Gaussian 09 GINC-KIMIK2019 CBGUSER 000278385 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06119999999999 0 1 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14439.inp" -scrdir="/scratch/" chk=000278385.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 000278385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 10 11 6 18 7 19 8 20 10 11 7 8 12 9 13 10 14 15 16 17 11 21 1.4317 1.0021 1.4297 0.9985 1.4321 1.0004 1.2058 1.2026 1.5522 1.5489 1.1152 1.5173 1.1178 1.5343 1.1188 1.0947 1.0994 1.1012 1.5387 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 7 7 7 15 15 16 4 4 8 5 5 10 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 18 19 20 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 15 16 17 16 17 17 8 11 11 10 21 21 109.4015 109.8989 110.3261 108.4632 108.2513 103.6338 114.5426 111.6283 109.6887 106.7146 112.2821 102.2804 113.2882 109.4856 112.107 110.113 109.7243 105.3136 110.5125 110.8098 110.245 112.4049 110.5516 111.8509 107.4641 107.8551 106.4281 120.5233 123.0098 116.4488 120.909 125.5427 113.5371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 6 6 14 14 4 4 8 8 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 6 6 7 7 7 8 8 8 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 11 11 11 11 7 8 12 6 9 13 6 10 14 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 15 16 17 15 16 17 15 16 17 4 11 4 11 4 11 5 21 5 21 -35.5838 89.251 -154.3237 72.5058 -52.1857 -172.5454 127.4788 5.627 -113.0134 50.2784 174.3523 -59.7097 -70.7479 53.326 179.2639 163.8385 -72.0875 53.8504 -94.0416 27.3413 149.8506 27.1014 148.4842 -89.0064 153.5245 -85.0926 37.4167 -178.3167 -58.2346 60.1739 60.7022 -179.2157 -60.8072 -63.826 56.2562 174.6646 -9.2265 169.27 -130.8393 47.6573 106.3217 -75.1818 -110.1678 70.9809 71.3766 -107.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3570 LenP2D= 12745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.07D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00493 0.00589 0.00761 0.00792 0.01260 0.01531 0.02316 0.02799 0.04106 0.04505 0.04677 0.05056 0.05498 0.05555 0.05766 0.05803 0.06399 0.07407 0.07914 0.08056 0.12954 0.15361 0.15843 0.15944 0.16021 0.16339 0.16894 0.17475 0.17854 0.18493 0.19015 0.20421 0.21047 0.23174 0.24543 0.26178 0.27462 0.28031 0.29314 0.30616 0.31671 0.31796 0.32379 0.33457 0.33570 0.33743 0.34276 0.38814 0.39704 0.40957 0.44160 0.47305 0.47560 0.47954 0.84043 1.00677 RFO step: Lambda=-1.71313967D-07. 1 2 3 0.00117371 0.00000170 0.00000000 0.00000099 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.75515 1.89092 2.79687 1.89413 2.76486 1.89032 2.38835 2.36868 2.94269 2.96320 2.08554 2.90033 2.08772 2.87336 2.09427 2.09084 2.08417 2.08788 2.88153 2.10645 1.84317 1.84141 1.87400 1.90227 1.92043 1.87728 1.95119 1.92968 1.88158 1.87937 1.96077 1.81238 2.00591 1.86865 1.92456 1.93361 1.90756 1.90343 1.93283 1.88542 1.90038 1.93943 1.91063 1.94612 1.88767 1.89581 1.88239 2.10495 2.08623 2.09196 2.14656 2.15248 1.98398 -0.50286 1.64246 -2.59555 1.08757 -1.13844 3.06527 2.06010 -0.07436 -2.15009 0.81749 3.01708 -1.12212 -1.30929 0.89029 3.03428 2.87746 -1.20614 0.93784 -1.28010 0.83956 2.91924 0.83621 2.95587 -1.24764 2.96059 -1.20294 0.87674 -3.13030 -1.04642 1.03509 0.99596 3.07985 -1.12183 -1.11776 0.96612 3.04763 0.08898 -3.04251 -2.04595 1.10574 2.16660 -0.96490 -3.00146 0.12126 0.13014 -3.03033 0.00001 -0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00016 -0.00006 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00005 -0.00008 0.00005 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00006 -0.00001 -0.00005 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00018 -0.00002 -0.00007 0.00000 0.00005 -0.00002 -0.00004 -0.00010 -0.00014 -0.00029 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00019 -0.00017 0.00000 0.00002 -0.00012 -0.00017 0.00023 0.00003 0.00000 0.00003 0.00000 -0.00015 -0.00004 0.00009 0.00006 0.00003 -0.00008 -0.00002 -0.00004 0.00022 -0.00011 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00024 0.00017 0.00013 0.00008 -0.00022 -0.00029 -0.00007 -0.00023 -0.00062 -0.00060 -0.00057 0.00117 0.00126 0.00145 0.00028 0.00027 0.00039 0.00027 0.00026 0.00038 0.00009 0.00009 0.00020 -0.00058 -0.00069 -0.00071 -0.00048 -0.00059 -0.00061 -0.00030 -0.00041 -0.00043 0.00044 0.00042 0.00043 0.00043 0.00041 0.00042 0.00030 0.00028 0.00028 -0.00046 -0.00005 -0.00041 0.00000 -0.00059 -0.00018 -0.00117 -0.00146 -0.00157 -0.00185 -0.00021 -0.00004 0.00002 0.00001 -0.00013 -0.00008 -0.00015 0.00002 0.00015 0.00049 -0.00008 -0.00004 -0.00002 -0.00003 -0.00014 0.00001 -0.00001 0.00006 -0.00002 0.00011 -0.00013 0.00044 0.00003 0.00026 0.00026 -0.00003 -0.00020 0.00008 -0.00036 0.00023 -0.00001 0.00003 -0.00012 -0.00015 0.00003 -0.00017 0.00007 0.00003 -0.00027 0.00021 0.00014 -0.00011 0.00019 -0.00002 0.00001 -0.00004 -0.00003 0.00007 0.00009 -0.00017 0.00011 -0.00011 -0.00001 0.00041 0.00050 0.00019 -0.00024 -0.00025 -0.00030 -0.00245 -0.00205 -0.00228 0.00018 0.00026 0.00011 -0.00019 -0.00011 -0.00026 0.00035 0.00043 0.00028 0.00022 0.00001 0.00015 0.00059 0.00038 0.00052 0.00032 0.00011 0.00026 -0.00103 -0.00096 -0.00089 -0.00123 -0.00116 -0.00109 -0.00098 -0.00091 -0.00084 0.00188 0.00227 0.00222 0.00262 0.00204 0.00243 -0.00124 -0.00161 -0.00163 -0.00200 -0.00004 -0.00006 -0.00005 0.00001 -0.00007 -0.00010 -0.00019 -0.00008 0.00001 0.00020 -0.00008 -0.00002 0.00000 -0.00003 -0.00011 0.00000 -0.00003 0.00007 0.00000 0.00013 -0.00032 0.00027 0.00003 0.00028 0.00014 -0.00020 0.00003 0.00011 -0.00036 0.00026 -0.00001 -0.00012 -0.00016 -0.00005 0.00009 -0.00014 -0.00001 0.00001 -0.00031 0.00043 0.00003 -0.00011 0.00015 -0.00002 0.00002 -0.00003 -0.00001 0.00014 -0.00015 0.00000 0.00025 -0.00002 -0.00024 0.00012 0.00043 -0.00005 -0.00086 -0.00085 -0.00087 -0.00128 -0.00079 -0.00083 0.00046 0.00053 0.00050 0.00008 0.00015 0.00012 0.00044 0.00051 0.00048 -0.00036 -0.00067 -0.00055 0.00011 -0.00021 -0.00009 0.00002 -0.00030 -0.00018 -0.00058 -0.00053 -0.00046 -0.00080 -0.00075 -0.00067 -0.00068 -0.00063 -0.00056 0.00142 0.00222 0.00181 0.00261 0.00145 0.00225 -0.00240 -0.00307 -0.00319 -0.00386 2.75511 1.89087 2.79681 1.89414 2.76479 1.89022 2.38816 2.36860 2.94270 2.96340 2.08546 2.90032 2.08771 2.87334 2.09416 2.09084 2.08415 2.08795 2.88152 2.10659 1.84285 1.84168 1.87402 1.90254 1.92056 1.87707 1.95122 1.92979 1.88122 1.87963 1.96075 1.81226 2.00575 1.86860 1.92464 1.93346 1.90755 1.90344 1.93252 1.88585 1.90041 1.93932 1.91078 1.94611 1.88769 1.89578 1.88237 2.10509 2.08609 2.09196 2.14680 2.15246 1.98375 -0.50274 1.64289 -2.59559 1.08671 -1.13929 3.06440 2.05882 -0.07515 -2.15092 0.81795 3.01761 -1.12162 -1.30922 0.89044 3.03440 2.87790 -1.20563 0.93833 -1.28046 0.83888 2.91868 0.83632 2.95566 -1.24773 2.96061 -1.20324 0.87657 -3.13088 -1.04695 1.03463 0.99516 3.07910 -1.12251 -1.11845 0.96549 3.04707 0.09040 -3.04029 -2.04414 1.10835 2.16805 -0.96264 -3.00387 0.11819 0.12695 -3.03419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000028 0.007162 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.543717e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 9 10 11 6 18 7 19 8 20 10 11 7 8 12 9 13 10 14 15 16 17 11 21 1.458 1.0006 1.48 1.0023 1.4631 1.0003 1.2639 1.2535 1.5572 1.5681 1.1036 1.5348 1.1048 1.5205 1.1082 1.1064 1.1029 1.1049 1.5248 1.1147 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 6 7 8 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 7 7 7 15 15 16 4 4 8 5 5 10 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 18 19 20 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 15 16 17 16 17 17 8 11 11 10 21 21 105.6059 105.5048 107.3721 108.992 110.0323 107.5599 111.7952 110.5624 107.8068 107.6798 112.3436 103.8414 114.93 107.0659 110.269 110.7875 109.2953 109.0583 110.7431 108.0269 108.8839 111.1212 109.4709 111.5046 108.1554 108.6216 107.8528 120.6049 119.5324 119.8602 122.9887 123.3281 113.6738 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 6 6 14 14 4 4 8 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 6 6 6 7 7 7 8 8 8 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 11 11 11 7 8 12 6 9 13 6 10 14 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 15 16 17 15 16 17 15 16 17 4 11 4 11 4 11 5 21 5 -28.812 94.106 -148.7138 62.3134 -65.2277 175.6273 118.0351 -4.2607 -123.1912 46.839 172.8659 -64.2928 -75.0169 51.01 173.8513 164.8662 -69.1068 53.7344 -73.3443 48.1031 167.26 47.9113 169.3587 -71.4844 169.6293 -68.9233 50.2336 -179.3531 -59.9553 59.3062 57.0644 176.4622 -64.2763 -64.043 55.3548 174.6163 5.098 -174.3232 -117.2245 63.3543 124.1368 -55.2844 -171.971 6.9475 7.4564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.680173 0.000000 3.180174 2.654995 0.000000 3.436226 4.550839 2.654936 0.000000 3.699678 5.832514 4.503593 3.274400 0.000000 1.431732 2.393688 2.444436 3.519507 3.596500 0.000000 2.422117 1.429705 2.763382 4.657330 5.127124 1.552166 0.000000 2.416173 3.063133 1.432055 2.384750 3.179805 1.548875 2.608721 0.000000 3.787040 2.447674 2.993635 5.329280 5.725216 2.563867 1.517251 3.065282 0.000000 2.620726 4.090296 2.426474 1.205783 2.390647 2.533453 3.870053 1.534258 4.569990 0.000000 2.786086 5.003596 3.830189 2.417269 1.202632 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13227 0.85955 0.93756 0.90688 1.21886 1.19744 1.04866 0.46002 0.39714 0.30320 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-65.5947 -66.1718 4.1381 -5.5713 -0.6868 -5.2289 2.9030 2.3259 4.1381 -5.5713 -0.6868 -25.9194 -47.2686 8.6732 12.5084 -12.7383 2.9399 -18.3013 -15.3791 2.1255 -2.9085 -1563.1237 -423.4578 -333.1486 36.9474 -55.1445 -17.2708 -11.8978 12.7410 -30.0406 -359.2123 -312.2485 -132.8844 17.0724 -1.4729 1.6849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.717638 0.000000 3.060139 2.740451 0.000000 3.429004 4.848101 2.665836 0.000000 3.846263 5.635561 4.396793 3.551722 0.000000 1.457960 2.452604 2.495582 3.491128 3.225465 0.000000 2.455246 1.480037 2.900889 4.752312 4.585316 1.557204 0.000000 2.480060 3.122351 1.463102 2.421995 2.980314 1.568057 2.587838 0.000000 3.849704 2.504634 3.300373 5.438098 4.926812 2.606773 1.534790 3.044771 0.000000 2.843964 4.365613 2.433695 1.263858 2.444909 2.541590 3.919411 1.520518 4.524846 0.000000 3.502512 5.454601 3.863311 2.412953 1.253450 3.193348 4.692026 2.635496 5.233323 1.524838 0.000000 2.077143 3.406178 3.417955 3.974475 2.573268 1.103619 2.202287 2.176052 2.948936 2.832837 2.925215 0.000000 2.702415 2.047775 3.951043 5.563268 5.020607 2.157581 1.104772 3.516018 2.179657 4.692352 5.255639 2.457766 0.000000 3.407777 3.703571 2.104230 3.150686 2.863501 2.182329 2.903357 1.108240 2.797959 2.151961 2.868799 2.419471 3.831405 0.000000 4.220927 3.463432 3.966689 5.745175 4.510063 2.860392 2.191705 3.335438 1.106426 4.671951 5.068956 2.775854 2.562758 2.837735 0.000000 4.621266 2.757965 4.114261 6.426308 6.001922 3.543135 2.168046 4.079388 1.102897 5.576944 6.323843 3.906063 2.480301 3.870458 1.789140 0.000000 4.187608 2.785014 2.735810 5.045938 4.965964 2.920758 2.195339 2.760508 1.104858 4.252587 5.130124 3.410159 3.105818 2.370507 1.795991 1.784444 0.000000 1.000633 2.083762 3.017787 3.863898 4.775269 1.977839 2.366538 2.903343 3.843725 3.483596 4.379604 2.830752 2.610234 3.862315 4.441437 4.440944 4.167316 0.000000 2.959422 1.002331 1.933166 4.283772 5.536361 2.595160 1.997075 2.713843 2.689731 3.948412 5.216578 3.646350 2.863374 3.309415 3.686339 3.086748 2.554436 2.403122 0.000000 3.332590 3.443377 1.000315 2.052601 4.624722 3.122591 3.757829 2.003814 4.291868 2.316250 3.839427 4.015789 4.745443 2.759248 4.926933 5.099474 3.725067 3.297152 2.619770 0.000000 4.173662 6.335335 4.654225 2.599761 2.085428 4.152102 5.688007 3.592597 6.319427 2.220952 1.114688 3.917198 6.214174 3.913706 6.179746 7.403942 6.194893 5.036667 6.070492 4.423868 0.000000 1.6559767 0.7515076 0.6689627 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 19176 LenC2= 3569 LenP2D= 12685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.41D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.710707089970 -609.791490049875 -0.080782959905 -609.910862394963 -0.119372345088 -609.486586542114 0.424275852848 -609.929956646614 -0.443370104500 -609.969826699554 -0.039870052941 -609.970679988792 -0.000853289238 -609.970734932256 -0.000054943464 -609.970736051382 -0.000001119126 -609.970744712879 -0.000008661497 -609.970744387648 0.000000325232 -609.970744918924 -0.000000531276 -609.970744933478 -0.000000014555 -609.970744956008 -0.000000022530 -609.970744956488 -0.000000000480 -609.970744956503 -0.000000000015 -609.970744956502 0.000000000001 -609.970744957 17 6.079325595143e+02 -2.783838696790e+03 8.898145816227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.92652159e-01 -6.02873223e-02 -2.88051209e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010771620 -0.009651850 0.030885870 0.012934035 -0.028547282 0.017804793 0.008310131 -0.029155835 -0.001625623 -0.022918416 -0.075759713 0.000742352 -0.032378707 0.054908473 -0.044094569 -0.002978897 0.018233679 -0.007791013 -0.003992790 0.014039094 -0.004582890 0.006267874 0.015493567 -0.017752266 0.008182636 0.000038661 -0.008858606 0.022759693 0.072494384 0.006453986 0.030794694 -0.050248067 0.034203218 0.004530668 -0.005477408 -0.004482310 -0.006782261 0.000465749 -0.008149983 -0.004816697 0.003082080 0.006832692 -0.001888414 0.007259807 -0.001419334 0.003361934 0.000796387 0.002275180 -0.002378470 -0.001157637 0.000336229 0.001790037 0.003909490 -0.004735092 -0.002821946 0.006700781 -0.001373612 -0.003100048 0.003084270 -0.002387968 -0.004103437 -0.000508630 0.007718946 0.075759713 0.021094485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.992966680239 -609.993010117917 -0.000043437678 -609.993006885596 0.000003232321 -609.993011444539 -0.000004558943 -609.993011561741 -0.000000117203 -609.993011589270 -0.000000027528 -609.993011592059 -0.000000002789 -609.993011592287 -0.000000000228 -609.993011592332 -0.000000000045 -609.993011592331 0.000000000000 -609.993011592 10 6.072981863033e+02 -2.763254031854e+03 8.799053088542e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 O O O O O O O O O O O O O O O O O O O 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 -18.821248 -18.820801 -18.799516 -18.768181 -18.764913 -10.035200 -10.032455 -9.993145 -9.976185 -9.968239 -9.901480 -1.020669 -1.005561 -0.969614 -0.947486 -0.921714 -0.737462 -0.697084 -0.647160 -0.609908 -0.557892 -0.543214 -0.485718 -0.473807 -0.459590 -0.449783 -0.430959 -0.426006 -0.407175 -0.404101 -0.394214 -0.377201 -0.365117 -0.359983 -0.342554 -0.329528 -0.300202 -0.289450 -0.279724 -0.265892 -0.244766 -0.239486 -0.226275 -0.170575 -0.055753 0.015508 0.048248 0.080313 0.082763 0.093944 0.101179 0.111368 0.117239 0.123344 0.135232 0.143437 0.151974 0.171289 0.178718 0.181039 0.193283 0.206415 0.223478 0.239541 0.256504 0.263507 0.271152 0.298559 0.315734 0.329950 0.347182 0.360195 0.369302 0.374194 0.386134 0.405280 0.419628 0.442809 0.456835 0.465163 0.482111 0.494422 0.538110 0.597310 0.619070 0.641468 0.651332 0.683133 0.695577 0.729446 0.743018 0.755616 0.781654 0.797516 0.811968 0.841204 0.868680 0.886207 0.907468 0.934288 0.959294 0.965787 0.982780 1.009032 1.013724 1.052619 1.083666 1.094619 1.101854 1.113029 1.169820 1.181923 1.244006 1.355530 1.585850 1.617801 1.644457 1.705489 1.758026 22.318797 22.469823 22.496086 22.568984 22.589270 22.627237 41.449836 41.473803 41.483008 41.500584 41.528427 29.117056 29.117105 29.118293 29.117977 29.118439 15.954197 15.954726 15.957375 15.958920 15.960112 15.956062 2.541216 2.708388 2.494533 2.547240 2.656292 1.740063 1.678621 1.773000 1.614313 1.539422 1.576285 1.441195 1.616729 1.582580 1.816962 2.132704 1.459615 1.503034 1.999109 1.718741 1.576029 1.581048 1.674638 1.957391 1.535762 2.181554 2.387803 2.125295 2.306689 2.263724 2.283565 2.305292 2.179841 2.090273 1.894894 2.009839 1.730831 1.462834 1.527318 1.385382 1.586311 1.899116 1.188524 1.562202 1.722715 1.366660 1.770911 1.953064 1.473714 1.661750 1.983831 1.759267 1.673269 1.471445 2.392005 1.560817 1.822922 1.893022 2.085302 1.848645 1.811511 1.963624 1.901177 1.960399 1.913102 2.066820 2.303686 2.344038 2.251763 2.832931 2.387421 2.015954 2.310097 2.323485 2.377562 2.357675 2.599235 2.308670 2.574461 2.638794 2.760161 2.740914 2.671803 2.764717 2.745038 3.078234 2.919942 2.905778 2.954969 2.979819 2.936146 2.843675 2.874854 2.890436 2.671807 2.743271 2.684549 2.841298 2.791610 2.800592 2.691566 2.915250 3.102158 4.904867 5.067237 4.990165 4.867629 5.055597 57.421126 57.406536 57.397855 57.397538 57.388291 57.374624 105.847387 105.845056 105.848032 105.848270 105.847111 6.072981863033D+02 PT1830.600S 2018-03-25T13:27:14.000+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 O O O O O C C C C C C H H H H H H H H H H -0.461579 -0.454393 -0.499826 -0.162068 -0.136351 -0.093074 -0.105725 -0.161874 -0.753593 0.094949 -0.092140 0.242577 0.250469 0.266150 0.218276 0.241713 0.266080 0.369765 0.369629 0.378339 0.222673 0.00000 -10.03520 -10.03246 -9.99314 -9.97618 -9.96824 -9.90148 -1.02067 -1.00556 -0.96961 -0.94749 -0.92171 -0.73746 -0.69708 -0.64716 -0.60991 -0.55789 -0.54321 -0.48572 -0.47381 -0.45959 -0.44978 -0.43096 -0.42601 -0.40718 -0.40410 -0.39421 -0.37720 -0.36512 -0.35998 -0.34255 -0.32953 -0.30020 -0.28945 -0.27972 -0.26589 -0.24477 -0.23949 -0.22628 -0.17057 -0.05575 0.01551 0.04825 0.08031 0.08276 0.09394 0.10118 0.11137 0.11724 0.12334 0.13523 0.14344 0.15197 0.17129 0.17872 0.18104 0.19328 0.20642 0.22348 0.23954 0.25650 0.26351 0.27115 0.29856 0.31573 0.32995 0.34718 0.36020 0.36930 0.37419 0.38613 0.40528 0.41963 0.44281 0.45683 0.46516 0.48211 0.49442 0.53811 0.59731 0.61907 0.64147 0.65133 0.68313 0.69558 0.72945 0.74302 0.75562 0.78165 0.79752 0.81197 0.84120 0.86868 0.88621 0.90747 0.93429 0.95929 0.96579 0.98278 1.00903 1.01372 1.05262 1.08367 1.09462 1.10185 1.11303 1.16982 1.18192 1.24401 1.35553 1.58585 1.61780 1.64446 1.70549 1.75803 22.31880 22.46982 22.49609 22.56898 22.58927 22.62724 41.44984 41.47380 41.48301 41.50058 41.52843 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82125 -18.82080 -18.79952 -18.76818 -18.76491 -10.03520 -10.03246 -9.99314 -9.97618 -9.96824 -9.90148 -1.02067 -1.00556 -0.96961 -0.94749 -0.92171 -0.73746 -0.69708 -0.64716 -0.60991 -0.55789 -0.54321 -0.48572 -0.47381 -0.45959 -0.44978 -0.43096 -0.42601 -0.40718 -0.40410 -0.39421 -0.37720 -0.36512 -0.35998 -0.34255 -0.32953 -0.30020 -0.28945 -0.27972 -0.26589 -0.24477 -0.23949 -0.22628 -0.17057 -0.05575 0.01551 0.04825 0.08031 0.08276 0.09394 0.10118 0.11137 0.11724 0.12334 0.13523 0.14344 0.15197 0.17129 0.17872 0.18104 0.19328 0.20642 0.22348 0.23954 0.25650 0.26351 0.27115 0.29856 0.31573 0.32995 0.34718 0.36020 0.36930 0.37419 0.38613 0.40528 0.41963 0.44281 0.45683 0.46516 0.48211 0.49442 0.53811 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|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 1.13234 0.85947 0.94309 0.91645 1.19297 1.20571 1.04360 0.42875 0.39958 0.32878 1.13236 0.85947 0.94465 0.91945 1.25012 0.96837 1.21549 0.49183 0.22348 0.45195 1.13230 0.85955 0.93670 0.92285 1.15816 0.96747 1.32596 0.43989 0.23231 0.52429 1.13259 0.85908 0.98228 0.87361 1.28149 1.10837 0.95747 0.40676 0.24555 0.34364 1.13260 0.85907 0.98682 0.86182 1.29598 1.10318 0.94455 0.41462 0.22584 0.32774 1.17447 0.81405 0.74421 0.56614 0.89717 0.91615 0.72750 0.06670 0.21087 0.00568 1.17447 0.81409 0.74254 0.56316 0.85291 0.76654 0.91515 0.07027 0.06150 0.16134 1.17441 0.81401 0.74429 0.58104 0.85058 0.77233 0.94565 0.03736 0.00756 0.20523 1.17422 0.81434 0.72523 0.69563 0.93152 0.92294 0.86831 0.23600 0.22239 0.13597 1.17467 0.81375 0.80030 0.37911 0.91269 0.86601 0.67168 0.06895 0.02357 0.14511 1.17469 0.81384 0.80425 0.51681 0.93592 0.84773 0.68276 0.14761 0.05609 0.14450 0.51385 0.21848 0.51633 0.22768 0.50615 0.22540 0.50729 0.27572 0.50763 0.24690 0.51004 0.24607 0.46795 0.16533 0.46593 0.16268 0.46311 0.15324 0.50447 0.28137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C H H H H H H H H H H -0.450720 -0.457182 -0.499480 -0.190852 -0.152205 -0.122933 -0.121968 -0.132470 -0.726551 0.144171 -0.124189 0.267675 0.255987 0.268454 0.216986 0.245467 0.243892 0.366721 0.371388 0.383646 0.214162 0.00000 -1.63289241e-01 1.13777319e-01 -7.83412591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4150 0.2892 -1.9912 2.0545 -67.7011 -67.7912 -68.0860 3.5844 -2.1720 -0.4700 0.1583 0.0683 -0.2266 3.5844 -2.1720 -0.4700 -83.7080 -56.4245 -6.8722 7.3432 2.4315 -7.8079 -17.7461 -15.2496 3.8230 -4.7832 -1479.2425 -515.2689 -345.5652 9.1786 -55.1479 7.1083 24.8520 9.0306 -0.6627 -358.2846 -299.0971 -144.4868 22.6229 -2.1929 -2.9573 0 -609.9930116 5.031E-9 4.959E-5 0.1177035,0.0507494,-0.1684529,2.6648931,-1.6148246,-0.3494223 C01 [X(C6H10O5)] -0.1632892 0.1137773 -0.7834126 @ -0.000061853 0.000011160 0.000058221 0.000020354 0.000029517 -0.000051125 -0.000042943 0.000003771 0.000005039 0.000039723 0.000158335 -0.000019522 -0.000046350 -0.000044761 0.000013100 0.000087119 -0.000008245 0.000028236 -0.000016047 -0.000008041 0.000025307 0.000016564 0.000054692 -0.000122078 0.000031266 0.000005925 0.000016619 -0.000028473 -0.000190103 0.000113679 0.000082672 0.000089185 -0.000044421 -0.000010917 -0.000039170 0.000000705 0.000001221 -0.000018047 0.000007281 -0.000018840 -0.000038054 0.000013402 -0.000014567 -0.000002924 0.000003052 -0.000009328 0.000004507 -0.000010082 -0.000004618 -0.000022390 -0.000018638 -0.000006403 0.000031193 -0.000044172 -0.000004723 -0.000015632 0.000034900 0.000032669 0.000030508 -0.000004042 -0.000046525 -0.000031427 -0.000005460 152.06119999999999 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278385 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15329.inp" -scrdir="/scratch/" chk=000278385-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 000278385 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000281 0.000084 0.035561 0.011523 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.400668e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.0575300263 130 304 130 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.717638 0.000000 3.060138 2.740451 0.000000 3.429003 4.848102 2.665836 0.000000 3.846263 5.635561 4.396793 3.551723 0.000000 1.457960 2.452604 2.495582 3.491129 3.225465 0.000000 2.455246 1.480037 2.900889 4.752312 4.585316 1.557203 0.000000 2.480060 3.122352 1.463103 2.421995 2.980314 1.568057 2.587838 0.000000 3.849703 2.504634 3.300373 5.438098 4.926813 2.606773 1.534790 3.044772 0.000000 2.843963 4.365613 2.433695 1.263858 2.444910 2.541590 3.919411 1.520517 4.524846 0.000000 3.502511 5.454601 3.863311 2.412953 1.253451 3.193348 4.692026 2.635496 5.233323 1.524838 0.000000 2.077143 3.406178 3.417955 3.974475 2.573268 1.103620 2.202288 2.176052 2.948936 2.832837 2.925215 0.000000 2.702416 2.047776 3.951044 5.563269 5.020607 2.157581 1.104773 3.516018 2.179656 4.692352 5.255639 2.457766 0.000000 3.407776 3.703572 2.104231 3.150685 2.863500 2.182329 2.903357 1.108240 2.797959 2.151961 2.868799 2.419471 3.831406 0.000000 4.220927 3.463432 3.966689 5.745175 4.510063 2.860391 2.191705 3.335438 1.106426 4.671951 5.068955 2.775854 2.562758 2.837735 0.000000 4.621265 2.757965 4.114261 6.426308 6.001921 3.543134 2.168046 4.079388 1.102896 5.576943 6.323842 3.906063 2.480300 3.870458 1.789140 0.000000 4.187607 2.785015 2.735810 5.045938 4.965964 2.920757 2.195339 2.760508 1.104858 4.252587 5.130124 3.410159 3.105818 2.370507 1.795991 1.784443 0.000000 1.000634 2.083762 3.017787 3.863899 4.775270 1.977839 2.366537 2.903343 3.843725 3.483596 4.379603 2.830753 2.610234 3.862315 4.441437 4.440943 4.167315 0.000000 2.959423 1.002331 1.933166 4.283773 5.536361 2.595159 1.997074 2.713844 2.689730 3.948412 5.216578 3.646350 2.863374 3.309415 3.686338 3.086747 2.554436 2.403122 0.000000 3.332590 3.443378 1.000315 2.052601 4.624722 3.122590 3.757829 2.003814 4.291867 2.316250 3.839427 4.015789 4.745443 2.759247 4.926933 5.099473 3.725067 3.297152 2.619770 0.000000 4.173662 6.335336 4.654225 2.599760 2.085428 4.152103 5.688007 3.592597 6.319428 2.220953 1.114688 3.917199 6.214175 3.913706 6.179747 7.403942 6.194893 5.036668 6.070493 4.423869 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:9,11,7,10,6,8,5,2,4,1,3/CRV:2.3,4.3,7.1,9.1/rA:21OOOO1O1CCCCC3C3HHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s10;s6;s7;s8;s9;s9;s9;s1;s2;s3;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6559770 0.7515076 0.6689627 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= 3741 NPrTT= 19176 LenC2= 3569 LenP2D= 12685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.41D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.742449056103 -609.751257326505 -0.008808270402 -609.785395570132 -0.034138243626 -607.959296775673 1.826098794459 -609.948420206981 -1.989123431308 -609.844161478802 0.104258728180 -609.964406757836 -0.120245279034 -609.991758065773 -0.027351307936 -609.992787091626 -0.001029025853 -609.992897099072 -0.000110007447 -609.992907699438 -0.000010600365 -609.992908503850 -0.000000804412 -609.993020587710 -0.000112083860 -609.993020692491 -0.000000104782 -609.993020697004 -0.000000004513 -609.993020726357 -0.000000029353 -609.993020727287 -0.000000000930 -609.993020727626 -0.000000000339 -609.993020727628 -0.000000000002 -609.993020727640 -0.000000000012 -609.993020728 20 6.072981213414e+02 -2.763253915882e+03 8.799052437869e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 2.51D+02 1.25D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 8.02D+01 1.36D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 2.23D-01 4.61D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 1.60D-04 1.18D-03. 43 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 1.72D-08 1.19D-05. 4 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 1.47D-12 1.06D-07. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 4.38D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.566 3.135 85.826 -2.067 -1.852 62.603 165.271 12.198 187.121 -1.743 -5.914 101.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT672.800S 2018-03-25T13:30:12.000+02:00 -18.82126 -18.82080 -18.79951 -18.76817 -18.76492 -10.03520 -10.03247 -9.99314 -9.97619 -9.96824 -9.90147 -1.02067 -1.00557 -0.96961 -0.94749 -0.92172 -0.73746 -0.69709 -0.64716 -0.60991 -0.55789 -0.54321 -0.48572 -0.47380 -0.45959 -0.44978 -0.43096 -0.42601 -0.40717 -0.40410 -0.39422 -0.37720 -0.36512 -0.35998 -0.34255 -0.32953 -0.30020 -0.28945 -0.27972 -0.26589 -0.24477 -0.23949 -0.22627 -0.17058 -0.05575 0.01552 0.04824 0.08031 0.08277 0.09395 0.10118 0.11136 0.11724 0.12334 0.13523 0.14344 0.15198 0.17129 0.17872 0.18104 0.19328 0.20642 0.22348 0.23954 0.25646 0.26349 0.27115 0.29856 0.31575 0.32994 0.34716 0.36021 0.36929 0.37420 0.38615 0.40527 0.41966 0.44281 0.45681 0.46516 0.48209 0.49443 0.53811 0.59730 0.61907 0.64148 0.65133 0.68312 0.69556 0.72945 0.74302 0.75562 0.78166 0.79752 0.81196 0.84119 0.86867 0.88622 0.90746 0.93428 0.95929 0.96579 0.98277 1.00903 1.01374 1.05262 1.08366 1.09462 1.10186 1.11303 1.16983 1.18192 1.24399 1.35554 1.58586 1.61781 1.64444 1.70549 1.75806 22.31879 22.46982 22.49608 22.56898 22.58927 22.62724 41.44983 41.47380 41.48301 41.50058 41.52843 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 O O O O O C C C C C C H H H H H H H H H H -0.450787 -0.457223 -0.499501 -0.190856 -0.152162 -0.122735 -0.122053 -0.132526 -0.726536 0.144124 -0.124205 0.267674 0.256018 0.268482 0.216996 0.245454 0.243900 0.366735 0.371391 0.383643 0.214166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.084052 -0.085832 -0.115857 -0.190856 -0.152162 0.144939 0.133965 0.135956 -0.020186 0.144124 0.089961 0.00000 -1.77130997e-01 2.35936413e-01 -7.52462296e-01 1.03566489e+02 3.13475048e+00 8.58257287e+01 -2.06713231e+00 -1.85166917e+00 6.26033294e+01 -13.6481 -11.8166 -0.0005 0.0000 0.0006 7.6288 46.0321 79.8418 112.6560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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