Gaussian 09 GINC-KIMIK2065 CBGUSER 000187283 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14644.inp" -scrdir="/scratch/" chk=000187283.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 8 21 12 22 12 5 6 7 8 9 12 13 14 10 15 16 17 11 18 11 19 20 1.4391 0.9792 1.3788 0.9941 1.2079 1.4091 1.5043 1.402 1.5076 1.401 1.4989 1.1266 1.1134 1.3973 1.0896 1.1043 1.1157 1.3977 1.0898 1.3976 1.0893 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 12 5 5 6 4 4 8 4 4 4 12 12 13 4 4 10 1 1 1 5 5 16 5 5 11 7 7 11 9 9 10 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 6 7 7 8 9 9 12 13 14 13 14 14 10 15 15 5 16 17 16 17 17 11 18 18 11 19 19 10 20 20 3 6 6 110.0699 112.8928 120.8181 119.8374 119.3434 120.9239 119.4206 119.6518 111.1852 109.718 111.4863 108.4426 110.6118 105.1803 120.2382 120.015 119.7462 111.0604 108.6819 102.9831 112.9782 111.6094 109.0236 120.5193 119.9509 119.5291 120.0403 119.8699 120.0896 119.944 119.9546 120.1013 119.5697 109.583 130.8365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 21 21 21 22 22 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 9 9 9 4 4 8 8 4 4 13 13 14 14 4 4 15 15 5 5 18 18 7 7 19 19 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 5 16 17 3 6 8 9 8 9 12 13 14 12 13 14 10 15 10 15 1 16 17 1 16 17 11 18 11 18 2 3 2 3 2 3 11 19 11 19 10 20 10 20 9 20 9 20 59.6967 -65.1788 179.2856 0.0923 179.0244 -1.2885 179.415 179.0979 -0.1987 81.6881 -38.2674 -154.3728 -98.6963 141.3481 25.2428 0.1408 -179.5603 -179.4786 0.8204 59.7437 -177.8375 -54.5541 -120.9614 1.4575 124.7408 0.1464 179.8387 -179.1592 0.533 124.1925 -57.0351 -115.098 63.6744 -0.242 178.5303 -0.0284 -179.8944 179.6735 -0.1926 -0.0347 179.842 -179.7283 0.1484 -0.0252 -179.9017 179.8406 -0.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 4278 NPrTT= 22018 LenC2= 4073 LenP2D= 14458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.90D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00708 0.00875 0.00977 0.01495 0.01990 0.02030 0.02095 0.02098 0.02107 0.02123 0.02136 0.02146 0.02707 0.04045 0.05096 0.06164 0.06871 0.07238 0.09815 0.11633 0.13691 0.14057 0.15382 0.15873 0.16000 0.16003 0.16040 0.16101 0.21553 0.21759 0.22004 0.22515 0.23017 0.24483 0.24947 0.26104 0.28948 0.30548 0.31021 0.32000 0.32309 0.32486 0.33170 0.33287 0.34842 0.34860 0.34911 0.34982 0.36115 0.41608 0.43373 0.45218 0.45732 0.45912 0.47150 0.47638 0.48717 0.51655 0.92272 RFO step: Lambda=-9.15138414D-09. 1 2 3 0.00323561 0.00001046 0.00000000 0.00000742 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.80876 1.87286 2.65312 1.88281 2.36335 2.69592 2.88207 2.67348 2.87357 2.67680 2.87491 2.09600 2.08174 2.67210 2.07274 2.09433 2.08108 2.67082 2.07385 2.66808 2.07033 2.07020 1.89210 1.90295 2.11754 2.08079 2.08485 2.11773 2.07928 2.08617 1.97847 1.90536 1.94164 1.86397 1.89017 1.88025 2.11534 2.07962 2.08822 1.96698 1.92313 1.81437 1.92153 1.93897 1.89535 2.11736 2.07783 2.08800 2.08870 2.09451 2.09997 2.08488 2.09753 2.10078 2.12317 1.93529 2.22442 1.01838 -1.13552 3.11965 -0.02278 3.09421 0.00319 -3.14055 -3.13583 0.00362 1.45057 -0.62476 -2.69746 -1.69361 2.51424 0.44154 -0.00662 3.13811 3.13750 -0.00095 1.07244 -3.05597 -0.95570 -2.06700 0.08778 2.18805 0.00183 3.14050 3.14131 -0.00320 2.45282 -0.71515 -1.73138 1.38384 0.28933 -2.87864 0.00411 -3.13946 -3.14064 -0.00102 -0.00437 3.13867 3.14016 0.00002 0.00140 3.14155 -3.13821 0.00193 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00018 -0.00001 -0.00003 -0.00001 0.00002 0.00010 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00005 0.00001 0.00000 0.00003 -0.00004 0.00054 0.00001 0.00022 -0.00036 -0.00013 -0.00035 0.00004 0.00000 -0.00004 0.00006 -0.00001 0.00005 0.00001 -0.00005 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00015 0.00018 0.00029 0.00024 0.00029 -0.00047 -0.00100 -0.00020 -0.00011 -0.00003 0.00006 -0.00129 -0.00119 -0.00090 -0.00147 -0.00136 -0.00107 -0.00006 -0.00008 0.00010 0.00009 -0.00051 -0.00047 -0.00057 -0.00060 -0.00056 -0.00066 -0.00002 -0.00003 0.00007 0.00006 0.00798 0.00740 0.00808 0.00750 0.00742 0.00684 0.00003 0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00002 -0.00005 0.00008 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00007 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00024 0.00016 0.00022 -0.00001 0.00004 0.00000 0.00010 -0.00007 0.00002 0.00010 0.00001 0.00008 0.00017 0.00008 0.00015 -0.00002 0.00002 -0.00009 -0.00006 -0.00008 0.00000 -0.00002 -0.00017 -0.00010 -0.00012 -0.00008 -0.00004 0.00002 0.00006 0.00026 0.00031 0.00031 0.00037 0.00032 0.00037 0.00007 0.00004 0.00003 0.00000 0.00013 0.00001 0.00009 -0.00003 -0.00012 0.00000 -0.00009 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00015 -0.00002 -0.00003 -0.00001 -0.00001 0.00010 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00006 0.00050 0.00004 0.00018 -0.00029 -0.00009 -0.00040 0.00004 0.00001 -0.00004 0.00011 0.00001 -0.00002 0.00003 -0.00005 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00016 0.00016 0.00053 0.00040 0.00051 -0.00047 -0.00096 -0.00020 -0.00002 -0.00010 0.00008 -0.00120 -0.00118 -0.00082 -0.00129 -0.00128 -0.00092 -0.00008 -0.00006 0.00001 0.00003 -0.00059 -0.00047 -0.00059 -0.00077 -0.00066 -0.00078 -0.00010 -0.00007 0.00009 0.00012 0.00824 0.00771 0.00839 0.00786 0.00774 0.00721 0.00010 0.00006 0.00008 0.00004 0.00011 0.00003 0.00008 0.00000 -0.00011 -0.00003 -0.00007 0.00001 2.80877 1.87284 2.65313 1.88280 2.36332 2.69594 2.88192 2.67346 2.87354 2.67679 2.87490 2.09609 2.08178 2.67212 2.07275 2.09433 2.08107 2.67082 2.07385 2.66807 2.07033 2.07020 1.89207 1.90292 2.11758 2.08075 2.08485 2.11776 2.07931 2.08611 1.97897 1.90539 1.94181 1.86369 1.89008 1.87985 2.11537 2.07963 2.08818 1.96709 1.92314 1.81435 1.92156 1.93891 1.89526 2.11736 2.07785 2.08797 2.08869 2.09451 2.09998 2.08487 2.09754 2.10078 2.12316 1.93513 2.22458 1.01890 -1.13511 3.12016 -0.02326 3.09325 0.00298 -3.14057 -3.13593 0.00370 1.44937 -0.62594 -2.69828 -1.69490 2.51297 0.44063 -0.00671 3.13805 3.13751 -0.00091 1.07185 -3.05644 -0.95629 -2.06777 0.08712 2.18727 0.00173 3.14043 3.14140 -0.00309 2.46106 -0.70744 -1.72298 1.39170 0.29707 -2.87143 0.00421 -3.13940 -3.14057 -0.00099 -0.00426 3.13870 3.14025 0.00002 0.00130 3.14152 -3.13828 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.018432 0.003236 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.986448e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 8 21 12 22 12 5 6 7 8 9 12 13 14 10 15 16 17 11 18 11 19 20 1.4863 0.9911 1.404 0.9963 1.2506 1.4266 1.5251 1.4147 1.5206 1.4165 1.5213 1.1092 1.1016 1.414 1.0968 1.1083 1.1013 1.4133 1.0974 1.4119 1.0956 1.0955 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 12 5 5 6 4 4 8 4 4 4 12 12 13 4 4 10 1 1 1 5 5 16 5 5 11 7 7 11 9 9 10 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 22 6 7 7 8 9 9 12 13 14 13 14 14 10 15 15 5 16 17 16 17 17 11 18 18 11 19 19 10 20 20 3 6 6 108.4094 109.0307 121.3263 119.2206 119.4529 121.337 119.1341 119.5288 113.3581 109.1688 111.2476 106.7977 108.2989 107.7303 121.1998 119.1535 119.6464 112.6994 110.1873 103.9559 110.0957 111.0947 108.5953 121.3158 119.0506 119.6333 119.6738 120.0065 120.3195 119.4546 120.1796 120.3658 121.6487 110.8839 127.45 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 21 21 21 22 22 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 9 9 9 4 4 8 8 4 4 13 13 14 14 4 4 15 15 5 5 18 18 7 7 19 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 8 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 5 16 17 3 6 8 9 8 9 12 13 14 12 13 14 10 15 10 15 1 16 17 1 16 17 11 18 11 18 2 3 2 3 2 3 11 19 11 19 10 20 10 20 9 20 9 58.3486 -65.0604 178.7427 -1.3055 177.2851 0.1825 -179.9404 -179.6696 0.2075 83.1115 -35.7962 -154.5533 -97.0367 144.0556 25.2985 -0.3795 179.8007 179.7656 -0.0543 61.4462 -175.0939 -54.7574 -118.4304 5.0294 125.3659 0.1046 179.9371 179.984 -0.1835 140.536 -40.9754 -99.2005 79.2881 16.5773 -164.934 0.2354 -179.8776 -179.9456 -0.0586 -0.2503 179.8326 179.9182 0.0011 0.0804 179.9974 -179.8062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.950047 0.000000 3.794469 2.236934 0.000000 3.030697 3.460586 3.070797 0.000000 2.429645 4.490519 3.386168 1.409090 0.000000 2.979361 2.352205 2.464447 1.504282 2.533825 0.000000 4.344230 3.987390 4.082796 1.401958 2.432444 2.509042 0.000000 1.439107 4.755580 3.198046 2.538066 1.507597 2.954651 3.820871 0.000000 3.514968 5.670739 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0.01176 -0.00427 0.00103 -0.00866 -0.01912 0.00515 -0.03161 -0.01560 0.07774 0.03079 0.05283 -0.02362 -0.00980 -0.04128 -0.00055 0.02487 0.02134 0.01311 -0.00730 -0.00350 -0.03127 0.00732 -0.09072 -0.06970 0.01767 0.04131 -0.00057 0.01697 -0.00900 0.00827 0.04229 -0.01971 -0.04073 -0.04723 0.05513 1.32879 -0.23711 0.00226 -0.30293 -0.27707 0.02973 0.31279 -0.07239 0.41317 0.00602 0.05235 0.25854 0.38879 -0.37723 0.04465 -0.59502 0.19382 0.16684 -0.14836 0.16630 0.16182 -0.05008 0.05923 -0.02657 -0.16767 -0.33371 -0.25251 0.16511 0.06516 0.23164 0.00527 0.12606 0.25244 0.06620 0.09548 -0.11910 -0.26931 0.41696 -0.08409 -0.17193 0.21094 -0.18916 -0.07865 -0.07037 0.03600 -0.12028 -0.03555 0.09964 0.02124 0.04362 -0.01591 -0.10742 -0.00581 0.22871 -0.14033 -1.43926 0.07406 0.69001 -0.47276 1.06889 -0.84700 0.31547 0.07377 -0.07306 -0.27411 -0.09541 0.04161 -0.40787 -0.25821 -0.05196 0.04956 -0.07888 0.14816 -0.01635 0.28530 0.18295 -0.35087 0.09801 0.30271 0.04910 0.31693 -0.01416 0.01753 0.01907 0.00108 0.00357 -0.05873 -0.01121 -0.00464 -0.00277 -0.00594 0.00820 0.00556 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13230 0.85954 0.94348 0.89438 1.13891 1.26593 1.05422 0.36555 0.49530 0.28671 1.13233 0.85941 0.95283 0.87282 1.05848 1.19703 1.20676 0.27923 0.43719 0.42438 1.13244 0.85924 0.97360 0.82410 1.23270 1.10528 1.07844 0.42679 0.36329 0.21610 1.17436 0.81389 0.75509 0.38937 0.87385 0.90740 0.81878 -0.08942 -0.07551 0.07489 1.17435 0.81385 0.75621 0.39332 0.90088 0.89119 0.81578 -0.08977 -0.06349 0.10200 1.17413 0.81414 0.71720 0.75432 0.86885 0.97267 0.88757 0.08741 0.24039 0.15309 1.17437 0.81401 0.75483 0.52801 0.90815 0.90862 0.81272 0.12539 0.13053 0.24502 1.17433 0.81410 0.73715 0.71141 0.98484 0.85295 0.78209 0.27397 0.11708 0.08270 1.17437 0.81401 0.75411 0.53333 0.90555 0.91398 0.80755 0.13150 0.15690 0.23744 1.17439 0.81413 0.75627 0.51383 0.90010 0.92040 0.80114 0.03366 0.15226 0.16983 1.17438 0.81413 0.75570 0.51708 0.91772 0.90129 0.80376 0.15728 0.01197 0.18005 1.17463 0.81391 0.81461 0.19929 0.82315 0.74853 0.88440 0.09920 0.12648 0.10426 0.48725 0.21736 0.50443 0.24272 0.51886 0.23210 0.51879 0.27389 0.50402 0.22478 0.51931 0.23943 0.51890 0.24788 0.51914 0.24771 0.49377 0.16579 0.47310 0.15633 -1.6162 1.1367 0.9380 2.1872 -60.3355 -68.9174 -71.8464 6.1300 1.1839 -0.4470 6.6976 -1.8843 -4.8133 6.1300 1.1839 -0.4470 21.8283 32.3507 7.7816 -20.5414 17.7905 -16.8787 -6.4065 -0.9409 2.9264 -6.6497 -1258.9687 -881.1712 -284.6908 93.2896 -47.5251 79.8108 -36.9286 -12.0981 -53.2685 -354.4353 -320.3105 -171.2293 -47.6550 -29.3265 34.1355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038928 0.000000 4.073016 2.319017 0.000000 3.132314 3.662689 3.029659 0.000000 2.503168 4.676901 3.394571 1.426621 0.000000 3.114567 2.410061 2.488452 1.525124 2.573650 0.000000 4.444791 4.283429 3.989662 1.414744 2.450983 2.539564 0.000000 1.486332 4.865373 3.340246 2.569822 1.520625 3.010389 3.856898 0.000000 3.578493 5.915361 4.530226 2.451410 1.416501 3.862040 2.806899 2.538107 0.000000 5.132018 5.617246 4.997079 2.464453 2.843913 3.851296 1.414016 4.364240 2.439964 0.000000 4.780970 6.319606 5.224674 2.845913 2.466797 4.370734 2.443273 3.849262 1.413337 1.411887 0.000000 3.914060 1.403972 1.250631 2.545642 3.356256 1.521334 3.444475 3.524168 4.612836 4.685459 5.167203 0.000000 2.292919 2.963133 2.914365 2.160349 2.726522 1.109154 3.374449 2.657683 4.104908 4.569320 4.862286 2.126023 0.000000 3.946213 2.406383 3.315095 2.181118 3.450627 1.101609 2.673770 4.035976 4.607531 4.072460 4.866238 2.140184 1.785487 0.000000 5.171877 4.016037 4.290102 2.171743 3.442651 2.724252 1.096849 4.738317 3.903747 2.176436 3.435734 3.531319 3.678319 2.434337 0.000000 2.138775 5.898880 4.159583 3.475996 2.167637 4.100818 4.617776 1.108273 2.608508 4.843063 4.020406 4.533475 3.753191 5.121396 5.592710 0.000000 2.052190 4.257219 2.499132 2.857524 2.174969 2.907794 4.199013 1.101261 3.298413 4.879676 4.519642 2.933660 2.612683 4.000426 4.955088 1.794278 0.000000 3.788616 6.765097 5.157017 3.443067 2.172678 4.743085 3.904331 2.723257 1.097435 3.433729 2.176167 5.406399 4.822140 5.568307 5.001179 2.323844 3.536788 0.000000 6.194488 6.286627 5.867737 3.452899 3.939458 4.718438 2.179263 5.459812 3.436846 1.095574 2.180699 5.507750 5.506998 4.758198 2.504467 5.917477 5.955624 4.343888 0.000000 5.671354 7.380284 6.210357 3.941400 3.456135 5.466232 3.439680 4.718142 2.180450 2.181135 1.095504 6.228496 5.937582 5.941132 4.345107 4.691009 5.424549 2.506692 2.518755 0.000000 0.991073 5.750944 4.897665 3.371343 2.676067 3.607604 4.506006 2.030224 3.472926 5.025492 4.596290 4.645498 2.854209 4.300048 5.272476 2.429299 2.880955 3.620169 6.044374 5.401051 0.000000 5.671767 0.996339 2.388338 4.422763 5.311340 3.277235 5.045374 5.386876 6.516920 6.308060 6.954235 1.968775 3.774316 3.391342 4.805656 6.348955 4.623162 7.306796 6.963439 7.985244 6.463599 0.000000 1.2673825 0.7095186 0.5341127 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= 138 138 138 138 138 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 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= 4278 NPrTT= 22018 LenC2= 4062 LenP2D= 14342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.40D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.652715154930 -573.656010582419 -0.003295427490 -573.825882745422 -0.169872163002 -573.825435649201 0.000447096220 -573.894869188282 -0.069433539081 -573.902896117489 -0.008026929207 -573.903084090407 -0.000187972918 -573.903157642808 -0.000073552402 -573.903159432487 -0.000001789679 -573.903181568778 -0.000022136290 -573.903181751540 -0.000000182762 -573.903181754452 -0.000000002912 -573.903181809314 -0.000000054862 -573.903181816324 -0.000000007010 -573.903181816860 -0.000000000537 -573.903181816909 -0.000000000049 -573.903181816901 0.000000000008 -573.903181817 17 5.718044646929e+02 -2.716696732476e+03 8.837183708046e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35857049e-01 4.47214348e-01 3.69037998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013536258 -0.017676508 0.019783565 0.017034722 0.019752560 0.017205999 -0.007407684 -0.032494017 -0.062059119 0.001508154 0.000268556 0.005538129 -0.001187365 -0.006042162 -0.009560596 0.002268757 -0.013453571 0.021405204 0.003282015 0.002262254 0.002768426 0.009997320 0.000540409 -0.015197271 -0.003904453 -0.003014117 -0.003494317 -0.005133694 0.010723271 0.001417740 -0.010808649 0.003447989 -0.003053744 0.010338532 0.021900660 0.045300315 -0.000714760 0.008850995 -0.007612026 -0.000230239 -0.000109986 -0.009813809 0.003120233 0.001915718 0.002597552 -0.003654878 0.004288022 -0.005300090 -0.009805400 0.001502786 0.000331221 -0.001879779 -0.003778336 -0.002462895 -0.001861422 0.003974363 0.000870228 -0.004390802 0.001422346 -0.001261814 -0.007638505 -0.001350171 0.005358648 -0.002468360 -0.002931062 -0.002761345 0.062059119 0.013219126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.913113489887 -573.913433531437 -0.000320041550 -573.913431597418 0.000001934019 -573.913435435947 -0.000003838529 -573.913474408796 -0.000038972848 -573.913472676173 0.000001732623 -573.913474770485 -0.000002094312 -573.913474776384 -0.000000005900 -573.913474802473 -0.000000026089 -573.913474803065 -0.000000000592 -573.913474803119 -0.000000000054 -573.913474803122 -0.000000000004 -573.913474803 12 5.711756541200e+02 -2.691726175324e+03 8.715953604623e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813199 -18.768673 -18.764743 -10.041487 -9.945022 -9.926140 -9.918814 -9.917636 -9.913132 -9.912772 -9.912379 -9.911689 -1.018500 -0.938142 -0.926884 -0.788727 -0.722544 -0.697983 -0.659578 -0.615289 -0.570395 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22.417412 22.530326 22.572505 22.609717 22.643646 22.672005 22.685015 22.783742 41.445822 41.476767 41.532733 29.116213 29.117032 29.119184 15.958134 15.958197 15.955431 15.954398 15.954311 15.955905 15.954781 15.956023 15.954795 2.511649 2.855954 2.542343 1.506645 1.527483 1.617397 1.660961 1.639420 1.721786 1.468240 1.612944 1.293121 1.223676 1.622949 1.476912 2.019460 1.449679 1.510870 1.342614 1.334059 1.432887 1.454298 2.124055 1.324317 1.440582 1.436600 2.069180 2.298582 2.091551 1.518747 1.710563 1.793901 1.880907 1.640521 1.706648 1.559989 1.509686 1.635033 1.301170 1.555160 1.559147 1.286127 1.328625 1.569912 1.573553 1.221568 1.413881 1.148940 1.507876 1.503552 1.639776 1.351851 1.175552 1.312980 1.245614 1.344955 1.323315 1.695159 1.669261 2.061500 1.628284 2.101722 1.722809 1.873462 1.881871 1.921467 1.783911 1.625843 1.683086 1.691705 1.710974 1.927922 2.075981 2.020737 2.920317 2.011504 2.404428 1.989078 1.981577 2.296021 2.289721 2.509778 2.585054 2.668049 2.529607 2.386971 2.249415 2.694685 2.467502 2.692690 2.807797 2.662075 2.715767 3.176809 2.997148 2.850322 2.974381 2.759262 2.717314 2.747560 2.960547 2.895134 3.028682 2.786014 2.714200 2.874730 2.665881 2.575179 2.943695 2.689642 2.719849 2.833362 2.931335 4.820718 4.753027 5.213337 57.412047 57.399411 57.409394 57.405513 57.395361 57.398472 57.393605 57.393194 57.384746 105.854590 105.851650 105.842238 5.711756541200D+02 PT1406.900S 2017-10-12T13:35:51.000+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 O O C C C C C C C C C H H H H H H H H H H -0.436350 -0.420452 -0.211991 0.357316 0.305671 -0.669772 -0.401651 -0.530623 -0.428743 -0.236004 -0.233371 0.211539 0.295386 0.252845 0.249039 0.207316 0.271199 0.241264 0.233221 0.233150 0.340439 0.370572 0.00000 -9.92614 -9.91881 -9.91764 -9.91313 -9.91277 -9.91238 -9.91169 -1.01850 -0.93814 -0.92688 -0.78873 -0.72254 -0.69798 -0.65958 -0.61529 -0.57039 -0.54382 -0.52371 -0.46914 -0.44682 -0.44486 -0.42624 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81320 -18.76867 -18.76474 -10.04149 -9.94502 -9.92614 -9.91881 -9.91764 -9.91313 -9.91277 -9.91238 -9.91169 -1.01850 -0.93814 -0.92688 -0.78873 -0.72254 -0.69798 -0.65958 -0.61529 -0.57039 -0.54382 -0.52371 -0.46914 -0.44682 -0.44486 -0.42624 -0.41521 -0.40534 -0.39888 -0.38229 -0.37193 -0.36552 -0.34611 -0.34236 -0.32397 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5441 1.0068 0.9989 2.0966 -58.9974 -69.1448 -73.2977 5.0431 0.9119 1.2091 8.1492 -1.9982 -6.1511 5.0431 0.9119 1.2091 25.2942 33.4688 8.6684 -21.1641 13.3290 -20.1684 -9.2282 -3.1917 2.6951 -3.4025 -1305.5646 -901.2892 -298.6996 71.5468 -67.5549 72.6152 -27.1200 -15.0320 -44.5347 -370.6648 -346.0876 -173.6244 -36.9941 -31.0957 29.6301 0 -573.9134748 4.793E-9 8.805E-6 6.058762,-1.4855899,-4.5731721,3.7493957,0.6779792,0.8989723 C01 [X(C9H10O3)] -0.6075009 0.3960975 0.3930037 @ 0.000001286 0.000000594 0.000009440 -0.000002353 -0.000010557 -0.000025959 -0.000003728 -0.000002971 -0.000003648 -0.000024729 0.000003110 -0.000005356 0.000006049 -0.000008157 0.000003180 0.000026562 0.000003456 -0.000008859 0.000017278 -0.000011079 0.000004454 -0.000011771 0.000000100 0.000001668 0.000002926 -0.000000764 -0.000003726 -0.000002500 0.000003935 -0.000005022 -0.000003322 0.000004659 0.000011533 0.000012445 0.000026870 0.000013410 -0.000010033 -0.000004157 0.000004957 -0.000000593 -0.000007127 -0.000005109 0.000002942 0.000001623 0.000002143 -0.000005566 0.000000025 0.000000527 -0.000011766 0.000002485 0.000001993 -0.000004680 0.000003115 0.000004784 0.000003385 0.000002887 0.000002170 -0.000001285 0.000003712 0.000007414 0.000004332 -0.000001908 -0.000003564 0.000005121 -0.000009851 -0.000006432 156.09449999999998 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000187283 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15366.inp" -scrdir="/scratch/" chk=000187283-Freq.chk nprocshared=4 mem=3GB #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 000187283 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 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 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 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 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| 0.000164 0.000053 0.053620 0.011848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.219302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.0416988804 140 328 140 44 44 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 0 156.09449999999998 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.038927 0.000000 4.073016 2.319017 0.000000 3.132314 3.662690 3.029659 0.000000 2.503168 4.676901 3.394570 1.426622 0.000000 3.114566 2.410061 2.488452 1.525124 2.573649 0.000000 4.444791 4.283429 3.989662 1.414744 2.450984 2.539563 0.000000 1.486332 4.865374 3.340247 2.569823 1.520625 3.010389 3.856898 0.000000 3.578492 5.915361 4.530226 2.451409 1.416501 3.862039 2.806899 2.538107 0.000000 5.132017 5.617246 4.997079 2.464453 2.843913 3.851296 1.414016 4.364240 2.439963 0.000000 4.780970 6.319606 5.224674 2.845913 2.466797 4.370733 2.443273 3.849262 1.413336 1.411887 0.000000 3.914059 1.403972 1.250631 2.545642 3.356256 1.521334 3.444474 3.524168 4.612835 4.685459 5.167203 0.000000 2.292919 2.963133 2.914365 2.160349 2.726522 1.109154 3.374449 2.657684 4.104908 4.569320 4.862287 2.126022 0.000000 3.946213 2.406384 3.315095 2.181118 3.450627 1.101609 2.673769 4.035976 4.607530 4.072460 4.866238 2.140184 1.785488 0.000000 5.171877 4.016038 4.290102 2.171743 3.442651 2.724252 1.096849 4.738317 3.903747 2.176436 3.435734 3.531319 3.678319 2.434336 0.000000 2.138775 5.898879 4.159583 3.475996 2.167637 4.100817 4.617776 1.108272 2.608508 4.843063 4.020406 4.533475 3.753191 5.121395 5.592710 0.000000 2.052190 4.257219 2.499132 2.857524 2.174969 2.907794 4.199013 1.101261 3.298412 4.879676 4.519642 2.933660 2.612683 4.000426 4.955088 1.794278 0.000000 3.788617 6.765097 5.157018 3.443067 2.172678 4.743085 3.904331 2.723257 1.097435 3.433729 2.176166 5.406399 4.822141 5.568307 5.001179 2.323845 3.536788 0.000000 6.194487 6.286627 5.867737 3.452898 3.939459 4.718438 2.179263 5.459812 3.436846 1.095574 2.180700 5.507750 5.506998 4.758197 2.504467 5.917477 5.955624 4.343888 0.000000 5.671353 7.380284 6.210357 3.941399 3.456136 5.466232 3.439681 4.718142 2.180450 2.181135 1.095503 6.228496 5.937582 5.941132 4.345108 4.691009 5.424549 2.506692 2.518755 0.000000 0.991073 5.750944 4.897666 3.371343 2.676067 3.607604 4.506007 2.030225 3.472927 5.025492 4.596290 4.645498 2.854209 4.300047 5.272476 2.429299 2.880955 3.620169 6.044374 5.401052 0.000000 5.671767 0.996339 2.388337 4.422764 5.311340 3.277236 5.045374 5.386876 6.516919 6.308060 6.954235 1.968776 3.774316 3.391342 4.805657 6.348955 4.623162 7.306796 6.963439 7.985244 6.463599 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:10,11,7,9,6,8,4,5,12,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.1/rA:22OOO1C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s5;s7;s9s10;s2s3s6;s6;s6;s7;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2673827 0.7095186 0.5341127 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= 4278 NPrTT= 22018 LenC2= 4062 LenP2D= 14342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.40D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.666407090051 -573.626972187791 0.039434902259 -573.813406316015 -0.186434128223 -573.778522924049 0.034883391966 -573.892417710863 -0.113894786814 -573.912957582853 -0.020539871991 -573.913300918941 -0.000343336088 -573.913426243177 -0.000125324236 -573.913431138550 -0.000004895373 -573.913432216540 -0.000001077990 -573.913492496938 -0.000060280398 -573.913492620570 -0.000000123633 -573.913492605680 0.000000014891 -573.913492633133 -0.000000027454 -573.913492636511 -0.000000003377 -573.913492636720 -0.000000000209 -573.913492636730 -0.000000000010 -573.913492636742 -0.000000000012 -573.913492637 18 5.711756056312e+02 -2.691726335875e+03 8.715955387271e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 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= 6.12D-15 1.45D-09 XBig12= 2.01D+02 5.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 4.39D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 1.95D-01 4.78D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 8.37D-05 8.26D-04. 44 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.55D-08 1.38D-05. 4 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.41D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 4.93D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.801 2.896 108.096 -10.769 10.063 73.543 217.937 5.341 206.391 -36.441 33.569 140.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.600S 2017-10-12T13:38:58.000+02:00 -18.81320 -18.76868 -18.76475 -10.04149 -9.94502 -9.92613 -9.91881 -9.91764 -9.91313 -9.91276 -9.91237 -9.91168 -1.01850 -0.93814 -0.92689 -0.78873 -0.72254 -0.69798 -0.65957 -0.61529 -0.57039 -0.54382 -0.52371 -0.46915 -0.44683 -0.44486 -0.42624 -0.41521 -0.40534 -0.39887 -0.38229 -0.37193 -0.36551 -0.34611 -0.34236 -0.32396 -0.31431 -0.30683 -0.28109 -0.27673 -0.23980 -0.23442 -0.22663 -0.21915 -0.05851 -0.04576 -0.04342 0.03739 0.04485 0.08234 0.09659 0.11177 0.11460 0.12547 0.13325 0.13442 0.14571 0.15565 0.16053 0.16979 0.18097 0.18978 0.20212 0.22200 0.23553 0.24917 0.26262 0.27139 0.27726 0.30346 0.31242 0.32423 0.34403 0.34674 0.35168 0.36391 0.36690 0.37276 0.37741 0.38964 0.39864 0.40540 0.42112 0.42858 0.44424 0.45982 0.47090 0.49326 0.50421 0.53079 0.53404 0.55077 0.60572 0.61126 0.61884 0.62809 0.64994 0.65801 0.71031 0.71904 0.73160 0.75514 0.77446 0.80182 0.82703 0.84634 0.87033 0.89258 0.91885 0.92466 0.95186 0.97706 1.01885 1.02398 1.02602 1.06425 1.10870 1.13963 1.17470 1.18870 1.22513 1.23760 1.29931 1.38470 1.46474 1.57666 1.63924 1.69406 22.27562 22.41741 22.53033 22.57251 22.60972 22.64365 22.67201 22.68502 22.78375 41.44582 41.47677 41.53273 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 O O C C C C C C C C C H H H H H H H H H H -0.446852 -0.416442 -0.235778 0.366300 0.287019 -0.662025 -0.392506 -0.510581 -0.404509 -0.232996 -0.232776 0.208895 0.301403 0.254337 0.238622 0.204196 0.265276 0.233002 0.230160 0.230488 0.339826 0.374941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.107026 -0.041501 -0.235778 0.366300 0.287019 -0.106285 -0.153884 -0.041109 -0.171507 -0.002836 -0.002288 0.208895 0.00000 -6.21565540e-01 -3.98003326e-01 -3.68276261e-01 1.25800918e+02 2.89633908e+00 1.08095945e+02 -1.07685972e+01 1.00625455e+01 7.35425968e+01 -8.3415 -3.6336 -0.0011 -0.0009 -0.0008 4.4872 25.8246 68.1050 91.3904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7629 68.0890 91.3901 97.6010 149.5312 229.3236 263.8587 325.2474 360.1238 368.3846 421.8205 450.5618 504.8872 513.8092 561.2599 600.9143 634.4528 673.2696 720.3313 758.6924 786.8891 844.7169 861.7261 889.0722 923.9080 939.5333 953.5212 968.8319 990.9274 1044.7136 1049.2997 1105.8290 1152.4434 1175.1150 1186.1098 1189.9737 1235.5521 1264.9328 1283.9929 1315.2289 1341.5253 1366.1138 1386.3052 1440.0924 1460.4406 1479.1374 1490.3731 1591.3400 1612.9921 1660.5769 2978.0220 2984.8989 3084.5472 3091.7670 3115.2475 3121.9345 3140.3845 3162.3320 3506.7302 3556.2552 7.6124 6.8625 5.4857 3.9030 3.8561 4.3552 3.3132 4.1368 1.7366 2.6159 1.8845 3.0929 3.2066 2.6766 4.3364 4.4922 2.1587 2.1491 4.3171 1.3181 3.9267 3.7767 2.3160 2.0244 4.6432 1.9774 1.5255 1.6965 1.3331 2.2286 2.3343 1.8653 1.1490 1.0699 1.1945 2.4547 2.2252 1.6288 1.3744 1.2439 1.8692 1.2696 5.2058 2.3340 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