Gaussian 09 GINC-KIMIK2158 CBGUSER 000111123 EM64L-G09RevD.01 9-Aug-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 168.06059999999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20652.inp" -scrdir="/scratch/" chk=000111123.chk nprocshared=12 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 000111123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4314 0.9721 1.4327 0.9721 1.435 0.9721 1.4234 0.9726 1.425 0.9724 1.2273 1.5387 1.5359 1.0961 1.5346 1.0974 1.5249 1.0947 1.5149 1.0945 1.0942 1.0943 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 108.0024 107.9498 108.1839 107.4879 107.4914 109.647 107.2758 105.4805 115.6062 109.2066 109.1367 107.8933 109.581 104.8417 116.7447 108.5652 108.5624 107.8791 107.0054 106.7948 114.0424 110.778 109.9927 107.8969 107.6703 108.467 113.8986 110.7473 107.999 108.8374 106.6877 108.8157 111.9779 111.5749 108.7855 124.2706 120.5833 115.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 21 51.6083 -74.6631 169.0818 -168.258 63.6621 -52.6844 -67.2767 55.8381 173.5981 171.4701 -65.1851 51.4493 61.103 -177.8938 -60.6801 50.9911 174.8439 -62.1117 172.375 -63.7722 59.2722 -64.1269 59.7258 -177.2297 65.0532 -53.6588 -178.3875 -57.5968 -176.3089 58.9625 178.8684 60.1564 -64.5723 65.2171 -54.2537 -176.2099 -57.768 -177.2389 60.805 179.1861 59.7152 -62.2409 59.3555 -58.346 179.445 178.5636 60.8621 -61.3469 -56.29 -173.9915 63.7995 -4.0525 175.7348 115.5466 -64.6661 -120.9923 58.795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4343 LenP2D= 14984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.02D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00334 0.00397 0.00531 0.00650 0.00721 0.01074 0.01285 0.01370 0.01890 0.03898 0.04247 0.04408 0.04552 0.05024 0.05198 0.05327 0.05498 0.05563 0.05930 0.06186 0.07403 0.07429 0.08085 0.08179 0.11495 0.12854 0.13794 0.14959 0.15560 0.16440 0.16807 0.16960 0.17135 0.17579 0.18332 0.18383 0.18919 0.20058 0.20472 0.22505 0.22669 0.26081 0.29006 0.29107 0.31604 0.32276 0.33056 0.33153 0.33729 0.34011 0.34231 0.34249 0.34508 0.34976 0.36335 0.40048 0.42077 0.43124 0.43940 0.50834 0.51822 0.52433 0.52985 0.53469 0.86220 RFO step: Lambda=-1.40142404D-06. 1 2 3 0.00237408 0.00000509 0.00000000 0.00000321 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78809 1.89108 2.76601 1.88386 2.79169 1.88538 2.74263 1.88916 2.79839 1.87108 2.37033 2.92472 2.90810 2.08279 2.92791 2.10321 2.91265 2.09677 2.89288 2.10108 2.08219 2.09118 2.10155 1.82932 1.85511 1.84833 1.86251 1.91758 1.88169 1.90609 1.86170 1.98373 1.88832 1.93759 1.89725 1.87230 1.92651 1.96505 1.90366 1.89906 1.84714 1.89775 1.91342 1.96351 1.92631 1.91411 1.96596 1.92606 1.89329 1.90636 1.88840 1.88149 1.90090 1.83192 1.95225 1.92461 1.93910 1.91226 2.10689 2.13553 2.04076 1.51003 -0.65314 -2.74841 -0.64289 -2.77226 1.44436 -2.67367 -0.56045 1.53203 -2.01933 0.11634 2.17392 1.45946 -2.76289 -0.69070 0.85875 2.93068 -1.24268 2.97419 -1.23707 0.87275 -1.14848 0.92345 3.03327 0.82048 -1.24961 2.88943 -1.28126 2.93184 0.78769 2.86843 0.79834 -1.34581 1.44604 -0.70068 -2.74438 -0.64043 -2.78715 1.45234 -2.75288 1.38358 -0.66012 0.80230 -1.19916 2.96030 2.84246 0.84099 -1.28273 -1.28975 2.99198 0.86825 0.01976 -3.12087 2.19007 -0.95056 -2.04506 1.09750 -0.00003 -0.00002 0.00007 0.00003 -0.00003 0.00003 -0.00019 -0.00001 0.00042 0.00003 0.00016 0.00012 0.00007 0.00000 -0.00023 0.00005 -0.00018 -0.00004 0.00004 0.00009 0.00003 -0.00004 0.00001 0.00015 -0.00024 0.00001 0.00002 0.00000 0.00004 0.00002 0.00001 -0.00005 0.00003 -0.00004 0.00010 -0.00011 0.00001 0.00008 -0.00005 -0.00002 0.00003 -0.00004 -0.00003 0.00003 -0.00001 0.00001 -0.00009 0.00003 0.00004 0.00010 -0.00002 -0.00007 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00005 -0.00003 0.00000 0.00008 -0.00001 0.00008 -0.00003 0.00000 -0.00003 -0.00003 0.00006 0.00002 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00001 0.00007 0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00003 0.00001 0.00009 0.00004 0.00008 0.00000 -0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00007 0.00001 0.00005 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00011 0.00001 0.00008 -0.00002 0.00001 0.00017 0.00025 0.00004 0.00003 0.00028 0.00034 0.00001 0.00010 0.00002 0.00000 -0.00004 0.00028 0.00006 -0.00005 -0.00001 -0.00008 0.00017 0.00043 0.00009 0.00019 -0.00023 0.00044 0.00013 -0.00019 -0.00014 -0.00007 -0.00017 0.00038 -0.00055 -0.00030 -0.00027 0.00057 0.00014 -0.00007 -0.00006 0.00024 0.00002 -0.00005 -0.00006 -0.00011 0.00000 0.00035 0.00003 -0.00016 -0.00011 0.00012 0.00026 -0.00047 -0.00003 -0.00001 0.00015 -0.00014 -0.00005 0.00019 -0.00179 -0.00199 -0.00176 0.00191 0.00234 0.00267 0.00018 0.00012 0.00015 0.00125 0.00122 0.00129 -0.00099 -0.00084 -0.00075 -0.00017 -0.00077 -0.00038 0.00022 -0.00037 0.00002 -0.00014 -0.00074 -0.00034 0.00082 0.00093 0.00104 0.00025 0.00036 0.00047 0.00057 0.00068 0.00079 -0.00043 -0.00038 -0.00017 -0.00038 -0.00033 -0.00012 -0.00103 -0.00097 -0.00076 -0.00013 -0.00048 -0.00065 -0.00025 -0.00061 -0.00077 -0.00035 -0.00071 -0.00087 0.00200 0.00196 0.00187 0.00184 0.00164 0.00160 -0.00072 -0.00018 0.00025 0.00000 -0.00012 0.00002 -0.00071 -0.00021 0.00145 0.00008 0.00025 -0.00031 0.00017 0.00005 -0.00074 0.00008 -0.00059 -0.00012 0.00010 0.00031 0.00001 -0.00009 0.00005 0.00106 -0.00159 -0.00018 0.00005 -0.00018 0.00033 0.00037 0.00024 -0.00042 -0.00018 -0.00029 0.00022 -0.00004 -0.00015 0.00100 -0.00047 -0.00056 0.00000 -0.00010 -0.00050 0.00032 -0.00003 0.00027 -0.00004 0.00032 -0.00016 0.00076 0.00001 -0.00094 -0.00060 -0.00030 0.00000 -0.00003 0.00044 0.00045 0.00009 -0.00023 0.00015 -0.00278 -0.00271 -0.00271 0.00273 0.00142 0.00220 -0.00006 0.00026 0.00023 -0.00289 -0.00172 -0.00277 0.00167 0.00118 0.00154 -0.00004 0.00066 0.00028 0.00039 0.00110 0.00072 -0.00040 0.00030 -0.00008 0.00280 0.00274 0.00219 0.00239 0.00233 0.00177 0.00315 0.00310 0.00254 0.00182 0.00090 0.00160 0.00098 0.00006 0.00076 0.00132 0.00039 0.00110 -0.00203 -0.00132 -0.00216 -0.00191 -0.00119 -0.00203 -0.00152 -0.00080 -0.00164 0.00017 -0.00087 0.00085 -0.00019 0.00074 -0.00030 -0.00074 -0.00014 0.00036 0.00001 -0.00004 0.00000 -0.00070 -0.00004 0.00169 0.00012 0.00029 -0.00003 0.00052 0.00005 -0.00064 0.00010 -0.00059 -0.00017 0.00038 0.00037 -0.00005 -0.00010 -0.00003 0.00123 -0.00116 -0.00009 0.00025 -0.00041 0.00078 0.00051 0.00005 -0.00056 -0.00026 -0.00045 0.00060 -0.00059 -0.00045 0.00073 0.00010 -0.00042 -0.00007 -0.00016 -0.00026 0.00034 -0.00008 0.00021 -0.00016 0.00032 0.00019 0.00079 -0.00016 -0.00105 -0.00048 -0.00004 -0.00048 -0.00007 0.00043 0.00060 -0.00006 -0.00028 0.00034 -0.00457 -0.00470 -0.00447 0.00464 0.00376 0.00486 0.00011 0.00039 0.00038 -0.00164 -0.00050 -0.00148 0.00068 0.00035 0.00079 -0.00022 -0.00011 -0.00009 0.00062 0.00073 0.00074 -0.00054 -0.00043 -0.00042 0.00362 0.00368 0.00323 0.00264 0.00269 0.00224 0.00372 0.00378 0.00333 0.00139 0.00052 0.00143 0.00060 -0.00027 0.00064 0.00029 -0.00058 0.00033 -0.00216 -0.00180 -0.00281 -0.00215 -0.00180 -0.00280 -0.00187 -0.00151 -0.00252 0.00216 0.00108 0.00272 0.00164 0.00238 0.00130 2.78735 1.89095 2.76637 1.88387 2.79165 1.88538 2.74192 1.88912 2.80009 1.87120 2.37062 2.92469 2.90862 2.08284 2.92727 2.10331 2.91207 2.09660 2.89326 2.10145 2.08214 2.09108 2.10152 1.83055 1.85394 1.84824 1.86275 1.91717 1.88247 1.90660 1.86175 1.98317 1.88806 1.93714 1.89786 1.87171 1.92606 1.96578 1.90376 1.89864 1.84706 1.89759 1.91316 1.96385 1.92624 1.91432 1.96580 1.92638 1.89348 1.90715 1.88824 1.88044 1.90041 1.83188 1.95178 1.92454 1.93953 1.91286 2.10684 2.13524 2.04110 1.50546 -0.65784 -2.75287 -0.63825 -2.76850 1.44922 -2.67356 -0.56006 1.53241 -2.02097 0.11584 2.17244 1.46014 -2.76254 -0.68991 0.85853 2.93057 -1.24278 2.97481 -1.23634 0.87350 -1.14903 0.92302 3.03285 0.82410 -1.24593 2.89266 -1.27862 2.93453 0.78993 2.87215 0.80212 -1.34248 1.44744 -0.70016 -2.74295 -0.63983 -2.78742 1.45298 -2.75259 1.38300 -0.65979 0.80014 -1.20096 2.95749 2.84030 0.83919 -1.28553 -1.29161 2.99047 0.86574 0.02192 -3.11979 2.19279 -0.94892 -2.04268 1.09880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000072 0.009451 0.002374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.422992e-06 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4754 1.0007 1.4637 0.9969 1.4773 0.9977 1.4513 0.9997 1.4808 0.9901 1.2543 1.5477 1.5389 1.1022 1.5494 1.113 1.5413 1.1096 1.5308 1.1118 1.1018 1.1066 1.1121 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 8 9 10 11 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 104.8123 106.2899 105.9017 106.7138 109.8692 107.8131 109.2111 106.6676 113.6596 108.1926 111.016 108.7046 107.2748 110.3808 112.589 109.0716 108.8079 105.8331 108.733 109.631 112.5009 110.3697 109.6704 112.6411 110.3553 108.4774 109.2262 108.1973 107.8016 108.9135 104.9614 111.8557 110.2718 111.1024 109.5645 120.7161 122.3567 116.9272 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 86.5184 -37.4219 -157.4722 -36.8346 -158.839 82.7555 -153.1899 -32.1112 87.7788 -115.6991 6.6658 124.5563 83.6207 -158.302 -39.5744 49.2027 167.9156 -71.2006 170.4084 -70.8787 50.0052 -65.8032 52.9097 173.7936 47.0102 -71.5972 165.5522 -73.4107 167.982 45.1313 164.3487 45.7414 -77.1093 82.8522 -40.146 -157.2412 -36.6939 -159.692 83.2127 -157.7285 79.2733 -37.8219 45.9685 -68.7069 169.6128 162.8607 48.1853 -73.4951 -73.897 171.4276 49.7473 1.132 -178.8127 125.4816 -54.4631 -117.1732 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.722984 0.000000 2.815373 4.191616 0.000000 4.233747 2.852591 4.607409 0.000000 4.165661 6.162118 2.756486 5.821029 0.000000 5.839645 3.475969 6.006884 2.661420 7.917240 0.000000 1.431446 2.403051 2.402424 2.972684 3.792731 4.840739 0.000000 2.428489 1.432692 2.955795 2.392444 5.000116 3.495739 1.538653 0.000000 2.390352 3.808404 1.435048 3.722012 2.399870 5.660183 1.535884 2.601741 0.000000 3.837011 2.425154 3.711904 1.423431 5.497235 2.427944 2.616814 1.534621 3.238583 0.000000 2.867015 4.961743 2.380084 4.891356 1.425016 7.074391 2.567641 3.960533 1.524933 4.666517 0.000000 4.979122 2.909451 4.847559 2.372794 6.902349 1.227264 3.959534 2.556094 4.645680 1.514899 6.120187 0.000000 2.021922 2.677990 3.349882 2.663989 4.112752 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0.01681 0.15256 -0.06556 -0.03561 -0.12563 -0.04634 0.20147 -0.41162 -0.16749 0.33837 0.00362 0.03518 0.16857 0.64438 -0.54274 -0.09222 -0.05058 -0.51583 0.32377 -0.16622 0.10197 0.11734 0.19806 0.17939 0.22123 -0.27696 0.19265 -0.18717 0.11899 0.21279 0.41817 -0.27087 -0.10713 -0.11152 0.00616 0.00130 0.00417 -0.00934 -0.00464 -0.00138 -0.00113 -0.00779 0.01467 -0.01134 -0.01257 0.00634 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00064 0.00021 0.00024 0.00051 -0.00054 0.00073 0.00063 -0.00059 0.00092 -0.00056 0.00318 0.00626 0.00783 -0.00857 -0.01330 -0.02295 -0.05214 0.01861 0.00419 -0.00486 0.06429 -0.06982 0.01729 -0.03290 -0.05040 -0.04954 -0.04684 0.05304 0.01129 -0.03089 -0.03008 0.04237 0.00743 -0.00636 -0.01046 0.10472 -0.05395 -0.00335 -0.00068 0.01584 -0.01115 -0.00521 0.01998 -0.00573 0.04869 0.03685 1.06236 0.32966 -0.20203 -0.15238 0.18310 -0.24728 0.06717 0.10704 -0.33351 0.23583 0.31041 0.71662 -0.66988 -0.33442 -0.09154 0.30067 0.21449 0.09581 0.55911 0.16076 0.01025 0.22296 0.22034 0.11405 0.19140 0.13998 0.01503 0.15311 -0.24802 -0.41116 0.07942 0.15465 -0.47129 -0.06996 0.06333 0.17524 0.01917 0.13937 -0.21686 -0.09327 -0.06189 0.00200 0.14740 -0.08032 0.00574 0.03082 -0.00914 0.13840 0.03011 0.02947 -0.18978 -0.37526 -0.20649 -1.33474 1.26053 0.11431 -0.19113 -0.65519 -0.27048 -0.34500 -0.30895 0.44306 0.38032 0.01671 0.62556 -0.33836 -0.13706 0.00326 0.08428 -0.17162 0.16349 -0.49910 -0.09311 0.18914 -0.10744 -0.15610 -0.21241 -0.25620 0.16813 0.06566 0.02584 -0.02464 -0.00317 -0.01329 -0.00523 -0.03388 -0.03246 0.00170 -0.01629 0.01123 -0.00407 -0.00752 0.00263 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85946 0.94663 0.90865 1.29767 1.10101 1.06004 0.48765 0.34586 0.25268 1.13231 0.85944 0.94585 0.91251 1.08491 1.13307 1.24075 0.26703 0.37815 0.43007 1.13228 0.85953 0.94302 0.89980 1.29976 1.13044 1.03641 0.47631 0.32978 0.30184 1.13230 0.85949 0.94390 0.91534 1.30690 1.13350 1.02218 0.47515 0.33981 0.28386 1.13230 0.85951 0.94729 0.88973 1.18927 0.97006 1.30251 0.44161 0.17902 0.48159 1.13256 0.85912 0.98482 0.84472 1.15395 0.90888 1.30270 0.24924 0.32867 0.36840 1.17436 0.81401 0.74325 0.54302 0.85524 0.75381 0.97096 0.00926 -0.00880 0.31123 1.17438 0.81400 0.74390 0.55071 0.85910 0.77368 0.94187 0.03074 0.07666 0.18263 1.17440 0.81403 0.74797 0.52960 0.91381 0.94121 0.71968 0.06549 0.25359 -0.00415 1.17434 0.81403 0.74924 0.53983 0.91775 0.94133 0.74432 0.07644 0.20655 -0.01174 1.17433 0.81418 0.74440 0.58905 0.83477 0.85308 0.93537 0.09926 0.11651 0.21900 1.17460 0.81390 0.79741 0.46931 0.89187 0.64851 0.96131 0.06168 0.16835 0.17130 0.51465 0.19584 0.52103 0.26463 0.52394 0.24348 0.51741 0.24988 0.51641 0.24312 0.52094 0.27573 0.50110 0.17758 0.49977 0.14975 0.51704 0.30243 0.49773 0.17672 0.49662 0.14489 0.50015 0.16558 0.1030 2.5721 2.2488 3.4181 -92.3868 -67.8100 -69.8867 4.1627 9.0676 -12.0903 -15.6923 8.8845 6.8078 4.1627 9.0676 -12.0903 13.9329 33.9155 -1.9979 6.4572 -23.7397 4.3247 6.3029 -5.5313 3.9195 7.8903 -3080.9306 -494.7305 -286.6693 32.1582 33.3048 -25.5765 -36.7371 -3.2023 -10.1417 -426.4073 -426.0686 -118.0624 -55.0870 -9.6127 27.4249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728278 0.000000 2.674533 4.255051 0.000000 4.182059 3.122079 4.658013 0.000000 4.235929 6.232094 2.724726 5.532963 0.000000 5.728759 3.380469 6.372172 2.691332 7.915804 0.000000 1.475394 2.447603 2.406485 2.840872 3.821489 4.710530 0.000000 2.443199 1.463709 3.073813 2.497650 5.040783 3.510884 1.547694 0.000000 2.457479 3.834593 1.477299 3.475521 2.459307 5.605162 1.538900 2.583635 0.000000 3.831318 2.426919 4.004836 1.451335 5.540693 2.424548 2.576462 1.549383 3.214348 0.000000 3.090368 5.008245 2.453687 4.350296 1.480845 6.790195 2.561113 3.943062 1.541309 4.496754 0.000000 4.890389 2.673033 5.273757 2.448575 7.042839 1.254326 3.875227 2.511213 4.677994 1.530848 6.004931 0.000000 2.079510 2.720980 3.370043 2.430869 4.157726 4.587595 1.102164 2.162239 2.190784 2.742451 2.722500 4.015808 0.000000 2.776614 2.125046 2.699753 3.406121 5.091586 4.087643 2.181683 1.112971 2.753694 2.179722 4.249529 2.907175 3.078931 0.000000 3.411857 4.141317 2.124836 3.064695 2.824403 5.199055 2.188156 2.737548 1.109562 2.816940 2.181304 4.297046 2.654649 2.887444 0.000000 4.323520 3.350613 3.757325 2.089355 5.215213 3.103797 3.001065 2.170883 3.096561 1.111844 4.423908 2.149514 3.344901 2.356794 2.392691 0.000000 2.715891 5.063111 2.779117 4.931258 2.061422 7.278562 2.727697 4.240703 2.183237 5.064826 1.101847 6.506856 2.855744 4.568796 3.093518 5.167855 0.000000 3.703774 5.278308 3.419467 4.028459 2.153499 6.647604 2.940633 4.270387 2.197356 4.522563 1.106603 6.033425 2.694030 4.785338 2.472744 4.503053 1.804232 0.000000 1.000719 3.292892 2.058588 4.784485 3.961689 6.266498 1.983217 2.791899 2.412789 4.223881 3.117736 5.290037 2.851243 2.729617 3.408604 4.508591 2.767997 3.965095 0.000000 2.134758 0.996898 4.152399 3.818850 6.104079 4.350892 2.415639 1.988678 3.861723 3.255780 4.872269 3.665712 2.732835 2.508625 4.416431 4.107603 4.714150 5.242678 2.747588 0.000000 5.164688 2.907771 5.367447 3.461277 7.446021 2.074410 4.330984 2.812926 5.071271 2.263221 6.517729 1.112091 4.700969 2.802720 4.739388 2.604719 6.987210 6.706733 5.403708 3.842185 0.000000 3.414094 5.231066 0.997700 5.385260 2.104932 7.255543 3.218625 4.035463 1.996367 4.851718 2.391998 6.173698 4.056318 3.677173 2.538517 4.492080 2.737891 3.422933 2.752659 5.090188 6.286126 0.000000 4.853567 3.333374 5.583945 0.999701 6.514214 2.085527 3.640561 3.098807 4.441897 1.985021 5.293503 2.325039 3.141475 4.026804 4.058066 2.747247 5.807052 4.916607 5.531180 4.107265 3.432067 6.349759 0.000000 4.950735 6.654022 3.259392 5.517692 0.990131 7.929618 4.284876 5.365786 2.838970 5.600827 2.042041 7.100889 4.545396 5.428242 2.816968 5.134543 2.874016 2.327548 4.730510 6.658205 7.545037 2.671750 6.496646 0.000000 1.7031205 0.4621913 0.4143918 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= 140 140 140 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4338 LenP2D= 14978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.04D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -685.979050944189 -686.072551167977 -0.093500223788 -686.218658387461 -0.146107219484 -685.768995132663 0.449663254798 -686.225441717468 -0.456446584805 -686.273105143448 -0.047663425980 -686.273592917558 -0.000487774110 -686.273701341942 -0.000108424383 -686.273705947740 -0.000004605798 -686.273750860309 -0.000044912569 -686.273750918394 -0.000000058086 -686.273750977524 -0.000000059130 -686.273751057420 -0.000000079896 -686.273751068008 -0.000000010588 -686.273751068429 -0.000000000421 -686.273751068436 -0.000000000007 -686.273751068428 0.000000000009 -686.273751068 17 6.842382799027e+02 -3.184237815409e+03 1.027929902822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.05403837e-02 1.01196102e+00 8.84749646e-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 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009734926 -0.018949180 -0.011714798 -0.003661944 -0.019773625 -0.021177560 0.013961713 0.019580136 0.027241993 -0.015178661 -0.007920171 -0.024670084 -0.025838387 0.004707648 0.010542844 0.029513499 0.002702090 -0.017989521 0.006423199 0.012139940 -0.018600853 0.002267707 0.002628930 0.015098190 0.008101990 -0.008522776 -0.004769478 -0.002591596 0.005409972 -0.008836841 0.006862370 -0.003397270 -0.014007714 -0.020040016 -0.004142903 0.025766753 0.003402420 -0.001239451 -0.004795829 -0.008694230 0.011154461 0.012655102 0.001574429 0.007354932 0.000946754 -0.008223605 0.007848517 0.013956721 0.000495717 -0.004829964 0.001219013 0.004517723 -0.005639785 -0.012185087 0.002829131 -0.009452555 0.017503546 0.015796807 -0.005130891 0.006651652 -0.001860124 -0.000628382 0.012722595 -0.012608999 -0.011251877 0.005638085 0.010792269 0.010217793 -0.009685739 0.001893513 0.017134410 -0.001509744 0.029513499 0.012293249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.330943492422 -686.331037035510 -0.000093543088 -686.331034863926 0.000002171585 -686.331038810024 -0.000003946098 -686.331106408184 -0.000067598160 -686.331106139337 0.000000268847 -686.331106582256 -0.000000442919 -686.331106621976 -0.000000039720 -686.331106629871 -0.000000007895 -686.331106630005 -0.000000000134 -686.331106630037 -0.000000000031 -686.331106630044 -0.000000000008 -686.331106630 12 6.833332140192e+02 -3.172620387430e+03 1.022875091798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796498 -18.790450 -18.783023 -18.774869 -18.768017 -18.760697 -10.006550 -9.975556 -9.974845 -9.968921 -9.966978 -9.965844 -0.987677 -0.973437 -0.955686 -0.940695 -0.933174 -0.919500 -0.731937 -0.701381 -0.649489 -0.586712 -0.554419 -0.536813 -0.495463 -0.481027 -0.473836 -0.468320 -0.447854 -0.444053 -0.424095 -0.406773 -0.394301 -0.385250 -0.378037 -0.359611 -0.341168 -0.316174 -0.312329 -0.305068 -0.298151 -0.290642 -0.266445 -0.251976 -0.244455 -0.234162 -0.230140 -0.219884 -0.091088 -0.001608 0.030913 0.040934 0.060936 0.070832 0.082303 0.097150 0.102189 0.113810 0.119829 0.123189 0.126236 0.138568 0.143692 0.154464 0.158727 0.184903 0.191691 0.198070 0.224490 0.230745 0.249912 0.271382 0.277484 0.299813 0.309255 0.331982 0.344700 0.357288 0.364478 0.370877 0.391861 0.396558 0.402935 0.422245 0.432867 0.472104 0.489419 0.500769 0.508773 0.562256 0.605165 0.606527 0.618777 0.643703 0.644111 0.679093 0.711509 0.722235 0.756860 0.760777 0.778646 0.792578 0.815528 0.826915 0.840077 0.843525 0.871133 0.893706 0.924501 0.937772 0.950383 0.955952 0.972577 0.983799 1.010065 1.028496 1.052024 1.066236 1.082521 1.119615 1.146275 1.152476 1.184045 1.230195 1.298580 1.407921 1.594644 1.616636 1.661287 1.695416 1.732276 1.741231 22.373680 22.447492 22.522443 22.572556 22.611536 22.629521 41.440934 41.469966 41.482609 41.502266 41.514868 41.545776 29.119241 29.117560 29.118736 29.118357 29.118209 29.118015 15.955507 15.958697 15.957672 15.958536 15.958500 15.957850 2.562794 2.353244 2.477566 2.606765 2.661564 2.705744 1.751913 1.738569 1.709599 1.755433 1.650139 1.653776 1.506761 1.376274 1.447477 1.470958 1.653712 1.559019 1.732594 1.722657 1.615947 1.641022 1.933114 1.600672 1.889437 2.244874 1.947068 2.232042 2.156624 2.276040 2.282303 2.297569 2.257131 2.259776 2.221486 2.258064 2.080752 1.706610 1.897099 1.726315 1.925932 1.670368 1.284770 1.867187 1.747269 1.809670 1.699678 1.502897 1.547422 1.725871 1.543588 1.553355 1.507924 1.539307 1.880441 1.503346 1.808232 2.294683 2.037279 1.948531 2.602953 1.422686 1.817626 2.055966 2.139662 1.441981 1.962439 1.821274 1.880379 1.782748 2.429743 2.113647 2.311317 1.933411 3.225996 2.084526 1.839465 2.018455 2.497707 2.560404 2.546494 2.430282 2.451510 2.431707 2.661654 2.580866 2.559169 2.795337 2.914225 2.863534 2.993316 2.863485 2.813757 2.765306 2.652935 2.817420 3.073356 2.959253 2.827497 3.003156 2.914711 2.763248 2.782333 2.810653 2.740237 2.792573 2.894269 2.725766 2.801425 2.746159 2.846622 2.933578 2.989605 3.310764 4.712959 4.915686 4.836035 4.919710 4.814265 5.063397 57.416943 57.411029 57.401063 57.392260 57.389666 57.374640 105.851705 105.849225 105.849991 105.848590 105.846223 105.846900 6.833332140192D+02 PT3605.700S Wed Aug 9 16:53:07 2017 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 O O O O O O C C C C C C H H H H H H H H H H H H -0.391971 -0.384102 -0.409181 -0.412430 -0.392896 -0.133075 -0.166361 -0.147669 -0.155631 -0.152086 -0.379949 -0.158244 0.289511 0.214344 0.232581 0.232709 0.240468 0.203330 0.321321 0.350487 0.180539 0.325549 0.358483 0.334271 0.00000 -18.76070 -10.00655 -9.97556 -9.97485 -9.96892 -9.96698 -9.96584 -0.98768 -0.97344 -0.95569 -0.94069 -0.93317 -0.91950 -0.73194 -0.70138 -0.64949 -0.58671 -0.55442 -0.53681 -0.49546 -0.48103 -0.47384 -0.46832 -0.44785 -0.44405 -0.42409 -0.40677 -0.39430 -0.38525 -0.37804 -0.35961 -0.34117 -0.31617 -0.31233 -0.30507 -0.29815 -0.29064 -0.26645 -0.25198 -0.24446 -0.23416 -0.23014 -0.21988 -0.09109 -0.00161 0.03091 0.04093 0.06094 0.07083 0.08230 0.09715 0.10219 0.11381 0.11983 0.12319 0.12624 0.13857 0.14369 0.15446 0.15873 0.18490 0.19169 0.19807 0.22449 0.23075 0.24991 0.27138 0.27748 0.29981 0.30925 0.33198 0.34470 0.35729 0.36448 0.37088 0.39186 0.39656 0.40293 0.42225 0.43287 0.47210 0.48942 0.50077 0.50877 0.56226 0.60516 0.60653 0.61878 0.64370 0.64411 0.67909 0.71151 0.72224 0.75686 0.76078 0.77865 0.79258 0.81553 0.82691 0.84008 0.84353 0.87113 0.89371 0.92450 0.93777 0.95038 0.95595 0.97258 0.98380 1.01007 1.02850 1.05202 1.06624 1.08252 1.11961 1.14627 1.15248 1.18405 1.23019 1.29858 1.40792 1.59464 1.61664 1.66129 1.69542 1.73228 1.74123 22.37368 22.44749 22.52244 22.57256 22.61154 22.62952 41.44093 41.46997 41.48261 41.50227 41.51487 41.54578 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79650 -18.79045 -18.78302 -18.77487 -18.76802 -18.76070 -10.00655 -9.97556 -9.97485 -9.96892 -9.96698 -9.96584 -0.98768 -0.97344 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13235 0.85947 0.94272 0.92948 1.23429 1.04820 1.15266 0.46005 0.35365 0.35413 1.13233 0.85948 0.94171 0.92637 1.12735 0.98255 1.33342 0.41549 0.23200 0.51848 1.13233 0.85953 0.93910 0.92406 1.08574 1.27756 1.07892 0.31449 0.50895 0.36881 1.13232 0.85950 0.94147 0.91468 1.12688 1.33744 0.98421 0.38207 0.52934 0.26465 1.13237 0.85950 0.94594 0.91026 1.14511 1.02367 1.26345 0.42949 0.24559 0.50230 1.13258 0.85912 0.98160 0.86637 1.20847 0.95449 1.19173 0.33128 0.35359 0.32394 1.17443 0.81400 0.74308 0.56954 0.87262 0.71851 0.96454 0.03606 0.02308 0.24406 1.17445 0.81402 0.74263 0.55591 0.82966 0.77912 0.93853 0.01448 0.02124 0.17439 1.17444 0.81407 0.74550 0.54457 0.89220 0.92500 0.73347 0.06146 0.21087 0.02796 1.17440 0.81407 0.74574 0.54994 0.90675 0.91920 0.74823 0.08696 0.17960 0.02572 1.17441 0.81419 0.74288 0.62684 0.76836 0.93226 0.88673 0.07473 0.23054 0.13731 1.17469 0.81390 0.80412 0.45929 0.89104 0.63500 0.92820 0.07080 0.14662 0.13035 0.51023 0.20684 0.51322 0.25920 0.51763 0.25039 0.50928 0.25927 0.51136 0.23257 0.51235 0.26516 0.46855 0.16690 0.47117 0.15999 0.50937 0.29206 0.46887 0.15578 0.46727 0.16245 0.48623 0.15803 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 O O O O O O C C C C C C H H H H H H H H H H H H -0.466999 -0.469183 -0.489497 -0.472553 -0.457674 -0.203188 -0.159922 -0.044440 -0.129539 -0.150601 -0.388241 -0.053994 0.282928 0.227575 0.231977 0.231455 0.256071 0.222491 0.364552 0.368836 0.198569 0.375351 0.370278 0.355747 0.00000 -1.33114335e+00 9.92891379e-01 5.72993464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3834 2.5237 1.4564 4.4652 -84.3620 -68.9788 -69.5670 -5.6910 5.3185 0.3157 -10.0594 5.3238 4.7356 -5.6910 5.3185 0.3157 -44.8171 4.7355 -11.1190 -19.4161 14.6301 12.9070 5.2946 -0.8522 7.1212 9.2692 -2864.3332 -493.3749 -297.8568 -156.6969 42.8499 -114.1414 30.1643 11.9476 39.9409 -425.9462 -396.7838 -136.6968 17.2393 3.4969 -11.7324 0 -686.3311066 3.663E-9 1.242E-4 -7.4789468,3.9581482,3.5207987,-4.2310886,3.9541506,0.2347023 C01 [X(C6H12O6)] -1.3311434 0.9928914 0.5729935 @ -0.000081053 0.000140106 0.000032145 0.000354048 0.000013890 0.000106374 0.000010741 0.000036862 -0.000026755 -0.000020674 -0.000033692 0.000193905 -0.000319291 0.000138181 0.000231493 0.000132168 0.000099213 -0.000073001 -0.000041515 -0.000293093 0.000024733 -0.000093401 0.000191073 -0.000229251 -0.000116193 0.000063332 -0.000207264 -0.000005815 -0.000258981 -0.000184741 0.000442906 -0.000194504 -0.000144145 -0.000120342 -0.000059985 0.000092552 -0.000006940 0.000068183 0.000005344 0.000003292 0.000038885 0.000049788 -0.000031921 -0.000034065 0.000025389 0.000004696 0.000062106 0.000101629 0.000014571 -0.000037133 0.000004380 -0.000012705 0.000031878 0.000057983 0.000037810 -0.000086127 -0.000001143 -0.000125873 0.000064147 -0.000059366 0.000024834 0.000017740 0.000005412 -0.000022565 0.000029418 0.000018208 -0.000021590 -0.000024274 -0.000012402 -0.000005190 0.000026839 -0.000011263 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000111123 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8538.inp" -scrdir="/scratch/" chk=000111123-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 000111123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000477 0.000139 0.052038 0.018194 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.585100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.0809842128 144 336 144 48 48 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 24 24 24 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 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.728278 0.000000 2.674532 4.255051 0.000000 4.182059 3.122078 4.658013 0.000000 4.235928 6.232094 2.724726 5.532962 0.000000 5.728759 3.380469 6.372172 2.691332 7.915804 0.000000 1.475394 2.447603 2.406485 2.840872 3.821489 4.710530 0.000000 2.443199 1.463709 3.073814 2.497650 5.040783 3.510885 1.547694 0.000000 2.457478 3.834593 1.477298 3.475521 2.459308 5.605162 1.538900 2.583635 0.000000 3.831318 2.426918 4.004836 1.451336 5.540693 2.424548 2.576462 1.549384 3.214348 0.000000 3.090367 5.008245 2.453686 4.350296 1.480845 6.790195 2.561113 3.943062 1.541309 4.496754 0.000000 4.890390 2.673033 5.273757 2.448576 7.042839 1.254327 3.875227 2.511213 4.677994 1.530848 6.004930 0.000000 2.079510 2.720980 3.370043 2.430868 4.157726 4.587595 1.102164 2.162239 2.190784 2.742451 2.722500 4.015808 0.000000 2.776614 2.125045 2.699754 3.406120 5.091586 4.087643 2.181683 1.112970 2.753694 2.179722 4.249528 2.907175 3.078930 0.000000 3.411857 4.141317 2.124836 3.064695 2.824403 5.199055 2.188157 2.737549 1.109563 2.816941 2.181303 4.297047 2.654650 2.887445 0.000000 4.323520 3.350613 3.757325 2.089355 5.215212 3.103798 3.001065 2.170883 3.096561 1.111844 4.423908 2.149514 3.344901 2.356793 2.392691 0.000000 2.715891 5.063111 2.779117 4.931258 2.061422 7.278562 2.727697 4.240703 2.183238 5.064827 1.101848 6.506856 2.855744 4.568796 3.093518 5.167855 0.000000 3.703774 5.278308 3.419466 4.028458 2.153499 6.647605 2.940634 4.270388 2.197356 4.522563 1.106604 6.033425 2.694031 4.785338 2.472744 4.503053 1.804233 0.000000 1.000718 3.292892 2.058588 4.784485 3.961690 6.266498 1.983217 2.791899 2.412788 4.223881 3.117735 5.290037 2.851243 2.729618 3.408604 4.508591 2.767997 3.965095 0.000000 2.134758 0.996898 4.152399 3.818850 6.104079 4.350893 2.415639 1.988677 3.861723 3.255780 4.872269 3.665713 2.732835 2.508624 4.416431 4.107603 4.714149 5.242678 2.747588 0.000000 5.164688 2.907771 5.367448 3.461278 7.446021 2.074411 4.330985 2.812926 5.071272 2.263221 6.517729 1.112091 4.700970 2.802720 4.739389 2.604719 6.987211 6.706734 5.403709 3.842185 0.000000 3.414094 5.231066 0.997699 5.385260 2.104933 7.255543 3.218625 4.035463 1.996366 4.851718 2.391998 6.173698 4.056318 3.677173 2.538516 4.492080 2.737892 3.422932 2.752659 5.090188 6.286126 0.000000 4.853568 3.333374 5.583945 0.999702 6.514214 2.085527 3.640561 3.098808 4.441897 1.985021 5.293503 2.325039 3.141475 4.026804 4.058067 2.747247 5.807053 4.916607 5.531180 4.107266 3.432067 6.349759 0.000000 4.950734 6.654021 3.259392 5.517691 0.990131 7.929618 4.284876 5.365786 2.838970 5.600827 2.042041 7.100889 4.545396 5.428242 2.816967 5.134543 2.874016 2.327547 4.730509 6.658205 7.545037 2.671750 6.496646 0.000000 C6H12O6 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 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7031208 0.4621913 0.4143918 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= 4656 NPrTT= 23724 LenC2= 4338 LenP2D= 14978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.04D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.084794442414 -686.162822779367 -0.078028336953 -686.271641986751 -0.108819207383 -685.713438882520 0.558203104231 -686.268160311244 -0.554721428724 -686.330506594684 -0.062346283440 -686.330828980740 -0.000322386056 -686.330953197879 -0.000124217140 -686.330959840946 -0.000006643067 -686.331115863780 -0.000156022834 -686.331115815584 0.000000048196 -686.331116017399 -0.000000201815 -686.331116090841 -0.000000073442 -686.331116108601 -0.000000017760 -686.331116109373 -0.000000000772 -686.331116109404 -0.000000000030 -686.331116109392 0.000000000012 -686.331116109 17 6.833331207862e+02 -3.172620336594e+03 1.022875115485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 1.12D+02 4.19D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 4.07D+01 2.17D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 7.03D-02 2.87D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 2.22D-05 5.67D-04. 46 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 2.80D-09 5.42D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 3.74D-13 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.276 0.797 78.213 2.894 2.415 73.233 159.592 7.128 128.136 16.643 7.003 128.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.600S Wed Aug 9 16:58:21 2017 -18.79650 -18.79045 -18.78304 -18.77486 -18.76801 -18.76069 -10.00655 -9.97556 -9.97484 -9.96892 -9.96698 -9.96585 -0.98768 -0.97344 -0.95569 -0.94069 -0.93317 -0.91950 -0.73194 -0.70138 -0.64949 -0.58671 -0.55442 -0.53681 -0.49547 -0.48103 -0.47384 -0.46832 -0.44786 -0.44405 -0.42409 -0.40677 -0.39430 -0.38525 -0.37804 -0.35961 -0.34117 -0.31618 -0.31233 -0.30507 -0.29815 -0.29064 -0.26645 -0.25197 -0.24446 -0.23416 -0.23014 -0.21988 -0.09109 -0.00161 0.03091 0.04094 0.06093 0.07084 0.08230 0.09715 0.10219 0.11381 0.11983 0.12319 0.12624 0.13857 0.14371 0.15447 0.15873 0.18490 0.19169 0.19809 0.22450 0.23075 0.24992 0.27138 0.27749 0.29982 0.30925 0.33200 0.34470 0.35730 0.36449 0.37089 0.39185 0.39659 0.40295 0.42222 0.43287 0.47208 0.48942 0.50077 0.50875 0.56226 0.60516 0.60652 0.61877 0.64370 0.64412 0.67908 0.71151 0.72224 0.75685 0.76078 0.77864 0.79258 0.81552 0.82693 0.84008 0.84353 0.87112 0.89371 0.92450 0.93777 0.95039 0.95595 0.97259 0.98380 1.01007 1.02850 1.05203 1.06624 1.08252 1.11962 1.14628 1.15247 1.18403 1.23019 1.29858 1.40793 1.59464 1.61663 1.66129 1.69540 1.73229 1.74122 22.37368 22.44749 22.52245 22.57256 22.61154 22.62952 41.44093 41.46996 41.48259 41.50227 41.51487 41.54578 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 O O O O O O C C C C C C H H H H H H H H H H H H -0.466992 -0.469217 -0.489460 -0.472605 -0.457687 -0.203193 -0.160170 -0.044268 -0.129588 -0.150525 -0.388186 -0.053966 0.283011 0.227581 0.231979 0.231402 0.256063 0.222494 0.364560 0.368826 0.198542 0.375370 0.370281 0.355748 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.102432 -0.100391 -0.114090 -0.102324 -0.101939 -0.203193 0.122841 0.183313 0.102391 0.080876 0.090371 0.144576 0.00000 1.29200182e+00 -8.29596647e-01 8.53680781e-01 1.06275632e+02 7.96722182e-01 7.82126728e+01 2.89444200e+00 2.41518594e+00 7.32329496e+01 -9.1066 -0.0008 0.0009 0.0009 6.3456 15.8094 28.5303 52.0840 66.9105 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 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 27.8116 51.7496 66.8789 101.0617 111.2077 147.0940 174.7500 239.0540 256.9731 290.0667 297.9827 306.0037 312.7325 331.2188 391.4818 451.3977 484.2335 514.2414 542.1930 613.1556 640.8569 667.2589 709.5225 720.4433 809.3846 831.2730 890.8326 914.3720 933.6156 967.2182 1009.1846 1024.3357 1042.4561 1063.3824 1077.4028 1103.5479 1145.0171 1189.7071 1209.7640 1214.9574 1269.5553 1279.0311 1297.1288 1318.7900 1320.5729 1337.1602 1340.6029 1349.6907 1367.1504 1378.6660 1380.2266 1405.5193 1459.2939 1624.6359 2943.4857 2956.6784 2973.6604 2979.3996 3010.9431 3081.0443 3105.0133 3418.5910 3419.4660 3456.2561 3472.2246 3573.7153 5.4269 4.7830 6.6663 5.4591 5.8581 3.6395 4.5819 4.9668 4.0687 5.4798 6.6508 4.0903 3.2812 1.3023 4.9132 1.2266 2.5344 1.1435 3.0684 1.1350 2.7621 1.3343 3.4925 3.0617 3.9666 3.2825 2.3535 2.9111 4.1677 2.7975 2.5684 2.1614 3.7994 3.0276 2.7634 2.3314 1.3969 1.2131 1.5671 1.1802 1.1865 1.2054 1.2382 1.2462 1.3070 1.2090 1.1852 1.1841 1.3335 1.2559 1.4641 1.6498 1.0780 8.4633 1.0814 1.0843 1.0891 1.0843 1.0632 1.0859 1.1033 1.0645 1.0639 1.0648 1.0644 1.0666 0.0025 0.0075 0.0176 0.0329 0.0427 0.0464 0.0824 0.1672 0.1583 0.2717 0.3479 0.2257 0.1891 0.0842 0.4436 0.1473 0.3501 0.1782 0.5315 0.2514 0.6684 0.3500 1.0359 0.9363 1.5310 1.3364 1.1004 1.4340 2.1403 1.5420 1.5412 1.3362 2.4327 2.0171 1.8899 1.6728 1.0790 1.0116 1.3513 1.0265 1.1267 1.1619 1.2275 1.2770 1.3429 1.2736 1.2550 1.2709 1.4685 1.4065 1.6433 1.9203 1.3525 13.1614 5.5201 5.5847 5.6742 5.6712 5.6788 6.0735 6.2670 7.3298 7.3296 7.4941 7.5611 8.0259 6.3990 4.0041 1.7351 0.5218 3.9748 3.4745 6.2976 1.4680 8.3145 47.0768 15.8123 16.1675 33.8854 70.9759 2.2042 122.6043 5.9955 97.2911 11.0928 55.3024 64.2999 243.3598 33.6721 46.4089 53.3560 23.2847 50.2825 26.0215 58.5677 50.8360 19.4058 18.8980 96.9763 4.3642 33.3348 50.7456 54.3340 43.8043 7.8042 54.1688 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