Gaussian 09 GINC-KIMIK2019 CBGUSER 000188315 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.06059999999997 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1469.inp" -scrdir="/scratch/" chk=000188315.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188315 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 10 11 11 7 20 8 21 9 22 11 23 12 24 12 8 9 13 10 14 11 15 12 16 17 18 19 1.4395 1.0047 1.4196 1.0031 1.4248 1.001 1.4313 0.9973 1.3702 0.999 1.2153 1.5531 1.5515 1.1122 1.5421 1.1179 1.5413 1.1144 1.4921 1.121 1.1136 1.106 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 8 8 8 12 12 16 4 4 4 9 9 18 5 5 6 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 20 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 12 16 17 16 17 17 9 18 19 18 19 19 6 10 10 109.6457 110.1677 109.3803 109.1567 112.8847 106.048 107.1516 109.5463 111.9417 112.559 109.386 109.7895 109.5627 103.3121 113.6978 111.8486 108.1054 107.6536 109.8676 103.5272 112.7716 110.4932 112.0345 115.6805 107.7521 110.3079 108.833 109.0721 104.5996 108.0379 103.4312 110.6716 111.7377 112.0761 110.5241 118.9737 109.7583 131.2515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 22 22 22 23 23 23 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 8 8 16 16 17 17 1 1 1 2 2 2 3 3 3 4 4 4 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 11 11 11 12 12 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 9 18 19 6 10 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 12 16 17 12 16 17 12 16 17 4 18 19 4 18 19 4 18 19 5 6 5 6 5 6 89.5203 -150.7646 -32.197 -33.8988 91.6338 -153.3427 -90.3384 32.8157 152.6323 -70.7577 170.6729 52.2897 0.7088 179.3967 30.2498 -92.8812 144.3237 -86.2825 150.5865 27.7914 150.017 26.886 -95.9091 93.8245 -27.5336 -153.7801 -150.3119 88.33 -37.9165 -24.8469 -146.205 87.5485 -70.9929 51.0153 164.6361 52.2621 174.2703 -72.1089 177.0894 -60.9023 52.7184 -43.5553 69.5751 -165.7437 76.5375 -170.3321 -45.6509 -158.0468 -44.9164 79.7648 159.3457 -22.1812 37.9156 -143.6112 -75.6445 102.8287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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= 4379 LenP2D= 15255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.55D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00430 0.00600 0.00722 0.00910 0.01157 0.01267 0.02086 0.02582 0.02829 0.03765 0.04080 0.04242 0.04348 0.04622 0.04986 0.05244 0.05596 0.05780 0.06227 0.07257 0.07671 0.07830 0.07980 0.10127 0.11480 0.13362 0.14113 0.15336 0.16045 0.16464 0.16731 0.17509 0.17770 0.18092 0.19990 0.20189 0.22494 0.23407 0.23915 0.25259 0.25610 0.28167 0.28528 0.29792 0.31530 0.31682 0.32069 0.32225 0.32378 0.32936 0.33168 0.33246 0.37428 0.40511 0.41576 0.42261 0.46436 0.46918 0.47839 0.47903 0.48091 0.49958 0.53714 0.90408 1.01701 RFO step: Lambda=-1.96130483D-06. 1 2 3 0.00158734 0.00000160 0.00000000 0.00000119 0.00000064 0.00000064 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 2.80359 1.90267 2.76629 1.88938 2.76930 1.88835 2.78615 1.89399 2.61855 1.88338 2.38246 2.95937 2.92963 2.09325 2.92873 2.09143 2.92768 2.09043 2.86418 2.08668 2.09663 2.08170 2.09275 1.86684 1.84504 1.83617 1.83313 1.92205 1.89317 1.88588 1.91244 1.99108 1.92250 1.85753 1.92619 1.92327 1.85481 2.00473 1.89613 1.85106 1.91724 1.89931 1.84638 1.98102 1.88882 1.92632 2.03147 1.89681 1.92106 1.87700 1.87470 1.85459 1.89712 1.84009 1.95200 1.91731 1.94198 1.91256 2.10450 1.94626 2.23225 1.21590 -2.90051 -0.88343 -0.41616 1.81622 -2.46889 -1.63558 0.54296 2.61277 -1.02062 -3.07544 1.13037 -0.00543 3.11683 0.60065 -1.58621 2.62776 -1.50201 2.59431 0.52509 2.69371 0.50685 -1.56237 1.44537 -0.68526 -2.82980 -2.73108 1.42148 -0.72307 -0.60736 -2.73799 1.40065 -1.17973 0.94145 2.96582 1.00865 3.12983 -1.12899 3.10299 -1.05901 0.96535 -0.83903 1.16611 -2.99601 1.30154 -2.97651 -0.85545 -2.85790 -0.85275 1.26831 2.83282 -0.32986 0.70121 -2.46148 -1.28866 1.83185 0.00004 0.00033 -0.00004 0.00025 0.00005 0.00030 0.00009 0.00022 -0.00012 0.00006 -0.00006 0.00005 -0.00030 0.00008 -0.00011 0.00002 0.00003 0.00000 -0.00015 0.00005 0.00000 -0.00002 0.00002 0.00033 -0.00008 0.00015 0.00028 -0.00014 -0.00004 -0.00013 0.00007 0.00015 -0.00004 -0.00001 -0.00005 0.00008 0.00001 -0.00006 0.00005 -0.00001 0.00008 0.00007 -0.00004 -0.00030 0.00010 0.00011 -0.00010 0.00007 0.00002 0.00000 -0.00002 0.00003 -0.00020 0.00009 0.00006 0.00011 -0.00001 -0.00005 -0.00009 0.00006 0.00003 -0.00006 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00013 -0.00015 -0.00001 0.00001 -0.00007 -0.00009 -0.00005 0.00005 -0.00005 -0.00006 -0.00004 0.00006 0.00004 0.00006 -0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00002 -0.00008 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00007 -0.00006 -0.00007 0.00002 -0.00004 -0.00005 0.00003 -0.00003 0.00003 0.00003 -0.00009 -0.00003 -0.00003 -0.00009 -0.00003 -0.00002 -0.00002 0.00009 -0.00005 0.00006 -0.00008 0.00004 0.00047 0.00026 -0.00001 0.00023 0.00004 0.00028 0.00029 0.00020 0.00000 0.00003 -0.00004 0.00003 -0.00018 0.00001 0.00004 0.00009 0.00021 0.00009 -0.00023 -0.00002 0.00004 -0.00001 -0.00007 0.00042 -0.00005 0.00029 0.00030 -0.00029 -0.00011 -0.00025 -0.00023 0.00022 0.00039 -0.00005 -0.00001 0.00029 -0.00041 0.00014 0.00012 -0.00018 -0.00009 -0.00013 0.00015 0.00014 -0.00007 0.00002 0.00038 0.00011 -0.00025 -0.00009 -0.00025 0.00006 0.00004 -0.00005 -0.00004 0.00003 -0.00004 0.00005 0.00004 -0.00012 0.00009 0.00068 0.00073 0.00041 -0.00194 -0.00155 -0.00184 -0.00109 -0.00106 -0.00103 -0.00015 -0.00018 -0.00019 -0.00051 0.00072 0.00045 -0.00004 0.00001 0.00070 0.00021 0.00026 0.00033 -0.00016 -0.00011 -0.00104 -0.00089 -0.00096 -0.00122 -0.00107 -0.00113 -0.00062 -0.00047 -0.00053 -0.00022 0.00003 0.00003 0.00011 0.00036 0.00036 0.00022 0.00046 0.00047 0.00064 0.00063 0.00069 0.00052 0.00050 0.00056 0.00053 0.00052 0.00058 -0.00113 0.00022 -0.00147 -0.00012 -0.00138 -0.00003 -0.00057 0.00020 -0.00008 0.00013 -0.00005 0.00016 -0.00030 0.00009 -0.00022 0.00010 -0.00006 0.00032 -0.00050 0.00021 -0.00029 -0.00008 -0.00004 -0.00011 0.00003 0.00020 -0.00004 -0.00005 0.00017 0.00102 -0.00036 0.00011 0.00094 -0.00030 0.00005 0.00012 0.00043 -0.00011 -0.00056 0.00011 0.00012 0.00003 0.00048 0.00001 -0.00033 -0.00030 -0.00002 0.00002 0.00016 -0.00101 0.00036 0.00057 -0.00043 0.00039 0.00002 -0.00029 -0.00018 0.00059 -0.00063 0.00024 0.00040 0.00075 -0.00029 -0.00042 -0.00065 0.00035 0.00033 -0.00071 -0.00074 -0.00032 0.00290 0.00303 0.00296 0.00203 0.00076 0.00152 -0.00184 -0.00253 -0.00239 -0.00104 0.00051 0.00022 0.00007 0.00067 0.00010 -0.00005 0.00055 0.00044 0.00029 0.00090 -0.00086 -0.00017 -0.00048 -0.00078 -0.00009 -0.00040 -0.00148 -0.00079 -0.00110 -0.00214 -0.00253 -0.00159 -0.00195 -0.00233 -0.00139 -0.00257 -0.00295 -0.00201 0.00011 0.00046 0.00024 -0.00058 -0.00024 -0.00046 -0.00040 -0.00006 -0.00028 0.00082 0.00250 0.00084 0.00251 0.00039 0.00206 -0.00009 0.00046 -0.00009 0.00037 -0.00001 0.00043 -0.00001 0.00029 -0.00022 0.00013 -0.00011 0.00035 -0.00068 0.00023 -0.00025 0.00001 0.00016 -0.00002 -0.00021 0.00017 0.00000 -0.00006 0.00010 0.00144 -0.00041 0.00040 0.00125 -0.00059 -0.00006 -0.00012 0.00020 0.00011 -0.00017 0.00006 0.00011 0.00033 0.00007 0.00015 -0.00022 -0.00047 -0.00011 -0.00011 0.00031 -0.00087 0.00029 0.00058 -0.00004 0.00050 -0.00023 -0.00038 -0.00043 0.00065 -0.00058 0.00020 0.00036 0.00078 -0.00033 -0.00037 -0.00061 0.00024 0.00042 -0.00004 -0.00002 0.00009 0.00096 0.00147 0.00112 0.00094 -0.00030 0.00049 -0.00199 -0.00271 -0.00258 -0.00155 0.00123 0.00067 0.00003 0.00069 0.00080 0.00016 0.00082 0.00077 0.00013 0.00079 -0.00190 -0.00106 -0.00144 -0.00200 -0.00116 -0.00153 -0.00210 -0.00126 -0.00164 -0.00236 -0.00250 -0.00156 -0.00183 -0.00197 -0.00103 -0.00235 -0.00249 -0.00154 0.00076 0.00109 0.00093 -0.00007 0.00026 0.00010 0.00013 0.00046 0.00030 -0.00030 0.00272 -0.00063 0.00239 -0.00099 0.00203 2.80349 1.90314 2.76621 1.88975 2.76930 1.88879 2.78614 1.89429 2.61833 1.88351 2.38236 2.95971 2.92895 2.09348 2.92847 2.09144 2.92784 2.09040 2.86397 2.08685 2.09663 2.08165 2.09285 1.86828 1.84463 1.83658 1.83438 1.92146 1.89311 1.88575 1.91264 1.99119 1.92233 1.85759 1.92630 1.92359 1.85488 2.00487 1.89591 1.85059 1.91713 1.89919 1.84669 1.98014 1.88911 1.92691 2.03142 1.89730 1.92083 1.87662 1.87426 1.85524 1.89653 1.84029 1.95236 1.91809 1.94165 1.91219 2.10389 1.94649 2.23266 1.21586 -2.90053 -0.88334 -0.41520 1.81769 -2.46777 -1.63463 0.54266 2.61326 -1.02260 -3.07815 1.12779 -0.00698 3.11807 0.60132 -1.58618 2.62844 -1.50121 2.59447 0.52591 2.69448 0.50698 -1.56158 1.44347 -0.68632 -2.83124 -2.73307 1.42032 -0.72460 -0.60946 -2.73925 1.39902 -1.18209 0.93895 2.96426 1.00682 3.12786 -1.13001 3.10065 -1.06150 0.96381 -0.83828 1.16720 -2.99509 1.30147 -2.97624 -0.85534 -2.85777 -0.85229 1.26861 2.83252 -0.32714 0.70058 -2.45908 -1.28965 1.83388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000099 0.005569 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.191648e-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 10 11 11 7 20 8 21 9 22 11 23 12 24 12 8 9 13 10 14 11 15 12 16 17 18 19 1.4836 1.0069 1.4639 0.9998 1.4655 0.9993 1.4744 1.0023 1.3857 0.9966 1.2607 1.566 1.5503 1.1077 1.5498 1.1067 1.5493 1.1062 1.5157 1.1042 1.1095 1.1016 1.1074 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 8 8 8 12 12 16 4 4 4 9 9 18 5 5 6 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 20 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 12 16 17 16 17 17 9 18 19 18 19 19 6 10 10 106.962 105.7129 105.205 105.0308 110.1254 108.4705 108.0527 109.5748 114.0804 110.1513 106.4288 110.3626 110.195 106.273 114.8623 108.6401 106.0577 109.85 108.8223 105.7899 113.5039 108.2216 110.3701 116.3946 108.6789 110.0686 107.5442 107.4122 106.26 108.6968 105.4294 111.8414 109.8537 111.2671 109.5817 120.5787 111.5122 127.8982 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 20 20 20 21 21 21 22 22 22 23 23 23 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 8 8 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 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 11 11 11 12 12 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 9 18 19 6 10 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 12 16 17 12 16 17 12 16 17 4 18 19 4 18 19 4 18 19 5 6 5 6 5 69.6657 -166.187 -50.6169 -23.844 104.0615 -141.4571 -93.7117 31.1092 149.7006 -58.4769 -176.2097 64.7652 -0.311 178.5814 34.4149 -90.883 150.5593 -86.059 148.6431 30.0854 154.3383 29.0404 -89.5173 82.8138 -39.2626 -162.1357 -156.4791 81.4445 -41.4287 -34.7989 -156.8752 80.2516 -67.5936 53.9411 169.9287 57.7916 179.3263 -64.6861 177.7885 -60.6769 55.3108 -48.0729 66.8133 -171.659 74.5725 -170.5412 -49.0135 -163.7453 -48.8591 72.6686 162.3086 -18.8997 40.1761 -141.0322 -73.8345 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533511 0.000000 3.127792 4.551178 0.000000 2.649846 4.231222 2.664348 0.000000 4.535104 4.113598 6.622897 7.157228 0.000000 2.642189 3.411699 5.047575 5.263065 2.228786 0.000000 1.439515 2.433214 2.403681 3.110312 4.410181 2.966486 0.000000 2.391749 1.419644 3.726980 4.252909 3.719032 3.030864 1.553112 0.000000 2.407579 3.230523 1.424773 2.406283 5.917500 4.498020 1.551452 2.572917 0.000000 3.273122 2.420634 4.793514 5.568472 2.342224 2.468709 2.591401 1.542083 3.896399 0.000000 2.657583 3.395235 2.428585 1.431286 6.765025 5.194380 2.575565 3.379277 1.541257 4.855898 0.000000 3.193272 3.085954 5.310333 5.799730 1.370177 1.215272 3.066309 2.568780 4.594916 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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 1.13223 0.85964 0.92745 0.92057 1.22723 1.11035 1.13932 0.48084 0.37407 0.36939 1.13227 0.85955 0.93954 0.89640 1.33056 0.97911 1.15799 0.52650 0.22419 0.38456 1.13228 0.85953 0.93966 0.90021 1.23417 1.14163 1.08848 0.43597 0.40738 0.30400 1.13227 0.85958 0.93934 0.89494 1.17943 1.25900 1.02628 0.41847 0.47354 0.27173 1.13232 0.85940 0.95268 0.87799 1.05811 1.23246 1.17298 0.25796 0.47353 0.38217 1.13239 0.85932 0.96541 0.83564 1.25453 1.06485 1.11035 0.41374 0.36411 0.26046 1.17445 0.81402 0.74570 0.56258 0.91558 0.78164 0.85308 0.07070 0.06052 0.13509 1.17441 0.81412 0.74216 0.54479 0.87844 0.75383 0.92683 0.04198 0.05913 0.17043 1.17442 0.81402 0.74582 0.54093 0.85543 0.85680 0.84738 0.01961 0.12528 0.14095 1.17422 0.81412 0.72701 0.64774 0.90966 0.91860 0.87394 0.10585 0.20059 0.14830 1.17437 0.81423 0.74653 0.60811 0.92993 0.90783 0.76513 0.19773 0.17049 0.06991 1.17463 0.81395 0.81541 0.20583 0.80337 0.74740 0.90156 0.03699 0.15656 0.11821 0.51042 0.24783 0.51319 0.25682 0.51409 0.27551 0.49583 0.22093 0.50022 0.24497 0.51469 0.25331 0.51334 0.26639 0.45490 0.13825 0.46669 0.17409 0.46943 0.17639 0.46821 0.15794 0.46807 0.15010 4.5256 0.2011 -0.8937 4.6174 -75.0310 -74.9810 -70.0029 -1.3760 -6.8213 -5.6606 -1.6927 -1.6427 3.3354 -1.3760 -6.8213 -5.6606 98.5367 11.2071 -24.7165 26.6512 7.2526 -19.3834 4.5972 -12.5139 -7.3658 -6.5873 -2212.5071 -389.2465 -423.3372 28.1001 -137.5113 -118.0354 -6.8054 49.8878 -16.9507 -454.3483 -361.3679 -132.9367 -13.3148 7.5038 -21.5835 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:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675150 0.000000 3.113120 4.668318 0.000000 2.676424 4.143518 2.740277 0.000000 4.672604 4.215062 6.811281 7.280637 0.000000 2.661899 3.361015 5.220159 5.332986 2.299354 0.000000 1.483594 2.488111 2.468571 3.144145 4.528596 3.063729 0.000000 2.475005 1.463860 3.844134 4.227211 3.789230 3.029597 1.566029 0.000000 2.455601 3.309483 1.465452 2.457317 6.033856 4.592118 1.550295 2.614774 0.000000 3.352906 2.472087 4.925400 5.586763 2.399503 2.496843 2.625879 1.549817 3.937429 0.000000 2.794785 3.397701 2.452091 1.474369 6.892034 5.286327 2.592173 3.367225 1.549260 4.868207 0.000000 3.303759 3.123453 5.502908 5.901282 1.385676 1.260744 3.179910 2.605311 4.706704 1.515659 5.539118 0.000000 2.128200 3.402115 2.489743 3.894252 4.359515 3.022867 1.107699 2.207861 2.145176 2.694045 3.475809 3.111993 0.000000 3.370639 2.067778 3.934722 4.600964 4.525622 4.084416 2.187520 1.106737 2.654941 2.139086 3.447985 3.501382 2.731126 0.000000 3.386083 3.554264 2.062395 3.405866 6.255037 5.173542 2.167858 2.706015 1.106206 3.968416 2.194763 5.028866 2.595506 2.288605 0.000000 4.241199 2.663128 5.848329 6.344852 2.500014 3.256816 3.556525 2.171958 4.730369 1.104221 5.511371 2.127328 3.752057 2.453157 4.618605 0.000000 3.915684 3.424384 4.862963 6.050805 2.751813 3.086989 2.922562 2.193851 4.091540 1.109490 5.282182 2.129463 2.607254 2.440952 3.964720 1.770969 0.000000 3.872473 4.309139 2.758174 2.061910 7.889513 6.357458 3.529968 4.244276 2.184702 5.759441 1.101589 6.552586 4.303407 4.094382 2.462517 6.349309 6.079484 0.000000 2.902960 2.670208 3.419992 2.148275 6.585742 5.142489 2.786127 3.052611 2.207091 4.582308 1.107437 5.291893 3.838406 3.137044 2.638130 5.046241 5.176562 1.804894 0.000000 1.006852 2.939460 3.868624 3.626932 3.927884 1.747920 2.021478 2.703382 3.309753 3.099923 3.792521 2.625217 2.314537 3.744140 4.146722 4.008274 3.688460 4.872042 3.815748 0.000000 2.013044 0.999817 4.469673 3.539479 4.424892 3.074460 2.386059 1.983748 3.243478 2.978855 3.136046 3.227523 3.349430 2.799199 3.782255 3.382520 3.927235 4.155263 2.489916 2.309078 0.000000 3.046168 4.935223 0.999272 2.112402 7.225085 5.396523 2.884183 4.345074 1.978443 5.481595 2.370669 5.876255 3.047922 4.586304 2.819649 6.419729 5.555689 2.687509 3.412508 3.849247 4.545594 0.000000 1.853086 3.708713 2.936711 1.002257 6.503601 4.454343 2.714614 3.819066 2.565571 5.030834 1.986134 5.138209 3.446689 4.415780 3.623665 5.830781 5.563112 2.868107 2.398297 2.725785 2.960633 2.372358 0.000000 4.992484 4.860487 7.315028 7.654851 0.996641 2.374688 5.092300 4.544218 6.635532 3.274248 7.439917 1.965641 4.886404 5.379999 6.976191 3.456352 3.628226 8.478967 7.163199 4.119759 4.901301 7.634217 6.801185 0.000000 1.8474770 0.4696911 0.4627383 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. 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= 4362 LenP2D= 15139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.93D-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 -686.073669847651 -686.172771146482 -0.099101298832 -686.307815771518 -0.135044625036 -685.865023122653 0.442792648866 -686.308432056109 -0.443408933457 -686.357167633241 -0.048735577132 -686.357522440348 -0.000354807108 -686.357646630989 -0.000124190641 -686.357647749943 -0.000001118954 -686.357605482111 0.000042267832 -686.357605557225 -0.000000075114 -686.357605596881 -0.000000039656 -686.357605619717 -0.000000022836 -686.357605624478 -0.000000004761 -686.357605624724 -0.000000000246 -686.357605624730 -0.000000000006 -686.357605625 16 6.839147762156e+02 -3.222463977423e+03 1.047372171830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. 1.78050352e+00 7.91017903e-02 -3.51589584e-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 -0.003253393 0.022179516 -0.031805414 -0.001088562 0.032838385 0.011423249 -0.017089848 -0.020043951 -0.020741642 -0.014914854 0.011680807 -0.027401916 0.027342070 0.000562744 0.005337050 -0.041029744 0.019786293 -0.051448966 -0.001545684 -0.010098063 0.016956814 0.006841521 -0.015881866 0.004813337 0.010856218 -0.006051296 0.009621401 -0.000033587 -0.009399658 0.022643258 -0.000709663 0.000904968 0.013430859 0.033844964 -0.014699840 0.033273544 -0.003044383 -0.000743517 0.006577746 0.002121953 -0.002428615 -0.010025180 0.002646948 0.007763205 -0.001567458 -0.004398565 -0.001646141 -0.009484865 -0.000493673 0.002526449 -0.003215503 0.005531466 -0.002199160 0.003287457 0.001142867 -0.002177869 0.004963991 0.000043128 -0.000928377 0.008330048 -0.001426039 -0.008810226 0.001815706 0.001562286 0.002362568 0.006233355 0.002048605 -0.003709076 0.005379020 -0.004954032 -0.001787279 0.001604110 0.051448966 0.014618197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.374995260022 -686.375072684542 -0.000077424520 -686.375071026835 0.000001657707 -686.375073521869 -0.000002495034 -686.375073489213 0.000000032655 -686.375073561222 -0.000000072009 -686.375073561940 -0.000000000718 -686.375073561928 0.000000000012 -686.375073561933 -0.000000000004 -686.375073562 9 6.833672617895e+02 -3.198055767167e+03 1.035323826951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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. (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 -18.848088 -18.810766 -18.783978 -18.767497 -18.748975 -18.748726 -10.081674 -9.978892 -9.970933 -9.957294 -9.945598 -9.941280 -1.059457 -0.978691 -0.961926 -0.936462 -0.923710 -0.903591 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1.343129 1.518737 1.595499 1.667990 1.697089 1.747894 1.794156 22.321825 22.445245 22.520574 22.588527 22.620658 22.624748 41.413117 41.486384 41.488690 41.507678 41.512820 41.548949 29.115659 29.117018 29.118325 29.118176 29.118596 29.118197 15.958547 15.960016 15.959120 15.958840 15.954741 15.959020 2.510168 2.742701 2.448153 2.453852 2.647407 2.669027 1.609956 1.706335 1.758435 1.747196 1.812983 1.630818 1.535958 1.703698 1.486577 1.793826 1.598456 1.635671 1.573342 1.536504 1.546415 1.758378 1.627508 1.959425 1.688802 1.717510 1.888816 2.401034 2.167414 2.251733 2.305622 2.168914 2.304097 2.288920 2.250163 2.301566 2.273414 1.611378 1.908000 1.910297 1.474430 1.658715 1.622469 2.327093 1.724581 1.518480 1.565918 1.683705 1.451002 1.943424 1.557008 1.918897 1.513540 2.078436 1.533280 1.865521 1.945472 1.795192 1.689139 1.799905 1.563959 1.855349 1.976924 2.044513 2.178807 1.297932 2.325502 1.934895 1.994199 2.175831 2.079720 1.776238 2.176670 2.934248 2.157605 1.996394 2.150700 2.121626 2.540022 2.566322 2.338087 2.421843 2.539649 2.508119 2.356634 2.575893 2.867326 2.776353 2.707783 3.023405 2.806130 2.601685 2.945602 2.890981 2.706572 2.933367 2.897839 2.672062 2.926511 3.078580 2.824256 2.850883 2.855169 2.986966 2.865493 2.909501 2.757788 2.725824 2.670377 2.867198 3.278847 2.869258 2.919732 3.050126 4.807180 4.928485 5.171195 4.868023 4.975204 4.952220 57.407484 57.412995 57.406068 57.398483 57.379261 57.376211 105.855177 105.850507 105.844327 105.848388 105.847962 105.845864 6.833672617895D+02 PT1619.100S 2017-10-25T20:15:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C H H H H H H H H H H H H -0.541089 -0.430661 -0.443312 -0.454574 -0.399610 -0.260801 -0.113373 -0.106123 -0.120639 -0.520030 -0.384260 0.226084 0.241748 0.229985 0.210394 0.283239 0.254815 0.232002 0.220275 0.406851 0.359213 0.354179 0.373852 0.381834 0.00000 -18.74873 -10.08167 -9.97889 -9.97093 -9.95729 -9.94560 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1.79416 22.32183 22.44525 22.52057 22.58853 22.62066 22.62475 41.41312 41.48638 41.48869 41.50768 41.51282 41.54895 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 -18.84809 -18.81077 -18.78398 -18.76750 -18.74898 -18.74873 -10.08167 -9.97889 -9.97093 -9.95729 -9.94560 -9.94128 -1.05946 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0.00228 -0.09844 0.13410 -0.25294 -0.36864 -0.09914 0.10235 0.32756 -0.17173 0.17660 -0.00475 -0.25428 -0.43562 0.14983 0.12323 -0.42102 -0.18405 -0.06918 -0.19067 0.07648 0.41111 -0.15362 0.09831 0.37767 -0.04549 0.11238 -0.02291 0.14935 0.06032 -0.02035 -0.29261 -1.02010 -0.29355 -0.55437 -0.86532 -0.30251 -0.31930 -1.41994 -0.11755 -0.15391 0.50314 -0.24629 -0.11720 0.03433 0.14279 0.18902 0.24356 -0.14586 -0.07632 -0.00209 -0.36607 0.01600 -0.34035 -0.03622 0.13028 0.05244 0.37824 0.04364 0.31496 0.23245 -0.02748 0.33317 -0.06667 0.10537 0.01101 0.00250 -0.04198 0.02545 -0.04312 -0.04045 -0.01057 -0.00304 0.00045 -0.00116 -0.00420 0.00003 -0.00179 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 1.13227 0.85960 0.92997 0.92947 1.16834 1.12950 1.15814 0.44223 0.40320 0.39899 1.13235 0.85947 0.94476 0.91433 1.30095 0.97864 1.15938 0.50549 0.25893 0.38737 1.13235 0.85946 0.94457 0.91471 1.20124 1.12873 1.10784 0.41873 0.40335 0.33436 1.13235 0.85949 0.94472 0.91192 1.15025 1.26434 1.02193 0.39844 0.48797 0.28568 1.13237 0.85935 0.95645 0.88822 1.04469 1.23642 1.16597 0.25912 0.47393 0.37583 1.13248 0.85926 0.96669 0.86394 1.23138 1.05997 1.10339 0.41898 0.37243 0.28667 1.17449 0.81401 0.74232 0.57129 0.91026 0.80571 0.81671 0.06156 0.10479 0.09832 1.17445 0.81411 0.73909 0.56538 0.87052 0.74502 0.92681 0.04490 0.05126 0.16255 1.17444 0.81403 0.74245 0.55598 0.84863 0.85620 0.84295 0.02449 0.12097 0.15434 1.17424 0.81413 0.72899 0.64694 0.90170 0.91814 0.87518 0.10330 0.18762 0.15366 1.17440 0.81423 0.74219 0.62673 0.92748 0.88346 0.77702 0.20221 0.15990 0.08233 1.17473 0.81397 0.81639 0.23585 0.79305 0.73126 0.87881 0.02549 0.15715 0.11821 0.51228 0.25347 0.51685 0.25955 0.51626 0.27909 0.50249 0.21264 0.50202 0.24367 0.51576 0.24831 0.51233 0.26775 0.45178 0.13739 0.47112 0.17315 0.47193 0.17113 0.46479 0.15389 0.46919 0.14295 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 -0.551712 -0.441676 -0.445360 -0.457088 -0.392342 -0.295180 -0.099468 -0.094088 -0.134492 -0.503920 -0.389978 0.255098 0.234247 0.223596 0.204650 0.284872 0.254314 0.235933 0.219919 0.410830 0.355732 0.356937 0.381315 0.387861 0.00000 2.03986047e+00 -2.38196983e-01 5.00551288e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1848 -0.6054 0.1272 5.2216 -74.0411 -77.1027 -70.9582 -0.7359 -8.3631 -5.6606 -0.0071 -3.0687 3.0758 -0.7359 -8.3631 -5.6606 105.7887 2.4972 -15.7773 28.4285 2.5049 -18.2089 6.9179 -14.0928 -5.0345 -5.6128 -2253.3288 -409.7705 -421.1271 41.6674 -142.8089 -124.5528 -12.4451 48.4644 -14.3076 -487.9828 -371.6483 -140.6677 -12.7647 3.3697 -24.8921 0 -686.3750736 4.702E-9 1.291E-4 -0.0052773,-2.2815017,2.286779,-0.5470993,-6.217787,-4.2085397 C01 [X(C6H12O6)] 2.0398605 -0.238197 0.0500551 @ -0.000208472 -0.000143895 0.000219728 0.000067341 -0.000108693 0.000202514 0.000139753 -0.000063049 0.000120865 0.000103296 -0.000154739 0.000011116 -0.000072425 0.000036931 0.000116369 0.000074831 0.000098232 0.000084858 -0.000380859 -0.000005295 0.000084115 0.000147211 0.000119914 -0.000025014 0.000274057 -0.000141520 0.000019481 -0.000052116 0.000082088 0.000132054 -0.000200166 0.000006417 0.000027708 -0.000034822 -0.000351285 -0.000053692 0.000032536 -0.000083454 -0.000015541 0.000011112 -0.000035793 0.000010952 0.000024825 -0.000012131 -0.000015675 0.000052498 0.000082111 -0.000000325 -0.000025796 0.000005914 -0.000081747 0.000012967 0.000089904 0.000037033 0.000034975 -0.000025190 0.000034934 0.000235616 0.000194154 -0.000220895 -0.000100262 0.000070741 -0.000222540 -0.000196878 0.000120122 -0.000213234 0.000104438 0.000183814 -0.000195517 -0.000043660 0.000034703 -0.000057545 168.06059999999997 AuxInfo=1/0/N:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000188315 EM64L-G09RevD.01 25-Oct-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:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2245.inp" -scrdir="/scratch/" chk=000188315-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 000188315 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| 0.000403 0.000148 0.078159 0.022606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.9895937450 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:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675150 0.000000 3.113120 4.668318 0.000000 2.676425 4.143519 2.740278 0.000000 4.672604 4.215062 6.811281 7.280637 0.000000 2.661898 3.361014 5.220159 5.332986 2.299354 0.000000 1.483593 2.488111 2.468571 3.144145 4.528595 3.063729 0.000000 2.475005 1.463859 3.844134 4.227212 3.789230 3.029597 1.566029 0.000000 2.455601 3.309483 1.465452 2.457317 6.033856 4.592118 1.550296 2.614774 0.000000 3.352906 2.472087 4.925400 5.586763 2.399502 2.496843 2.625880 1.549817 3.937429 0.000000 2.794785 3.397701 2.452092 1.474369 6.892034 5.286327 2.592173 3.367225 1.549259 4.868207 0.000000 3.303760 3.123454 5.502908 5.901282 1.385675 1.260744 3.179910 2.605312 4.706705 1.515659 5.539119 0.000000 2.128200 3.402114 2.489743 3.894253 4.359514 3.022867 1.107699 2.207861 2.145176 2.694045 3.475809 3.111993 0.000000 3.370639 2.067778 3.934722 4.600964 4.525623 4.084416 2.187521 1.106738 2.654941 2.139087 3.447985 3.501382 2.731126 0.000000 3.386083 3.554264 2.062395 3.405866 6.255036 5.173542 2.167858 2.706014 1.106206 3.968416 2.194763 5.028866 2.595506 2.288604 0.000000 4.241198 2.663128 5.848329 6.344852 2.500013 3.256816 3.556525 2.171958 4.730370 1.104221 5.511371 2.127328 3.752056 2.453157 4.618605 0.000000 3.915683 3.424383 4.862962 6.050805 2.751813 3.086989 2.922561 2.193851 4.091540 1.109490 5.282182 2.129462 2.607254 2.440952 3.964720 1.770969 0.000000 3.872473 4.309139 2.758175 2.061910 7.889513 6.357458 3.529968 4.244277 2.184702 5.759442 1.101589 6.552587 4.303407 4.094383 2.462517 6.349310 6.079484 0.000000 2.902959 2.670208 3.419992 2.148276 6.585742 5.142488 2.786126 3.052610 2.207090 4.582308 1.107437 5.291893 3.838406 3.137043 2.638129 5.046241 5.176561 1.804894 0.000000 1.006852 2.939459 3.868624 3.626932 3.927884 1.747919 2.021477 2.703382 3.309753 3.099923 3.792521 2.625217 2.314537 3.744140 4.146721 4.008273 3.688459 4.872042 3.815748 0.000000 2.013044 0.999818 4.469673 3.539479 4.424891 3.074459 2.386059 1.983748 3.243479 2.978856 3.136046 3.227523 3.349430 2.799200 3.782255 3.382520 3.927234 4.155264 2.489916 2.309078 0.000000 3.046169 4.935223 0.999272 2.112403 7.225084 5.396523 2.884183 4.345074 1.978443 5.481596 2.370669 5.876255 3.047922 4.586304 2.819649 6.419729 5.555688 2.687509 3.412508 3.849247 4.545594 0.000000 1.853086 3.708713 2.936712 1.002258 6.503600 4.454343 2.714614 3.819065 2.565571 5.030835 1.986134 5.138210 3.446689 4.415781 3.623665 5.830781 5.563111 2.868107 2.398297 2.725785 2.960633 2.372359 0.000000 4.992484 4.860487 7.315028 7.654851 0.996641 2.374688 5.092300 4.544218 6.635533 3.274248 7.439918 1.965640 4.886404 5.379999 6.976191 3.456352 3.628226 8.478968 7.163199 4.119759 4.901301 7.634217 6.801186 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:10,11,8,9,12,7,4,2,3,5,6,1/CRV:5.3,11.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s8;s4s9;s5s6s10;s7;s8;s9;s10;s10;s11;s11;s1;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8474768 0.4696910 0.4627383 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= 4362 LenP2D= 15139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.93D-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 -686.098189768973 -686.190036079256 -0.091846310283 -686.298925689090 -0.108889609833 -685.519768986360 0.779156702729 -686.282679995750 -0.762911009390 -686.373935480684 -0.091255484934 -686.374730259689 -0.000794779005 -686.374991407160 -0.000261147471 -686.375003905204 -0.000012498045 -686.375093279517 -0.000089374313 -686.375093114982 0.000000164535 -686.375093446162 -0.000000331180 -686.375093456388 -0.000000010227 -686.375093489754 -0.000000033366 -686.375093489915 -0.000000000161 -686.375093489937 -0.000000000021 -686.375093489926 0.000000000011 -686.375093490 17 6.833671356311e+02 -3.198055650748e+03 1.035323827882e+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=56033394. 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= 9.12D+01 4.18D+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= 2.75D+01 2.15D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 5.13D-02 3.24D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 2.28D-05 4.73D-04. 45 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 2.05D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 1.37D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.222 1.734 78.645 2.294 4.763 72.030 146.619 15.332 142.147 7.674 15.449 125.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT859.300S 2017-10-25T20:18:45.000+02:00 -18.84809 -18.81077 -18.78398 -18.76750 -18.74898 -18.74872 -10.08167 -9.97889 -9.97093 -9.95730 -9.94560 -9.94128 -1.05946 -0.97869 -0.96193 -0.93646 -0.92371 -0.90359 -0.74916 -0.70304 -0.64715 -0.60921 -0.56071 -0.54020 -0.50203 -0.48340 -0.46985 -0.46384 -0.44680 -0.43304 -0.41867 -0.41501 -0.40246 -0.39199 -0.37760 -0.36534 -0.36068 -0.35049 -0.32672 -0.31544 -0.29341 -0.28433 -0.27424 -0.26104 -0.25514 -0.23509 -0.22402 -0.21024 -0.09152 0.00847 0.01806 0.04744 0.07164 0.08206 0.09918 0.10197 0.10923 0.11575 0.12314 0.12745 0.13762 0.14947 0.15970 0.17009 0.17256 0.18536 0.19007 0.20176 0.21715 0.22841 0.23149 0.25124 0.27163 0.30622 0.31673 0.33301 0.33746 0.34808 0.35471 0.36373 0.37869 0.38358 0.39792 0.40629 0.42845 0.43106 0.46780 0.47870 0.49717 0.55134 0.58961 0.61988 0.62341 0.63371 0.65196 0.65955 0.68156 0.72813 0.75050 0.76345 0.77771 0.80735 0.81049 0.83322 0.85017 0.88760 0.89292 0.92034 0.93718 0.94911 0.95502 0.97963 0.98349 1.00713 1.02682 1.05487 1.06957 1.08701 1.09233 1.14516 1.15031 1.19257 1.21999 1.26690 1.29460 1.34313 1.51875 1.59550 1.66798 1.69711 1.74789 1.79414 22.32183 22.44524 22.52057 22.58852 22.62066 22.62474 41.41311 41.48638 41.48868 41.50768 41.51282 41.54895 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 -0.551708 -0.441707 -0.445306 -0.457062 -0.392357 -0.295257 -0.099371 -0.093821 -0.135017 -0.504228 -0.389850 0.255290 0.234267 0.223571 0.204712 0.284917 0.254354 0.235942 0.219926 0.410841 0.355722 0.356966 0.381314 0.387860 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 -0.140867 -0.085985 -0.088340 -0.075747 -0.004496 -0.295257 0.134896 0.129750 0.069695 0.035044 0.066018 0.255290 0.00000 2.00521239e+00 1.51269928e-01 4.20695597e-01 1.03221511e+02 1.73443763e+00 7.86451143e+01 2.29430241e+00 4.76250635e+00 7.20301157e+01 -9.8950 -8.3201 -0.0005 -0.0004 -0.0003 9.9198 42.3271 56.7142 86.0897 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 42.2739 56.3653 86.0883 101.4244 154.9756 196.0192 210.6914 252.7461 266.2163 307.3773 325.6166 345.1792 361.6247 471.0486 502.6083 513.2262 533.0957 547.4661 621.5146 664.3125 709.3601 724.7414 760.3869 801.5768 810.0294 828.7108 879.8837 884.0778 918.4847 936.7044 997.1390 1021.6311 1051.6385 1063.5552 1077.2764 1093.4992 1175.8110 1189.0215 1199.5749 1229.0968 1258.7558 1272.9367 1286.7551 1329.6471 1334.5821 1347.0541 1369.6575 1383.8146 1395.1721 1399.3182 1419.7679 1426.9801 1466.4072 1633.5301 2991.3080 2997.8536 3010.2051 3013.2750 3030.5924 3071.3232 3092.9903 3272.3038 3380.4384 3416.5909 3433.4682 3504.8278 6.0318 5.5469 10.8991 5.4942 5.9440 4.2237 4.1516 4.3070 5.7665 5.3864 4.1296 5.1774 3.4701 2.7978 1.7058 1.3029 1.0802 3.9862 4.1398 1.3560 3.6745 1.9695 1.8154 3.0021 1.6080 2.2296 3.7126 2.6602 2.9107 2.6876 4.0758 3.1322 2.5870 2.3589 2.0128 2.1896 1.0964 1.1356 1.1919 1.3142 1.5986 1.2198 1.4160 1.5140 1.3757 1.3354 1.2479 1.2063 1.4061 1.4727 1.1192 1.2872 1.0767 6.8417 1.0668 1.0646 1.0854 1.0843 1.0858 1.0934 1.1007 1.0665 1.0645 1.0642 1.0643 1.0640 0.0064 0.0104 0.0476 0.0333 0.0841 0.0956 0.1086 0.1621 0.2408 0.2998 0.2580 0.3635 0.2674 0.3658 0.2539 0.2022 0.1809 0.7039 0.9422 0.3526 1.0894 0.6095 0.6184 1.1365 0.6216 0.9022 1.6935 1.2250 1.4467 1.3894 2.3876 1.9261 1.6857 1.5721 1.3763 1.5426 0.8931 0.9459 1.0105 1.1698 1.4923 1.1645 1.3814 1.5771 1.4436 1.4277 1.3793 1.3610 1.6126 1.6990 1.3293 1.5443 1.3641 10.7564 5.6241 5.6370 5.7949 5.8006 5.8754 6.0768 6.2040 6.7282 7.1670 7.3193 7.3924 7.7005 0.1505 1.3307 1.3495 10.8522 4.4960 8.8379 7.4495 2.3725 1.6964 14.3985 3.4283 3.4927 3.6210 12.0251 51.9038 86.2789 80.0095 60.3479 17.4660 127.6018 10.4574 90.1270 117.5430 47.1939 159.3142 148.7234 58.8900 15.3665 19.3672 7.7286 54.5310 24.6601 69.3090 141.2357 105.5676 134.2904 36.7853 54.1414 4.9661 7.7128 0.3854 43.9260 8.2494 31.3768 36.7227 9.6456 54.0172 62.2656 30.3654 14.1486 36.5342 180.5771 12.2687 199.3500 5.8849 25.7474 18.4432 23.3629 59.0633 2.3249 37.7895 498.0121 93.5718 46.6957 46.7122 34.3389 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 -0.15 -0.04 0.06 -0.11 0.15 -0.08 0.05 -0.07 -0.02 0.10 -0.04 -0.17 0.38 -0.01 0.06 -0.11 0.04 0.02 -0.10 0.00 0.05 -0.12 0.05 -0.03 0.03 0.00 0.08 -0.13 -0.06 -0.02 0.10 -0.02 0.00 0.03 0.12 -0.02 -0.15 -0.02 0.04 -0.11 0.07 -0.05 0.05 0.01 0.03 -0.28 0.04 0.24 -0.13 -0.05 -0.05 0.19 -0.13 0.01 0.07 -0.01 0.08 -0.20 -0.06 0.07 -0.11 0.12 -0.07 0.07 -0.07 0.02 0.01 -0.05 -0.21 0.47 -0.02 -0.10 0.07 -0.07 -0.17 -0.13 0.02 -0.20 -0.07 0.03 0.28 -0.11 -0.01 0.08 0.00 0.01 -0.03 0.16 0.03 -0.05 0.03 -0.04 -0.02 -0.10 0.04 -0.08 0.10 -0.03 0.08 -0.10 0.05 0.17 0.13 -0.01 0.04 0.03 0.11 0.00 0.02 -0.08 0.01 -0.18 0.06 -0.18 0.25 -0.06 0.07 -0.22 0.00 0.22 -0.10 0.06 0.14 0.20 0.08 0.28 0.25 -0.04 -0.12 0.09 -0.06 -0.22 -0.04 0.02 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