Gaussian 09 GINC-KIMIK2111 CBGUSER 000000366 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14452.inp" -scrdir="/scratch/" chk=000000366.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 000000366 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 15 16 16 16 7 14 10 15 14 15 6 7 8 12 13 9 11 17 10 18 11 19 14 20 21 22 23 16 24 25 26 1.4093 1.3861 1.3605 1.4049 1.2262 1.2239 1.4692 1.3956 1.4014 1.3405 1.5007 1.396 1.3995 1.0868 1.3909 1.0865 1.3939 1.087 1.4726 1.0859 1.0953 1.0952 1.0958 1.4999 1.0927 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 6 7 5 5 12 1 1 5 5 5 11 7 7 10 2 2 9 8 8 10 6 6 14 6 6 6 21 21 22 1 1 3 2 2 4 15 15 15 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 15 7 8 8 12 13 13 5 9 9 11 17 17 10 18 18 9 11 11 10 19 19 14 20 20 21 22 23 22 23 23 3 12 12 4 16 16 24 25 26 25 26 26 121.5344 114.1375 118.6173 123.7443 117.6384 118.9582 119.9086 121.1332 121.1285 116.5832 122.2882 120.7274 121.3287 117.9439 119.2029 120.3924 120.4047 120.1433 120.0872 119.7694 120.3736 119.3814 120.2449 123.0633 120.9307 116.006 110.8021 110.8067 111.9013 108.9224 107.1206 107.1249 122.0668 116.6983 121.2349 125.7311 110.0485 124.2203 109.7346 109.3807 109.7282 108.6292 110.6637 108.6749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 15 15 10 10 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 5 12 12 12 1 1 5 5 5 5 17 17 7 7 18 18 2 2 9 9 6 6 20 20 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 7 7 14 14 10 10 15 15 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 16 5 9 3 12 9 11 4 16 12 13 12 13 1 9 1 9 11 17 11 17 14 20 14 20 21 22 23 21 22 23 10 18 10 18 10 19 10 19 2 11 2 11 8 19 8 19 1 3 1 3 24 25 26 24 25 26 0.0169 179.9847 179.9875 -0.0003 90.0151 -89.9945 -0.117 -179.9999 0.0049 -179.9893 -179.9851 0.0207 -0.0192 -179.9851 179.9714 0.0055 179.9878 -0.0019 -0.0023 -179.992 0.0119 -179.9942 -179.994 -0.0001 60.5063 -60.5224 179.9877 -119.4878 119.4835 -0.0064 -179.9777 -0.0088 -0.0104 179.9586 0.0041 -179.9555 179.9941 0.0345 -179.9978 0.0118 0.0333 -179.9571 -179.9993 -0.0401 -0.0089 179.9503 -0.0143 179.9977 179.9915 0.0035 -60.5795 -179.6546 61.2183 119.5354 0.4603 -118.6668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6090 LenP2D= 20565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.71D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00222 0.00704 0.01362 0.01415 0.01565 0.01695 0.01799 0.02019 0.02075 0.02082 0.02135 0.02169 0.02193 0.02213 0.02412 0.02942 0.04273 0.05399 0.06944 0.07154 0.07202 0.07260 0.09999 0.14418 0.15319 0.15788 0.15982 0.16002 0.16038 0.16075 0.16214 0.16334 0.16524 0.21330 0.21494 0.22590 0.23416 0.23888 0.24561 0.24735 0.24978 0.25069 0.25338 0.28660 0.31156 0.32365 0.33425 0.34135 0.34211 0.34222 0.34339 0.34409 0.34592 0.34997 0.35131 0.35211 0.35273 0.35298 0.36583 0.40613 0.41398 0.42395 0.43507 0.45108 0.45877 0.46449 0.48360 0.55629 0.71484 0.85663 0.92232 RFO step: Lambda=-2.17180653D-08. 1 2 0.00083821 0.00000085 0.00000081 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.63987 2.75927 2.68982 2.68413 2.35259 2.35330 2.76191 2.70025 2.68778 2.61173 2.85755 2.65730 2.65439 2.06828 2.66035 2.06398 2.68863 2.05841 2.75772 2.06645 2.09052 2.09044 2.08175 2.85435 2.08556 2.07706 2.08577 2.11418 2.18861 2.06816 2.16691 2.04811 2.07665 2.09736 2.10917 2.12737 2.03067 2.12515 2.13376 2.08179 2.06764 2.07500 2.10022 2.10797 1.97008 2.19336 2.11974 2.06460 2.11487 2.10372 2.16412 2.11456 2.00451 1.94000 1.93959 1.93979 1.86924 1.88618 1.88632 2.03960 2.01590 2.22768 2.17421 1.89365 2.21533 1.92257 1.91250 1.92163 1.91840 1.87100 1.91742 -0.00035 3.14127 3.14130 -0.00054 -3.13053 0.01245 0.00011 -3.14097 -0.00047 3.14064 3.14147 -0.00061 0.00088 -3.14074 -3.14104 0.00053 3.14070 -0.00098 -0.00055 3.14095 -0.00047 3.14128 -3.14158 0.00017 1.04325 -1.03682 -3.13833 -2.09884 2.10427 0.00276 -3.14157 -0.00027 0.00005 3.14134 0.00000 -3.14063 -3.14151 0.00105 -3.14090 -0.00063 0.00099 3.14125 3.14070 -0.00185 0.00061 3.14125 0.00097 -3.14091 -3.14077 0.00054 -1.02064 -3.13323 1.03918 2.12148 0.00889 -2.10189 0.00000 0.00000 0.00003 -0.00008 -0.00001 0.00005 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00008 -0.00021 0.00000 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00011 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00006 -0.00001 0.00007 -0.00003 0.00011 -0.00008 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00007 0.00007 -0.00014 -0.00002 -0.00005 0.00004 -0.00008 0.00006 0.00005 0.00001 0.00008 0.00005 0.00001 -0.00158 -0.00191 0.00010 0.00007 -0.00001 0.00009 -0.00003 0.00007 -0.00002 -0.00009 0.00000 -0.00007 0.00004 0.00003 0.00002 0.00001 0.00004 0.00002 -0.00006 -0.00007 0.00031 0.00031 0.00028 0.00041 0.00041 0.00038 -0.00004 -0.00007 0.00003 -0.00001 0.00007 -0.00012 0.00008 -0.00012 -0.00024 0.00007 -0.00021 0.00010 0.00024 0.00043 -0.00012 0.00008 -0.00004 -0.00008 -0.00003 -0.00006 -0.00091 -0.00076 -0.00082 -0.00094 -0.00080 -0.00085 0.00000 -0.00004 0.00004 -0.00014 -0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00007 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 0.00005 -0.00014 -0.00006 0.00002 0.00038 0.00046 -0.00010 -0.00010 0.00009 -0.00004 0.00010 -0.00003 -0.00010 0.00009 -0.00011 0.00008 0.00004 0.00000 0.00005 0.00001 -0.00002 -0.00007 0.00011 0.00006 0.00021 0.00020 0.00020 0.00007 0.00006 0.00006 0.00009 0.00010 -0.00009 -0.00008 -0.00016 0.00001 -0.00013 0.00005 0.00005 -0.00003 0.00003 -0.00004 0.00007 -0.00010 0.00015 -0.00002 -0.00003 0.00006 0.00002 0.00011 -0.00045 -0.00041 -0.00044 -0.00046 -0.00041 -0.00044 -0.00002 -0.00003 0.00012 -0.00035 -0.00002 0.00009 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00006 0.00002 0.00004 -0.00004 -0.00004 0.00008 -0.00003 0.00010 -0.00007 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00015 -0.00021 -0.00002 -0.00008 0.00008 -0.00010 0.00006 0.00007 0.00006 -0.00006 -0.00001 0.00003 -0.00120 -0.00145 0.00000 -0.00003 0.00008 0.00005 0.00007 0.00004 -0.00012 0.00000 -0.00011 0.00001 0.00008 0.00003 0.00007 0.00002 0.00001 -0.00005 0.00005 -0.00002 0.00052 0.00050 0.00048 0.00048 0.00047 0.00044 0.00005 0.00003 -0.00007 -0.00009 -0.00009 -0.00012 -0.00004 -0.00007 -0.00020 0.00004 -0.00018 0.00006 0.00031 0.00033 0.00003 0.00006 -0.00007 -0.00002 -0.00001 0.00004 -0.00136 -0.00117 -0.00126 -0.00140 -0.00121 -0.00129 2.63985 2.75924 2.68994 2.68378 2.35257 2.35339 2.76193 2.70024 2.68778 2.61171 2.85755 2.65732 2.65439 2.06828 2.66031 2.06398 2.68861 2.05842 2.75774 2.06645 2.09052 2.09043 2.08176 2.85441 2.08558 2.07707 2.08575 2.11420 2.18869 2.06815 2.16690 2.04814 2.07666 2.09734 2.10919 2.12737 2.03066 2.12516 2.13374 2.08180 2.06764 2.07493 2.10025 2.10801 1.97003 2.19332 2.11983 2.06457 2.11497 2.10365 2.16411 2.11458 2.00450 1.93995 1.93963 1.93980 1.86925 1.88617 1.88632 2.03961 2.01589 2.22768 2.17427 1.89379 2.21512 1.92254 1.91242 1.92171 1.91830 1.87106 1.91749 -0.00029 3.14121 3.14129 -0.00051 -3.13173 0.01100 0.00011 -3.14101 -0.00039 3.14069 3.14154 -0.00057 0.00076 -3.14074 -3.14115 0.00054 3.14078 -0.00095 -0.00048 3.14098 -0.00046 3.14122 -3.14153 0.00015 1.04377 -1.03632 -3.13785 -2.09835 2.10474 0.00321 -3.14152 -0.00024 -0.00002 3.14126 -0.00009 -3.14075 -3.14155 0.00098 -3.14110 -0.00059 0.00081 3.14132 3.14101 -0.00151 0.00065 3.14131 0.00090 -3.14093 -3.14078 0.00058 -1.02200 -3.13440 1.03792 2.12008 0.00768 -2.10318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.004051 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.114520e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 13 15 16 16 16 7 14 10 15 14 15 6 7 8 12 13 9 11 17 10 18 11 19 14 20 21 22 23 16 24 25 26 1.397 1.4601 1.4234 1.4204 1.2449 1.2453 1.4615 1.4289 1.4223 1.3821 1.5121 1.4062 1.4046 1.0945 1.4078 1.0922 1.4228 1.0893 1.4593 1.0935 1.1063 1.1062 1.1016 1.5105 1.1036 1.0991 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 6 6 7 5 5 12 1 1 5 5 5 11 7 7 10 2 2 9 8 8 10 6 6 14 6 6 6 21 21 22 1 1 3 2 2 4 15 15 15 24 24 25 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 14 15 7 8 8 12 13 13 5 9 9 11 17 17 10 18 18 9 11 11 10 19 19 14 20 20 21 22 23 22 23 23 3 12 12 4 16 16 24 25 26 25 26 26 121.1337 125.3979 118.4968 124.155 117.3482 118.9831 120.1701 120.8468 121.8891 116.3486 121.7624 122.2555 119.2775 118.467 118.8885 120.3338 120.7778 112.877 125.6705 121.4524 118.293 121.1729 120.5341 123.9947 121.1556 114.8497 111.1537 111.1305 111.142 107.0994 108.0699 108.0782 116.8607 115.5027 127.6365 124.5729 108.4979 126.9293 110.155 109.5779 110.1014 109.9164 107.2004 109.8602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 7 7 15 15 10 10 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 5 12 12 12 1 1 5 5 5 5 17 17 7 7 18 18 2 2 9 9 6 6 20 20 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 7 7 14 14 10 10 15 15 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 16 5 9 3 12 9 11 4 16 12 13 12 13 1 9 1 9 11 17 11 17 14 20 14 20 21 22 23 21 22 23 10 18 10 18 10 19 10 19 2 11 2 11 8 19 8 19 1 3 1 3 24 25 26 24 25 -0.0202 179.9813 179.9832 -0.0312 -179.3661 0.7136 0.0065 -179.9645 -0.0269 179.9454 179.9929 -0.0348 0.0503 -179.9512 -179.9681 0.0304 179.9488 -0.0562 -0.0316 179.9634 -0.027 179.9819 -179.999 0.0099 59.7739 -59.4057 -179.8133 -120.2544 120.5661 0.1584 -179.9988 -0.0157 0.0026 179.9857 -0.0002 -179.945 -179.9952 0.06 -179.9604 -0.0364 0.0565 179.9806 179.9491 -0.1058 0.0352 179.9803 0.0555 -179.9607 -179.9528 0.0309 -58.4783 -179.5207 59.5406 121.5516 0.5093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.771018 0.000000 2.286794 7.057770 0.000000 5.283002 2.340912 7.402864 0.000000 2.442791 4.180785 4.081820 4.756664 0.000000 2.829033 5.648603 3.575105 6.077631 1.469206 0.000000 1.409305 3.650669 3.565790 4.304424 1.395565 2.463787 0.000000 3.699783 3.665254 5.481266 4.317691 1.401410 2.531791 2.392919 0.000000 2.386609 2.384484 4.673401 3.316319 2.444984 3.767532 1.396035 2.792070 0.000000 3.666240 1.360462 5.929536 2.687412 2.820331 4.288235 2.403774 2.423651 1.390863 0.000000 4.172263 2.386418 6.263503 3.318873 2.434489 3.805171 2.764073 1.399487 2.408834 1.393859 0.000000 2.433916 6.366766 2.354710 6.746611 2.421308 1.340526 2.787153 3.722672 4.182231 5.040435 4.854791 0.000000 4.329727 6.569307 4.830374 6.937246 2.570893 1.500718 3.835206 2.999022 5.015016 5.237911 4.398482 2.475769 0.000000 1.386099 6.042332 1.226173 6.445788 2.855731 2.473759 2.439415 4.255121 3.676431 4.840068 5.068944 1.472592 3.856071 0.000000 5.427412 1.404873 7.665492 1.223911 4.925094 6.353835 4.389895 4.402440 3.166369 2.321136 3.167709 7.048559 7.249089 6.692799 0.000000 6.740666 2.380760 8.977872 2.410874 6.360835 7.808065 5.770831 5.781409 4.458772 3.626663 4.459845 8.488189 8.692863 8.056704 1.499877 0.000000 4.607575 4.521117 6.154560 5.060885 2.174626 2.798045 3.393862 1.086827 3.878193 3.392318 2.136647 4.122476 2.676471 4.943576 5.193030 6.520756 0.000000 2.596561 2.634821 4.769645 3.506706 3.424045 4.623418 2.159663 3.878522 1.086500 2.155134 3.397242 4.798996 5.965576 3.981995 3.266593 4.350489 4.964693 0.000000 5.259277 2.634197 7.336173 3.508323 3.412769 4.680919 3.851046 2.152424 3.396198 2.156577 1.087025 5.823212 5.026138 6.133307 3.265215 4.348270 2.442133 4.299450 0.000000 3.393497 7.446345 2.585586 7.768077 3.424558 2.114900 3.871998 4.636810 5.266170 6.113387 5.851388 1.085948 2.697821 2.179486 8.114086 9.562629 4.869902 5.853183 6.775867 0.000000 4.826447 6.559668 5.489566 6.621572 2.874468 2.149246 4.180740 2.982956 5.229610 5.281370 4.319542 3.192543 1.095271 4.486353 7.063315 8.512097 2.475988 6.220308 4.817924 3.451436 0.000000 4.826529 6.559748 5.489527 7.224285 2.874639 2.149286 4.180978 2.982969 5.229773 5.281481 4.319545 3.192553 1.095248 4.486332 7.379825 8.754759 2.475748 6.220316 4.817580 3.451408 1.782474 0.000000 4.850412 7.600580 4.838603 7.915298 3.496492 2.163254 4.626160 4.081085 5.902465 6.254551 5.478889 2.605826 1.095776 4.078290 8.270395 9.728170 3.759180 6.785335 6.121913 2.360596 1.762659 1.762689 0.000000 7.337431 2.643990 9.613336 3.106007 6.673631 8.132808 6.247631 5.905129 4.972444 3.921569 4.518780 8.931601 8.889101 8.625733 2.133175 1.092702 6.525049 5.011078 4.169697 10.002304 8.696876 8.828030 9.958319 0.000000 7.375870 3.320478 9.554703 2.551196 7.032775 8.440703 6.456380 6.463744 5.200712 4.437950 5.198694 9.102801 9.302369 8.665091 2.129431 1.093682 7.162617 5.063742 5.056118 10.158726 9.024467 9.444960 10.322112 1.775852 0.000000 6.718240 2.648919 8.914990 3.101537 6.679197 8.122012 5.900999 6.265912 4.519956 3.925108 4.978313 8.676168 9.131515 8.084139 2.133142 1.092766 7.101307 4.173008 5.014518 9.758572 9.063089 9.191080 10.139230 1.797461 1.776412 0.000000 1.1506372 0.2886846 0.2455083 -10.03172 -9.99546 -9.98812 -9.95145 -9.94272 -9.93400 -9.92927 -9.92759 -9.92246 -9.91604 -9.91341 -1.05838 -1.03699 -0.97958 -0.95794 -0.82247 -0.78049 -0.72790 -0.71547 -0.68962 -0.67362 -0.61928 -0.60965 -0.57289 -0.55596 -0.50147 -0.49319 -0.47929 -0.45776 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1.27231 1.29520 1.31355 1.35445 1.44184 1.62666 1.66395 1.73399 1.75692 22.25988 22.35240 22.44502 22.48804 22.55405 22.56282 22.60429 22.60907 22.66562 22.68966 22.73345 22.78177 41.49953 41.50641 41.53745 41.56131 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83368 -18.83048 -18.78276 -18.75287 -10.05064 -10.03172 -9.99546 -9.98812 -9.95145 -9.94272 -9.93400 -9.92927 -9.92759 -9.92246 -9.91604 -9.91341 -1.05838 -1.03699 -0.97958 -0.95794 -0.82247 -0.78049 -0.72790 -0.71547 -0.68962 -0.67362 -0.61928 -0.60965 -0.57289 -0.55596 -0.50147 -0.49319 -0.47929 -0.45776 -0.44187 -0.43433 -0.43122 -0.42354 -0.41074 -0.40180 -0.39974 -0.37731 -0.37610 -0.37433 -0.36697 -0.36593 -0.35266 -0.34901 -0.34221 -0.30990 -0.30884 -0.28872 -0.28253 -0.25071 -0.24226 -0.22665 -0.22356 -0.09729 -0.06239 -0.05778 -0.04219 0.02762 0.05100 0.06945 0.08097 0.09111 0.10372 0.11272 0.11826 0.12289 0.13143 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0.15492 -0.83738 -0.28606 0.62398 0.06925 -0.00911 -0.18550 -0.02314 -0.33900 0.50986 1.79736 -0.02685 0.17070 -0.00584 -0.40214 -0.19435 -0.26426 0.27827 -0.01547 -0.14665 0.22894 0.01613 -0.06790 0.16186 -0.22694 0.04352 -0.30513 0.01573 -0.28528 0.02392 -0.13047 -0.09838 0.18091 -0.30319 -0.01389 0.16468 -0.15805 -0.09372 -0.05875 -0.00347 0.01308 0.17408 0.07093 0.34114 -0.03512 0.16204 0.03283 0.16962 -0.19317 -0.24980 0.25128 0.15088 -0.02133 -0.35114 0.27487 -0.29486 -0.13774 0.02429 -0.25641 -0.04669 -0.11825 0.01412 -0.11005 -0.06400 -0.29413 -0.05268 0.13769 -0.03163 -1.00354 -0.28185 -0.30213 0.53030 0.28601 -0.26126 0.52872 -0.36774 -0.29929 0.23656 -0.05510 0.86138 -1.22601 -0.09588 1.12285 1.46585 -0.14474 0.05881 0.05900 -0.11995 0.35082 0.03409 -0.05402 -0.06348 0.07084 -0.10676 0.00027 -0.04117 0.08055 -0.04306 -0.10378 0.02041 -0.01618 0.02486 0.00999 -0.12779 0.01460 -0.01175 -0.00892 0.00412 0.00724 0.00658 -0.00617 0.00123 -0.00020 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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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 1.13230 0.85933 0.94919 0.88242 1.03412 1.18561 1.23458 0.15011 0.34751 0.44673 1.13228 0.85935 0.94555 0.89290 1.04230 1.27560 1.15198 0.17728 0.45210 0.33221 1.13250 0.85916 0.97674 0.84776 1.17421 1.19282 1.02274 0.32483 0.30019 0.36548 1.13252 0.85914 0.97962 0.84499 1.28633 1.01594 1.08419 0.38907 0.36538 0.22858 1.17423 0.81380 0.74941 0.45911 0.92143 0.91778 0.81982 -0.07908 -0.23248 0.21418 1.17442 0.81386 0.76590 0.31770 0.91160 0.93800 0.73279 -0.16875 -0.09825 0.19246 1.17438 0.81375 0.77063 0.33244 0.87970 0.84698 0.83115 -0.03862 -0.03216 0.18296 1.17433 0.81397 0.75045 0.57340 0.92029 0.94800 0.76501 0.03999 0.14038 0.23905 1.17426 0.81401 0.74776 0.55227 0.90925 0.95488 0.79933 0.13782 0.18769 0.22813 1.17432 0.81396 0.77391 0.28493 0.78839 0.96412 0.83084 -0.08671 -0.16206 0.18306 1.17432 0.81402 0.74955 0.54512 0.93614 0.92402 0.78432 0.13705 0.10056 0.23272 1.17431 0.81398 0.75071 0.57363 0.95747 0.89743 0.79618 0.22005 0.08989 0.24226 1.17414 0.81428 0.72363 0.72916 0.93729 0.88635 0.93373 0.24729 0.15771 0.20967 1.17449 0.81395 0.80110 0.21459 0.79334 0.93197 0.76974 0.10476 0.12175 0.15972 1.17465 0.81402 0.81333 0.22498 0.89537 0.72818 0.81985 0.07612 0.14835 0.07747 1.17413 0.81430 0.72876 0.70603 0.86423 0.94108 0.95974 0.13951 0.20628 0.21621 0.51892 0.22837 0.50941 0.20668 0.51537 0.23457 0.51335 0.22221 0.51024 0.24642 0.51043 0.24853 0.51238 0.24321 0.50698 0.24337 0.50736 0.23999 0.50667 0.24072 3.0775 5.2331 1.2458 6.1974 -83.4644 -91.4054 -98.5680 -18.8199 5.2974 -1.4835 7.6816 -0.2595 -7.4221 -18.8199 5.2974 -1.4835 104.1181 29.8736 5.6082 36.0656 48.5644 8.5268 -21.0429 -6.1754 1.6100 2.2821 -3905.1692 -1058.2490 -260.1743 -227.5698 25.9477 -61.3390 0.8434 2.5268 2.6224 -963.2734 -821.0740 -214.4872 -10.3890 2.5273 23.0880 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737493 0.000000 2.307491 7.041163 0.000000 6.625412 2.361297 8.904073 0.000000 2.470283 4.256066 4.148623 5.340347 0.000000 2.865893 5.713406 3.673958 6.729647 1.461539 0.000000 1.396961 3.665666 3.585228 5.329790 1.428909 2.484085 0.000000 3.735496 3.774287 5.566374 4.262558 1.422311 2.548183 2.435583 0.000000 2.381714 2.359224 4.688595 4.329160 2.476797 3.790399 1.406184 2.823339 0.000000 3.673769 1.423393 5.963799 2.954619 2.838527 4.298823 2.423215 2.427294 1.407794 0.000000 4.225337 2.532218 6.353742 2.897005 2.475575 3.834367 2.829569 1.404644 2.469086 1.422763 0.000000 2.469107 6.425418 2.428641 7.769017 2.450253 1.382067 2.813357 3.778403 4.218777 5.078996 4.924752 0.000000 4.378029 6.676186 4.946354 7.248582 2.577617 1.512149 3.872763 3.022842 5.053513 5.260535 4.427438 2.517908 0.000000 1.460141 6.094248 1.244937 7.810383 2.906996 2.508996 2.488528 4.327184 3.742455 4.910139 5.169015 1.459321 3.889933 0.000000 6.097668 1.420380 8.405127 1.245312 5.276828 6.730001 4.933852 4.472554 3.718809 2.527002 3.075830 7.597072 7.489894 7.407501 0.000000 7.038998 2.379141 9.320026 2.468316 6.593896 8.055422 6.037859 5.919615 4.693565 3.760694 4.542113 8.804368 8.916157 8.434606 1.510456 0.000000 4.637067 4.674146 6.233856 4.706333 2.177945 2.789774 3.431997 1.094486 3.917787 3.416080 2.153253 4.156595 2.669021 4.991972 5.158149 6.654036 0.000000 2.596276 2.547502 4.771550 4.821608 3.463979 4.656668 2.172925 3.915552 1.092213 2.179091 3.459862 4.840406 6.012800 4.055817 3.965505 4.613216 5.009999 0.000000 5.314296 2.814643 7.433149 2.216889 3.463656 4.723168 3.918795 2.177952 3.453133 2.187571 1.089264 5.904433 5.071985 6.238021 2.817773 4.326058 2.490344 4.356952 0.000000 3.438995 7.514943 2.679090 8.798059 3.457957 2.160948 3.905704 4.698171 5.310288 6.159018 5.925700 1.093519 2.747175 2.160239 8.670068 9.893368 4.907659 5.902218 6.862784 0.000000 4.886058 6.680395 5.618910 7.039586 2.889498 2.172035 4.229569 3.002966 5.275471 5.305530 4.340901 3.251215 1.106253 4.539699 7.379507 8.830693 2.461217 6.275393 4.854374 3.517266 0.000000 4.885165 6.675306 5.620771 7.026881 2.886616 2.171712 4.227007 2.998236 5.271697 5.300483 4.335521 3.252694 1.106212 4.540697 7.370748 8.823860 2.456584 6.271877 4.848330 3.520124 1.779647 0.000000 4.887726 7.698240 4.944827 8.347019 3.498503 2.168364 4.652201 4.108219 5.933781 6.275931 5.511871 2.622959 1.101616 4.082264 8.562242 9.971488 3.759902 6.824276 6.173532 2.386416 1.786997 1.787058 0.000000 6.991027 2.628793 9.222187 3.179268 6.788682 8.233574 6.103742 6.249078 4.736843 3.997731 4.928759 8.885278 9.180886 8.409168 2.155977 1.103631 7.048855 4.505157 4.844351 9.973721 9.224324 9.047217 10.208125 0.000000 8.055733 3.332080 10.350481 2.627304 7.417909 8.873397 6.989544 6.597386 5.686796 4.630926 5.193761 9.709411 9.619628 9.425909 2.145274 1.099135 7.213157 5.683358 4.766911 10.789752 9.472740 9.462261 10.698042 1.803480 0.000000 7.009524 2.636452 9.242397 3.173266 6.794694 8.240130 6.116942 6.247682 4.752177 4.003813 4.925145 8.896894 9.182542 8.426132 2.155383 1.103743 7.043006 4.528240 4.833096 9.985258 9.050124 9.219053 10.211747 1.776706 1.802951 0.000000 1.2243565 0.2620796 0.2164619 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6011 LenP2D= 20218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.10D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.860735689049 -762.642149975482 0.218585713567 -763.071755036907 -0.429605061424 -763.125078110224 -0.053323073317 -763.207942237642 -0.082864127418 -763.220834056768 -0.012891819126 -763.222932864677 -0.002098807909 -763.223133353518 -0.000200488841 -763.223170032760 -0.000036679241 -763.223173810164 -0.000003777404 -763.223188741771 -0.000014931607 -763.223188614356 0.000000127414 -763.223188897528 -0.000000283171 -763.223188916349 -0.000000018821 -763.223188943882 -0.000000027533 -763.223188944728 -0.000000000845 -763.223188944787 -0.000000000060 -763.223188944794 -0.000000000006 -763.223188945 18 7.606100997743e+02 -3.847291220295e+03 1.291369114804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21077914e+00 2.05884425e+00 4.90144322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026556037 -0.009800390 0.005132328 0.031359312 -0.007696587 0.007854317 -0.012905924 -0.036980168 0.000718301 -0.020418726 0.004100973 -0.023032205 -0.018558654 0.012795324 -0.004070599 0.020496111 0.024609451 0.001449972 -0.001662054 -0.018893794 0.001773528 0.010469433 0.007209236 0.001782722 -0.000593092 -0.013260714 0.001786518 -0.042916816 0.007842310 -0.000628390 -0.001787698 0.017812917 -0.000610959 -0.010350588 -0.022913746 0.000082678 -0.002369746 0.000125523 -0.000440256 -0.020477096 0.037988321 -0.006287899 0.035244357 -0.008176863 0.007938182 0.001720242 -0.000248927 -0.003422221 -0.003805167 0.003732977 -0.000959024 -0.000180892 -0.005157639 0.000093201 0.004989499 0.002547786 0.000387951 -0.004879296 -0.002803516 -0.000591676 0.004278044 0.004941480 -0.003738848 0.002995121 0.005563975 0.004164899 -0.004283475 -0.001918222 -0.000549372 0.003517873 0.002207773 0.007502747 0.001310539 -0.000530890 -0.003837843 0.002252658 -0.003096587 0.007501947 0.042916816 0.013037792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.241026291583 -763.241034391188 -0.000008099605 -763.241034285573 0.000000105614 -763.241034404220 -0.000000118646 -763.241034404883 -0.000000000664 -763.241034405578 -0.000000000694 -763.241034405593 -0.000000000015 -763.241034405605 -0.000000000013 -763.241034406 8 7.597179790002e+02 -3.800553544889e+03 1.268613856541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.836673 -18.824877 -18.787449 -18.759570 -10.058755 -10.034316 -9.999546 -9.996261 -9.961523 -9.944738 -9.936706 -9.931503 -9.929878 -9.927559 -9.924320 -9.919604 -1.035107 -1.016987 -0.966755 -0.949699 -0.812849 -0.776594 -0.724584 -0.707861 -0.687983 -0.674222 -0.619666 -0.593512 -0.570881 -0.553181 -0.495426 -0.489110 -0.470844 -0.446678 -0.441912 -0.425785 -0.421895 -0.418994 -0.409900 -0.399658 -0.394806 -0.381622 -0.380355 -0.375935 -0.371817 -0.361094 -0.350595 -0.345189 -0.329868 -0.324828 -0.306378 -0.305889 -0.271702 -0.250167 -0.236044 -0.233057 -0.218700 -0.108377 -0.073677 -0.055946 -0.039120 0.026057 0.035898 0.061434 0.072457 0.088401 0.100725 0.103226 0.110788 0.119702 0.127855 0.133854 0.138672 0.143736 0.148579 0.154401 0.159574 0.162685 0.182629 0.197184 0.199758 0.212409 0.221574 0.230431 0.231594 0.247785 0.247952 0.252680 0.259786 0.262458 0.266035 0.286500 0.289592 0.304154 0.305713 0.320698 0.321782 0.327531 0.340982 0.353363 0.365624 0.366953 0.371521 0.378026 0.390829 0.391762 0.404513 0.406927 0.410637 0.426763 0.439234 0.450251 0.458719 0.482615 0.492715 0.515733 0.517879 0.536037 0.544226 0.579205 0.599906 0.601078 0.615667 0.638134 0.665223 0.673028 0.681911 0.734150 0.741325 0.757925 0.775607 0.788977 0.819561 0.824497 0.829157 0.844127 0.863602 0.871842 0.902177 0.918930 0.937477 0.974161 0.976112 0.987963 1.020187 1.036523 1.048043 1.050438 1.063017 1.079873 1.109173 1.126275 1.153227 1.192870 1.245026 1.258634 1.303627 1.330988 1.363640 1.425370 1.632394 1.650709 1.703529 1.741160 22.244566 22.350825 22.436763 22.488854 22.550210 22.558558 22.593807 22.602197 22.649989 22.700465 22.716619 22.763111 41.484756 41.497069 41.518230 41.552391 29.114898 29.114804 29.116709 29.116788 15.958585 15.957027 15.957317 15.954474 15.955616 15.952421 15.954033 15.953279 15.952566 15.953790 15.954707 15.955416 2.515109 2.505008 2.807812 2.735175 1.615300 1.590776 1.682375 1.739804 1.675840 1.487386 1.720389 1.788822 1.669321 1.699459 1.344515 1.673885 1.492965 1.906615 1.335547 1.588704 1.251886 1.615130 1.264108 1.671140 1.123775 1.454740 1.301296 1.417813 2.078626 1.560547 1.407261 1.538155 2.330746 1.901946 1.562148 2.109467 1.564685 2.464403 1.558254 2.460593 1.725033 1.745310 2.103552 1.631699 1.939935 1.957344 2.491659 2.276963 1.361479 1.341134 1.994372 1.495176 1.367475 1.329308 1.446756 1.312278 1.645158 1.541172 0.938021 1.435040 1.090030 1.934667 2.067706 1.415832 1.508006 1.710282 1.252177 1.213538 1.408200 1.508479 1.339304 1.350846 1.841236 1.256723 1.794427 1.493391 1.705083 1.339226 1.752439 1.405501 1.838647 1.744014 1.839942 2.219567 1.900234 1.426970 2.367754 1.774726 2.455940 1.369337 1.954328 1.524622 2.228427 1.428197 2.502398 1.945167 1.507219 3.077334 2.622148 1.577812 2.978463 2.446211 2.517854 2.363775 2.422753 3.349877 2.849451 2.412001 2.502015 2.253718 2.683019 2.273704 2.664505 2.309492 2.253683 2.695710 2.232699 2.712447 2.734024 2.932903 2.656125 3.024605 2.850984 2.805325 2.688409 2.855369 2.908033 2.994935 2.897055 2.531359 2.881325 2.533098 2.676304 2.691685 2.814555 2.965065 2.989478 2.831928 3.021578 2.914622 2.800989 2.703376 2.948630 3.037100 4.943341 5.230048 5.296477 5.420716 57.408549 57.404788 57.406085 57.403751 57.399381 57.409344 57.387262 57.392810 57.403222 57.399028 57.394934 57.382224 105.849712 105.843957 105.845220 105.840874 7.597179790002D+02 PT4376.500S 2017-04-15T01:22:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.221918 -0.261560 -0.196423 -0.185762 0.241799 0.420262 0.238787 -0.364879 -0.505393 0.435260 -0.397814 -0.515895 -0.813250 0.114575 0.227671 -0.750277 0.252706 0.283911 0.250063 0.264439 0.243338 0.241039 0.244408 0.249651 0.252650 0.252613 0.00000 -10.03432 -9.99955 -9.99626 -9.96152 -9.94474 -9.93671 -9.93150 -9.92988 -9.92756 -9.92432 -9.91960 -1.03511 -1.01699 -0.96675 -0.94970 -0.81285 -0.77659 -0.72458 -0.70786 -0.68798 -0.67422 -0.61967 -0.59351 -0.57088 -0.55318 -0.49543 -0.48911 -0.47084 -0.44668 -0.44191 -0.42578 -0.42189 -0.41899 -0.40990 -0.39966 -0.39481 -0.38162 -0.38036 -0.37594 -0.37182 -0.36109 -0.35060 -0.34519 -0.32987 -0.32483 -0.30638 -0.30589 -0.27170 -0.25017 -0.23604 -0.23306 -0.21870 -0.10838 -0.07368 -0.05595 -0.03912 0.02606 0.03590 0.06143 0.07246 0.08840 0.10073 0.10323 0.11079 0.11970 0.12786 0.13385 0.13867 0.14374 0.14858 0.15440 0.15957 0.16269 0.18263 0.19718 0.19976 0.21241 0.22157 0.23043 0.23159 0.24779 0.24795 0.25268 0.25979 0.26246 0.26604 0.28650 0.28959 0.30415 0.30571 0.32070 0.32178 0.32753 0.34098 0.35336 0.36562 0.36695 0.37152 0.37803 0.39083 0.39176 0.40451 0.40693 0.41064 0.42676 0.43923 0.45025 0.45872 0.48261 0.49272 0.51573 0.51788 0.53604 0.54423 0.57921 0.59991 0.60108 0.61567 0.63813 0.66522 0.67303 0.68191 0.73415 0.74132 0.75792 0.77561 0.78898 0.81956 0.82450 0.82916 0.84413 0.86360 0.87184 0.90218 0.91893 0.93748 0.97416 0.97611 0.98796 1.02019 1.03652 1.04804 1.05044 1.06302 1.07987 1.10917 1.12628 1.15323 1.19287 1.24503 1.25863 1.30363 1.33099 1.36364 1.42537 1.63239 1.65071 1.70353 1.74116 22.24457 22.35082 22.43676 22.48885 22.55021 22.55856 22.59381 22.60220 22.64999 22.70047 22.71662 22.76311 41.48476 41.49707 41.51823 41.55239 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83667 -18.82488 -18.78745 -18.75957 -10.05876 -10.03432 -9.99955 -9.99626 -9.96152 -9.94474 -9.93671 -9.93150 -9.92988 -9.92756 -9.92432 -9.91960 -1.03511 -1.01699 -0.96675 -0.94970 -0.81285 -0.77659 -0.72458 -0.70786 -0.68798 -0.67422 -0.61967 -0.59351 -0.57088 -0.55318 -0.49543 -0.48911 -0.47084 -0.44668 -0.44191 -0.42578 -0.42189 -0.41899 -0.40990 -0.39966 -0.39481 -0.38162 -0.38036 -0.37594 -0.37182 -0.36109 -0.35060 -0.34519 -0.32987 -0.32483 -0.30638 -0.30589 -0.27170 -0.25017 -0.23604 -0.23306 -0.21870 -0.10838 -0.07368 -0.05595 -0.03912 0.02606 0.03590 0.06143 0.07246 0.08840 0.10073 0.10323 0.11079 0.11970 0.12786 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13240 0.85924 0.95400 0.90095 1.01167 1.18102 1.22690 0.17329 0.35402 0.45291 1.13234 0.85933 0.94808 0.89171 0.97827 1.22029 1.23858 0.14270 0.39503 0.46959 1.13255 0.85912 0.98009 0.85533 1.19046 1.15304 1.02687 0.34229 0.29303 0.36529 1.13254 0.85915 0.97849 0.85688 1.31626 1.05576 1.00490 0.43288 0.21251 0.36977 1.17426 0.81385 0.74616 0.48071 0.91712 0.89895 0.82325 -0.09737 -0.20131 0.21364 1.17448 0.81389 0.76555 0.36315 0.91596 0.91661 0.72030 -0.17616 -0.09166 0.19131 1.17442 0.81378 0.77099 0.34566 0.87465 0.85564 0.80903 -0.04238 -0.01476 0.18592 1.17437 0.81395 0.74906 0.60047 0.91942 0.93501 0.76036 0.02336 0.14133 0.24357 1.17427 0.81404 0.74451 0.58542 0.90055 0.94543 0.80637 0.14956 0.19510 0.23488 1.17448 0.81400 0.77564 0.32890 0.75588 0.94259 0.82197 -0.09358 -0.10301 0.19273 1.17432 0.81405 0.74738 0.56368 0.94721 0.90573 0.78231 0.08364 0.09994 0.23666 1.17432 0.81406 0.74857 0.56800 0.95337 0.87887 0.80509 0.20089 0.08662 0.25001 1.17417 0.81430 0.72225 0.73997 0.93620 0.87731 0.92710 0.25057 0.15397 0.20931 1.17462 0.81392 0.80203 0.24555 0.76328 0.91767 0.76687 0.10354 0.12076 0.16553 1.17472 0.81400 0.81514 0.24166 0.82999 0.86309 0.71812 0.07441 0.05097 0.15432 1.17416 0.81432 0.72740 0.71932 0.88837 0.91856 0.94091 0.16018 0.19043 0.21244 0.51577 0.23637 0.50527 0.20115 0.50536 0.18886 0.50962 0.23477 0.50565 0.25172 0.50569 0.25177 0.50986 0.24839 0.50178 0.24160 0.50468 0.24633 0.50170 0.24172 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 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.246398 -0.275935 -0.198055 -0.219144 0.230742 0.406581 0.227051 -0.360889 -0.550137 0.390397 -0.354930 -0.479786 -0.805159 0.126238 0.263579 -0.746080 0.247857 0.293581 0.305782 0.255611 0.242632 0.242535 0.241745 0.256626 0.248984 0.256572 0.00000 1.03846335e+00 1.41132027e+00 -3.17780560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6395 3.5872 -0.8077 4.5263 -88.2213 -96.9321 -93.3440 -28.2099 5.8836 1.3704 4.6111 -4.0996 -0.5115 -28.2099 5.8836 1.3704 85.3250 6.0629 -11.5110 12.3575 8.7632 -9.5078 2.8861 -11.0963 -13.8064 -4.8241 -4532.5364 -1118.9542 -150.5456 -544.7146 142.6813 -195.8349 110.4558 43.2579 101.7200 -1161.3465 -843.1121 -210.5758 76.2186 45.7491 -26.3044 0 -763.2410344 7.294E-9 2.233E-5 3.4282705,-3.0479707,-0.3802998,-20.9733428,4.37431,1.0188593 C01 [X(C12H10O4)] 1.0384633 1.4113203 -0.3177806 @ 0.000000833 0.000003643 -0.000001732 0.000097774 0.000039488 -0.000006794 0.000006773 0.000009034 -0.000007288 0.000015767 0.000042988 -0.000010148 0.000006225 -0.000009480 0.000006641 -0.000008332 -0.000006170 -0.000003623 -0.000012512 0.000009782 -0.000009215 0.000003355 0.000001751 0.000006501 0.000021967 -0.000006931 0.000000594 -0.000054480 0.000010264 -0.000007993 0.000001763 0.000002835 -0.000000309 0.000004079 0.000009103 -0.000005992 0.000003343 0.000004832 0.000010036 -0.000004891 -0.000012659 0.000007657 -0.000099187 -0.000098663 0.000021624 0.000014120 -0.000003647 -0.000005014 0.000000426 0.000000722 0.000004898 -0.000002272 0.000000216 -0.000004551 0.000003774 -0.000001750 0.000001356 -0.000000061 0.000000655 0.000001933 -0.000000633 0.000000455 0.000002543 0.000000513 0.000000215 0.000002713 0.000000183 0.000002306 0.000005893 0.000002074 -0.000000846 -0.000002700 -0.000000865 0.000000723 -0.000002580 0.000000264 0.000001132 -0.000004449 208.12599999999992 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000000366 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2529.inp" -scrdir="/scratch/" chk=000000366-Freq.chk nprocshared=8 mem=21GB #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 000000366 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000171 0.000040 0.034640 0.009347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.9806780415 180 424 180 57 57 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 26 26 26 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.737493 0.000000 2.307491 7.041164 0.000000 6.625411 2.361297 8.904073 0.000000 2.470283 4.256066 4.148623 5.340347 0.000000 2.865893 5.713406 3.673958 6.729647 1.461539 0.000000 1.396960 3.665667 3.585228 5.329790 1.428910 2.484084 0.000000 3.735495 3.774288 5.566374 4.262558 1.422310 2.548183 2.435583 0.000000 2.381713 2.359224 4.688595 4.329160 2.476797 3.790399 1.406183 2.823338 0.000000 3.673769 1.423393 5.963799 2.954619 2.838527 4.298823 2.423215 2.427293 1.407795 0.000000 4.225336 2.532218 6.353742 2.897005 2.475575 3.834367 2.829569 1.404644 2.469086 1.422762 0.000000 2.469107 6.425418 2.428642 7.769016 2.450252 1.382067 2.813356 3.778403 4.218776 5.078996 4.924751 0.000000 4.378029 6.676186 4.946355 7.248582 2.577617 1.512149 3.872763 3.022842 5.053513 5.260535 4.427438 2.517909 0.000000 1.460141 6.094248 1.244938 7.810382 2.906996 2.508996 2.488527 4.327184 3.742455 4.910139 5.169015 1.459321 3.889933 0.000000 6.097667 1.420379 8.405126 1.245312 5.276828 6.730000 4.933852 4.472554 3.718808 2.527002 3.075831 7.597071 7.489894 7.407500 0.000000 7.038998 2.379141 9.320026 2.468316 6.593896 8.055422 6.037859 5.919615 4.693565 3.760694 4.542113 8.804368 8.916156 8.434605 1.510456 0.000000 4.637066 4.674147 6.233856 4.706333 2.177944 2.789774 3.431997 1.094486 3.917787 3.416079 2.153253 4.156595 2.669020 4.991971 5.158149 6.654036 0.000000 2.596276 2.547502 4.771550 4.821608 3.463980 4.656668 2.172925 3.915551 1.092213 2.179091 3.459862 4.840406 6.012800 4.055817 3.965504 4.613216 5.009999 0.000000 5.314295 2.814643 7.433149 2.216889 3.463656 4.723168 3.918795 2.177953 3.453133 2.187570 1.089264 5.904433 5.071985 6.238021 2.817773 4.326058 2.490344 4.356952 0.000000 3.438995 7.514944 2.679090 8.798059 3.457958 2.160948 3.905704 4.698172 5.310288 6.159019 5.925700 1.093520 2.747176 2.160240 8.670068 9.893368 4.907659 5.902219 6.862785 0.000000 4.886058 6.680396 5.618910 7.039586 2.889497 2.172034 4.229569 3.002966 5.275471 5.305530 4.340900 3.251214 1.106253 4.539699 7.379507 8.830693 2.461217 6.275393 4.854374 3.517266 0.000000 4.885165 6.675306 5.620771 7.026880 2.886615 2.171712 4.227007 2.998236 5.271697 5.300483 4.335521 3.252694 1.106212 4.540698 7.370747 8.823859 2.456583 6.271877 4.848330 3.520124 1.779646 0.000000 4.887726 7.698240 4.944827 8.347019 3.498503 2.168364 4.652201 4.108218 5.933781 6.275931 5.511870 2.622959 1.101616 4.082264 8.562242 9.971488 3.759901 6.824276 6.173532 2.386416 1.786996 1.787058 0.000000 6.991027 2.628793 9.222187 3.179268 6.788683 8.233575 6.103742 6.249078 4.736843 3.997731 4.928760 8.885278 9.180887 8.409168 2.155977 1.103632 7.048855 4.505157 4.844351 9.973722 9.224324 9.047217 10.208125 0.000000 8.055733 3.332080 10.350481 2.627304 7.417909 8.873397 6.989545 6.597386 5.686796 4.630926 5.193762 9.709411 9.619627 9.425909 2.145274 1.099135 7.213157 5.683358 4.766911 10.789752 9.472740 9.462260 10.698042 1.803480 0.000000 7.009523 2.636452 9.242397 3.173266 6.794694 8.240130 6.116942 6.247682 4.752178 4.003814 4.925145 8.896894 9.182542 8.426132 2.155382 1.103743 7.043006 4.528240 4.833096 9.985258 9.050124 9.219052 10.211747 1.776706 1.802951 0.000000 C12H10O4 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 0 208.12599999999992 AuxInfo=1/0/N:13,16,11,8,12,9,6,15,10,5,7,14,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:26OOO1O1C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s7;s2s9;s8s10;s6;s6;s1s3s12;s2s4;s15;s8;s9;s11;s12;s13;s13;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2243564 0.2620796 0.2164619 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= 6786 NPrTT= 35346 LenC2= 6011 LenP2D= 20218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.10D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -762.890864637981 -762.617156215911 0.273708422070 -763.072909523904 -0.455753307992 -763.157982453353 -0.085072929449 -763.223001230264 -0.065018776911 -763.238188474416 -0.015187244152 -763.240916450788 -0.002727976371 -763.241124159895 -0.000207709107 -763.241161339651 -0.000037179757 -763.241165207970 -0.000003868319 -763.241088554828 0.000076653142 -763.241088432154 0.000000122674 -763.241088744555 -0.000000312401 -763.241088845945 -0.000000101391 -763.241088886935 -0.000000040990 -763.241088888518 -0.000000001583 -763.241088888611 -0.000000000093 -763.241088888646 -0.000000000035 -763.241088888656 -0.000000000010 -763.241088889 19 7.597175279545e+02 -3.800552525158e+03 1.268613230274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 7.20D+02 2.14D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.91D+02 2.06D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.15D+00 9.70D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 9.07D-04 2.51D-03. 64 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.76D-07 4.56D-05. 13 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.40D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.51D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.149 -13.231 153.221 -0.097 -0.009 65.756 478.112 -84.778 349.498 -0.281 -0.094 100.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1043.599S 2017-04-15T01:25:18.000+02:00 -18.83668 -18.82488 -18.78746 -18.75957 -10.05877 -10.03433 -9.99955 -9.99627 -9.96154 -9.94475 -9.93672 -9.93152 -9.92988 -9.92757 -9.92432 -9.91962 -1.03511 -1.01699 -0.96676 -0.94970 -0.81285 -0.77660 -0.72459 -0.70786 -0.68799 -0.67423 -0.61967 -0.59351 -0.57088 -0.55319 -0.49543 -0.48911 -0.47085 -0.44668 -0.44192 -0.42579 -0.42191 -0.41900 -0.40990 -0.39967 -0.39481 -0.38163 -0.38036 -0.37594 -0.37182 -0.36110 -0.35060 -0.34520 -0.32988 -0.32483 -0.30638 -0.30589 -0.27171 -0.25017 -0.23604 -0.23306 -0.21870 -0.10838 -0.07368 -0.05595 -0.03913 0.02605 0.03588 0.06140 0.07244 0.08838 0.10072 0.10321 0.11077 0.11970 0.12785 0.13384 0.13864 0.14373 0.14853 0.15439 0.15957 0.16269 0.18261 0.19718 0.19974 0.21239 0.22147 0.23043 0.23157 0.24768 0.24782 0.25269 0.25974 0.26230 0.26597 0.28644 0.28958 0.30405 0.30569 0.32072 0.32178 0.32747 0.34092 0.35333 0.36560 0.36696 0.37148 0.37791 0.39082 0.39184 0.40448 0.40688 0.41064 0.42674 0.43920 0.45020 0.45874 0.48261 0.49270 0.51572 0.51785 0.53603 0.54421 0.57919 0.59991 0.60109 0.61566 0.63821 0.66520 0.67301 0.68192 0.73417 0.74133 0.75796 0.77568 0.78898 0.81961 0.82446 0.82915 0.84412 0.86360 0.87183 0.90217 0.91889 0.93748 0.97415 0.97588 0.98797 1.02004 1.03652 1.04802 1.05041 1.06298 1.07987 1.10920 1.12632 1.15312 1.19283 1.24494 1.25856 1.30360 1.33097 1.36361 1.42535 1.63239 1.65072 1.70353 1.74115 22.24456 22.35081 22.43675 22.48884 22.55020 22.55855 22.59380 22.60219 22.64997 22.70046 22.71660 22.76310 41.48475 41.49706 41.51823 41.55239 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 O O O O C C C C C C C C C C C C H H H H H H H H H H -0.246286 -0.275877 -0.198047 -0.219089 0.230739 0.406519 0.226994 -0.360837 -0.550234 0.390494 -0.354925 -0.479732 -0.805220 0.126117 0.263406 -0.746060 0.247884 0.293610 0.305748 0.255614 0.242671 0.242576 0.241764 0.256625 0.248979 0.256568 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 O O O O C C C C C C C C C C C C -0.246286 -0.275877 -0.198047 -0.219089 0.230739 0.406519 0.226994 -0.112953 -0.256624 0.390494 -0.049178 -0.224118 -0.078209 0.126117 0.263406 0.016113 0.00000 -1.10154730e+00 1.39940681e+00 1.13356578e-02 2.50148770e+02 -1.32313502e+01 1.53220546e+02 -9.71995642e-02 -9.12760297e-03 6.57564771e+01 -0.0007 -0.0006 0.0005 4.4069 7.3904 10.7558 28.2936 51.7750 78.4960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2765 51.6761 78.4952 93.1607 120.2031 131.3419 168.2584 206.5500 224.7461 251.9223 256.1094 299.8808 329.9008 355.9176 424.9468 454.0602 477.9330 504.9549 544.3147 547.5303 553.2712 613.9903 626.9157 658.6877 670.2479 706.3646 745.4289 746.7957 789.0537 836.6624 845.5757 878.4187 890.2612 963.3400 975.1261 993.8974 997.9554 1040.3875 1046.6707 1054.2995 1108.9689 1132.1236 1162.9003 1175.7954 1220.5992 1246.2214 1262.6988 1377.6676 1384.3700 1388.1783 1402.9972 1422.2196 1451.3659 1452.5715 1466.7512 1470.4421 1494.2857 1547.5333 1605.5836 1625.0512 1666.9674 1688.5631 2982.6769 3009.8653 3059.3159 3097.6524 3103.8063 3146.5073 3155.4525 3171.2709 3189.5728 3217.6505 6.8304 3.0810 1.1896 5.9984 4.9892 5.0241 1.6234 1.6465 8.6546 3.8354 6.9824 5.2591 3.6109 5.9492 7.4099 3.0584 5.1757 6.1921 3.8622 5.0230 3.3030 5.5514 4.5126 6.8636 3.8007 6.2408 3.5200 7.4785 5.7624 1.4344 8.2643 1.4008 1.5363 3.3061 1.3124 1.9275 1.8948 1.6440 1.5787 4.4377 2.0948 3.0869 2.3722 2.2767 3.3336 1.7551 1.3873 2.6901 1.4323 2.5060 1.4610 4.6163 1.0600 1.0462 1.0453 1.1062 3.4069 7.8359 7.1086 7.4425 9.8017 10.4576 1.0383 1.0368 1.0968 1.0973 1.0985 1.1012 1.0905 1.0922 1.0931 1.0946 0.0032 0.0048 0.0043 0.0307 0.0425 0.0511 0.0271 0.0414 0.2576 0.1434 0.2698 0.2786 0.2315 0.4440 0.7884 0.3715 0.6965 0.9302 0.6742 0.8872 0.5957 1.2330 1.0449 1.7545 1.0060 1.8346 1.1524 2.4573 2.1138 0.5916 3.4815 0.6368 0.7174 1.8077 0.7353 1.1218 1.1118 1.0485 1.0190 2.9062 1.5178 2.3311 1.8901 1.8545 2.9263 1.6060 1.3032 3.0082 1.6173 2.8452 1.6943 5.5014 1.3156 1.3006 1.3249 1.4093 4.4820 11.0565 10.7970 11.5799 16.0475 17.5678 5.4422 5.5341 6.0484 6.2033 6.2351 6.4236 6.3974 6.4715 6.5520 6.6771 5.6971 3.0952 0.0761 0.2817 4.7191 0.1551 0.0002 1.7398 1.7780 0.1635 0.2547 6.0910 2.5877 0.7597 2.7329 6.0838 0.4299 2.8438 1.9044 14.1087 0.4356 27.2022 2.4317 18.2488 6.6290 6.5696 1.1198 2.3038 62.3963 21.6345 8.6299 31.3065 57.4216 76.3978 1.0753 169.3845 80.1546 9.5197 8.2502 68.6236 200.0040 39.4944 249.6850 399.9502 5.5365 46.1056 0.9622 151.7919 61.3874 5.5396 42.9616 18.5818 22.7202 19.5160 17.3786 12.1413 15.3622 63.7129 72.9566 228.6010 200.9994 504.9953 10.8769 0.4870 11.8695 5.1202 20.1271 10.5852 6.7774 1.7564 1.1288 5.7531 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 0.16 0.00 0.00 0.50 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 0.07 -0.03 0.03 -0.10 0.03 -0.03 -0.10 0.00 0.00 -0.04 -0.07 0.30 -0.39 0.00 0.00 0.12 0.08 -0.32 -0.38 0.00 0.00 0.07 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 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