Gaussian 09 GINC-KIMIK2068 CBGUSER 000235130 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.06449999999995 0 1 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14862.inp" -scrdir="/scratch/" chk=000235130.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 000235130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 5 5 5 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 6 6 6 7 9 8 12 13 14 15 16 11 17 18 19 20 21 1.3748 1.4816 1.2035 1.205 1.215 1.4184 1.5079 1.4338 1.5208 1.1169 1.1158 1.0988 1.0979 1.0978 1.5108 1.1038 1.1038 1.0981 1.0992 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 3 3 4 5 5 5 8 8 12 7 7 7 14 14 15 1 1 2 1 1 1 11 11 17 10 10 10 19 19 20 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 7 9 9 4 5 5 8 12 13 12 13 13 14 15 16 15 16 16 2 5 5 11 17 18 17 18 18 19 20 21 20 21 21 114.8757 117.8713 121.6844 119.8606 128.5401 117.1412 114.306 111.4013 106.9697 108.3757 111.2542 110.9557 107.7072 111.9384 111.9954 110.7941 107.5946 107.0024 107.2545 124.4015 107.9619 127.6275 103.0113 107.5008 107.5867 113.9296 113.9188 110.2514 111.0398 111.6823 111.635 107.7563 107.766 106.7385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 12 12 12 13 13 13 1 1 1 17 17 17 18 18 18 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 5 11 17 18 3 4 3 4 8 12 13 8 12 13 1 2 1 2 14 15 16 14 15 16 14 15 16 19 20 21 19 20 21 19 20 21 1.5513 -177.4263 179.5562 -59.8221 58.9076 -176.8018 4.388 -5.5787 175.6111 84.7895 -153.4296 -37.5519 -86.5998 35.1812 151.0589 -177.7727 3.2924 -6.7205 174.3446 -62.473 58.468 178.1761 178.2652 -60.7939 58.9143 58.369 179.3099 -60.9819 179.007 -60.6901 58.724 62.8898 -176.8074 -57.3932 -64.7785 55.5244 174.9385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3539 LenP2D= 12382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.88D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00462 0.00523 0.00547 0.00611 0.00810 0.00940 0.02006 0.04417 0.05159 0.05448 0.05525 0.05583 0.05699 0.05813 0.05866 0.06601 0.09049 0.11024 0.11673 0.12802 0.13457 0.15456 0.15850 0.15973 0.16005 0.16012 0.16138 0.18061 0.21783 0.22087 0.23831 0.24482 0.25149 0.25587 0.28052 0.30123 0.31218 0.31761 0.32158 0.32498 0.33259 0.33263 0.33622 0.33764 0.33786 0.33886 0.33918 0.33926 0.34098 0.36578 0.45058 0.49849 0.55587 0.62697 0.92056 1.01519 RFO step: Lambda=-9.88037816D-09. 1 2 0.00017109 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2.64767 2.83503 2.35217 2.40568 2.43509 2.75946 2.81536 2.69220 2.91005 2.07928 2.08167 2.08375 2.08591 2.08773 2.87991 2.08731 2.08703 2.08831 2.08479 2.08497 1.99745 2.02999 2.09109 2.15328 2.20674 2.07350 2.00263 1.97076 1.85119 1.86678 1.93821 1.93069 1.90258 1.93754 1.93594 1.90920 1.90659 1.88808 1.88512 2.17108 1.88043 2.23155 1.85877 1.88769 1.88596 1.96835 1.96863 1.89106 1.90979 1.93941 1.93906 1.88918 1.88940 1.89564 -0.00175 3.12394 -3.12648 -1.00639 1.03723 2.96582 -0.15035 -0.31338 2.85364 1.54511 -2.61153 -0.58269 -1.45348 0.67307 2.70191 3.07096 -0.08726 -0.21841 2.90656 -1.08785 1.03537 3.11304 3.11858 -1.04139 1.03628 1.00357 3.12679 -1.07873 3.14002 -1.05796 1.05475 1.07214 -3.12584 -1.01313 -1.07724 1.00797 3.12068 0.00006 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 -0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00008 0.00007 0.00009 -0.00027 -0.00026 -0.00025 -0.00023 0.00017 0.00016 0.00017 0.00014 0.00013 0.00014 0.00004 0.00007 0.00007 0.00010 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 0.00004 0.00005 0.00003 0.00009 -0.00003 0.00001 -0.00002 -0.00001 0.00010 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00002 0.00006 0.00006 0.00008 -0.00004 -0.00005 -0.00026 -0.00027 -0.00036 -0.00029 -0.00028 -0.00012 -0.00005 -0.00005 0.00009 0.00005 -0.00015 -0.00018 0.00009 0.00009 0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00015 -0.00006 0.00002 -0.00006 -0.00001 0.00006 0.00002 -0.00007 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00005 -0.00005 0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00004 0.00003 -0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00004 0.00014 0.00013 0.00017 -0.00031 -0.00030 -0.00050 -0.00049 -0.00018 -0.00013 -0.00011 0.00002 0.00007 0.00010 0.00013 0.00012 -0.00007 -0.00008 0.00011 0.00011 0.00010 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00004 0.00005 0.00001 0.00000 0.00002 -0.00002 0.00005 0.00006 0.00002 2.64782 2.83498 2.35218 2.40562 2.43508 2.75952 2.81538 2.69214 2.91006 2.07928 2.08167 2.08375 2.08591 2.08773 2.87994 2.08731 2.08703 2.08830 2.08480 2.08498 1.99741 2.03000 2.09105 2.15329 2.20679 2.07347 2.00261 1.97076 1.85125 1.86673 1.93823 1.93065 1.90260 1.93752 1.93592 1.90919 1.90661 1.88810 1.88513 2.17105 1.88042 2.23159 1.85877 1.88773 1.88599 1.96832 1.96859 1.89107 1.90982 1.93940 1.93905 1.88918 1.88941 1.89561 -0.00169 3.12398 -3.12634 -1.00626 1.03740 2.96550 -0.15066 -0.31388 2.85314 1.54492 -2.61166 -0.58280 -1.45346 0.67314 2.70200 3.07109 -0.08713 -0.21848 2.90648 -1.08774 1.03548 3.11314 3.11861 -1.04136 1.03629 1.00359 3.12681 -1.07872 3.14006 -1.05790 1.05476 1.07214 -3.12582 -1.01315 -1.07719 1.00804 3.12070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.001182 0.000171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124797e-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 1 1 2 3 4 5 5 5 7 7 7 8 8 8 10 10 10 11 11 11 9 10 9 6 6 6 7 9 8 12 13 14 15 16 11 17 18 19 20 21 1.4011 1.5002 1.2447 1.273 1.2886 1.4602 1.4898 1.4247 1.5399 1.1003 1.1016 1.1027 1.1038 1.1048 1.524 1.1046 1.1044 1.1051 1.1032 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 6 6 7 3 3 4 5 5 5 8 8 12 7 7 7 14 14 15 1 1 2 1 1 1 11 11 17 10 10 10 19 19 20 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 7 9 9 4 5 5 8 12 13 12 13 13 14 15 16 15 16 16 2 5 5 11 17 18 17 18 18 19 20 21 20 21 21 114.4453 116.31 119.8105 123.3736 126.4367 118.8029 114.742 112.9161 106.0657 106.9584 111.0515 110.6204 109.0096 111.013 110.9213 109.389 109.2394 108.1787 108.0096 124.3937 107.7406 127.8585 106.4995 108.1565 108.0575 112.7779 112.7941 108.35 109.4229 111.1198 111.0997 108.2423 108.2549 108.6121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 12 12 12 13 13 13 1 1 1 17 17 17 18 18 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 5 11 17 18 3 4 3 4 8 12 13 8 12 13 1 2 1 2 14 15 16 14 15 16 14 15 16 19 20 21 19 20 21 19 20 -0.1 178.9885 -179.1342 -57.6621 59.4286 169.9287 -8.6145 -17.9555 163.5013 88.5281 -149.6297 -33.3859 -83.2782 38.564 154.8078 175.9531 -4.9994 -12.5139 166.5335 -62.329 59.3225 178.3639 178.6813 -59.6672 59.3742 57.5004 179.1519 -61.8066 179.9098 -60.6164 60.4328 61.4289 -179.0972 -58.048 -61.7213 57.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282155 0.000000 4.062546 2.629331 0.000000 4.477280 4.119371 2.180071 0.000000 2.271921 2.368802 2.241255 2.215148 0.000000 3.618867 2.925250 1.204984 1.215026 1.418401 0.000000 2.613016 3.690775 3.595244 2.634757 1.507873 2.507037 0.000000 3.262521 4.383762 4.300724 3.241985 2.501999 3.268796 1.520786 0.000000 1.374813 1.203515 2.727462 3.542087 1.433788 2.490774 2.546032 3.324462 0.000000 1.481590 2.701119 5.078783 5.855064 3.644773 4.883177 4.087940 4.601705 2.408086 0.000000 2.342084 4.156833 6.353924 6.772797 4.593409 5.960088 4.567746 4.931805 3.626882 1.510751 0.000000 2.189975 3.840411 4.335707 3.642368 2.122296 3.368076 1.116871 2.188981 2.647042 3.547791 3.767603 0.000000 3.608258 4.469047 3.813280 2.317020 2.139970 2.636716 1.115797 2.184391 3.405110 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13235 0.85932 0.94797 0.89003 0.97577 1.19166 1.27209 0.16181 0.38756 0.47347 1.13247 0.85918 0.97775 0.82917 1.30332 1.06492 1.04073 0.40960 0.20880 0.35427 1.13261 0.85885 0.98932 0.88828 1.36895 0.92016 1.06362 0.38785 0.16777 0.33900 1.13259 0.85892 0.98303 0.89461 1.10348 1.16383 1.09199 0.27438 0.30334 0.36593 1.15931 0.83088 0.83171 0.73149 0.87042 0.97387 1.18963 0.06070 0.11103 0.41646 1.15952 0.83070 0.91610 0.43514 0.96923 0.98963 1.02286 0.19838 0.08607 0.26575 1.17435 0.81425 0.73697 0.63883 0.98964 0.71069 0.92059 0.16146 0.04334 0.12848 1.17420 0.81439 0.72788 0.66625 0.94019 0.91051 0.87902 0.23124 0.18511 0.13823 1.17440 0.81438 0.80047 0.09177 0.83997 0.86669 0.80765 0.04807 0.06668 0.14386 1.17445 0.81420 0.75484 0.59762 0.69337 0.90747 0.97800 0.01700 0.09089 0.19688 1.17419 0.81434 0.72696 0.67728 0.90625 0.89229 0.93598 0.17348 0.15973 0.21912 0.50214 0.25219 0.50343 0.24869 0.51017 0.24770 0.51147 0.25610 0.51078 0.26111 0.51289 0.25097 0.51290 0.25090 0.50949 0.27029 0.51022 0.25751 0.50993 0.25761 4.5943 3.7136 -0.5248 5.9308 -65.0272 -69.5923 -62.3930 -3.6636 -0.1543 1.7887 0.6436 -3.9214 3.2779 -3.6636 -0.1543 1.7887 48.9758 8.8552 -1.4152 -3.0190 -7.2268 2.3537 -7.9813 -5.6614 -6.0486 -0.9994 -1726.6324 -694.5531 -136.7682 -21.7615 -8.6397 -19.9174 3.6783 -0.2301 -6.2409 -413.7899 -302.6443 -133.9729 2.9052 0.4187 -2.4933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341494 0.000000 4.158193 2.699000 0.000000 4.589117 4.168256 2.286850 0.000000 2.282347 2.399067 2.354610 2.316864 0.000000 3.660983 2.929933 1.273031 1.288592 1.460244 0.000000 2.687364 3.733692 3.665506 2.671627 1.489825 2.506069 0.000000 3.370458 4.407084 4.508897 3.232568 2.525396 3.334550 1.539930 0.000000 1.401087 1.244714 2.808458 3.606106 1.424651 2.496067 2.565998 3.359643 0.000000 1.500236 2.745993 5.165564 5.963701 3.666649 4.924245 4.178560 4.690421 2.439967 0.000000 2.423202 4.236236 6.499589 6.982887 4.693864 6.083696 4.776502 5.155500 3.715331 1.523985 0.000000 2.274820 3.927676 4.359791 3.681982 2.082678 3.343757 1.100306 2.190738 2.685588 3.685945 4.022434 0.000000 3.661137 4.481712 3.766927 2.314803 2.095331 2.562002 1.101572 2.186245 3.395215 5.159338 5.740610 1.792691 0.000000 4.142930 4.663373 4.299606 2.768557 2.821012 3.147424 2.192039 1.102673 3.797349 5.449156 6.084349 3.107890 2.525806 0.000000 2.971785 4.106823 4.810244 3.975955 2.797066 3.797258 2.191744 1.103817 3.156045 4.061940 4.487600 2.544382 3.105419 1.799011 0.000000 4.086909 5.426490 5.497430 3.989976 3.465864 4.273534 2.172904 1.104781 4.312550 5.363304 5.555533 2.519737 2.529652 1.787890 1.786903 0.000000 2.122145 2.669098 5.259463 6.146103 3.972673 5.101009 4.604707 4.845378 2.678282 1.104555 2.201364 4.318901 5.643839 5.466301 4.056549 5.604917 0.000000 2.120751 2.690748 5.105248 6.240016 3.989400 5.090524 4.722394 5.473597 2.689787 1.104406 2.201449 4.235688 5.589070 6.177257 4.968237 6.194437 1.791045 0.000000 3.394799 4.870349 7.316678 7.978764 5.675601 7.017395 5.858399 6.192025 4.569456 2.159588 1.105086 5.124186 6.830545 7.089041 5.450622 6.600016 2.546838 2.548864 0.000000 2.680798 4.671582 6.674194 7.057104 4.806495 6.208462 4.744010 5.342929 4.007553 2.179733 1.103223 3.822830 5.576462 6.341115 4.866634 5.628526 3.116179 2.548937 1.789300 0.000000 2.679000 4.657961 6.790537 6.970471 4.789180 6.213906 4.622318 4.692272 3.997462 2.179555 1.103320 3.910156 5.626854 5.646151 3.926573 4.966985 2.550313 3.116057 1.789521 1.792033 0.000000 1.7956894 0.6878039 0.5263115 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3526 LenP2D= 12260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.75D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -605.618956057968 -605.232085091983 0.386870965985 -605.847757297229 -0.615672205246 -605.959224984289 -0.111467687060 -606.008641017188 -0.049416032899 -606.059964006265 -0.051322989078 -606.083048188927 -0.023084182662 -606.085003093465 -0.001954904538 -606.085348809657 -0.000345716191 -606.085351390492 -0.000002580835 -606.085395912080 -0.000044521588 -606.085395589810 0.000000322269 -606.085396045957 -0.000000456147 -606.085396076925 -0.000000030967 -606.085396117931 -0.000000041006 -606.085396125336 -0.000000007405 -606.085396125612 -0.000000000275 -606.085396125622 -0.000000000011 -606.085396126 18 6.043143457338e+02 -2.763201422321e+03 8.813950732553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80755639e+00 1.46105358e+00 -2.06454426e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002463473 0.012186135 -0.002889623 0.004180804 -0.063066286 0.018311337 -0.013717366 -0.100160511 0.023781192 -0.078389464 0.061831273 -0.014585295 0.039332276 0.027565520 -0.006094678 0.056513996 0.023447426 -0.006587355 -0.001100267 -0.003674962 -0.015732622 -0.001834112 0.004766850 0.008228055 -0.020514104 0.044614867 -0.015826350 -0.001746423 0.002251261 -0.000025077 0.010263302 0.003975635 -0.000761963 -0.009492144 -0.003384326 0.005757090 0.005140120 -0.004713150 0.006024878 -0.003988618 -0.001145618 0.000139831 0.004269819 -0.002046426 0.000844741 0.000721581 0.004302138 -0.002616560 0.003171442 -0.002229407 -0.000788944 0.002907386 -0.001521218 0.001945707 0.004161536 -0.002214033 0.000747321 -0.001025384 -0.001323754 -0.003597898 -0.001317853 0.000538588 0.003726212 0.100160511 0.023606851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.105699614753 -606.105721244154 -0.000021629401 -606.105720764567 0.000000479586 -606.105721309372 -0.000000544805 -606.105721435059 -0.000000125686 -606.105721458303 -0.000000023244 -606.105721458982 -0.000000000679 -606.105721459009 -0.000000000027 -606.105721459018 -0.000000000009 -606.105721459 9 6.035187034015e+02 -2.736214722508e+03 8.685076576782e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826250 -18.814153 -18.812050 -18.777796 -14.247842 -14.104318 -10.077868 -9.974653 -9.960425 -9.910797 -9.904355 -1.140411 -1.036464 -0.979535 -0.954901 -0.901894 -0.727300 -0.718928 -0.665867 -0.608361 -0.578646 -0.523186 -0.504439 -0.496806 -0.483023 -0.453754 -0.445756 -0.429611 -0.409673 -0.404748 -0.381974 -0.375530 -0.366458 -0.352295 -0.337526 -0.333989 -0.323202 -0.287781 -0.278281 -0.274252 -0.264917 -0.256910 -0.237860 -0.126250 -0.035536 -0.012990 0.042170 0.070476 0.073775 0.088799 0.094689 0.108270 0.122715 0.137360 0.140250 0.148138 0.154663 0.162203 0.170001 0.175300 0.180393 0.186064 0.200251 0.224304 0.228634 0.239311 0.250610 0.256617 0.266485 0.280697 0.284592 0.293822 0.324758 0.339565 0.353823 0.359236 0.388656 0.412008 0.447228 0.454065 0.463445 0.470800 0.517936 0.565828 0.573698 0.608159 0.628564 0.654479 0.662034 0.702936 0.732329 0.742335 0.750389 0.788751 0.817754 0.828165 0.846961 0.857170 0.882172 0.927135 0.947400 1.008950 1.025801 1.047650 1.051811 1.057490 1.066337 1.080120 1.082848 1.097646 1.129327 1.217735 1.254299 1.336096 1.455827 1.596957 1.642298 1.704321 1.775337 22.323695 22.469118 22.495225 22.601717 22.613845 31.197290 31.437201 41.444898 41.486979 41.519436 41.558325 29.115968 29.115912 29.116439 29.116796 22.049765 22.045695 15.959167 15.959909 15.958425 15.956496 15.957049 2.475670 2.444471 2.792583 2.810204 2.184860 1.652894 1.584707 1.971927 1.553322 1.688062 2.272853 2.056307 1.630912 1.763566 1.304549 2.410096 1.697373 1.463652 1.648051 1.597162 1.427372 1.227471 1.158996 1.234775 1.301863 1.751681 2.373147 2.401164 2.305984 2.232164 2.332680 2.657211 2.841024 2.537035 3.433074 2.354465 1.782547 1.562349 1.082726 1.289640 1.570169 2.037321 1.548036 2.172843 1.141506 1.237507 1.479783 1.369671 1.195526 1.373659 1.492638 2.597532 1.200011 1.690828 1.694500 1.499009 1.675434 1.559303 1.672439 1.493671 1.753089 2.030589 1.630118 1.812918 2.904144 2.106979 2.546405 2.146104 2.125205 2.630990 2.586703 2.149254 2.609778 2.108079 2.499556 2.364987 2.592595 2.586321 2.373783 2.495611 2.470759 2.311506 2.536273 2.750224 2.770448 2.959121 2.910384 2.896404 2.866768 2.938224 2.964827 2.852998 2.623580 2.707761 2.684038 2.628716 2.604101 2.561424 2.846939 2.770866 3.156606 2.800045 3.735658 3.491843 4.955709 5.089673 5.300145 5.364709 57.395333 57.405297 57.408693 57.382191 57.380813 80.077079 80.069973 105.850487 105.848382 105.842881 105.837548 6.035187034015D+02 PT1465.700S 2017-12-17T21:50:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C H H H H H H H H H H -0.292019 -0.180210 -0.116423 -0.172098 -0.175486 0.126607 -0.318607 -0.667019 0.346055 -0.224700 -0.679616 0.245673 0.247882 0.242133 0.232425 0.228107 0.236139 0.236204 0.220222 0.232275 0.232458 0.00000 -14.10432 -10.07787 -9.97465 -9.96042 -9.91080 -9.90435 -1.14041 -1.03646 -0.97954 -0.95490 -0.90189 -0.72730 -0.71893 -0.66587 -0.60836 -0.57865 -0.52319 -0.50444 -0.49681 -0.48302 -0.45375 -0.44576 -0.42961 -0.40967 -0.40475 -0.38197 -0.37553 -0.36646 -0.35230 -0.33753 -0.33399 -0.32320 -0.28778 -0.27828 -0.27425 -0.26492 -0.25691 -0.23786 -0.12625 -0.03554 -0.01299 0.04217 0.07048 0.07377 0.08880 0.09469 0.10827 0.12272 0.13736 0.14025 0.14814 0.15466 0.16220 0.17000 0.17530 0.18039 0.18606 0.20025 0.22430 0.22863 0.23931 0.25061 0.25662 0.26648 0.28070 0.28459 0.29382 0.32476 0.33956 0.35382 0.35924 0.38866 0.41201 0.44723 0.45406 0.46344 0.47080 0.51794 0.56583 0.57370 0.60816 0.62856 0.65448 0.66203 0.70294 0.73233 0.74234 0.75039 0.78875 0.81775 0.82817 0.84696 0.85717 0.88217 0.92713 0.94740 1.00895 1.02580 1.04765 1.05181 1.05749 1.06634 1.08012 1.08285 1.09765 1.12933 1.21774 1.25430 1.33610 1.45583 1.59696 1.64230 1.70432 1.77534 22.32369 22.46912 22.49523 22.60172 22.61384 31.19729 31.43720 41.44490 41.48698 41.51944 41.55833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82625 -18.81415 -18.81205 -18.77780 -14.24784 -14.10432 -10.07787 -9.97465 -9.96042 -9.91080 -9.90435 -1.14041 -1.03646 -0.97954 -0.95490 -0.90189 -0.72730 -0.71893 -0.66587 -0.60836 -0.57865 -0.52319 -0.50444 -0.49681 -0.48302 -0.45375 -0.44576 -0.42961 -0.40967 -0.40475 -0.38197 -0.37553 -0.36646 -0.35230 -0.33753 -0.33399 -0.32320 -0.28778 -0.27828 -0.27425 -0.26492 -0.25691 -0.23786 -0.12625 -0.03554 -0.01299 0.04217 0.07048 0.07377 0.08880 0.09469 0.10827 0.12272 0.13736 0.14025 0.14814 0.15466 0.16220 0.17000 0.17530 0.18039 0.18606 0.20025 0.22430 0.22863 0.23931 0.25061 0.25662 0.26648 0.28070 0.28459 0.29382 0.32476 0.33956 0.35382 0.35924 0.38866 0.41201 0.44723 0.45406 0.46344 0.47080 0.51794 0.56583 0.57370 0.60816 0.62856 0.65448 0.66203 0.70294 0.73233 0.74234 0.75039 0.78875 0.81775 0.82817 0.84696 0.85717 0.88217 0.92713 0.94740 1.00895 1.02580 1.04765 1.05181 1.05749 1.06634 1.08012 1.08285 1.09765 1.12933 1.21774 1.25430 1.33610 1.45583 1.59696 1.64230 1.70432 1.77534 22.32369 22.46912 22.49523 22.60172 22.61384 31.19729 31.43720 41.44490 41.48698 41.51944 41.55833 0.58055 0.00001 0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00359 -0.08778 0.01442 0.08738 0.02312 0.01031 0.00599 0.02806 0.00204 0.01781 -0.03090 -0.01963 0.00585 0.00375 0.00069 0.00030 -0.01586 0.00884 -0.01714 -0.01359 0.00138 -0.02047 -0.00286 -0.00326 0.01219 -0.02787 0.00921 -0.00040 -0.00101 0.00241 -0.00194 0.00023 -0.00120 0.00278 0.03547 -0.04919 -0.00399 -0.00770 0.00210 -0.01069 -0.00009 0.01033 -0.00378 -0.00838 -0.00054 -0.00323 -0.00091 -0.00923 -0.00001 -0.00430 -0.01384 0.01210 -0.01030 -0.02091 0.01112 -0.00456 -0.00873 -0.00565 0.01518 0.00104 -0.01147 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13240 0.85929 0.95002 0.90211 0.96622 1.18622 1.26213 0.17568 0.39900 0.46973 1.13256 0.85910 0.98151 0.85032 1.29847 1.03799 1.03552 0.42355 0.22919 0.35913 1.13279 0.85873 1.00002 0.91548 1.36009 0.85914 1.06372 0.40828 0.17293 0.36357 1.13277 0.85880 0.99306 0.92279 1.05011 1.15748 1.08241 0.28318 0.32541 0.38781 1.15935 0.83086 0.83418 0.73276 0.86011 0.96907 1.18502 0.06111 0.08515 0.41326 1.15973 0.83062 0.91241 0.53038 0.93424 0.95650 0.99875 0.18034 0.06949 0.29549 1.17433 0.81425 0.73969 0.63447 0.99885 0.71116 0.92335 0.16643 0.03994 0.12983 1.17423 0.81441 0.72731 0.67634 0.93961 0.90326 0.87157 0.22625 0.18018 0.13871 1.17449 0.81440 0.80203 0.11766 0.82412 0.85205 0.79929 0.04800 0.06507 0.14638 1.17446 0.81422 0.75294 0.60171 0.69525 0.90400 0.96935 0.01593 0.10420 0.18684 1.17421 0.81437 0.72611 0.68409 0.89175 0.89741 0.93372 0.16005 0.16770 0.22064 0.50846 0.24021 0.50848 0.24214 0.50772 0.24562 0.50929 0.26420 0.50814 0.26711 0.51246 0.25128 0.51246 0.24981 0.50628 0.27422 0.50850 0.25942 0.50855 0.26150 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C H H H H H H H H H H -0.302802 -0.207351 -0.134729 -0.193824 -0.130874 0.132050 -0.332303 -0.651863 0.356512 -0.218901 -0.670057 0.251326 0.249380 0.246663 0.226512 0.224750 0.236258 0.237729 0.219498 0.232074 0.229953 0.00000 1.85565348e+00 1.53490065e+00 -2.08427112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7166 3.9013 -0.5298 6.1439 -64.6378 -69.4970 -62.9044 -4.3449 0.2986 1.1391 1.0420 -3.8173 2.7753 -4.3449 0.2986 1.1391 56.8985 8.7648 0.1494 -2.8819 -7.1746 2.5055 -7.9834 -5.1091 -4.4520 1.7409 -1796.7315 -709.4310 -140.9093 -25.8523 -3.4984 -19.9439 -8.0278 -1.7143 -15.5124 -430.8676 -315.4443 -139.7742 -5.1792 -2.9606 -0.8737 0 -606.1057215 7.314E-9 1.595E-5 0.774685,-2.8380688,2.0633838,-3.2303132,0.2219666,0.8469241 C01 [X(C5H10N2O4)] 1.8556535 1.5349007 -0.2084271 @ 0.000054979 0.000031934 -0.000009052 0.000005054 -0.000007385 0.000008808 0.000005431 0.000038907 0.000005394 0.000001841 0.000005195 0.000008098 0.000024374 0.000002906 -0.000004826 -0.000033154 -0.000050463 0.000005683 0.000012398 0.000010849 -0.000005105 -0.000000115 0.000003092 0.000000075 -0.000058344 -0.000026381 0.000013185 -0.000028122 -0.000001463 0.000000358 0.000010494 -0.000007782 0.000000674 -0.000001088 0.000000144 -0.000002136 -0.000000629 -0.000004060 0.000002662 -0.000000284 0.000002190 -0.000001065 0.000003224 0.000003228 -0.000003760 0.000002645 0.000002401 -0.000004552 0.000003113 0.000001188 0.000000400 0.000002134 -0.000002938 0.000000094 -0.000000874 -0.000001150 -0.000004619 -0.000002366 -0.000002167 -0.000006198 -0.000000713 0.000001755 -0.000004120 152.06449999999995 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000235130 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.06449999999995 0 1 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17980.inp" -scrdir="/scratch/" chk=000235130-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000031 0.054551 0.019444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.373743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.0826177178 130 304 130 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341495 0.000000 4.158193 2.699000 0.000000 4.589118 4.168256 2.286849 0.000000 2.282347 2.399067 2.354609 2.316863 0.000000 3.660983 2.929933 1.273031 1.288592 1.460244 0.000000 2.687364 3.733692 3.665506 2.671627 1.489825 2.506068 0.000000 3.370459 4.407085 4.508898 3.232569 2.525397 3.334550 1.539930 0.000000 1.401087 1.244714 2.808459 3.606107 1.424652 2.496068 2.565998 3.359643 0.000000 1.500235 2.745994 5.165564 5.963701 3.666649 4.924244 4.178560 4.690421 2.439967 0.000000 2.423202 4.236237 6.499589 6.982888 4.693864 6.083696 4.776503 5.155500 3.715331 1.523986 0.000000 2.274820 3.927677 4.359792 3.681982 2.082678 3.343757 1.100307 2.190738 2.685588 3.685945 4.022434 0.000000 3.661138 4.481713 3.766928 2.314803 2.095331 2.562002 1.101573 2.186245 3.395216 5.159338 5.740611 1.792691 0.000000 4.142931 4.663373 4.299606 2.768558 2.821012 3.147424 2.192039 1.102673 3.797349 5.449156 6.084350 3.107890 2.525806 0.000000 2.971786 4.106823 4.810244 3.975956 2.797066 3.797258 2.191744 1.103817 3.156045 4.061940 4.487601 2.544382 3.105419 1.799011 0.000000 4.086909 5.426490 5.497430 3.989977 3.465864 4.273534 2.172904 1.104781 4.312550 5.363303 5.555533 2.519736 2.529652 1.787890 1.786902 0.000000 2.122145 2.669097 5.259463 6.146103 3.972673 5.101009 4.604707 4.845378 2.678282 1.104556 2.201365 4.318901 5.643840 5.466301 4.056550 5.604916 0.000000 2.120751 2.690748 5.105248 6.240015 3.989400 5.090524 4.722393 5.473597 2.689786 1.104405 2.201448 4.235688 5.589070 6.177256 4.968236 6.194437 1.791045 0.000000 3.394798 4.870349 7.316678 7.978763 5.675601 7.017395 5.858399 6.192025 4.569456 2.159588 1.105085 5.124185 6.830546 7.089041 5.450622 6.600016 2.546838 2.548864 0.000000 2.680798 4.671583 6.674195 7.057104 4.806495 6.208462 4.744010 5.342929 4.007552 2.179733 1.103223 3.822830 5.576463 6.341115 4.866634 5.628525 3.116179 2.548937 1.789300 0.000000 2.679000 4.657961 6.790537 6.970471 4.789181 6.213907 4.622319 4.692272 3.997462 2.179555 1.103320 3.910157 5.626855 5.646151 3.926573 4.966985 2.550314 3.116056 1.789521 1.792033 0.000000 C5H10N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06449999999995 AuxInfo=1/0/N:8,11,7,10,9,5,6,2,3,4,1/E:(9,10)/CRV:5.3,8.1,9.1,10.1/rA:21OO1O1O1NNCCC3CCHHHHHHHHHH/rB:;;;;s3s4s5;s5;s7;s1s2s5;s1;s10;s7;s7;s8;s8;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7956892 0.6878039 0.5263115 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3526 LenP2D= 12260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.75D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -605.598249968455 -605.609148487166 -0.010898518711 -605.586285013663 0.022863473504 -604.437104777554 1.149180236109 -604.437125422717 -0.000020645163 -604.961805751660 -0.524680328944 -605.266174718591 -0.304368966931 -605.988444255125 -0.722269536533 -605.671774862120 0.316669393005 -606.012622984075 -0.340848121955 -605.901986982304 0.110636001771 -606.096042979337 -0.194055997033 -606.103805684151 -0.007762704814 -606.105665180960 -0.001859496809 -606.105716699431 -0.000051518470 -606.105722172882 -0.000005473451 -606.105722674644 -0.000000501762 -606.105722702562 -0.000000027918 -606.105722705645 -0.000000003084 -606.105722705788 -0.000000000142 -606.105722705824 -0.000000000037 -606.105722705817 0.000000000008 -606.105722706 22 6.035187063794e+02 -2.736214600021e+03 8.685075532177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387160. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.67D-15 1.52D-09 XBig12= 2.00D+02 7.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 2.54D+02 3.25D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.17D+00 1.27D-01. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 4.99D-04 3.35D-03. 41 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 5.92D-08 2.69D-05. 5 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 5.73D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 1.28D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.320 -0.233 93.779 0.735 -3.669 56.581 195.137 -12.989 214.207 1.062 -19.143 89.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT647.200S 2017-12-17T21:53:26.000+01:00 -18.82625 -18.81416 -18.81205 -18.77780 -14.24784 -14.10432 -10.07787 -9.97465 -9.96042 -9.91080 -9.90435 -1.14041 -1.03647 -0.97954 -0.95490 -0.90190 -0.72730 -0.71893 -0.66587 -0.60836 -0.57865 -0.52319 -0.50444 -0.49681 -0.48302 -0.45376 -0.44576 -0.42961 -0.40967 -0.40475 -0.38197 -0.37553 -0.36646 -0.35229 -0.33753 -0.33399 -0.32320 -0.28778 -0.27828 -0.27425 -0.26492 -0.25691 -0.23786 -0.12625 -0.03554 -0.01299 0.04217 0.07047 0.07377 0.08880 0.09469 0.10827 0.12271 0.13735 0.14025 0.14814 0.15466 0.16220 0.17000 0.17530 0.18039 0.18606 0.20025 0.22430 0.22862 0.23931 0.25061 0.25661 0.26649 0.28070 0.28459 0.29382 0.32476 0.33957 0.35383 0.35923 0.38865 0.41200 0.44723 0.45406 0.46344 0.47080 0.51792 0.56582 0.57370 0.60816 0.62857 0.65447 0.66203 0.70293 0.73232 0.74233 0.75040 0.78875 0.81777 0.82816 0.84696 0.85718 0.88217 0.92714 0.94740 1.00895 1.02580 1.04765 1.05181 1.05749 1.06634 1.08012 1.08285 1.09764 1.12933 1.21773 1.25430 1.33608 1.45582 1.59696 1.64229 1.70432 1.77532 22.32369 22.46912 22.49523 22.60172 22.61385 31.19729 31.43720 41.44490 41.48698 41.51943 41.55832 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N C C C C C H H H H H H H H H H -0.302800 -0.207333 -0.134722 -0.193822 -0.130858 0.132026 -0.332234 -0.651859 0.356459 -0.218880 -0.670083 0.251314 0.249356 0.246656 0.226505 0.224743 0.236257 0.237728 0.219500 0.232083 0.229962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N N C C C C C -0.302800 -0.207333 -0.134722 -0.193822 -0.130858 0.132026 0.168436 0.046045 0.356459 0.255106 0.011462 0.00000 1.87436922e+00 1.50156821e+00 -2.73393874e-01 1.15319861e+02 -2.33313196e-01 9.37789229e+01 7.35042852e-01 -3.66894461e+00 5.65810073e+01 -0.0011 -0.0009 -0.0007 4.0793 9.6019 15.8078 29.6244 52.1118 65.8995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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