.6544 -41.4739 74.46 -163.8862 132.9795 -104.0726 14.7561 10.881 133.8289 -107.3424 -109.1911 13.7568 132.5855 -109.0246 132.9031 13.1828 12.9169 -105.1553 135.1244 133.6286 15.5564 -104.1639 90.4197 -31.451 -149.6827 -30.4957 -152.3664 89.4019 -150.7246 87.4047 -30.8269 -82.0459 160.9686 39.9599 38.6532 -78.3322 160.6591 159.4039 42.4185 -78.5902 -31.8909 85.3134 -155.3337 86.2568 -156.5388 -37.1859 -155.9228 -38.7184 80.6345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4763 LenP2D= 15795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.94D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00108 0.00172 0.00465 0.01890 0.02189 0.03368 0.03915 0.04221 0.04981 0.05094 0.05202 0.05438 0.05739 0.06107 0.06354 0.06693 0.06979 0.07085 0.07370 0.07553 0.07600 0.09115 0.09786 0.10528 0.10903 0.11979 0.13348 0.14447 0.15106 0.17246 0.18939 0.21665 0.22832 0.24519 0.25322 0.26019 0.26211 0.27578 0.28661 0.29948 0.31337 0.31898 0.33232 0.34114 0.34133 0.34197 0.34295 0.34319 0.34418 0.34535 0.35165 0.38573 0.49830 0.95709 0.96926 0.97068 RFO step: Lambda=-5.10363440D-08. 1 2 0.00068961 0.00000036 0.00000034 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.51560 3.03636 3.04188 3.83525 3.51451 3.03647 3.04209 3.83839 2.90274 2.89196 2.07686 2.90367 2.89188 2.07681 2.09295 2.09238 2.92634 2.09464 2.08441 2.09445 2.08452 1.86949 1.86374 1.65138 2.10117 1.96085 1.95564 1.86939 1.86336 1.65316 2.10131 1.96063 1.95484 1.86457 1.85987 1.72989 1.89282 2.03809 2.05314 1.86301 1.85997 1.72973 1.89441 2.03826 2.05259 1.83000 1.91872 1.97043 1.96682 1.92174 1.85861 1.81853 1.87892 1.97764 1.93479 1.98136 1.87106 1.81898 1.87889 1.97691 1.93515 1.98115 1.87123 1.95108 -2.31134 -0.17266 -2.40117 -0.38040 1.75828 0.02774 2.04852 -2.09599 1.97199 -2.28931 -0.15128 -2.37959 -0.35770 1.78033 0.04844 2.07033 -2.07483 1.81256 -2.35218 -0.27963 -0.18608 1.93238 -2.27826 -2.55501 -0.43656 1.63599 -1.54187 2.68591 0.62002 0.45984 -1.59557 2.62173 2.82117 0.76576 -1.30012 1.83198 -0.25457 -2.32683 -0.16674 -2.25328 1.95764 -2.53671 1.65994 -0.41233 -1.55313 2.67403 0.60838 0.44757 -1.60845 2.60908 2.81032 0.75430 -1.31135 -0.54675 1.47015 -2.70551 1.46977 -2.79651 -0.68899 -2.70624 -0.68934 1.41819 -0.00001 0.00002 -0.00003 -0.00007 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00009 -0.00004 0.00000 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00007 0.00005 0.00004 -0.00038 -0.00029 0.00007 0.00003 -0.00013 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00011 -0.00002 -0.00025 0.00006 -0.00002 0.00007 -0.00003 0.00009 0.00002 -0.00007 0.00007 -0.00005 0.00006 -0.00006 -0.00003 -0.00007 -0.00003 0.00011 -0.00001 -0.00010 0.00000 -0.00002 0.00008 0.00002 -0.00001 -0.00008 0.00003 -0.00006 0.00007 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00006 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00032 -0.00039 -0.00030 -0.00032 -0.00040 -0.00031 -0.00019 -0.00027 -0.00018 0.00051 0.00044 0.00042 0.00050 0.00043 0.00041 0.00042 0.00035 0.00033 -0.00043 -0.00055 -0.00052 -0.00037 -0.00049 -0.00046 -0.00044 -0.00056 -0.00053 0.00037 0.00038 0.00044 0.00038 0.00039 0.00045 0.00038 0.00039 0.00045 0.00009 0.00023 0.00015 0.00022 0.00036 0.00028 0.00013 0.00027 0.00020 0.00007 0.00008 0.00011 0.00000 0.00001 0.00004 0.00013 0.00013 0.00017 -0.00024 -0.00024 -0.00024 -0.00025 -0.00025 -0.00025 -0.00029 -0.00029 -0.00028 0.00009 -0.00003 -0.00006 -0.00013 0.00003 -0.00003 -0.00004 0.00012 0.00006 0.00002 -0.00002 -0.00008 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00006 0.00007 -0.00026 -0.00014 -0.00001 0.00025 0.00000 -0.00003 -0.00011 -0.00005 0.00007 0.00009 0.00005 0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00010 0.00007 -0.00002 -0.00001 -0.00007 0.00012 0.00000 0.00014 0.00006 -0.00004 -0.00014 -0.00002 -0.00005 -0.00002 0.00004 -0.00004 0.00007 0.00000 0.00001 0.00001 0.00006 -0.00009 -0.00001 0.00002 -0.00107 -0.00104 -0.00107 -0.00113 -0.00111 -0.00114 -0.00108 -0.00106 -0.00109 -0.00003 -0.00005 0.00010 -0.00006 -0.00008 0.00007 0.00004 0.00002 0.00017 -0.00005 -0.00002 0.00009 -0.00013 -0.00011 0.00000 -0.00003 -0.00001 0.00010 0.00008 0.00016 0.00015 0.00015 0.00024 0.00023 0.00007 0.00016 0.00015 0.00009 -0.00006 0.00009 0.00006 -0.00009 0.00006 -0.00004 -0.00019 -0.00004 0.00012 0.00022 0.00015 0.00005 0.00014 0.00008 0.00005 0.00014 0.00008 -0.00012 -0.00014 -0.00019 -0.00019 -0.00022 -0.00026 -0.00018 -0.00020 -0.00025 0.00017 0.00002 -0.00002 -0.00051 -0.00027 0.00004 -0.00001 -0.00001 0.00006 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00008 0.00002 -0.00001 0.00002 -0.00002 0.00016 0.00004 -0.00051 -0.00008 -0.00004 0.00032 -0.00004 0.00005 -0.00009 -0.00012 0.00014 0.00004 0.00011 0.00001 -0.00004 -0.00009 -0.00003 0.00007 -0.00010 -0.00003 -0.00002 -0.00003 0.00001 0.00014 -0.00001 0.00006 0.00009 -0.00010 -0.00007 0.00003 -0.00007 -0.00002 0.00006 -0.00004 0.00013 -0.00006 -0.00003 0.00003 0.00005 -0.00009 0.00005 -0.00001 -0.00139 -0.00144 -0.00138 -0.00146 -0.00151 -0.00144 -0.00128 -0.00133 -0.00126 0.00049 0.00039 0.00052 0.00044 0.00035 0.00048 0.00046 0.00036 0.00049 -0.00048 -0.00058 -0.00044 -0.00050 -0.00060 -0.00046 -0.00047 -0.00057 -0.00043 0.00044 0.00054 0.00059 0.00054 0.00063 0.00068 0.00045 0.00055 0.00060 0.00018 0.00017 0.00024 0.00028 0.00027 0.00034 0.00010 0.00009 0.00016 0.00020 0.00030 0.00027 0.00005 0.00015 0.00012 0.00017 0.00028 0.00024 -0.00036 -0.00039 -0.00043 -0.00044 -0.00047 -0.00051 -0.00046 -0.00049 -0.00053 3.51577 3.03638 3.04186 3.83473 3.51425 3.03651 3.04208 3.83837 2.90280 2.89194 2.07683 2.90362 2.89190 2.07680 2.09295 2.09237 2.92626 2.09467 2.08440 2.09447 2.08450 1.86965 1.86378 1.65087 2.10109 1.96081 1.95595 1.86936 1.86341 1.65307 2.10120 1.96077 1.95488 1.86469 1.85988 1.72985 1.89273 2.03805 2.05322 1.86290 1.85993 1.72971 1.89438 2.03827 2.05273 1.82998 1.91878 1.97052 1.96672 1.92168 1.85865 1.81846 1.87890 1.97770 1.93475 1.98149 1.87100 1.81895 1.87892 1.97696 1.93506 1.98120 1.87122 1.94969 -2.31277 -0.17403 -2.40263 -0.38191 1.75684 0.02647 2.04719 -2.09725 1.97247 -2.28892 -0.15076 -2.37915 -0.35735 1.78081 0.04890 2.07069 -2.07433 1.81208 -2.35275 -0.28007 -0.18657 1.93178 -2.27872 -2.55548 -0.43713 1.63556 -1.54142 2.68645 0.62062 0.46038 -1.59494 2.62242 2.82163 0.76631 -1.29952 1.83216 -0.25440 -2.32660 -0.16646 -2.25301 1.95798 -2.53661 1.66002 -0.41218 -1.55293 2.67433 0.60865 0.44762 -1.60830 2.60920 2.81050 0.75457 -1.31111 -0.54711 1.46976 -2.70594 1.46933 -2.79698 -0.68950 -2.70670 -0.68982 1.41766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.003396 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.204808e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 2 9 9 9 10 10 10 11 11 12 12 12 13 13 3 5 6 9 4 7 8 10 11 12 14 11 13 15 16 17 13 18 19 20 21 1.8604 1.6068 1.6097 2.0295 1.8598 1.6068 1.6098 2.0312 1.5361 1.5304 1.099 1.5366 1.5303 1.099 1.1075 1.1072 1.5485 1.1084 1.103 1.1083 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 6 4 4 4 7 7 8 1 1 1 11 11 12 2 2 2 11 11 13 9 9 9 10 10 16 9 9 9 13 13 18 10 10 10 12 12 20 1 1 1 1 1 1 2 2 2 2 2 2 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 6 9 6 9 9 7 8 10 8 10 10 11 12 14 12 14 14 11 13 15 13 15 15 10 16 17 16 17 17 13 18 19 18 19 19 12 20 21 20 21 21 107.1138 106.7844 94.6169 120.3883 112.3482 112.0497 107.1082 106.7624 94.719 120.3964 112.336 112.0041 106.8321 106.5629 99.1153 108.4507 116.7737 117.6365 106.7423 106.5682 99.1062 108.5414 116.7835 117.605 104.851 109.9344 112.8975 112.6905 110.1077 106.4907 104.1942 107.6543 113.3104 110.8554 113.5234 107.2038 104.2197 107.6527 113.2686 110.8759 113.5117 107.2137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 5 6 6 6 4 4 4 7 7 7 8 8 8 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 2 2 2 13 13 13 15 15 15 2 2 2 11 11 11 15 15 15 9 9 9 18 18 18 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 11 12 14 11 12 14 11 12 14 11 13 15 11 13 15 11 13 15 10 16 17 10 16 17 10 16 17 13 18 19 13 18 19 13 18 19 9 16 17 9 16 17 9 16 17 12 20 21 12 20 21 12 20 21 10 20 21 10 20 21 10 20 111.7886 -132.4298 -9.8925 -137.577 -21.7953 100.742 1.5896 117.3713 -120.0914 112.9866 -131.1678 -8.6677 -136.3402 -20.4946 102.0055 2.7755 118.6211 -118.8787 103.8518 -134.7698 -16.0217 -10.6613 110.7171 -130.5348 -146.3913 -25.0129 93.7353 -88.3424 153.8911 35.5246 26.3471 -91.4194 150.2141 161.6413 43.8749 -74.4916 104.9645 -14.5857 -133.3178 -9.5534 -129.1035 112.1643 -145.3425 95.1073 -23.6249 -88.9877 153.2106 34.8576 25.6441 -92.1576 149.4894 161.0197 43.218 -75.135 -31.3266 84.2332 -155.0146 84.2117 -160.2285 -39.4762 -155.0558 -39.496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.17790639999993 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117506 0.000000 1.586261 5.991531 0.000000 5.906736 1.586208 7.007906 0.000000 1.447723 5.517667 2.417777 6.314946 0.000000 1.447847 5.765280 2.417903 6.254927 2.532816 0.000000 6.210245 1.447733 6.960970 2.417835 6.418513 7.030178 0.000000 4.857991 1.447723 5.499426 2.417838 5.607096 5.366109 2.532798 0.000000 1.768051 3.412779 2.673993 4.336555 2.615618 2.615655 4.545869 3.105994 0.000000 3.855685 1.769830 4.920189 2.675342 3.939354 4.682495 2.616988 2.617003 2.436626 0.000000 2.730598 2.729963 4.034541 3.251521 3.110650 3.269043 3.945133 2.961924 1.533442 1.523833 0.000000 2.731605 3.277894 3.055975 4.618152 3.121094 3.933979 3.988209 3.117279 1.529688 2.401340 2.457636 0.000000 3.620810 2.732505 4.302733 4.031218 3.515380 4.810718 3.125763 3.266341 2.426923 1.520604 2.394560 1.524067 0.000000 2.321225 3.573172 2.900863 4.406348 3.503297 2.712176 4.809080 2.828145 1.095750 3.108075 2.182469 2.166595 3.261003 0.000000 4.547030 2.323713 5.737252 2.768385 4.355448 5.324600 2.831995 3.488451 3.368204 1.094689 2.185396 3.360621 2.172977 4.109953 0.000000 3.347323 2.772228 4.649157 2.834393 3.963893 3.457399 4.156057 2.811297 2.184022 2.196321 1.095459 3.298403 3.344275 2.338462 2.745356 0.000000 2.675631 3.626368 4.175056 3.946834 2.650721 3.140041 4.716287 4.038245 2.187447 2.146983 1.096523 3.117332 2.871642 2.987512 2.355907 1.757277 0.000000 3.548737 3.109415 3.625772 4.559740 4.156113 4.587438 3.726903 2.611630 2.163262 2.858666 3.082127 1.096045 2.156897 2.295836 3.895421 3.682092 3.946970 0.000000 2.722294 4.336377 2.582956 5.697630 2.914062 4.080549 4.906732 4.161070 2.214652 3.348841 3.328494 1.094689 2.174685 2.845854 4.188050 4.232617 3.763910 1.757528 0.000000 3.561145 3.672663 4.299290 4.791679 3.019566 4.830980 3.997463 4.307578 2.871701 2.154076 2.776844 2.153090 1.096864 3.881731 2.406151 3.839246 2.834589 3.032015 2.383990 0.000000 4.623030 2.844344 5.103193 4.276010 4.504370 5.843908 2.721845 3.461185 3.372602 2.204404 3.375674 2.180717 1.093972 4.055817 2.686881 4.216556 3.913757 2.390584 2.673198 1.770656 0.000000 1.6165903 0.3324770 0.3195284 -18.80248 -18.79875 -18.79601 -9.99860 -9.99062 -9.97378 -9.95669 -9.95049 -7.99193 -7.98566 -6.01082 -6.01070 -6.00619 -6.00452 -6.00448 -5.99989 -1.22727 -1.22165 -1.10055 -1.09424 -1.02339 -1.01662 -0.87098 -0.79239 -0.73301 -0.69381 -0.64644 -0.60126 -0.59712 -0.55295 -0.54256 -0.52096 -0.50146 -0.49374 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52.88580 191.39854 191.42554 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.38922 -88.38294 -24.33263 -24.32728 -18.80482 -18.80248 -18.79875 -18.79601 -9.99860 -9.99062 -9.97378 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6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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 0.74097 1.22749 0.97513 1.00629 1.19538 0.28816 1.80059 1.79987 1.79834 0.20780 0.20701 0.20776 0.76320 0.75421 0.73165 0.43627 0.24603 0.32995 0.74097 1.22750 0.97506 1.00649 1.19527 0.28585 1.80074 1.79746 1.80060 0.20734 0.20765 0.20751 0.76618 0.72347 0.76043 0.34438 0.32454 0.32665 1.13102 0.86127 1.01868 0.95750 1.32038 1.33902 1.26739 0.48774 0.47791 0.45108 1.13102 0.86126 1.01872 0.95843 1.34340 1.22159 1.36116 0.49144 0.43006 0.49232 1.13256 0.85900 0.96277 1.01013 1.24053 1.13779 1.02348 0.47183 0.39179 0.31110 1.13258 0.85896 0.96576 1.01253 1.21912 0.96069 1.21652 0.44173 0.27021 0.43934 1.13258 0.85896 0.96549 1.01797 1.10539 1.05419 1.23639 0.36245 0.34288 0.44525 1.13255 0.85901 0.96200 1.01170 1.20215 1.18440 1.01909 0.44003 0.42884 0.29210 1.17422 0.81395 0.72400 0.69997 0.80231 0.93780 0.94412 0.01523 0.14474 0.22791 1.17422 0.81393 0.72443 0.69034 0.85453 0.90984 0.92059 0.06716 0.07199 0.28520 1.17421 0.81420 0.72132 0.64218 0.85520 0.92696 0.91226 0.10999 0.15026 0.12115 1.17420 0.81424 0.72099 0.63424 0.91906 0.85426 0.92397 0.20364 0.07700 0.13618 1.17423 0.81420 0.72459 0.62584 0.90492 0.87365 0.91214 0.18105 0.10231 0.13979 0.50679 0.11338 0.50956 0.12830 0.51065 0.19325 0.50904 0.19673 0.51224 0.19993 0.51337 0.20437 0.51012 0.21462 0.51209 0.18345 0.8696 -1.5821 1.3430 2.2501 -122.1677 -92.9857 -91.8457 3.7909 7.1402 2.2951 -19.8346 9.3473 10.4873 3.7909 7.1402 2.2951 -6.2162 -18.1938 6.9822 6.4758 -2.4444 -2.4210 6.3615 -0.8858 -0.7499 -2.5522 -3396.9027 -517.3317 -373.1660 99.6073 20.2752 41.8816 0.5487 46.4242 6.4625 -676.7130 -602.4206 -147.5674 4.5995 3.6278 -13.4082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17790639999993 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.460474 0.000000 1.860378 6.489206 0.000000 6.484842 1.859800 7.633495 0.000000 1.606773 6.289210 2.793206 7.422349 0.000000 1.609694 5.759161 2.789560 6.338164 2.790977 0.000000 6.278811 1.606831 7.419799 2.792667 6.761496 6.785998 0.000000 5.778237 1.609805 6.362924 2.788770 6.813980 6.153632 2.791236 0.000000 2.029524 3.715701 2.861434 5.057710 3.029945 3.027036 4.559655 3.871323 0.000000 3.701239 2.031186 5.040279 2.864636 4.560161 3.840126 3.031226 3.027772 2.435238 0.000000 2.878178 2.878342 3.809187 3.825023 4.137000 3.078965 4.129447 3.077877 1.536065 1.536554 0.000000 2.869103 3.484240 4.012682 5.005489 3.127027 3.976850 3.778707 4.062625 1.530360 2.429834 2.487862 0.000000 3.473095 2.870596 5.000174 4.004185 3.782561 4.033148 3.122786 3.988203 2.429448 1.530316 2.489642 1.548550 0.000000 2.456328 4.319096 2.487949 5.762161 3.450946 3.593246 5.174689 4.083788 1.099026 3.387703 2.255725 2.260575 3.439793 0.000000 4.292974 2.457663 5.729824 2.489387 5.167154 4.034216 3.462096 3.585532 3.383267 1.099003 2.256261 3.438432 2.260154 4.352129 0.000000 3.736750 2.734497 4.253465 3.701055 5.059107 3.953972 4.154422 2.359170 2.178581 2.213730 1.107543 3.164071 3.320223 2.448940 2.869141 0.000000 2.744240 3.728406 3.674526 4.258892 4.178463 2.375629 5.052831 3.932205 2.215623 2.181003 1.107242 3.328803 3.178493 2.862648 2.448328 1.774498 0.000000 3.816848 3.245366 4.647198 4.994259 4.084946 4.966819 3.323931 3.618241 2.144649 2.888188 2.974906 1.108437 2.201999 2.495561 3.957351 3.308055 3.987918 0.000000 2.842856 4.535785 3.971896 6.026636 2.522324 4.161345 4.631055 5.139717 2.212373 3.396449 3.424689 1.103021 2.231174 2.753253 4.309411 4.167095 4.105778 1.780035 0.000000 3.231723 3.815453 4.985309 4.632323 3.328169 3.583165 4.079952 4.975172 2.888161 2.144516 2.983235 2.202182 1.108334 3.956520 2.491693 3.989607 3.334937 3.103380 2.482153 0.000000 4.526044 2.838634 6.025496 3.953067 4.637025 5.108720 2.514301 4.167212 3.395984 2.211869 3.423208 2.231077 1.103081 4.311598 2.756130 4.090033 4.177994 2.481602 2.763019 1.780115 0.000000 1.3493013 0.2857746 0.2784619 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= 158 158 159 159 159 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4694 LenP2D= 15232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.71D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1489.78364945644 -1489.61955603247 0.164093423978 -1490.36483607553 -0.745280043066 -1490.48089529166 -0.116059216127 -1490.63293729332 -0.152042001658 -1490.64148202023 -0.008544726909 -1490.64384999860 -0.002367978371 -1490.64437639308 -0.000526394486 -1490.64439873112 -0.000022338037 -1490.64439972852 -0.000000997401 -1490.64434935070 0.000050377824 -1490.64434962543 -0.000000274732 -1490.64434947993 0.000000145503 -1490.64434978741 -0.000000307486 -1490.64434980656 -0.000000019143 -1490.64434980772 -0.000000001169 -1490.64434980789 -0.000000000170 -1490.64434980791 -0.000000000014 -1490.64434980790 0.000000000003 -1490.64434981 19 1.488907255258e+03 -5.957642332695e+03 1.761329514809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 2818572288 MDV= 2731306491 LenX= 2731306491 LenY= 2731279806 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42136483e-01 -6.22426534e-01 5.28379469e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 9 9 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.086203585 0.011898127 -0.013957957 -0.065048979 -0.036381891 0.045493145 -0.056437010 -0.068637150 -0.099644042 0.047775354 0.109816665 0.059858711 -0.022506268 -0.094305665 0.145644887 -0.057607041 0.161995830 -0.008355813 0.118425618 -0.122976008 0.012966747 -0.059175401 0.050660962 -0.157201010 0.041592198 -0.005370841 -0.033628566 -0.036628042 -0.001926373 0.049705252 -0.002788431 0.016417684 0.004188348 0.000888123 -0.011581380 -0.009111826 0.003559463 -0.013825799 -0.004916014 -0.001894519 0.003224875 -0.002581848 0.003978703 0.001348250 0.004122451 -0.000097609 0.005060219 -0.000805830 -0.000662946 -0.001222600 0.005941706 -0.000245151 0.001939973 -0.004934493 -0.004708597 -0.002964172 -0.000717652 0.000745599 0.001305140 0.006980574 0.004631350 -0.004475849 0.000953230 0.161995830 0.053333407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1490.81718676235 -1490.81720883530 -0.000022072948 -1490.81720478565 0.000004049651 -1490.81720922488 -0.000004439232 -1490.81720923783 -0.000000012956 -1490.81720929850 -0.000000060665 -1490.81720932131 -0.000000022811 -1490.81720932152 -0.000000000209 -1490.81720932156 -0.000000000039 -1490.81720932158 -0.000000000025 -1490.81720932158 0.000000000007 -1490.81720932 11 1.485668507628e+03 -5.772668484127e+03 1.672114621631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431090. IVT= 99592 IEndB= 99592 NGot= 2818572288 MDV= 2731306491 LenX= 2731306491 LenY= 2731279806 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.347807 -88.347795 -24.281163 -24.280914 -18.832930 -18.832897 -18.832834 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0.715356 0.716309 0.740299 0.778757 0.794366 0.841028 0.846786 0.850709 0.893270 0.894480 0.901417 0.903779 0.956888 0.972053 0.986150 1.012029 1.041081 1.060146 1.071416 1.094952 1.135144 1.144198 1.250933 1.283578 1.333256 1.339768 1.381888 1.389619 1.708742 1.719651 4.991306 5.003126 5.022237 5.022571 5.027910 5.038961 7.130822 7.151533 22.371201 22.503741 22.537505 22.586129 22.590547 41.350603 41.356620 41.373194 41.377594 52.829328 52.832570 191.334134 191.356667 121.098204 121.098203 37.171760 37.171767 29.117945 29.117999 29.117946 29.118000 15.956431 15.956521 15.955659 15.957260 15.956213 18.406483 18.406476 17.468121 17.468126 17.474829 17.474827 17.477746 17.477796 3.416497 3.416794 3.113511 3.118613 2.889032 2.890122 1.392108 1.779837 1.480841 2.866291 2.632443 1.772165 1.812601 1.373099 1.111115 2.119114 2.473080 2.232998 1.899485 2.631679 1.820744 1.763891 1.359636 1.401567 1.399564 1.364319 1.340181 2.994768 2.995552 3.013926 3.038459 2.635618 2.662002 2.335481 2.234472 2.292181 2.380016 2.475520 2.456618 3.430883 3.504019 2.857248 2.916843 2.937375 3.063655 2.680866 2.974785 1.268900 1.564831 1.352545 1.346676 1.614338 1.361943 1.562091 1.371105 1.354630 1.228134 1.429748 1.401931 1.686600 1.276058 1.602893 1.675629 1.598384 1.690469 1.692717 1.456243 1.995494 2.211896 2.382216 2.552780 2.501817 2.017192 2.708705 2.657441 1.944157 2.911778 2.769549 2.118835 2.505089 2.343071 2.637306 2.594040 2.494960 2.489550 2.567021 2.711574 2.811388 2.809270 2.748990 2.651519 2.736832 2.705325 2.802026 2.870670 3.087429 3.124295 3.181772 3.438269 3.412527 3.274252 3.115419 3.207559 3.253271 3.184423 3.261477 2.821884 2.884043 2.692837 2.871554 2.840185 2.754331 3.197960 3.668488 4.886161 4.779662 4.589264 4.388602 5.666416 5.621457 13.797283 13.805229 13.867686 13.869016 13.870877 13.878804 29.616380 29.619819 57.419890 57.411988 57.412338 57.372455 57.373843 105.856426 105.855909 105.855527 105.854761 135.457940 135.457305 495.126362 495.151192 1.485668507628D+03 PT3529.300S 2017-08-28T16:39:12.000+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 S S F F O O O O C C C C C H H H H H H H H 1.283895 1.301946 -0.311986 -0.309392 -0.540990 -0.517451 -0.521545 -0.531874 -0.484250 -0.512233 -0.427722 -0.457782 -0.452717 0.379824 0.362137 0.296098 0.294229 0.287832 0.282257 0.275263 0.304459 0.00000 -18.83290 -18.83283 -18.83280 -10.02488 -10.02483 -9.98077 -9.97212 -9.97200 -7.93907 -7.93906 -5.95921 -5.95920 -5.95808 -5.95805 -5.95512 -5.95512 -1.08041 -1.08015 -1.01700 -1.01670 -0.94811 -0.94801 -0.86136 -0.75766 -0.73221 -0.67711 -0.65759 -0.58290 -0.57581 -0.53406 -0.52997 -0.49610 -0.48343 -0.47247 -0.46760 -0.45711 -0.44785 -0.42422 -0.39831 -0.39782 -0.39475 -0.38746 -0.38166 -0.35028 -0.35006 -0.34261 -0.34191 -0.33214 -0.33179 -0.30487 -0.30405 -0.30183 -0.30172 -0.29562 -0.29349 -0.17789 -0.17765 -0.12675 -0.12275 -0.05908 -0.05360 -0.03342 -0.01956 0.03651 0.05583 0.06266 0.06698 0.07327 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.34781 -88.34779 -24.28116 -24.28091 -18.83293 -18.83290 -18.83283 -18.83280 -10.02488 -10.02483 -9.98077 -9.97212 -9.97200 -7.93907 -7.93906 -5.95921 -5.95920 -5.95808 -5.95805 -5.95512 -5.95512 -1.08041 -1.08015 -1.01700 -1.01670 -0.94811 -0.94801 -0.86136 -0.75766 -0.73221 -0.67711 -0.65759 -0.58290 -0.57581 -0.53406 -0.52997 -0.49610 -0.48343 -0.47247 -0.46760 -0.45711 -0.44785 -0.42422 -0.39831 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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 0.74115 1.22722 0.97896 1.00485 1.18984 0.51399 1.79795 1.79517 1.79543 0.20964 0.20848 0.20935 0.70303 0.68367 0.67513 0.50155 0.27343 0.38862 0.74115 1.22722 0.97895 1.00486 1.18989 0.51404 1.79806 1.79520 1.79528 0.20952 0.20847 0.20948 0.70587 0.68432 0.67150 0.49038 0.27268 0.40084 1.13115 0.86131 1.02663 0.95728 1.31627 1.31593 1.21563 0.52027 0.51695 0.47774 1.13115 0.86131 1.02668 0.95726 1.32903 1.32211 1.19663 0.52446 0.51937 0.47098 1.13291 0.85881 0.98937 1.01660 1.16128 0.86209 1.22445 0.45839 0.29642 0.47560 1.13290 0.85882 0.98850 1.01579 1.20965 1.08305 0.95622 0.48810 0.40621 0.34101 1.13291 0.85881 0.98936 1.01652 1.14402 0.88850 1.21536 0.44771 0.31097 0.47157 1.13290 0.85882 0.98852 1.01577 1.21370 1.05309 0.98210 0.48920 0.39167 0.35469 1.17460 0.81381 0.73897 0.73577 0.73185 0.90839 0.87926 0.07571 0.07502 0.25380 1.17461 0.81381 0.73905 0.73624 0.72601 0.90823 0.88469 0.07330 0.06986 0.26031 1.17422 0.81424 0.72155 0.65502 0.86396 0.91011 0.92053 0.12616 0.11845 0.16889 1.17426 0.81426 0.72362 0.64557 0.90830 0.87301 0.89510 0.21294 0.10570 0.12059 1.17426 0.81426 0.72360 0.64581 0.91904 0.86447 0.89314 0.23021 0.08626 0.12196 0.50526 0.11854 0.50527 0.11799 0.49576 0.17878 0.49601 0.17930 0.50377 0.22391 0.50303 0.18170 0.50382 0.22351 0.50291 0.18201 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S F F O O O O C C C C C H H H H H H H H 1.102562 1.102268 -0.339171 -0.338982 -0.475899 -0.480265 -0.475720 -0.480459 -0.387195 -0.386108 -0.473123 -0.473344 -0.473007 0.376205 0.376742 0.325462 0.324687 0.272320 0.315266 0.272674 0.315086 0.00000 2.13210126e-02 -5.73137646e-01 -3.95420361e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0542 -1.4568 -0.1005 1.4612 -132.1282 -94.1210 -92.9984 -1.8193 4.6814 0.0252 -25.7123 12.2949 13.4175 -1.8193 4.6814 0.0252 -11.4444 16.2717 -29.0010 -2.7847 4.6794 -12.7735 -1.6981 -5.3443 -8.6816 -2.2427 -3959.2686 -573.1484 -446.6263 -71.1166 17.1616 -79.3297 4.5222 74.5935 -0.9797 -779.3998 -727.6666 -174.5083 -2.7772 31.6380 -24.9440 0 -1490.8172093 6.463E-9 2.053E-5 -19.1164951,9.1409369,9.9755582,-1.352586,3.4804978,0.018757 C01 [X(C5H8F2O4S2)] 0.021321 -0.5731376 -0.039542 @ 0.000073180 0.000056683 -0.000002946 -0.000032301 0.000019174 0.000007088 0.000030538 -0.000004150 0.000003105 -0.000008197 -0.000006905 -0.000012206 -0.000007744 -0.000018571 0.000022695 -0.000014705 -0.000034729 0.000000255 0.000016982 -0.000014305 -0.000022889 0.000004854 -0.000004331 -0.000010024 -0.000082444 -0.000018510 0.000007919 0.000003430 0.000012020 0.000021895 0.000012156 -0.000010848 -0.000011580 -0.000004224 0.000006693 0.000032980 0.000012819 0.000002676 -0.000034737 -0.000009022 0.000002731 0.000013343 0.000006580 0.000010028 -0.000013572 0.000009443 -0.000006358 0.000004878 0.000001197 0.000003123 0.000008523 0.000000358 0.000005146 -0.000007408 -0.000000869 -0.000001015 -0.000004723 -0.000005963 0.000000616 -0.000000465 -0.000006069 0.000000833 -0.000002130 226.17790639999993 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000118263 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H8F2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.17790639999993 0 1 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4841.inp" -scrdir="/scratch/" chk=000118263-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 000118263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 19 19 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 1 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000129 0.000044 0.034683 0.012820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.238374e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.0681899037 162 368 162 60 60 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 21 21 21 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 0 226.17790639999993 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.460474 0.000000 1.860377 6.489206 0.000000 6.484842 1.859800 7.633495 0.000000 1.606773 6.289210 2.793205 7.422348 0.000000 1.609693 5.759161 2.789559 6.338164 2.790976 0.000000 6.278811 1.606831 7.419799 2.792667 6.761495 6.785998 0.000000 5.778238 1.609805 6.362925 2.788770 6.813980 6.153633 2.791236 0.000000 2.029525 3.715702 2.861433 5.057710 3.029945 3.027037 4.559654 3.871324 0.000000 3.701239 2.031186 5.040278 2.864636 4.560161 3.840126 3.031225 3.027773 2.435238 0.000000 2.878178 2.878342 3.809187 3.825023 4.136999 3.078965 4.129446 3.077878 1.536065 1.536553 0.000000 2.869103 3.484241 4.012681 5.005490 3.127026 3.976850 3.778707 4.062627 1.530360 2.429835 2.487862 0.000000 3.473095 2.870596 5.000174 4.004184 3.782561 4.033148 3.122786 3.988203 2.429448 1.530316 2.489641 1.548550 0.000000 2.456328 4.319096 2.487949 5.762161 3.450946 3.593246 5.174689 4.083788 1.099026 3.387703 2.255725 2.260575 3.439793 0.000000 4.292974 2.457663 5.729824 2.489387 5.167154 4.034216 3.462095 3.585533 3.383267 1.099003 2.256260 3.438433 2.260154 4.352129 0.000000 3.736750 2.734497 4.253465 3.701055 5.059107 3.953972 4.154422 2.359171 2.178581 2.213729 1.107544 3.164071 3.320223 2.448941 2.869140 0.000000 2.744241 3.728406 3.674526 4.258892 4.178463 2.375630 5.052831 3.932206 2.215624 2.181003 1.107243 3.328804 3.178493 2.862648 2.448328 1.774498 0.000000 3.816848 3.245366 4.647198 4.994259 4.084947 4.966819 3.323931 3.618241 2.144649 2.888188 2.974906 1.108438 2.202000 2.495561 3.957351 3.308055 3.987918 0.000000 2.842855 4.535785 3.971896 6.026636 2.522323 4.161345 4.631055 5.139718 2.212373 3.396448 3.424688 1.103021 2.231174 2.753253 4.309411 4.167095 4.105778 1.780036 0.000000 3.231724 3.815453 4.985309 4.632323 3.328169 3.583166 4.079951 4.975173 2.888162 2.144516 2.983235 2.202183 1.108334 3.956520 2.491693 3.989607 3.334937 3.103381 2.482153 0.000000 4.526044 2.838635 6.025496 3.953067 4.637025 5.108721 2.514301 4.167213 3.395984 2.211870 3.423208 2.231077 1.103082 4.311598 2.756130 4.090034 4.177995 2.481602 2.763019 1.780115 0.000000 C5H8F2O4S2 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 0 226.17790639999993 AuxInfo=1/0/N:12,13,11,9,10,3,4,5,6,7,8,1,2/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13)/CRV:8.1,9.1,10.1,11.1/rA:21SSFFO1O1O1O1CCCCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s9s10;s9;s10s12;s9;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3493015 0.2857746 0.2784619 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= 5253 NPrTT= 25946 LenC2= 4694 LenP2D= 15232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.71D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1489.87887929523 -1490.11092552490 -0.232046229678 -1489.04349228052 1.067433244385 -1489.72253167833 -0.679039397814 -1490.70007607138 -0.977544393051 -1490.62361266548 0.076463405901 -1490.52068782333 0.102924842156 -1490.80643026952 -0.285742446198 -1490.81578893060 -0.009358661073 -1490.81691150338 -0.001122572787 -1490.81695674411 -0.000045240731 -1490.81696291964 -0.000006175525 -1490.81696406874 -0.000001149097 -1490.81719224281 -0.000228174070 -1490.81719018731 0.000002055493 -1490.81719268093 -0.000002493613 -1490.81719253080 0.000000150128 -1490.81719271859 -0.000000187789 -1490.81719273025 -0.000000011661 -1490.81719273169 -0.000000001438 -1490.81719273178 -0.000000000097 -1490.81719273179 -0.000000000009 -1490.81719273183 -0.000000000035 -1490.81719273182 0.000000000010 -1490.81719273 24 1.485668615554e+03 -5.772668837097e+03 1.672114838908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337914. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.27D-15 1.52D-09 XBig12= 3.48D+02 7.37D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.27D-15 1.52D-09 XBig12= 4.80D+02 4.29D+00. 63 vectors produced by pass 2 Test12= 9.27D-15 1.52D-09 XBig12= 2.09D+00 2.33D-01. 63 vectors produced by pass 3 Test12= 9.27D-15 1.52D-09 XBig12= 2.10D-03 5.89D-03. 53 vectors produced by pass 4 Test12= 9.27D-15 1.52D-09 XBig12= 9.69D-07 1.06D-04. 9 vectors produced by pass 5 Test12= 9.27D-15 1.52D-09 XBig12= 9.26D-11 9.81D-07. 3 vectors produced by pass 6 Test12= 9.27D-15 1.52D-09 XBig12= 3.03D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.307 0.122 108.790 5.281 0.008 99.171 256.636 0.706 327.232 9.124 -0.064 284.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.900S 2017-08-28T16:43:10.000+02:00 -88.34780 -88.34779 -24.28116 -24.28091 -18.83293 -18.83289 -18.83283 -18.83279 -10.02488 -10.02483 -9.98078 -9.97212 -9.97201 -7.93907 -7.93905 -5.95921 -5.95919 -5.95807 -5.95804 -5.95512 -5.95511 -1.08041 -1.08014 -1.01700 -1.01670 -0.94811 -0.94801 -0.86137 -0.75766 -0.73221 -0.67711 -0.65759 -0.58290 -0.57581 -0.53406 -0.52997 -0.49609 -0.48343 -0.47247 -0.46760 -0.45711 -0.44785 -0.42422 -0.39831 -0.39782 -0.39475 -0.38746 -0.38166 -0.35028 -0.35006 -0.34261 -0.34191 -0.33214 -0.33179 -0.30486 -0.30405 -0.30182 -0.30171 -0.29562 -0.29349 -0.17789 -0.17764 -0.12675 -0.12275 -0.05908 -0.05360 -0.03342 -0.01956 0.03650 0.05583 0.06266 0.06698 0.07327 0.07433 0.11119 0.11515 0.13758 0.15037 0.16341 0.17449 0.18890 0.22776 0.24187 0.24265 0.25337 0.28244 0.28267 0.32529 0.33775 0.34030 0.35503 0.37253 0.38660 0.39526 0.41100 0.42046 0.42998 0.46412 0.47771 0.49216 0.50609 0.52512 0.53764 0.59557 0.60290 0.60483 0.60894 0.69725 0.70238 0.70304 0.71104 0.71536 0.71631 0.74029 0.77876 0.79438 0.84103 0.84678 0.85072 0.89327 0.89448 0.90141 0.90378 0.95689 0.97205 0.98615 1.01203 1.04107 1.06014 1.07141 1.09495 1.13514 1.14420 1.25093 1.28359 1.33325 1.33977 1.38189 1.38962 1.70874 1.71965 4.99132 5.00314 5.02225 5.02258 5.02791 5.03896 7.13083 7.15154 22.37120 22.50374 22.53750 22.58613 22.59055 41.35061 41.35662 41.37320 41.37760 52.82933 52.83257 191.33414 191.35667 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 S S F F O O O O C C C C C H H H H H H H H 1.102631 1.102295 -0.339169 -0.338982 -0.475915 -0.480284 -0.475748 -0.480462 -0.387304 -0.385901 -0.473289 -0.473190 -0.473188 0.376225 0.376689 0.325515 0.324695 0.272311 0.315236 0.272715 0.315119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S F F O O O O C C C C C 1.102631 1.102295 -0.339169 -0.338982 -0.475915 -0.480284 -0.475748 -0.480462 -0.011079 -0.009212 0.176921 0.114357 0.114647 0.00000 3.12197825e-03 5.74501633e-01 -2.18864325e-02 1.42306524e+02 1.22071083e-01 1.08789636e+02 5.28106404e+00 8.23098116e-03 9.91709018e+01 -6.2994 -0.0013 -0.0009 -0.0008 1.9017 17.5146 22.1591 30.9164 38.4344 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 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