Gaussian 09 GINC-KIMIK2124 CBGUSER 000086592 EM64L-G09RevD.01 17-Jun-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 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9337.inp" -scrdir="/scratch/" chk=000086592.chk nprocshared=8 mem=31GB #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 000086592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 7 3 5 11 4 12 6 14 7 13 8 15 9 10 16 17 18 19 20 21 22 1.2292 1.4471 1.3398 1.0869 1.3416 1.0879 1.4462 1.0879 1.4896 1.0849 1.3411 1.0871 1.5062 1.4934 1.0874 1.0933 1.093 1.0936 1.0943 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 6 2 2 7 4 4 8 1 1 5 6 6 10 7 7 7 17 17 18 8 8 8 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 11 11 4 12 12 6 14 14 7 13 13 8 15 15 5 9 9 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 122.66 116.7826 120.5573 123.0644 116.9912 119.9444 122.9952 119.9812 117.0236 120.5029 121.789 117.7081 123.1697 117.316 119.5143 122.1611 120.961 116.8758 123.6649 120.0798 116.2553 111.4718 109.2254 109.1109 109.0437 107.9563 110.0179 109.8886 112.3226 109.8956 108.157 108.3169 108.154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 3 3 11 11 2 2 12 12 3 3 14 14 2 2 13 13 4 4 15 15 1 1 1 5 5 5 6 6 6 16 16 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 12 4 12 7 13 7 13 6 14 6 14 8 15 8 15 1 9 1 9 10 16 10 16 17 18 19 17 18 19 20 21 22 20 21 22 179.9988 0.0151 0.0843 -179.8994 -179.9554 0.1404 -0.0441 -179.9482 -179.9573 0.0168 0.0259 180.0 179.9945 -0.0076 0.0196 -179.9825 -0.4969 -179.9672 179.411 -0.0592 -179.9947 0.0041 0.0074 -179.9937 167.1837 -72.2521 48.0469 -13.3393 107.2249 -132.4761 -120.4486 0.0005 120.4506 59.5525 -179.9984 -59.5483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3182 LenP2D= 10923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00820 0.00870 0.01460 0.01478 0.01675 0.01932 0.02159 0.02172 0.02179 0.02185 0.02817 0.02862 0.02869 0.03363 0.05770 0.06624 0.07125 0.07277 0.13496 0.13948 0.15608 0.15981 0.15998 0.15999 0.16000 0.16001 0.16010 0.16053 0.16208 0.16370 0.19924 0.21524 0.21971 0.22003 0.22050 0.22686 0.23352 0.25039 0.26154 0.31624 0.33429 0.33938 0.34285 0.34313 0.34318 0.34495 0.34634 0.35021 0.35067 0.35125 0.35132 0.35252 0.36099 0.38169 0.38997 0.53437 0.56934 0.57764 0.78167 RFO step: Lambda=-3.23949853D-08. 1 2 3 0.00155856 0.00000303 0.00000000 0.00000296 0.00000046 0.00000046 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 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 2.40377 2.72888 2.60434 2.08055 2.61146 2.07929 2.74266 2.08089 2.80328 2.07665 2.59263 2.07948 2.88534 2.84560 2.08156 2.09173 2.09195 2.07984 2.09406 2.08575 2.09413 2.18498 2.06357 2.03463 2.14918 2.05675 2.07725 2.17409 2.06614 2.04295 2.12516 2.10348 2.05454 2.15943 2.04635 2.07740 2.13425 2.11571 2.03323 2.18529 2.06447 2.03342 1.92949 1.92857 1.92033 1.86800 1.90872 1.90788 1.93787 1.95177 1.93817 1.88863 1.85540 1.88838 3.14094 -0.00007 -0.00040 -3.14142 -3.14055 0.00073 0.00080 -3.14110 -3.14133 0.00042 -0.00033 3.14143 3.14082 -0.00069 -0.00093 3.14074 0.00104 -3.14011 -3.14025 0.00178 3.14098 -0.00044 -0.00070 3.14107 2.11781 -2.10068 0.00774 -1.02421 1.04048 -3.13428 -2.11376 -0.00232 2.10900 1.02766 3.13909 -1.03277 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00013 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00001 -0.00004 -0.00005 0.00002 -0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00001 -0.00002 0.00001 -0.00034 0.00033 0.00001 0.00000 0.00000 0.00030 -0.00015 -0.00004 0.00026 -0.00003 -0.00035 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00007 0.00004 0.00000 0.00011 0.00007 0.00000 0.00001 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00023 -0.00008 -0.00019 -0.00004 0.00001 0.00002 0.00003 0.00004 0.00430 0.00472 0.00416 0.00415 0.00457 0.00401 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00005 0.00000 0.00002 0.00002 0.00003 0.00002 0.00005 0.00001 0.00001 0.00002 0.00014 0.00004 0.00002 -0.00006 0.00004 0.00006 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00005 0.00005 -0.00006 0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00007 0.00004 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00005 0.00001 -0.00009 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00008 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00006 -0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00008 0.00011 0.00010 0.00013 0.00003 -0.00001 0.00002 -0.00002 0.00030 0.00034 0.00028 0.00026 0.00031 0.00024 -0.00028 -0.00027 -0.00029 -0.00024 -0.00023 -0.00025 0.00007 -0.00001 0.00008 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00001 0.00009 0.00002 0.00000 -0.00010 -0.00001 0.00008 -0.00001 0.00000 0.00000 -0.00010 0.00005 0.00006 0.00005 -0.00005 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00014 0.00012 0.00003 -0.00003 0.00000 -0.00002 -0.00036 0.00038 -0.00001 0.00003 -0.00002 0.00035 -0.00014 -0.00013 0.00027 0.00001 -0.00036 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00006 -0.00006 -0.00007 0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00015 0.00003 -0.00010 0.00009 0.00004 0.00001 0.00004 0.00002 0.00459 0.00506 0.00443 0.00441 0.00488 0.00425 -0.00027 -0.00026 -0.00028 -0.00024 -0.00023 -0.00026 2.40385 2.72887 2.60442 2.08054 2.61148 2.07930 2.74267 2.08090 2.80320 2.07663 2.59263 2.07949 2.88543 2.84562 2.08157 2.09163 2.09195 2.07991 2.09405 2.08576 2.09414 2.18488 2.06362 2.03468 2.14924 2.05671 2.07724 2.17405 2.06618 2.04296 2.12518 2.10335 2.05466 2.15946 2.04632 2.07741 2.13423 2.11535 2.03361 2.18528 2.06450 2.03341 1.92984 1.92843 1.92020 1.86827 1.90874 1.90752 1.93788 1.95177 1.93815 1.88863 1.85542 1.88837 3.14089 -0.00013 -0.00046 -3.14148 -3.14050 0.00072 0.00085 -3.14111 -3.14133 0.00043 -0.00031 3.14144 3.14083 -0.00069 -0.00093 3.14074 0.00089 -3.14008 -3.14034 0.00187 3.14102 -0.00042 -0.00065 3.14109 2.12240 -2.09562 0.01217 -1.01980 1.04536 -3.13003 -2.11403 -0.00258 2.10872 1.02742 3.13886 -1.03302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.008016 0.001559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.481872e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 9 10 10 10 7 3 5 11 4 12 6 14 7 13 8 15 9 10 16 17 18 19 20 21 22 1.272 1.4441 1.3782 1.101 1.3819 1.1003 1.4514 1.1012 1.4834 1.0989 1.372 1.1004 1.5269 1.5058 1.1015 1.1069 1.107 1.1006 1.1081 1.1037 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 4 3 3 6 2 2 7 4 4 8 1 1 5 6 6 10 7 7 7 17 17 18 8 8 8 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 11 11 4 12 12 6 14 14 7 13 13 8 15 15 5 9 9 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 125.1902 118.2341 116.5757 123.1392 117.8433 119.0175 124.566 118.3813 117.0527 121.7628 120.5206 117.7166 123.7261 117.2474 119.0265 122.2835 121.2211 116.4954 125.2082 118.2853 116.5065 110.5518 110.4988 110.0269 107.0285 109.3618 109.3138 111.0318 111.8284 111.049 108.2103 106.3068 108.1961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 3 3 11 11 2 2 12 12 3 3 14 14 2 2 13 13 4 4 15 15 1 1 1 5 5 5 6 6 6 16 16 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 3 3 3 3 5 5 5 5 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 4 12 4 12 7 13 7 13 6 14 6 14 8 15 8 15 1 9 1 9 10 16 10 16 17 18 19 17 18 19 20 21 22 20 21 179.9628 -0.004 -0.0232 -179.99 -179.9401 0.042 0.0461 -179.9718 -179.9852 0.0243 -0.0187 179.9907 179.9558 -0.0395 -0.0535 179.9511 0.0598 -179.9153 -179.9228 0.1021 179.9649 -0.025 -0.0398 179.9703 121.3416 -120.3602 0.4435 -58.6831 59.6151 -179.5812 -121.1093 -0.1332 120.8367 58.8807 179.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.826260 0.000000 4.273398 1.447144 0.000000 5.131686 2.452021 1.341555 0.000000 2.383058 1.339825 2.445822 3.673558 0.000000 6.549717 3.795067 2.450358 1.446176 4.896172 0.000000 1.229161 2.457658 3.812513 4.909295 1.489595 6.235721 0.000000 7.531079 4.903977 3.677385 2.451959 6.100195 1.341073 7.361163 0.000000 2.384157 3.790116 4.997575 6.210707 2.552621 7.447517 1.506164 8.648519 0.000000 8.970035 6.273121 4.950154 3.844731 7.395944 2.499816 8.724615 1.493392 9.946932 0.000000 2.532843 1.086933 2.166382 2.673290 2.111237 4.117841 2.671208 5.014615 4.159313 6.472302 0.000000 4.863222 2.169528 1.087915 2.107219 2.668653 2.685770 4.153742 4.022571 5.085533 5.070382 3.109791 0.000000 3.319312 2.122191 2.708551 4.045394 1.084925 5.048348 2.213328 6.342992 2.702198 7.506349 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|22 H 1S|2S 1.13246 0.85924 0.97326 0.84619 1.34242 1.08455 0.97035 0.45106 0.20148 0.34975 1.17444 0.81395 0.76986 0.48078 0.93716 0.96420 0.70439 0.00604 0.09621 0.19861 1.17437 0.81402 0.76008 0.48122 0.93088 0.93526 0.76580 0.01770 0.09637 0.24354 1.17442 0.81397 0.76668 0.48253 0.93892 0.94137 0.73424 0.02421 0.09569 0.23065 1.17437 0.81400 0.75638 0.51668 0.91777 0.93284 0.77908 0.05297 0.13873 0.27411 1.17440 0.81404 0.76253 0.44776 0.92518 0.93250 0.77179 0.03057 0.10862 0.23926 1.17459 0.81392 0.79367 0.31088 0.93859 0.87088 0.67424 0.07878 0.00801 0.16506 1.17444 0.81410 0.76099 0.47658 0.92247 0.93579 0.72798 0.00769 0.11058 0.23797 1.17417 0.81426 0.73071 0.69025 0.90880 0.91533 0.93352 0.17985 0.19176 0.23588 1.17417 0.81433 0.72824 0.70063 0.89450 0.92563 0.92738 0.15610 0.20956 0.21061 0.51483 0.21266 0.52062 0.24659 0.52037 0.24697 0.51970 0.24259 0.52077 0.24203 0.52128 0.24830 0.51519 0.26308 0.50784 0.24346 0.50830 0.24214 0.51081 0.25711 0.51404 0.25861 0.51081 0.25712 3.4350 2.5507 -0.0234 4.2785 -53.3660 -59.1649 -63.4657 -11.0649 0.1068 -0.0749 5.2995 -0.4994 -4.8001 -11.0649 0.1068 -0.0749 47.5576 -0.1423 -0.5494 16.4081 30.9019 -0.2552 -10.9504 -4.1166 0.2712 0.3883 -3829.6959 -233.3938 -80.0031 -126.6404 -0.6420 1.1112 0.9035 2.7256 -0.5499 -764.2176 -695.4387 -56.6402 -2.8348 -0.9061 7.9704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889905 0.000000 4.333628 1.444061 0.000000 5.201908 2.485339 1.381928 0.000000 2.415429 1.378156 2.505680 3.765184 0.000000 6.633999 3.840515 2.508384 1.451351 5.013516 0.000000 1.272023 2.500450 3.861093 4.983806 1.483433 6.331475 0.000000 7.620392 4.975109 3.765220 2.489943 6.238127 1.371961 7.472073 0.000000 2.441879 3.846453 5.064654 6.308277 2.559844 7.572939 1.526856 8.790886 0.000000 9.086229 6.368945 5.064112 3.901160 7.568815 2.555779 8.868195 1.505825 10.128465 0.000000 2.531009 1.100980 2.191286 2.726802 2.114027 4.177246 2.665986 5.095631 4.174235 6.572332 0.000000 4.959163 2.186372 1.100313 2.143731 2.756458 2.748985 4.233462 4.116416 5.183890 5.197713 3.149514 0.000000 3.368250 2.155269 2.778270 4.153562 1.098917 5.193409 2.219137 6.512357 2.704512 7.718614 3.103065 2.573860 0.000000 5.002070 2.705481 2.137510 1.101162 4.082347 2.184652 5.059696 2.718650 6.505260 4.223942 2.480621 3.110933 4.706880 0.000000 7.068951 4.184645 2.743853 2.186261 5.153735 1.100416 6.576336 2.135011 7.665450 2.787010 4.757529 2.524343 5.097616 3.141573 0.000000 7.468844 5.073213 4.089637 2.710144 6.418882 2.127875 7.506483 1.101517 8.916865 2.227419 4.952400 4.681479 6.863663 2.471952 3.102885 0.000000 3.171731 4.150205 5.223898 6.513326 2.836993 7.695935 2.177870 8.953329 1.106896 10.234175 4.616949 5.200775 2.710565 6.812508 7.692669 9.157068 0.000000 3.165990 4.153692 5.230327 6.518164 2.842987 7.702548 2.177287 8.958920 1.107015 10.240862 4.616246 5.210681 2.722855 6.814524 7.701404 9.160838 1.779995 0.000000 2.563690 4.658130 5.973691 7.143464 3.487061 8.468564 2.166472 9.633163 1.100602 11.015266 4.778171 6.195912 3.778918 7.214461 8.639237 9.669157 1.801200 1.800762 0.000000 9.638129 6.988522 5.731775 4.537017 8.209823 3.284040 9.474073 2.166373 10.757702 1.108129 7.125997 5.909706 8.394531 4.745618 3.563741 2.593111 10.950663 10.812085 11.622639 0.000000 9.336352 6.507644 5.108549 4.158510 7.586073 2.708944 8.969509 2.172951 10.121435 1.103733 6.885300 5.004293 7.577124 4.726671 2.480000 3.136727 10.155431 10.163190 11.071335 1.791819 0.000000 9.637176 6.987594 5.730365 4.536565 8.208168 3.282824 9.472632 2.166617 10.755997 1.108167 7.126075 5.907094 8.392154 4.746673 3.561058 2.595114 10.804423 10.955979 11.619939 1.773578 1.791689 0.000000 7.0822483 0.3240373 0.3110738 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3162 LenP2D= 10838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.17D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.510823968276 -424.596268553141 -0.085444584866 -424.672811603847 -0.076543050706 -422.591051785543 2.081759818304 -424.556024761305 -1.964972975763 -424.743234577239 -0.187209815934 -424.752283648917 -0.009049071678 -424.756588946981 -0.004305298064 -424.756847835349 -0.000258888368 -424.756859959688 -0.000012124338 -424.756861723520 -0.000001763833 -424.756943555902 -0.000081832381 -424.756943540780 0.000000015122 -424.756943611185 -0.000000070405 -424.756943617081 -0.000000005896 -424.756943622571 -0.000000005490 -424.756943622641 -0.000000000070 -424.756943622652 -0.000000000011 -424.756943622655 -0.000000000003 -424.756943623 19 4.232190416168e+02 -1.874280426833e+03 5.834599975150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078083. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35142342e+00 1.00351694e+00 -9.21407740e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005706758 -0.058154841 -0.000132685 0.036289290 -0.003414384 -0.000055742 -0.032069335 0.008228512 -0.000020959 0.027985470 -0.008372352 0.000071602 -0.034901941 0.004835484 -0.000357231 -0.020672500 0.002947210 -0.000053032 0.012944847 0.047734705 -0.000053312 0.021120707 -0.004139376 0.000021127 0.000160917 0.007117697 0.005575795 -0.000946107 -0.000525693 0.000009348 -0.004802662 -0.008121251 0.000021091 0.001105617 0.007975009 -0.000031828 0.001418341 0.008044696 0.000067852 -0.000963881 -0.008243504 0.000024305 0.000164888 0.008487247 -0.000017208 -0.001744396 -0.008665389 0.000020112 0.000217288 0.007192631 -0.000603812 -0.006229258 -0.000391772 -0.005472895 -0.007305020 -0.003326322 0.001000193 0.007413567 -0.002506909 -0.005109385 -0.000879355 0.005783784 -0.000015954 0.007400282 -0.002485184 0.005112617 0.058154841 0.013594460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -424.766705271629 -424.766750833500 -0.000045561871 -424.766750294866 0.000000538635 -424.766776716772 -0.000026421906 -424.766776748607 -0.000000031835 -424.766776741874 0.000000006732 -424.766776779089 -0.000000037215 -424.766776779725 -0.000000000636 -424.766776780133 -0.000000000408 -424.766776780219 -0.000000000086 -424.766776780223 -0.000000000004 -424.766776780 11 4.225290637180e+02 -1.859731004521e+03 5.766009089794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31078083. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 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 O O O O O O O O O O O O O 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 -18.736106 -9.975662 -9.924697 -9.924089 -9.920231 -9.917229 -9.917098 -9.905821 -9.905499 -9.890033 -0.927857 -0.757477 -0.729726 -0.693351 -0.665000 -0.629129 -0.566574 -0.513201 -0.510168 -0.469406 -0.433819 -0.421588 -0.393749 -0.388736 -0.384422 -0.378640 -0.356778 -0.349605 -0.333378 -0.329339 -0.320488 -0.317582 -0.313176 -0.299476 -0.256673 -0.194758 -0.188138 -0.107934 -0.039730 0.014070 0.036937 0.086926 0.093490 0.098091 0.104953 0.120649 0.130115 0.141491 0.145956 0.155513 0.156261 0.162221 0.177909 0.187732 0.192184 0.226784 0.242052 0.243837 0.253355 0.256037 0.263481 0.273518 0.282072 0.294790 0.301830 0.307765 0.312695 0.318243 0.321183 0.342011 0.355968 0.365587 0.376049 0.384969 0.386711 0.418860 0.431470 0.432943 0.459186 0.461865 0.469924 0.472397 0.519469 0.536353 0.539450 0.575684 0.609865 0.640112 0.663065 0.739201 0.759310 0.810947 0.813218 0.847680 0.864936 0.878309 0.902227 0.913950 0.941109 0.958460 0.994813 1.044780 1.049479 1.054391 1.105216 1.163754 1.241414 1.254280 1.274047 1.302043 1.327082 1.353374 1.364870 1.649253 22.308550 22.430502 22.469675 22.530358 22.597490 22.624378 22.683719 22.729611 22.752517 41.546876 29.117680 15.957797 15.957081 15.955457 15.955074 15.955034 15.955613 15.954458 15.956641 15.954902 2.616206 1.533358 1.551579 1.567327 1.467549 1.515000 1.577561 1.081151 1.445854 1.371427 1.095915 1.462304 1.211113 1.379455 1.020468 0.935157 1.353578 1.391835 1.435523 1.338695 1.317471 1.100974 1.450012 1.379572 1.271465 1.344706 2.329539 1.545285 1.659593 1.511491 1.363870 1.010794 1.099359 1.068363 1.034900 1.147892 1.149707 1.277860 1.099139 1.103253 0.916155 1.210237 1.288810 1.121642 1.430237 1.448520 1.116118 1.310989 1.365484 1.214407 1.617492 1.313563 1.223521 1.281038 1.211226 1.379215 1.550696 1.582260 1.447139 1.374685 1.607493 1.469593 1.903022 2.080548 1.411712 1.871144 2.135810 1.934963 1.818526 1.516611 2.749295 1.495844 2.446369 2.580859 2.458496 2.362836 2.601770 2.504781 2.684893 2.282338 2.692982 2.694092 2.194666 3.027285 2.871357 3.052685 3.102941 2.880226 2.838511 3.029658 2.929322 2.511945 2.536694 2.517788 2.681743 2.695913 2.729346 2.505150 2.730414 2.709733 2.694591 2.757879 2.746934 5.126184 57.408551 57.407478 57.406281 57.402705 57.393635 57.385076 57.395481 57.393973 57.389688 105.845898 4.225290637180D+02 PT1042.700S 2017-06-17T19:16:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.210763 -0.145632 -0.219240 -0.202671 -0.356931 -0.206649 0.171362 -0.168588 -0.774527 -0.741158 0.272509 0.232791 0.232661 0.237713 0.237204 0.230417 0.221730 0.248705 0.249558 0.232079 0.227354 0.232077 0.00000 -9.91723 -9.91710 -9.90582 -9.90550 -9.89003 -0.92786 -0.75748 -0.72973 -0.69335 -0.66500 -0.62913 -0.56657 -0.51320 -0.51017 -0.46941 -0.43382 -0.42159 -0.39375 -0.38874 -0.38442 -0.37864 -0.35678 -0.34961 -0.33338 -0.32934 -0.32049 -0.31758 -0.31318 -0.29948 -0.25667 -0.19476 -0.18814 -0.10793 -0.03973 0.01407 0.03694 0.08693 0.09349 0.09809 0.10495 0.12065 0.13012 0.14149 0.14596 0.15551 0.15626 0.16222 0.17791 0.18773 0.19218 0.22678 0.24205 0.24384 0.25336 0.25604 0.26348 0.27352 0.28207 0.29479 0.30183 0.30777 0.31270 0.31824 0.32118 0.34201 0.35597 0.36559 0.37605 0.38497 0.38671 0.41886 0.43147 0.43294 0.45919 0.46186 0.46992 0.47240 0.51947 0.53635 0.53945 0.57568 0.60986 0.64011 0.66306 0.73920 0.75931 0.81095 0.81322 0.84768 0.86494 0.87831 0.90223 0.91395 0.94111 0.95846 0.99481 1.04478 1.04948 1.05439 1.10522 1.16375 1.24141 1.25428 1.27405 1.30204 1.32708 1.35337 1.36487 1.64925 22.30855 22.43050 22.46968 22.53036 22.59749 22.62438 22.68372 22.72961 22.75252 41.54688 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 O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73611 -9.97566 -9.92470 -9.92409 -9.92023 -9.91723 -9.91710 -9.90582 -9.90550 -9.89003 -0.92786 -0.75748 -0.72973 -0.69335 -0.66500 -0.62913 -0.56657 -0.51320 -0.51017 -0.46941 -0.43382 -0.42159 -0.39375 -0.38874 -0.38442 -0.37864 -0.35678 -0.34961 -0.33338 -0.32934 -0.32049 -0.31758 -0.31318 -0.29948 -0.25667 -0.19476 -0.18814 -0.10793 -0.03973 0.01407 0.03694 0.08693 0.09349 0.09809 0.10495 0.12065 0.13012 0.14149 0.14596 0.15551 0.15626 0.16222 0.17791 0.18773 0.19218 0.22678 0.24205 0.24384 0.25336 0.25604 0.26348 0.27352 0.28207 0.29479 0.30183 0.30777 0.31270 0.31824 0.32118 0.34201 0.35597 0.36559 0.37605 0.38497 0.38671 0.41886 0.43147 0.43294 0.45919 0.46186 0.46992 0.47240 0.51947 0.53635 0.53945 0.57568 0.60986 0.64011 0.66306 0.73920 0.75931 0.81095 0.81322 0.84768 0.86494 0.87831 0.90223 0.91395 0.94111 0.95846 0.99481 1.04478 1.04948 1.05439 1.10522 1.16375 1.24141 1.25428 1.27405 1.30204 1.32708 1.35337 1.36487 1.64925 22.30855 22.43050 22.46968 22.53036 22.59749 22.62438 22.68372 22.72961 22.75252 41.54688 0.58056 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11890 0.00891 0.01843 0.03009 0.02408 -0.00294 0.01466 -0.00536 0.00993 -0.03277 -0.00840 0.02988 0.00175 -0.03014 0.00029 0.00000 -0.01802 0.01801 0.02351 0.00069 0.01647 -0.00015 0.02169 0.00001 0.00001 0.00001 0.00114 0.00000 -0.00001 -0.00002 -0.00002 0.00074 0.01056 -0.01193 0.00639 -0.00382 0.01393 -0.00436 -0.02221 -0.01074 -0.00039 -0.00017 -0.01745 0.00033 0.00328 0.01540 -0.01269 0.00005 -0.04300 0.00054 -0.01593 0.00001 0.00390 -0.00929 0.00591 0.00011 0.01703 0.00016 0.01030 0.00068 0.00647 0.00014 -0.00513 -0.00137 -0.00004 0.01123 -0.00444 0.00508 -0.00031 0.00015 0.00096 -0.00008 0.02592 -0.01310 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|22 H 1S|2S 1.13255 0.85917 0.97610 0.86754 1.34448 1.05337 0.96386 0.46431 0.22289 0.36188 1.17448 0.81400 0.76793 0.50463 0.92707 0.95400 0.70144 0.00152 0.09282 0.20212 1.17441 0.81407 0.75827 0.50590 0.91873 0.92607 0.76240 0.02470 0.09568 0.24800 1.17447 0.81402 0.76653 0.50279 0.92548 0.93080 0.72657 0.01920 0.09033 0.23584 1.17441 0.81405 0.75451 0.53099 0.90844 0.92108 0.77673 0.02468 0.12667 0.27852 1.17443 0.81409 0.76107 0.47039 0.91368 0.92437 0.76746 0.02899 0.10546 0.24360 1.17466 0.81397 0.79199 0.33733 0.92839 0.85377 0.67003 0.06349 0.00833 0.17565 1.17450 0.81414 0.76161 0.49389 0.91052 0.92577 0.71934 0.00308 0.10572 0.23983 1.17421 0.81427 0.72744 0.71636 0.89706 0.91921 0.91557 0.19161 0.21857 0.20901 1.17421 0.81436 0.72591 0.71521 0.88382 0.92307 0.92026 0.15325 0.21573 0.21329 0.50857 0.22784 0.51449 0.25668 0.51395 0.26370 0.51364 0.25774 0.51458 0.25539 0.51508 0.26526 0.50478 0.26313 0.50463 0.26292 0.50648 0.24022 0.50511 0.26292 0.51003 0.26240 0.50508 0.26289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.246147 -0.140009 -0.228228 -0.186047 -0.310084 -0.203560 0.182393 -0.148389 -0.783315 -0.739123 0.263590 0.228831 0.222351 0.228626 0.230032 0.219663 0.232096 0.232450 0.253297 0.231973 0.227566 0.232036 0.00000 1.51371885e+00 1.10011827e+00 -1.26467821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8475 2.7962 -0.3214 4.7671 -52.0817 -59.4547 -64.2000 -12.0408 1.1887 -0.2699 6.4971 -0.8759 -5.6212 -12.0408 1.1887 -0.2699 61.1611 0.2827 -3.4731 15.9678 33.5505 -5.4784 -9.0073 -3.2468 -2.3301 -3.1934 -3882.6170 -241.8290 -83.8794 -137.8274 32.7223 -0.8971 7.6265 20.4730 8.0627 -783.9533 -737.3771 -55.7743 7.0235 8.5300 2.7587 0 -424.7667768 9.226E-9 1.526E-5 4.8304471,-0.6512093,-4.1792377,-8.9520131,0.8837428,-0.200692 C01 [X(C9H12O1)] 1.5137188 1.1001183 -0.1264678 @ -0.000030872 -0.000013446 -0.000008879 0.000020942 -0.000020163 0.000004800 0.000003314 0.000000742 0.000001975 -0.000006450 -0.000003833 -0.000001937 -0.000027505 0.000004092 0.000006729 0.000007757 0.000001428 0.000006491 0.000063243 0.000054709 -0.000022185 -0.000007283 -0.000006563 -0.000002447 -0.000002420 0.000035387 -0.000004149 0.000009908 0.000002271 -0.000003289 0.000001727 0.000003843 -0.000013295 -0.000002803 0.000002398 0.000008333 0.000014642 -0.000005864 0.000010189 0.000001748 0.000000115 -0.000011088 -0.000002356 0.000000450 0.000008709 0.000002365 0.000000051 -0.000014652 -0.000009005 -0.000030840 0.000006174 -0.000010987 -0.000017375 0.000011597 -0.000021038 -0.000004532 0.000003865 -0.000001657 0.000004795 0.000002930 -0.000000109 -0.000002449 0.000008671 -0.000003163 -0.000005216 0.000001458 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000086592 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3407.inp" -scrdir="/scratch/" chk=000086592-Freq.chk nprocshared=8 mem=31GB #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 000086592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000065 0.000016 0.014284 0.003631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.808499e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 435.8342571138 124 288 124 37 37 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.889905 0.000000 4.333628 1.444061 0.000000 5.201907 2.485338 1.381927 0.000000 2.415429 1.378157 2.505681 3.765184 0.000000 6.633999 3.840514 2.508384 1.451351 5.013516 0.000000 1.272022 2.500450 3.861093 4.983806 1.483433 6.331474 0.000000 7.620392 4.975108 3.765219 2.489943 6.238127 1.371961 7.472072 0.000000 2.441879 3.846453 5.064654 6.308277 2.559844 7.572939 1.526856 8.790886 0.000000 9.086229 6.368945 5.064112 3.901160 7.568815 2.555780 8.868195 1.505826 10.128465 0.000000 2.531009 1.100980 2.191287 2.726803 2.114027 4.177246 2.665986 5.095631 4.174234 6.572332 0.000000 4.959163 2.186372 1.100313 2.143731 2.756458 2.748985 4.233462 4.116416 5.183890 5.197713 3.149514 0.000000 3.368250 2.155269 2.778270 4.153562 1.098917 5.193409 2.219137 6.512357 2.704512 7.718614 3.103066 2.573861 0.000000 5.002070 2.705481 2.137510 1.101162 4.082347 2.184652 5.059696 2.718649 6.505260 4.223942 2.480621 3.110933 4.706880 0.000000 7.068951 4.184645 2.743853 2.186261 5.153735 1.100415 6.576336 2.135011 7.665450 2.787009 4.757529 2.524344 5.097617 3.141573 0.000000 7.468843 5.073213 4.089636 2.710143 6.418882 2.127875 7.506483 1.101516 8.916865 2.227419 4.952399 4.681479 6.863663 2.471952 3.102885 0.000000 3.171731 4.150205 5.223898 6.513325 2.836993 7.695935 2.177871 8.953329 1.106896 10.234175 4.616949 5.200774 2.710565 6.812508 7.692669 9.157067 0.000000 3.165989 4.153692 5.230327 6.518164 2.842986 7.702547 2.177287 8.958919 1.107015 10.240862 4.616246 5.210681 2.722855 6.814524 7.701404 9.160837 1.779995 0.000000 2.563690 4.658130 5.973691 7.143465 3.487061 8.468564 2.166472 9.633163 1.100602 11.015266 4.778171 6.195913 3.778919 7.214461 8.639238 9.669157 1.801201 1.800763 0.000000 9.638128 6.988521 5.731775 4.537017 8.209823 3.284040 9.474073 2.166373 10.757702 1.108129 7.125997 5.909705 8.394531 4.745617 3.563740 2.593112 10.950663 10.812084 11.622639 0.000000 9.336352 6.507644 5.108549 4.158510 7.586074 2.708944 8.969509 2.172952 10.121436 1.103732 6.885300 5.004294 7.577125 4.726671 2.480000 3.136727 10.155431 10.163190 11.071336 1.791819 0.000000 9.637176 6.987595 5.730365 4.536566 8.208169 3.282825 9.472633 2.166618 10.755997 1.108168 7.126075 5.907095 8.392155 4.746673 3.561058 2.595114 10.804423 10.955979 11.619940 1.773579 1.791689 0.000000 C9H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:10,9,8,6,4,3,2,5,7,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:22O1C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s1s5;s6;s7;s8;s2;s3;s5;s4;s6;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 7.0822482 0.3240373 0.3110738 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= 3570 NPrTT= 18012 LenC2= 3162 LenP2D= 10838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.17D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.536898465782 -424.612806941538 -0.075908475756 -424.658517132507 -0.045710190969 -422.634545612257 2.023971520250 -424.587685279315 -1.953139667057 -424.747252152121 -0.159566872806 -424.759241758164 -0.011989606043 -424.766157822755 -0.006916064590 -424.766674835550 -0.000517012795 -424.766743850360 -0.000069014810 -424.766745777697 -0.000001927337 -424.766797867849 -0.000052090152 -424.766797743739 0.000000124110 -424.766797935003 -0.000000191264 -424.766797937944 -0.000000002942 -424.766797948696 -0.000000010751 -424.766797949676 -0.000000000981 -424.766797949745 -0.000000000068 -424.766797949771 -0.000000000026 -424.766797949765 0.000000000006 -424.766797950 20 4.225288800002e+02 -1.859730502013e+03 5.766005669494e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078291. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31064379. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 1.71D+03 4.06D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 4.60D+02 4.04D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 1.63D+00 2.38D-01. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 3.62D-04 4.39D-03. 32 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 2.69D-08 3.04D-05. 2 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.81D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 4.62D-16 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.208 16.000 90.826 -0.019 0.005 52.254 685.107 61.558 181.638 0.006 -0.004 76.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT346S 2017-06-17T19:17:44.000+02:00 -18.73611 -9.97567 -9.92471 -9.92410 -9.92024 -9.91724 -9.91711 -9.90583 -9.90550 -9.89004 -0.92786 -0.75748 -0.72973 -0.69335 -0.66500 -0.62913 -0.56658 -0.51321 -0.51017 -0.46941 -0.43382 -0.42159 -0.39375 -0.38874 -0.38442 -0.37864 -0.35678 -0.34961 -0.33338 -0.32934 -0.32049 -0.31759 -0.31318 -0.29948 -0.25668 -0.19477 -0.18814 -0.10794 -0.03974 0.01406 0.03692 0.08692 0.09349 0.09809 0.10494 0.12064 0.13011 0.14149 0.14596 0.15551 0.15625 0.16222 0.17790 0.18773 0.19218 0.22677 0.24205 0.24380 0.25335 0.25603 0.26348 0.27347 0.28205 0.29476 0.30180 0.30771 0.31268 0.31821 0.32117 0.34198 0.35596 0.36554 0.37603 0.38494 0.38669 0.41883 0.43146 0.43293 0.45920 0.46183 0.46993 0.47238 0.51946 0.53635 0.53948 0.57568 0.60986 0.64010 0.66306 0.73918 0.75930 0.81095 0.81323 0.84767 0.86493 0.87830 0.90222 0.91394 0.94108 0.95846 0.99480 1.04478 1.04947 1.05439 1.10522 1.16376 1.24144 1.25428 1.27405 1.30202 1.32704 1.35332 1.36481 1.64926 22.30854 22.43049 22.46967 22.53035 22.59749 22.62437 22.68371 22.72960 22.75250 41.54687 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.246140 -0.140026 -0.228220 -0.186054 -0.310040 -0.203570 0.182359 -0.148380 -0.783281 -0.739134 0.263583 0.228821 0.222351 0.228619 0.230036 0.219667 0.232088 0.232445 0.253284 0.231982 0.227569 0.232040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.246140 0.123557 0.000601 0.042565 -0.087689 0.026466 0.182359 0.071287 -0.065464 -0.047543 0.00000 1.50772787e+00 -1.11545557e+00 1.21668313e-03 2.97208208e+02 1.60003741e+01 9.08259180e+01 -1.90923934e-02 5.20405054e-03 5.22537701e+01 -3.9245 -0.0009 -0.0008 -0.0006 4.5424 24.8214 49.0202 59.8919 78.3105 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 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