Gaussian 09 GINC-KIMIK2077 CBGUSER 000007559 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24785.inp" -scrdir="/scratch/" chk=000007559.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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 R21 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 11 11 11 7 11 7 4 5 6 7 12 13 8 14 9 15 10 16 10 17 18 19 20 21 1.3668 1.4313 1.2236 1.4915 1.395 1.3949 1.5163 1.0969 1.0969 1.3948 1.0869 1.395 1.0869 1.3948 1.0861 1.395 1.086 1.0861 1.0941 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 3 7 7 12 3 3 8 3 3 9 1 1 2 5 5 10 6 6 10 8 8 9 1 1 1 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 6 6 7 12 13 12 13 13 8 14 14 9 15 15 2 4 4 10 16 16 10 17 17 9 18 18 19 20 21 20 21 21 115.4999 119.9978 120.0089 119.9933 113.5077 109.8129 109.6393 108.1949 108.2728 107.2063 120.0082 120.7136 119.278 119.9985 120.7247 119.2767 125.785 109.3177 124.8973 119.9971 120.0097 119.9932 119.9949 120.0103 119.9948 120.0079 120.0019 119.9902 110.2471 110.2408 108.1175 110.7226 108.7221 108.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 3 3 14 14 3 3 15 15 5 5 16 16 6 6 17 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 11 11 11 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 4 19 20 21 7 12 13 7 12 13 8 14 8 14 9 15 9 15 1 2 1 2 1 2 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 18 0.0029 -179.9438 61.2688 -61.2776 179.9968 -89.9792 31.2622 148.8051 90.007 -148.7516 -31.2086 179.9858 0.1213 -0.0005 -179.865 -179.9846 -0.117 0.0016 179.8693 -177.6448 2.4079 60.2112 -119.736 -55.6661 124.3866 -0.0013 -179.965 179.8652 -0.0985 -0.001 179.9607 -179.8706 0.0912 0.0019 -179.9837 179.9656 -0.02 -0.0007 179.9849 -179.9625 0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 3514 LenP2D= 12453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.04D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00169 0.00977 0.01747 0.02121 0.02140 0.02152 0.02156 0.02157 0.02163 0.02179 0.02209 0.02342 0.03902 0.05318 0.06618 0.09295 0.10086 0.10748 0.13527 0.14415 0.15938 0.15961 0.16005 0.16032 0.16080 0.16142 0.16269 0.19419 0.21989 0.22012 0.22690 0.23576 0.24905 0.25865 0.26942 0.30460 0.33253 0.34064 0.34310 0.34344 0.34500 0.34598 0.35161 0.35263 0.35268 0.35279 0.36601 0.39591 0.42284 0.42841 0.46415 0.46421 0.46590 0.47850 0.52084 1.00702 RFO step: Lambda=-4.27075516D-08. 1 2 3 0.00265975 0.00000266 0.00000000 0.00000125 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.63951 2.80547 2.36616 2.89324 2.68127 2.67663 2.88081 2.08861 2.08083 2.66862 2.07143 2.67273 2.07238 2.67405 2.07093 2.67084 2.07092 2.07074 2.08414 2.08420 2.07638 2.01685 2.10237 2.10236 2.07846 1.94378 1.91822 1.92852 1.86771 1.90537 1.89876 2.10100 2.08411 2.09799 2.10399 2.08739 2.09180 2.14822 1.93534 2.19946 2.09931 2.08975 2.09413 2.09626 2.09072 2.09621 2.08733 2.09806 2.09780 1.92535 1.92089 1.82862 1.90529 1.94223 1.94064 -0.02884 3.09412 1.02485 -1.07862 3.11679 -1.11613 0.95057 3.04623 2.02618 -2.19030 -0.09465 -3.13582 0.01946 0.00507 -3.12284 3.13440 -0.00825 -0.00649 3.13404 -1.79154 1.33075 2.39486 -0.76603 0.34270 -2.81819 -0.00018 3.14100 3.12762 -0.01438 0.00302 -3.13869 -3.13751 0.00396 -0.00336 3.13924 3.13865 -0.00194 0.00194 -3.14065 -3.13953 0.00106 -0.00004 0.00002 0.00004 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 0.00011 -0.00018 -0.00002 0.00003 0.00002 0.00005 0.00004 -0.00004 0.00005 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00009 0.00027 -0.00020 -0.00007 0.00078 -0.00010 0.00000 -0.00017 -0.00024 -0.00030 0.00002 -0.00012 0.00010 0.00006 -0.00003 -0.00003 -0.00012 0.00000 0.00014 0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00014 0.00009 0.00000 -0.00011 0.00008 0.00008 0.00036 0.00100 0.00100 0.00116 0.00102 0.00097 0.00118 0.00074 0.00140 0.00161 0.00117 0.00046 0.00028 0.00003 -0.00014 -0.00048 -0.00043 -0.00006 -0.00001 -0.00390 -0.00325 -0.00413 -0.00348 -0.00355 -0.00290 0.00004 -0.00001 0.00022 0.00017 0.00001 0.00002 -0.00004 -0.00003 -0.00009 -0.00008 -0.00004 -0.00003 0.00006 0.00005 0.00005 0.00004 -0.00002 0.00009 0.00000 0.00000 -0.00002 0.00004 -0.00008 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00007 -0.00007 0.00000 0.00006 -0.00009 0.00001 -0.00003 0.00009 -0.00005 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00005 -0.00001 0.00006 -0.00002 0.00005 0.00007 0.00009 0.00189 0.00187 0.00184 0.00031 0.00025 0.00014 -0.00003 -0.00009 -0.00020 -0.00028 -0.00032 0.00006 0.00002 0.00024 0.00019 -0.00009 -0.00015 0.00052 0.00054 0.00061 0.00064 0.00064 0.00066 0.00000 0.00003 0.00004 0.00007 0.00007 0.00007 0.00012 0.00012 -0.00003 -0.00008 -0.00006 -0.00011 0.00000 0.00004 -0.00001 0.00004 -0.00017 0.00009 0.00011 -0.00018 -0.00004 0.00007 -0.00006 0.00008 0.00004 -0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00034 -0.00027 -0.00007 0.00084 -0.00019 0.00001 -0.00020 -0.00014 -0.00035 0.00005 -0.00011 0.00006 0.00004 -0.00002 -0.00002 -0.00012 -0.00002 0.00015 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00018 0.00004 -0.00001 -0.00005 0.00006 0.00014 0.00043 0.00109 0.00289 0.00304 0.00286 0.00128 0.00143 0.00089 0.00137 0.00152 0.00097 0.00018 -0.00004 0.00009 -0.00012 -0.00024 -0.00024 -0.00015 -0.00016 -0.00339 -0.00271 -0.00352 -0.00284 -0.00292 -0.00224 0.00004 0.00003 0.00026 0.00024 0.00008 0.00009 0.00008 0.00009 -0.00012 -0.00015 -0.00010 -0.00014 0.00006 0.00009 0.00005 0.00008 2.63934 2.80556 2.36627 2.89306 2.68123 2.67670 2.88075 2.08869 2.08087 2.66861 2.07146 2.67268 2.07240 2.67404 2.07093 2.67086 2.07092 2.07073 2.08415 2.08418 2.07636 2.01689 2.10271 2.10209 2.07839 1.94462 1.91803 1.92853 1.86750 1.90523 1.89841 2.10105 2.08400 2.09806 2.10404 2.08737 2.09178 2.14810 1.93532 2.19961 2.09932 2.08975 2.09412 2.09626 2.09070 2.09623 2.08731 2.09804 2.09784 1.92517 1.92093 1.82861 1.90524 1.94229 1.94078 -0.02842 3.09521 1.02774 -1.07558 3.11965 -1.11484 0.95200 3.04711 2.02755 -2.18879 -0.09368 -3.13564 0.01942 0.00516 -3.12296 3.13416 -0.00850 -0.00664 3.13389 -1.79493 1.32804 2.39135 -0.76887 0.33979 -2.82043 -0.00013 3.14103 3.12788 -0.01414 0.00310 -3.13860 -3.13743 0.00406 -0.00347 3.13908 3.13855 -0.00208 0.00200 -3.14056 -3.13948 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.008776 0.002660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644561e-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 R21 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 11 11 11 7 11 7 4 5 6 7 12 13 8 14 9 15 10 16 10 17 18 19 20 21 1.3968 1.4846 1.2521 1.531 1.4189 1.4164 1.5245 1.1052 1.1011 1.4122 1.0962 1.4143 1.0967 1.415 1.0959 1.4133 1.0959 1.0958 1.1029 1.1029 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 7 4 4 5 3 3 3 7 7 12 3 3 8 3 3 9 1 1 2 5 5 10 6 6 10 8 8 9 1 1 1 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 5 6 6 7 12 13 12 13 13 8 14 14 9 15 15 2 4 4 10 16 16 10 17 17 9 18 18 19 20 21 20 21 21 115.5569 120.4568 120.4565 119.0868 111.3707 109.9059 110.4958 107.0116 109.1699 108.7907 120.3784 119.4107 120.2062 120.55 119.5986 119.8514 123.0838 110.8869 126.0197 120.2819 119.7336 119.9846 120.1068 119.7894 120.1037 119.595 120.2099 120.195 110.3142 110.0588 104.7724 109.165 111.2818 111.1907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 7 7 7 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 3 3 14 14 3 3 15 15 5 5 16 16 6 6 17 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 7 7 11 11 11 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 4 19 20 21 7 12 13 7 12 13 8 14 8 14 9 15 9 15 1 2 1 2 1 2 10 16 10 16 10 17 10 17 9 18 9 18 8 18 8 -1.6527 177.2797 58.7195 -61.8003 178.5791 -63.9493 54.4639 174.536 116.0916 -125.4952 -5.4231 -179.6692 1.1149 0.2904 -178.9254 179.5877 -0.473 -0.3719 179.5674 -102.6476 76.2465 137.2156 -43.8903 19.6354 -161.4705 -0.0101 179.9663 179.1995 -0.8241 0.1729 -179.8338 -179.7662 0.2271 -0.1922 179.865 179.8314 -0.1114 0.1113 -179.9459 -179.882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306772 0.000000 3.691948 2.835173 0.000000 2.353435 2.432976 1.491463 0.000000 4.530765 3.451288 1.395028 2.500211 0.000000 4.502664 3.481104 1.394891 2.500234 2.416060 0.000000 1.366809 1.223586 2.515528 1.516335 3.346185 3.346476 0.000000 5.836637 4.456830 2.416149 3.781966 1.394784 2.789899 4.575536 0.000000 5.814991 4.480036 2.416104 3.782090 2.789736 1.395006 4.575861 2.416062 0.000000 6.380324 4.893076 2.789791 4.281254 2.415780 2.416117 5.079910 1.394759 1.394958 0.000000 1.431277 2.715016 4.877829 3.686049 5.629434 5.604809 2.366668 6.870638 6.850614 7.404377 0.000000 2.598999 3.110989 2.129956 1.096909 2.636365 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13232 0.85935 0.94948 0.86817 0.99166 1.26594 1.19590 0.12006 0.46794 0.37878 1.13249 0.85917 0.97642 0.84269 1.30263 1.00775 1.08447 0.43229 0.36219 0.20398 1.17434 0.81400 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0.2504 5.4840 -8.4230 0.4751 -25.2743 -2.6250 -0.3387 -0.1522 0.2633 -1948.7003 -295.9150 -236.9788 -1.2336 -6.1882 0.7409 0.5501 4.4161 0.0270 -415.7221 -456.8651 -93.8312 2.3256 2.6840 -0.3658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329833 0.000000 3.347950 3.211993 0.000000 2.406916 2.477249 1.531037 0.000000 4.213542 3.298040 1.418868 2.561158 0.000000 3.996516 4.460403 1.416413 2.559050 2.444050 0.000000 1.396771 1.252118 2.523701 1.524458 3.139825 3.591109 0.000000 5.381522 4.576486 2.456418 3.860629 1.412174 2.821658 4.448899 0.000000 5.216628 5.476718 2.458274 3.862171 2.825167 1.414346 4.781243 2.444450 0.000000 5.810483 5.528674 2.843253 4.374278 2.451916 2.450171 5.133806 1.415048 1.413348 0.000000 1.484588 2.736370 4.610575 3.780670 5.227632 5.286668 2.438059 6.323245 6.375380 6.835495 0.000000 3.216708 2.697719 2.172080 1.105245 2.827928 3.307025 2.128715 4.170773 4.511814 4.860720 4.481411 0.000000 2.431372 3.313844 2.176496 1.101128 3.466804 2.643485 2.153805 4.631117 4.054594 4.869639 3.909906 1.793901 0.000000 4.278096 2.775486 2.177669 2.757552 1.096153 3.436159 3.010396 2.180226 3.921245 3.445727 5.132247 2.741172 3.819596 0.000000 3.900623 4.877248 2.177914 2.758565 3.438356 1.096655 3.809905 3.918303 2.178785 3.442372 5.249085 3.570078 2.382640 4.342248 0.000000 6.185417 5.059727 3.446695 4.734814 2.174928 3.917537 5.169876 1.095888 3.438601 2.180216 6.992852 4.916291 5.597663 2.507229 5.014181 0.000000 5.927387 6.455972 3.447943 4.735388 3.921037 2.177478 5.671551 3.439670 1.095882 2.179960 7.075261 5.423736 4.733962 5.017104 2.504660 4.347274 0.000000 6.839609 6.533878 3.939038 5.470058 3.444987 3.444063 6.195187 2.182551 2.180859 1.095786 7.801981 5.935120 5.945066 4.351454 4.348295 2.514104 2.514126 0.000000 2.134761 2.692316 5.167907 4.143566 5.681662 6.025659 2.721276 6.878329 7.168241 7.546686 1.102881 4.607120 4.349358 5.389962 6.026595 7.471118 7.939587 8.540464 0.000000 2.131570 2.750503 4.636609 4.123224 5.014255 5.319679 2.739673 5.960913 6.223253 6.511597 1.102909 4.867835 4.448301 4.902890 5.455432 6.525833 6.946807 7.402086 1.797610 0.000000 2.059894 3.800749 5.281548 4.465309 6.053429 5.730921 3.316281 7.086476 6.816263 7.430671 1.098772 5.242055 4.350910 6.082310 5.510552 7.823574 7.382980 8.371358 1.817503 1.816538 0.000000 2.3929929 0.5925215 0.5450249 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3534 LenP2D= 12476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.10D-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= 127 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.526158642707 -498.494796557057 0.031362085650 -498.666540445110 -0.171743888054 -498.655593648710 0.010946796400 -498.736335883100 -0.080742234389 -498.753241667894 -0.016905784794 -498.753573523215 -0.000331855322 -498.753624421505 -0.000050898289 -498.753627976994 -0.000003555490 -498.753660544542 -0.000032567547 -498.753660628406 -0.000000083864 -498.753660677653 -0.000000049247 -498.753660776389 -0.000000098737 -498.753660778129 -0.000000001740 -498.753660778204 -0.000000000075 -498.753660778241 -0.000000000037 -498.753660778238 0.000000000004 -498.753660778 17 4.969896243094e+02 -2.304511642804e+03 7.385543246344e+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= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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. 4.73607854e-01 -3.45896747e-02 4.80703406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003836210 -0.001337972 0.021007161 0.001903855 0.002312185 -0.039590923 0.009012421 0.000482535 0.003716401 0.002586002 -0.000918874 0.007177516 -0.001474552 0.008649664 -0.000334306 -0.001494807 -0.008739747 -0.000874753 -0.020454295 -0.001199961 0.028632284 -0.004809688 0.010201767 -0.001805360 -0.004576573 -0.009930276 -0.002334151 -0.012368241 -0.000118515 -0.004594677 0.021413546 0.000202029 -0.011116004 0.004391134 0.003030165 0.004658926 0.004702168 -0.002988899 0.004548919 0.004524460 0.004904428 0.001848275 0.004576787 -0.004988317 0.001612613 -0.003294425 0.005778411 -0.000992297 -0.003258928 -0.005808184 -0.001317289 -0.006445351 0.000023527 -0.002280010 -0.000183213 0.003380253 -0.006985595 -0.000353858 -0.002529090 -0.007298394 0.001767347 -0.000405129 0.006321663 0.039590923 0.008993824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.762902769299 -498.762992184315 -0.000089415016 -498.762992492160 -0.000000307845 -498.763043023485 -0.000050531325 -498.763042798390 0.000000225095 -498.763043205649 -0.000000407259 -498.763043196342 0.000000009307 -498.763043223883 -0.000000027542 -498.763043224455 -0.000000000571 -498.763043224492 -0.000000000038 -498.763043224490 0.000000000002 -498.763043224 11 4.962922383973e+02 -2.292353880703e+03 7.328997622604e+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= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810477 -18.762211 -10.030951 -9.951448 -9.922782 -9.919403 -9.907663 -9.907217 -9.906717 -9.906412 -9.903407 -1.009793 -0.931936 -0.780460 -0.720601 -0.674362 -0.668791 -0.628990 -0.547200 -0.537031 -0.507141 -0.463824 -0.445284 -0.426814 -0.422386 -0.405886 -0.400138 -0.381971 -0.374177 -0.369900 -0.352636 -0.337321 -0.320317 -0.307568 -0.300414 -0.299644 -0.260056 -0.234223 -0.225830 -0.217745 -0.053864 -0.038718 -0.031293 0.040839 0.089877 0.092123 0.101446 0.116171 0.126199 0.134972 0.141268 0.153818 0.159545 0.165125 0.169676 0.176979 0.185503 0.204716 0.215918 0.217240 0.237142 0.244552 0.264406 0.274107 0.281119 0.286023 0.304959 0.312908 0.320965 0.333375 0.344574 0.355779 0.365886 0.375178 0.385801 0.391688 0.401298 0.409472 0.421876 0.436548 0.447702 0.460784 0.482517 0.491212 0.514116 0.530332 0.541236 0.604022 0.617342 0.628013 0.647012 0.663104 0.691642 0.720326 0.752452 0.775732 0.820276 0.831090 0.840685 0.872801 0.912464 0.924788 0.942866 0.977544 0.995691 1.027889 1.035093 1.044133 1.076170 1.090340 1.123665 1.138795 1.172240 1.253656 1.307497 1.368322 1.477548 1.643217 1.684839 22.278483 22.435271 22.500564 22.541508 22.554297 22.628598 22.658764 22.674170 22.774881 41.494327 41.526067 29.116188 29.117183 15.957474 15.958534 15.956244 15.954866 15.955914 15.955249 15.956138 15.956287 15.954873 2.492648 2.826354 1.485567 1.527957 1.606387 1.662294 1.604184 1.435805 1.571707 1.743747 1.067672 1.362867 1.342990 1.523202 1.279737 1.863343 1.230043 1.241215 1.398768 1.379733 1.534169 1.104331 1.932681 1.654850 1.366872 2.304884 2.016084 1.186159 1.560920 2.023339 1.383336 1.715886 1.970030 1.322745 1.521137 1.234960 1.360780 1.363650 1.290960 1.301088 1.232903 1.271920 1.311790 1.176073 1.241198 1.375026 1.640930 1.187829 1.218068 1.163411 1.368231 1.321016 1.498771 1.355430 1.448197 1.728344 1.647791 1.564840 1.597989 1.942260 1.730224 1.722386 1.679413 1.915717 1.879033 1.600886 1.651749 1.978076 2.042266 2.136483 1.979598 1.952670 1.901858 2.757201 2.030127 2.173386 2.031457 2.322459 3.106257 2.236136 2.327691 2.220749 2.640464 2.637578 2.622961 2.640369 2.871354 2.662872 2.854356 2.949719 2.915625 3.014094 2.968177 2.894709 2.731948 2.918677 2.611262 2.747719 2.666675 2.648710 2.687343 2.532036 2.720159 2.694080 2.847838 2.918051 5.093091 5.289810 57.410373 57.401583 57.391163 57.407939 57.405895 57.400915 57.383428 57.395740 57.381678 105.849152 105.843926 4.962922383973D+02 PT2018.200S 2017-04-14T21:59:33.000+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 C C C C C C C C C H H H H H H H H H H -0.229602 -0.204079 0.527016 -0.695257 -0.401282 -0.403084 0.241471 -0.228975 -0.228719 -0.243984 -0.522502 0.255090 0.254137 0.235392 0.235504 0.229809 0.229784 0.232247 0.240165 0.240319 0.236552 0.00000 -9.91940 -9.90766 -9.90722 -9.90672 -9.90641 -9.90341 -1.00979 -0.93194 -0.78046 -0.72060 -0.67436 -0.66879 -0.62899 -0.54720 -0.53703 -0.50714 -0.46382 -0.44528 -0.42681 -0.42239 -0.40589 -0.40014 -0.38197 -0.37418 -0.36990 -0.35264 -0.33732 -0.32032 -0.30757 -0.30041 -0.29964 -0.26006 -0.23422 -0.22583 -0.21774 -0.05386 -0.03872 -0.03129 0.04084 0.08988 0.09212 0.10145 0.11617 0.12620 0.13497 0.14127 0.15382 0.15955 0.16512 0.16968 0.17698 0.18550 0.20472 0.21592 0.21724 0.23714 0.24455 0.26441 0.27411 0.28112 0.28602 0.30496 0.31291 0.32096 0.33337 0.34457 0.35578 0.36589 0.37518 0.38580 0.39169 0.40130 0.40947 0.42188 0.43655 0.44770 0.46078 0.48252 0.49121 0.51412 0.53033 0.54124 0.60402 0.61734 0.62801 0.64701 0.66310 0.69164 0.72033 0.75245 0.77573 0.82028 0.83109 0.84068 0.87280 0.91246 0.92479 0.94287 0.97754 0.99569 1.02789 1.03509 1.04413 1.07617 1.09034 1.12367 1.13880 1.17224 1.25366 1.30750 1.36832 1.47755 1.64322 1.68484 22.27848 22.43527 22.50056 22.54151 22.55430 22.62860 22.65876 22.67417 22.77488 41.49433 41.52607 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81048 -18.76221 -10.03095 -9.95145 -9.92278 -9.91940 -9.90766 -9.90722 -9.90672 -9.90641 -9.90341 -1.00979 -0.93194 -0.78046 -0.72060 -0.67436 -0.66879 -0.62899 -0.54720 -0.53703 -0.50714 -0.46382 -0.44528 -0.42681 -0.42239 -0.40589 -0.40014 -0.38197 -0.37418 -0.36990 -0.35264 -0.33732 -0.32032 -0.30757 -0.30041 -0.29964 -0.26006 -0.23422 -0.22583 -0.21774 -0.05386 -0.03872 -0.03129 0.04084 0.08988 0.09212 0.10145 0.11617 0.12620 0.13497 0.14127 0.15382 0.15955 0.16512 0.16968 0.17698 0.18550 0.20472 0.21592 0.21724 0.23714 0.24455 0.26441 0.27411 0.28112 0.28602 0.30496 0.31291 0.32096 0.33337 0.34457 0.35578 0.36589 0.37518 0.38580 0.39169 0.40130 0.40947 0.42188 0.43655 0.44770 0.46078 0.48252 0.49121 0.51412 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13244 0.85925 0.95668 0.88252 1.07791 1.16965 1.16002 0.27658 0.37218 0.37241 1.13254 0.85916 0.97653 0.85544 1.19704 1.07360 1.10517 0.41889 0.25262 0.37305 1.17442 0.81402 0.75688 0.38844 0.84924 0.91851 0.80449 -0.04059 -0.21097 0.09942 1.17420 0.81414 0.72320 0.72946 0.86084 0.95791 0.88832 0.08916 0.24240 0.15335 1.17439 0.81406 0.75274 0.55593 0.88293 0.93038 0.79882 0.09874 0.17885 0.17595 1.17441 0.81407 0.75356 0.54627 0.88310 0.91797 0.80718 0.12414 0.16065 0.23075 1.17469 0.81395 0.80995 0.25030 0.81642 0.81328 0.79008 0.07852 0.05893 0.11589 1.17442 0.81415 0.75645 0.51797 0.87864 0.92444 0.79898 0.06210 0.08569 0.20677 1.17442 0.81416 0.75633 0.51718 0.87836 0.92843 0.79562 0.07768 0.10602 0.17167 1.17442 0.81418 0.75562 0.53150 0.89426 0.90454 0.80300 0.17007 -0.01934 0.21351 1.17437 0.81434 0.75187 0.67222 0.80326 0.97593 0.85004 0.12546 0.19600 0.14190 0.50575 0.25043 0.50959 0.25325 0.51296 0.22879 0.51614 0.25089 0.51590 0.25734 0.51605 0.25767 0.51587 0.25543 0.50944 0.24806 0.50980 0.24559 0.51309 0.25388 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 C C C C C C C C C H H H H H H H H H H -0.259656 -0.244045 0.446129 -0.632974 -0.362782 -0.412092 0.277983 -0.219628 -0.219870 -0.241749 -0.505391 0.243822 0.237155 0.258250 0.232973 0.226759 0.226277 0.228700 0.242499 0.244608 0.233032 0.00000 1.40107507e-01 -6.24954726e-01 -3.02517180e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3561 -1.5885 -0.0769 1.6297 -54.6564 -65.6763 -62.6960 -3.3284 0.6629 -0.1320 6.3532 -4.6667 -1.6865 -3.3284 0.6629 -0.1320 14.9340 -28.4160 -13.4347 -26.0819 -17.4878 -34.8798 4.1496 -3.1409 -4.4852 5.5347 -1828.1328 -439.3978 -268.8644 -77.9116 -36.8704 -86.3757 -0.5326 -35.7063 9.2750 -424.3239 -382.4762 -117.9793 11.5787 -5.3292 -24.9556 0 -498.7630432 6.576E-9 2.425E-5 4.7234308,-3.4695758,-1.253855,-2.4745964,0.4928279,-0.0981378 C01 [X(C9H10O2)] 0.1401075 -0.6249547 -0.0302517 @ -0.000011048 0.000046258 0.000061970 0.000022702 0.000027795 -0.000011921 0.000001271 0.000075861 0.000028405 0.000027830 -0.000010582 -0.000073956 -0.000005932 -0.000061107 -0.000018345 -0.000019663 -0.000020068 -0.000010933 -0.000042615 -0.000066422 0.000006041 -0.000005928 0.000010255 -0.000004047 0.000025936 -0.000007113 0.000010567 -0.000004106 0.000014342 -0.000007974 0.000016164 -0.000006632 -0.000034018 -0.000008619 -0.000013282 0.000010182 -0.000003427 -0.000013422 0.000017692 0.000006809 0.000017895 0.000019470 0.000001699 -0.000005352 -0.000006319 0.000003506 0.000000535 -0.000003663 -0.000001401 0.000000299 -0.000006090 0.000000371 0.000006770 -0.000001712 0.000001154 -0.000009727 0.000016971 0.000000865 0.000015457 0.000011095 -0.000005569 -0.000001761 -0.000003413 140.0951 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000007559 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24822.inp" -scrdir="/scratch/" chk=000007559-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 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| 0.000104 0.000036 0.025489 0.011813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.3988444864 130 304 130 40 40 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 0 140.0951 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329833 0.000000 3.347951 3.211993 0.000000 2.406916 2.477249 1.531038 0.000000 4.213543 3.298041 1.418868 2.561158 0.000000 3.996515 4.460403 1.416413 2.559050 2.444050 0.000000 1.396772 1.252118 2.523701 1.524457 3.139824 3.591109 0.000000 5.381522 4.576485 2.456417 3.860629 1.412174 2.821658 4.448898 0.000000 5.216627 5.476717 2.458273 3.862171 2.825166 1.414345 4.781242 2.444449 0.000000 5.810484 5.528674 2.843253 4.374279 2.451916 2.450172 5.133806 1.415048 1.413348 0.000000 1.484588 2.736370 4.610574 3.780669 5.227632 5.286668 2.438059 6.323244 6.375380 6.835495 0.000000 3.216708 2.697719 2.172081 1.105245 2.827929 3.307025 2.128714 4.170773 4.511813 4.860721 4.481411 0.000000 2.431372 3.313844 2.176497 1.101128 3.466804 2.643485 2.153805 4.631117 4.054593 4.869639 3.909905 1.793902 0.000000 4.278096 2.775486 2.177669 2.757552 1.096153 3.436158 3.010396 2.180226 3.921245 3.445727 5.132247 2.741172 3.819596 0.000000 3.900623 4.877248 2.177914 2.758565 3.438355 1.096654 3.809905 3.918303 2.178784 3.442372 5.249085 3.570078 2.382640 4.342247 0.000000 6.185417 5.059727 3.446695 4.734814 2.174927 3.917537 5.169876 1.095888 3.438601 2.180217 6.992852 4.916292 5.597663 2.507229 5.014181 0.000000 5.927386 6.455972 3.447942 4.735388 3.921036 2.177478 5.671550 3.439670 1.095882 2.179960 7.075261 5.423737 4.733962 5.017104 2.504660 4.347274 0.000000 6.839609 6.533878 3.939037 5.470058 3.444986 3.444064 6.195186 2.182551 2.180860 1.095786 7.801980 5.935121 5.945066 4.351454 4.348295 2.514105 2.514126 0.000000 2.134762 2.692316 5.167907 4.143567 5.681663 6.025659 2.721276 6.878329 7.168241 7.546686 1.102882 4.607120 4.349359 5.389962 6.026596 7.471118 7.939588 8.540464 0.000000 2.131571 2.750503 4.636609 4.123224 5.014255 5.319679 2.739674 5.960913 6.223253 6.511598 1.102909 4.867836 4.448301 4.902890 5.455433 6.525833 6.946807 7.402086 1.797610 0.000000 2.059894 3.800749 5.281548 4.465308 6.053429 5.730921 3.316282 7.086475 6.816263 7.430672 1.098772 5.242054 4.350910 6.082310 5.510552 7.823575 7.382980 8.371358 1.817503 1.816538 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,10,8,9,5,6,4,3,7,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1/rA:21OO1C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s4;s5;s6;s8s9;s1;s4;s4;s5;s6;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3929931 0.5925215 0.5450250 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= 3534 LenP2D= 12476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.10D-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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.552498312355 -498.500196588152 0.052301724204 -498.668191480564 -0.167994892412 -498.686694899469 -0.018503418906 -498.757025224648 -0.070330325178 -498.762644799578 -0.005619574930 -498.762935382712 -0.000290583134 -498.763011720183 -0.000076337471 -498.763016706530 -0.000004986347 -498.763052812880 -0.000036106350 -498.763052976270 -0.000000163390 -498.763052954742 0.000000021528 -498.763053028112 -0.000000073369 -498.763053037202 -0.000000009090 -498.763053037841 -0.000000000639 -498.763053037865 -0.000000000024 -498.763053037872 -0.000000000008 -498.763053038 17 4.962921747244e+02 -2.292353803797e+03 7.328997315487e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 2818572288 MDV= 2782244091 LenX= 2782244091 LenY= 2782226750 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 5.45D-15 1.52D-09 XBig12= 2.04D+02 6.92D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 8.44D+01 2.83D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 3.34D-01 6.03D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.06D-04 9.23D-04. 38 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 9.65D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 9.42D-13 9.45D-08. 1 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 3.14D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.849 0.294 102.460 12.523 -2.797 67.403 193.618 4.078 225.650 37.048 -10.339 110.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.300S 2017-04-14T22:00:36.000+02:00 -18.81048 -18.76221 -10.03095 -9.95145 -9.92277 -9.91941 -9.90766 -9.90722 -9.90672 -9.90641 -9.90341 -1.00980 -0.93194 -0.78046 -0.72060 -0.67436 -0.66879 -0.62899 -0.54720 -0.53703 -0.50714 -0.46383 -0.44529 -0.42682 -0.42239 -0.40589 -0.40014 -0.38197 -0.37418 -0.36990 -0.35264 -0.33732 -0.32032 -0.30757 -0.30041 -0.29964 -0.26006 -0.23422 -0.22583 -0.21774 -0.05386 -0.03871 -0.03129 0.04083 0.08987 0.09212 0.10144 0.11618 0.12619 0.13497 0.14127 0.15382 0.15955 0.16514 0.16967 0.17697 0.18550 0.20471 0.21590 0.21726 0.23715 0.24455 0.26440 0.27411 0.28111 0.28602 0.30497 0.31292 0.32101 0.33335 0.34461 0.35579 0.36587 0.37519 0.38579 0.39165 0.40125 0.40939 0.42186 0.43655 0.44771 0.46079 0.48251 0.49124 0.51410 0.53034 0.54122 0.60404 0.61734 0.62805 0.64697 0.66306 0.69173 0.72033 0.75245 0.77575 0.82027 0.83109 0.84070 0.87280 0.91247 0.92482 0.94287 0.97755 0.99570 1.02789 1.03506 1.04412 1.07617 1.09033 1.12367 1.13881 1.17224 1.25366 1.30752 1.36834 1.47756 1.64320 1.68483 22.27848 22.43527 22.50057 22.54151 22.55430 22.62860 22.65876 22.67417 22.77488 41.49432 41.52607 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 C C C C C C C C C H H H H H H H H H H -0.259631 -0.244048 0.446295 -0.633095 -0.362955 -0.412038 0.277991 -0.219616 -0.219898 -0.241750 -0.505416 0.243851 0.237168 0.258269 0.232945 0.226747 0.226291 0.228721 0.242507 0.244621 0.233041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.259631 -0.244048 0.446295 -0.152076 -0.104686 -0.179093 0.277991 0.007131 0.006393 -0.013029 0.214753 0.00000 9.15546321e-02 -6.25420026e-01 -1.08128962e-01 1.22848664e+02 2.93672748e-01 1.02460086e+02 1.25226612e+01 -2.79654057e+00 6.74028325e+01 -3.6670 -0.0010 -0.0009 -0.0008 5.9149 10.6453 25.0500 28.5944 80.7443 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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