Gaussian 09 GINC-KIMIK2031 CBGUSER 000267842 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12822.inp" -scrdir="/scratch/" chk=000267842.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 4 4 6 12 7 8 11 9 10 9 15 10 16 13 14 17 18 19 20 1.2032 1.1799 1.3808 1.4601 1.4596 1.4044 1.4028 1.4926 1.4085 1.4067 1.3937 1.0905 1.3952 1.09 1.0921 1.0909 1.0985 1.0987 1.1009 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 2 7 7 8 3 3 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 17 17 18 1 1 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 6 12 12 3 8 11 11 9 10 10 9 15 15 10 16 16 7 13 13 8 14 14 17 18 19 18 19 19 3 20 20 115.1854 125.1648 119.6498 119.7297 118.8656 120.5595 120.5708 120.4032 120.1928 119.404 120.9034 119.8535 119.243 120.7866 119.9414 119.272 119.9568 120.931 119.1122 120.0835 121.2561 118.6604 112.4357 112.3838 110.7584 106.7841 107.1103 107.0464 120.856 125.0446 114.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 4 4 12 12 4 4 6 6 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 10 10 3 3 9 9 5 5 15 15 5 5 16 16 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 2 2 9 10 9 10 1 20 1 20 9 15 9 15 10 16 10 16 17 18 19 17 18 19 7 13 7 13 8 14 8 14 6 13 6 13 6 14 6 14 -179.9999 0.0182 0.0018 -179.9874 179.9848 -0.0045 0.204 -179.7996 -179.7772 0.2192 -0.1026 179.8659 -179.3662 0.6023 0.1065 -179.8658 179.3701 -0.6023 -150.3819 -29.8566 89.8227 30.3671 150.8924 -89.4283 -179.9504 0.0421 0.0389 -179.9686 179.9544 -0.0423 -0.035 179.9684 0.0306 -179.9621 -179.9382 0.0692 -0.0385 179.9582 179.934 -0.0693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3642 LenP2D= 12936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.11D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00829 0.00922 0.01139 0.01565 0.01730 0.01823 0.02006 0.02061 0.02093 0.02098 0.02112 0.02118 0.02164 0.07159 0.07282 0.07471 0.08639 0.14702 0.15830 0.15997 0.16001 0.16004 0.16016 0.16047 0.16115 0.21524 0.21971 0.22981 0.24164 0.24442 0.24975 0.26299 0.32874 0.33459 0.33635 0.33829 0.33890 0.34529 0.34630 0.34749 0.34810 0.34928 0.39751 0.40863 0.42014 0.43615 0.45056 0.45499 0.47772 0.48603 0.54931 0.78758 1.08511 RFO step: Lambda=-1.29755379D-07. 1 2 3 0.00219589 0.00000388 0.00000000 0.00000352 0.00000046 0.00000046 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 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 2.35868 2.36387 2.82918 2.71897 2.70075 2.68341 2.68091 2.86789 2.67639 2.67721 2.66210 2.07169 2.66523 2.07149 2.06694 2.07031 2.08584 2.08630 2.09266 2.10644 1.97142 2.20489 2.10525 2.01769 2.05911 2.11107 2.11290 2.09633 2.09380 2.09297 2.12051 2.08327 2.07936 2.11726 2.08533 2.08046 2.08699 2.08967 2.10652 2.08924 2.09892 2.09442 1.94739 1.94697 1.93623 1.88624 1.87247 1.87102 2.19749 2.15556 1.93002 -3.04500 0.03530 0.69830 -2.42919 -2.38592 0.76978 0.26129 -2.86426 -2.94590 0.21174 0.01911 -3.13341 -3.10680 0.02386 -0.00164 3.12177 3.12425 -0.03552 -2.69167 -0.57999 1.50471 0.46609 2.57777 -1.62071 -3.13086 0.01333 -0.00336 3.14082 -3.13530 0.04359 0.02037 -3.08393 -0.01672 3.12226 3.13578 -0.00843 -0.01790 3.08649 -3.14137 -0.03697 -0.00022 0.00003 0.00007 -0.00005 0.00007 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00008 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 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 -0.00016 -0.00009 -0.00004 -0.00024 0.00044 -0.00003 0.00000 -0.00004 0.00014 0.00009 -0.00005 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00031 -0.00028 -0.00007 0.00011 -0.00001 -0.00001 0.00002 0.00006 0.00008 -0.00014 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00007 -0.00013 0.00005 0.00004 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00005 0.00000 -0.00018 0.00028 -0.00010 0.00024 -0.00044 -0.00285 -0.00275 -0.00221 -0.00211 0.00258 0.00270 0.00187 0.00199 0.00002 -0.00004 0.00003 -0.00003 0.00001 0.00011 0.00000 0.00010 -0.00179 -0.00184 -0.00185 -0.00178 -0.00183 -0.00184 0.00015 0.00041 0.00006 0.00031 -0.00012 0.00007 -0.00003 0.00016 -0.00005 -0.00031 0.00001 -0.00026 -0.00001 -0.00020 -0.00011 -0.00030 -0.00008 0.00006 0.00010 -0.00011 0.00000 0.00006 -0.00003 0.00005 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00011 -0.00003 -0.00010 -0.00019 -0.00004 0.00000 0.00004 0.00017 -0.00016 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00004 0.00006 -0.00004 -0.00002 -0.00020 -0.00066 -0.00027 -0.00035 0.00016 0.00008 0.00063 0.00071 0.00015 0.00023 0.00004 0.00008 -0.00001 0.00003 0.00009 -0.00002 0.00014 0.00003 -0.00213 -0.00211 -0.00217 -0.00218 -0.00216 -0.00222 -0.00006 -0.00028 0.00001 -0.00020 0.00019 0.00003 0.00011 -0.00005 -0.00009 0.00012 -0.00013 0.00008 -0.00017 -0.00001 -0.00006 0.00010 -0.00024 -0.00002 0.00006 -0.00035 0.00044 0.00003 -0.00003 0.00001 0.00015 0.00007 -0.00009 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00041 -0.00030 -0.00017 -0.00008 -0.00005 -0.00001 0.00006 0.00023 -0.00008 -0.00014 0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00006 -0.00011 0.00005 0.00006 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00007 -0.00004 -0.00012 0.00024 -0.00012 0.00003 -0.00110 -0.00312 -0.00310 -0.00206 -0.00204 0.00322 0.00341 0.00202 0.00222 0.00006 0.00004 0.00002 0.00000 0.00010 0.00009 0.00014 0.00013 -0.00392 -0.00395 -0.00402 -0.00396 -0.00398 -0.00406 0.00009 0.00014 0.00007 0.00012 0.00007 0.00010 0.00009 0.00012 -0.00015 -0.00019 -0.00012 -0.00017 -0.00018 -0.00021 -0.00016 -0.00019 2.35844 2.36385 2.82924 2.71862 2.70119 2.68344 2.68088 2.86791 2.67655 2.67727 2.66201 2.07170 2.66520 2.07149 2.06692 2.07033 2.08581 2.08633 2.09265 2.10647 1.97184 2.20459 2.10508 2.01761 2.05906 2.11106 2.11296 2.09656 2.09372 2.09282 2.12055 2.08327 2.07932 2.11730 2.08529 2.08046 2.08705 2.08956 2.10657 2.08930 2.09889 2.09440 1.94740 1.94694 1.93623 1.88623 1.87254 1.87098 2.19737 2.15580 1.92990 -3.04496 0.03420 0.69518 -2.43229 -2.38797 0.76775 0.26451 -2.86084 -2.94387 0.21396 0.01917 -3.13338 -3.10678 0.02387 -0.00154 3.12186 3.12439 -0.03540 -2.69560 -0.58394 1.50069 0.46213 2.57379 -1.62477 -3.13077 0.01346 -0.00329 3.14094 -3.13523 0.04369 0.02046 -3.08381 -0.01686 3.12207 3.13565 -0.00860 -0.01808 3.08628 -3.14153 -0.03717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000031 0.008199 0.002196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.528607e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 4 4 6 12 7 8 11 9 10 9 15 10 16 13 14 17 18 19 20 1.2482 1.2509 1.4971 1.4388 1.4292 1.42 1.4187 1.5176 1.4163 1.4167 1.4087 1.0963 1.4104 1.0962 1.0938 1.0956 1.1038 1.104 1.1074 1.1147 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 2 7 7 8 3 3 9 5 5 9 5 5 10 6 6 7 6 6 8 5 5 5 17 17 18 1 1 3 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 6 12 12 3 8 11 11 9 10 10 9 15 15 10 16 16 7 13 13 8 14 14 17 18 19 18 19 19 3 20 20 112.9543 126.3311 120.6218 115.6049 117.9782 120.9554 121.0602 120.1108 119.9661 119.9181 121.4962 119.3625 119.1384 121.3099 119.4805 119.2016 119.5758 119.7291 120.6949 119.7045 120.2593 120.0016 111.5769 111.5533 110.9377 108.0735 107.2847 107.2018 125.907 123.5042 110.5821 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 4 4 12 12 4 4 6 6 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 10 10 3 3 9 9 5 5 15 15 5 5 16 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 2 2 9 10 9 10 1 20 1 20 9 15 9 15 10 16 10 16 17 18 19 17 18 19 7 13 7 13 8 14 8 14 6 13 6 13 6 14 6 -174.4654 2.0225 40.0096 -139.1822 -136.7029 44.1053 14.9708 -164.1097 -168.7875 12.132 1.0948 -179.5313 -178.0065 1.3674 -0.0942 178.8644 179.0061 -2.0353 -154.2215 -33.2309 86.2136 26.705 147.6956 -92.8599 -179.3849 0.7636 -0.1927 179.9558 -179.6394 2.4975 1.1672 -176.6959 -0.9578 178.8922 179.6669 -0.4831 -1.0256 176.8431 -179.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.641779 0.000000 2.319444 2.216896 0.000000 2.873585 1.179910 1.380785 0.000000 6.335578 6.191125 4.278423 5.025550 0.000000 3.623943 3.492409 1.460065 2.398791 2.818361 0.000000 6.032916 5.332126 3.764241 4.154362 1.404438 2.426232 0.000000 5.488326 5.908105 3.763599 4.825963 1.402817 2.427536 2.417139 0.000000 4.804797 3.938748 2.489390 2.760678 2.434214 1.408474 1.393695 2.797638 0.000000 4.093292 4.690733 2.485243 3.697125 2.432693 1.406703 2.795110 1.395188 2.430661 0.000000 7.802437 7.655157 5.770959 6.481977 1.492586 4.310900 2.516318 2.515066 3.800653 3.800041 0.000000 1.203236 2.811619 1.459629 2.521623 5.157234 2.524055 4.950254 4.285127 3.814115 2.890065 6.613975 0.000000 4.979237 3.512276 2.727845 2.419748 3.415396 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85913 0.98391 0.82692 1.09143 1.34920 0.94913 0.18068 0.41150 0.33299 1.13257 0.85893 0.98818 0.89327 1.01121 1.39526 0.95235 0.15831 0.42260 0.32167 1.15938 0.83066 0.84542 0.74205 0.97788 0.94187 1.11422 0.12907 0.04320 0.43124 1.16024 0.82973 0.95193 0.82039 1.00086 0.98778 0.78931 0.01074 0.19992 0.20656 1.17438 0.81403 0.76128 0.35906 0.91467 0.92337 0.75548 -0.12569 -0.25919 0.20351 1.17436 0.81410 0.76413 0.30061 0.78666 0.96224 0.83407 -0.10076 -0.21277 0.20949 1.17437 0.81402 0.75225 0.55038 0.92802 0.93747 0.76117 0.09610 0.12841 0.24162 1.17436 0.81402 0.75164 0.55046 0.92292 0.93878 0.76734 0.11726 0.14663 0.23717 1.17433 0.81406 0.75152 0.53756 0.93400 0.93826 0.76431 0.07171 0.14078 0.22616 1.17430 0.81408 0.74926 0.52080 0.93403 0.92248 0.78912 0.12697 0.06943 0.25718 1.17415 0.81432 0.72437 0.72323 0.88118 0.94072 0.93030 0.13964 0.25516 0.23263 1.17454 0.81415 0.80417 0.37717 0.89750 0.89858 0.72148 0.07042 0.14679 0.14814 0.51048 0.20561 0.52026 0.26672 0.51777 0.23903 0.51810 0.24040 0.51213 0.25914 0.51186 0.25805 0.50879 0.25015 0.51627 0.30466 -5.6792 -1.5500 -0.0616 5.8872 -80.6049 -64.5984 -70.4767 -1.7358 0.2210 0.0214 -8.7116 7.2949 1.4167 -1.7358 0.2210 0.0214 -91.8875 -3.9514 -1.0735 -10.0289 5.1105 -0.4631 17.7139 2.0572 0.6502 0.0052 -2789.6934 -524.5400 -76.7550 38.3261 4.0582 -0.3854 -0.0045 6.2128 -0.1324 -547.3689 -435.9935 -111.0737 0.0303 -2.6050 5.1749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.814222 0.000000 2.385955 2.329139 0.000000 3.067925 1.250908 1.497139 0.000000 6.390930 6.285193 4.288595 5.063803 0.000000 3.658759 3.571715 1.438817 2.447818 2.849782 0.000000 6.038571 5.450004 3.758735 4.235726 1.420000 2.441285 0.000000 5.569028 5.951421 3.760510 4.806016 1.418676 2.444686 2.432943 0.000000 4.791680 4.066319 2.473995 2.878305 2.468009 1.416285 1.408721 2.822099 0.000000 4.179960 4.715433 2.472567 3.663675 2.466046 1.416717 2.818204 1.410379 2.452439 0.000000 7.876759 7.773105 5.805950 6.541038 1.517624 4.367151 2.556667 2.556847 3.858102 3.858308 0.000000 1.248158 2.884825 1.429176 2.611374 5.165195 2.491504 4.852097 4.380969 3.672308 3.018856 6.644826 0.000000 4.905515 3.671814 2.696711 2.611506 3.459203 2.176833 2.180349 3.915841 1.093776 3.441848 4.735612 3.938153 0.000000 3.808781 4.856291 2.704585 3.987265 3.454137 2.184398 3.912830 2.175927 3.446491 1.095561 4.731678 2.813452 4.348671 0.000000 6.935540 6.067815 4.636887 4.891463 2.178278 3.430873 1.096292 3.428889 2.165715 3.914461 2.760073 5.781011 2.500935 5.008938 0.000000 6.194472 6.853626 4.637783 5.752045 2.178282 3.434026 3.429739 1.096186 3.918227 2.167802 2.763144 5.065593 5.011971 2.493260 4.339803 0.000000 8.266015 8.329405 6.303708 7.103245 2.180265 4.889252 3.439617 2.711712 4.624395 4.105502 1.103777 7.062989 5.579967 4.796874 3.769872 2.496514 0.000000 8.514064 8.063574 6.303196 6.818987 2.180159 4.888166 2.736251 3.419148 4.123246 4.606227 1.104024 7.297364 4.835539 5.545366 2.542994 3.737670 1.786980 0.000000 8.224162 8.308077 6.271815 7.110780 2.175001 4.860114 3.061982 3.109606 4.330176 4.369474 1.107390 6.977187 5.153669 5.218450 3.153521 3.241814 1.780725 1.779975 0.000000 2.082404 3.941112 2.098845 3.506859 4.819506 2.572577 4.716490 3.948245 3.753942 2.725496 6.212698 1.114682 4.211518 2.479931 5.682960 4.521256 6.599854 6.983310 6.412520 0.000000 2.4512023 0.4801939 0.4173487 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= 133 133 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3636 LenP2D= 12862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.37D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -568.473695704350 -568.104614676847 0.369081027503 -568.504723842552 -0.400109165705 -568.702966917201 -0.198243074649 -568.741908377648 -0.038941460447 -568.772936056948 -0.031027679300 -568.775243014233 -0.002306957285 -568.775442013685 -0.000198999452 -568.775486736907 -0.000044723221 -568.775489831209 -0.000003094303 -568.775439401437 0.000050429772 -568.775439351577 0.000000049861 -568.775439573827 -0.000000222250 -568.775439634434 -0.000000060607 -568.775439678912 -0.000000044478 -568.775439679727 -0.000000000815 -568.775439679797 -0.000000000070 -568.775439679804 -0.000000000006 -568.775439679800 0.000000000004 -568.775439680 19 5.669982590779e+02 -2.621118529543e+03 8.387569762727e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23435109e+00 -6.09821559e-01 -2.42320331e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.066586999 -0.015352701 -0.000009557 0.128402710 0.008358272 -0.000372822 -0.026801126 -0.056260290 0.000139364 -0.114800087 0.039693095 0.000356318 -0.006697471 -0.000142659 0.001702982 0.012811961 0.004107480 -0.000101154 -0.001854425 0.001566360 0.000053332 -0.001970211 -0.002924525 0.000130766 0.009031064 0.011336689 -0.000509944 0.006397950 -0.006961967 -0.000522081 -0.012821947 0.000044868 0.000206767 -0.049206853 0.021588108 0.000045632 0.002513314 -0.002071966 0.000095100 -0.003949300 -0.001465487 0.000117851 -0.002069363 0.002908231 0.000322166 -0.002276021 -0.003200320 0.000319788 -0.000610345 -0.003940845 0.000989863 -0.000435270 0.003773988 0.000947223 -0.002587004 -0.000006835 -0.003864957 0.000335425 -0.001049495 -0.000046635 0.128402710 0.026949286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -568.800615381296 -568.800641042837 -0.000025661541 -568.800635181576 0.000005861261 -568.800641451019 -0.000006269443 -568.800641648699 -0.000000197680 -568.800641689920 -0.000000041221 -568.800641691326 -0.000000001407 -568.800641691515 -0.000000000189 -568.800641691538 -0.000000000023 -568.800641691539 -0.000000000001 -568.800641692 10 5.661984517909e+02 -2.599369946767e+03 8.284482755632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.830129 -18.782600 -14.149298 -14.088489 -10.030860 -9.973057 -9.938834 -9.934520 -9.930749 -9.927597 -9.926213 -9.908744 -1.089949 -0.986534 -0.898404 -0.797946 -0.720306 -0.703809 -0.673929 -0.644304 -0.574778 -0.569093 -0.524316 -0.510803 -0.463530 -0.446245 -0.441042 -0.424648 -0.412349 -0.399124 -0.393026 -0.388996 -0.374578 -0.369237 -0.358036 -0.343090 -0.337479 -0.323419 -0.284437 -0.258647 -0.248747 -0.229276 -0.205369 -0.145729 -0.075760 -0.061856 -0.039006 0.029186 0.071931 0.073373 0.084024 0.107803 0.119079 0.126840 0.135037 0.138918 0.144485 0.155838 0.164401 0.171162 0.183467 0.195593 0.202828 0.230959 0.241603 0.251717 0.259037 0.289935 0.297786 0.309953 0.315429 0.328642 0.335308 0.339466 0.346411 0.366161 0.367510 0.378196 0.388216 0.397975 0.402429 0.409864 0.416594 0.436839 0.467281 0.470611 0.480033 0.495148 0.515545 0.532743 0.551308 0.602626 0.611003 0.614530 0.621542 0.639791 0.662194 0.693082 0.718895 0.723477 0.736666 0.770936 0.793843 0.857593 0.873225 0.891431 0.900732 0.941496 0.961647 0.970495 0.988590 1.023203 1.061257 1.068817 1.096185 1.151643 1.167058 1.178410 1.250789 1.324911 1.420284 1.447864 1.566137 1.603272 22.265604 22.388088 22.512245 22.552589 22.590726 22.633951 22.677790 22.755797 31.273433 31.473571 41.432692 41.487011 29.115804 29.117241 22.048903 22.043783 15.957222 15.956243 15.956663 15.954691 15.954527 15.954981 15.954957 15.956050 2.602491 2.623999 2.127835 1.556619 1.653750 1.622899 2.072810 1.590258 1.629633 1.654246 1.761363 1.366664 1.938355 1.563701 1.398032 1.605566 1.407600 1.263798 1.617519 1.441410 1.834557 2.062968 1.244941 1.196565 1.518657 1.352534 1.769997 2.153045 1.381091 1.578158 2.537098 2.494455 1.884219 1.376291 1.944800 2.832008 1.285892 1.724989 1.204067 1.802902 1.092866 1.453485 1.907312 1.264842 1.350687 1.292068 1.191835 1.897516 0.756271 1.710149 1.308040 1.441875 1.366865 1.289670 1.808505 1.423861 1.640747 1.717724 2.131930 1.620138 1.936802 1.563571 2.002378 1.543207 1.910324 1.864983 2.068374 1.800734 1.972446 1.649939 2.102960 2.008006 1.771450 2.082271 3.022323 2.189341 2.377735 2.241147 2.333311 2.958414 2.826699 2.333711 2.618245 1.986214 2.388443 2.285632 2.353891 2.491608 2.236073 2.471961 2.519736 2.485078 2.971713 2.846350 2.873465 2.860115 3.050750 2.954229 2.824830 3.035794 2.657680 2.667988 2.670580 3.059490 2.756300 2.872801 2.551056 2.714243 3.700504 3.499631 4.932807 5.005973 57.409191 57.396848 57.412291 57.408073 57.401146 57.383131 57.396877 57.382245 80.072811 80.076050 105.848113 105.847705 5.661984517909D+02 PT1659.100S Fri Mar 2 03:06:15 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C H H H H H H H H -0.117388 -0.134350 -0.215000 0.042553 0.479088 0.467877 -0.383813 -0.420579 -0.352690 -0.357648 -0.815709 -0.052933 0.283911 0.213028 0.243201 0.241504 0.228728 0.230093 0.241057 0.179069 0.00000 -9.97306 -9.93883 -9.93452 -9.93075 -9.92760 -9.92621 -9.90874 -1.08995 -0.98653 -0.89840 -0.79795 -0.72031 -0.70381 -0.67393 -0.64430 -0.57478 -0.56909 -0.52432 -0.51080 -0.46353 -0.44624 -0.44104 -0.42465 -0.41235 -0.39912 -0.39303 -0.38900 -0.37458 -0.36924 -0.35804 -0.34309 -0.33748 -0.32342 -0.28444 -0.25865 -0.24875 -0.22928 -0.20537 -0.14573 -0.07576 -0.06186 -0.03901 0.02919 0.07193 0.07337 0.08402 0.10780 0.11908 0.12684 0.13504 0.13892 0.14449 0.15584 0.16440 0.17116 0.18347 0.19559 0.20283 0.23096 0.24160 0.25172 0.25904 0.28993 0.29779 0.30995 0.31543 0.32864 0.33531 0.33947 0.34641 0.36616 0.36751 0.37820 0.38822 0.39797 0.40243 0.40986 0.41659 0.43684 0.46728 0.47061 0.48003 0.49515 0.51555 0.53274 0.55131 0.60263 0.61100 0.61453 0.62154 0.63979 0.66219 0.69308 0.71889 0.72348 0.73667 0.77094 0.79384 0.85759 0.87323 0.89143 0.90073 0.94150 0.96165 0.97049 0.98859 1.02320 1.06126 1.06882 1.09618 1.15164 1.16706 1.17841 1.25079 1.32491 1.42028 1.44786 1.56614 1.60327 22.26560 22.38809 22.51225 22.55259 22.59073 22.63395 22.67779 22.75580 31.27343 31.47357 41.43269 41.48701 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 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 -18.83013 -18.78260 -14.14930 -14.08849 -10.03086 -9.97306 -9.93883 -9.93452 -9.93075 -9.92760 -9.92621 -9.90874 -1.08995 -0.98653 -0.89840 -0.79795 -0.72031 -0.70381 -0.67393 -0.64430 -0.57478 -0.56909 -0.52432 -0.51080 -0.46353 -0.44624 -0.44104 -0.42465 -0.41235 -0.39912 -0.39303 -0.38900 -0.37458 -0.36924 -0.35804 -0.34309 -0.33748 -0.32342 -0.28444 -0.25865 -0.24875 -0.22928 -0.20537 -0.14573 -0.07576 -0.06186 -0.03901 0.02919 0.07193 0.07337 0.08402 0.10780 0.11908 0.12684 0.13504 0.13892 0.14449 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0.45075 -0.20475 -0.05445 1.21788 -0.46336 2.74957 -1.10726 0.32412 -0.14800 -0.38527 0.74452 -0.43230 0.26207 0.47526 -1.07034 -0.06074 -0.13272 -0.01704 0.02182 0.00290 -0.00922 -0.01217 -0.00470 -0.00600 0.01696 0.00044 -0.08951 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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0.77659 0.96866 0.97148 1.05912 0.11218 0.17384 0.34818 1.16073 0.82930 0.98519 0.86981 0.95802 0.86675 0.79439 0.01569 0.21115 0.22264 1.17444 0.81406 0.76079 0.39026 0.90557 0.90695 0.75212 -0.12150 -0.21525 0.18626 1.17435 0.81414 0.76125 0.32929 0.79309 0.95021 0.84196 -0.12981 -0.17709 0.18028 1.17440 0.81406 0.75257 0.55654 0.91814 0.92546 0.76752 0.08194 0.13398 0.24092 1.17440 0.81406 0.75267 0.55378 0.91603 0.92293 0.77159 0.09544 0.13361 0.23788 1.17438 0.81405 0.75514 0.54028 0.93012 0.91876 0.76593 0.09598 0.12445 0.22888 1.17438 0.81407 0.75267 0.53820 0.92610 0.91480 0.77675 0.09765 0.13612 0.24147 1.17419 0.81434 0.72359 0.73134 0.86777 0.93813 0.92810 0.13914 0.25165 0.23198 1.17458 0.81423 0.79952 0.40246 0.88504 0.81298 0.79691 0.07866 0.14896 0.16244 0.51165 0.23199 0.51368 0.23348 0.51491 0.24631 0.51508 0.24651 0.50970 0.26161 0.50920 0.26011 0.50597 0.25318 0.50834 0.29345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C H H H H H H H H -0.158667 -0.142367 -0.244628 0.086331 0.446299 0.462319 -0.365534 -0.372382 -0.347972 -0.372208 -0.800224 -0.075789 0.256360 0.252843 0.238770 0.238409 0.228691 0.230686 0.240850 0.198214 0.00000 -2.44580801e+00 -2.45733863e-01 -4.10263308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2166 -0.6246 -1.0428 6.3343 -80.6023 -65.4193 -70.9510 1.1171 -1.2499 -3.2882 -8.2781 6.9049 1.3732 1.1171 -1.2499 -3.2882 -100.1670 6.9910 -16.5347 -10.5720 13.5898 -7.9065 13.6909 -0.0359 -7.0074 -2.6385 -2811.6150 -496.6063 -145.4341 63.4254 -21.6506 14.6538 -40.0578 -18.3348 -19.2094 -546.8111 -463.9342 -115.2845 -36.1741 -16.1318 2.6534 0 -568.8006417 5.576E-9 5.556E-5 -6.1545649,5.1336079,1.0209571,0.8305288,-0.9292869,-2.4447098 C01 [X(C8H8N2O2)] -2.445808 -0.2457339 -0.4102633 @ -0.000215965 0.000035554 -0.000024159 0.000032332 -0.000003735 0.000006533 -0.000131878 0.000031142 0.000040046 0.000019107 0.000049702 0.000017169 -0.000005986 -0.000009535 -0.000000400 0.000101882 -0.000045085 -0.000028334 0.000029925 -0.000001053 -0.000022910 0.000011363 0.000011892 0.000017656 -0.000074149 0.000025142 0.000002550 -0.000020165 0.000006232 -0.000006906 -0.000008417 -0.000009978 -0.000002962 0.000275299 -0.000110066 0.000012467 0.000005239 -0.000008254 0.000001025 0.000007594 -0.000003658 0.000003730 0.000002488 0.000002458 0.000003355 -0.000003232 0.000002235 -0.000005790 0.000002985 -0.000001483 -0.000016560 -0.000000386 -0.000001097 0.000011215 0.000003988 0.000022479 -0.000001532 -0.000032024 0.000007107 -0.000006192 156.09779999999995 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000267842 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13661.inp" -scrdir="/scratch/" chk=000267842-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 000267842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000289 0.000059 0.166682 0.038545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.077720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.9225906047 136 320 136 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.814222 0.000000 2.385956 2.329140 0.000000 3.067926 1.250908 1.497139 0.000000 6.390930 6.285192 4.288594 5.063802 0.000000 3.658759 3.571715 1.438817 2.447818 2.849782 0.000000 6.038571 5.450005 3.758735 4.235726 1.420000 2.441285 0.000000 5.569028 5.951421 3.760511 4.806016 1.418676 2.444685 2.432942 0.000000 4.791681 4.066320 2.473995 2.878305 2.468009 1.416285 1.408721 2.822099 0.000000 4.179960 4.715433 2.472567 3.663675 2.466046 1.416717 2.818203 1.410379 2.452439 0.000000 7.876759 7.773104 5.805949 6.541037 1.517624 4.367151 2.556667 2.556846 3.858101 3.858308 0.000000 1.248158 2.884825 1.429176 2.611374 5.165194 2.491503 4.852097 4.380970 3.672308 3.018856 6.644825 0.000000 4.905515 3.671814 2.696710 2.611505 3.459203 2.176833 2.180349 3.915841 1.093776 3.441848 4.735612 3.938153 0.000000 3.808781 4.856290 2.704584 3.987264 3.454137 2.184397 3.912830 2.175927 3.446491 1.095561 4.731677 2.813451 4.348670 0.000000 6.935540 6.067815 4.636887 4.891463 2.178278 3.430873 1.096292 3.428889 2.165715 3.914461 2.760074 5.781010 2.500935 5.008938 0.000000 6.194473 6.853626 4.637784 5.752045 2.178282 3.434026 3.429739 1.096186 3.918227 2.167802 2.763144 5.065594 5.011972 2.493260 4.339803 0.000000 8.266015 8.329405 6.303708 7.103244 2.180265 4.889252 3.439617 2.711712 4.624395 4.105502 1.103777 7.062989 5.579967 4.796874 3.769872 2.496514 0.000000 8.514065 8.063574 6.303196 6.818987 2.180159 4.888166 2.736251 3.419147 4.123246 4.606228 1.104025 7.297364 4.835539 5.545366 2.542994 3.737670 1.786980 0.000000 8.224162 8.308077 6.271814 7.110779 2.175001 4.860114 3.061982 3.109605 4.330176 4.369475 1.107390 6.977187 5.153669 5.218449 3.153521 3.241814 1.780725 1.779975 0.000000 2.082404 3.941112 2.098845 3.506859 4.819505 2.572577 4.716489 3.948246 3.753942 2.725496 6.212697 1.114683 4.211518 2.479930 5.682959 4.521256 6.599854 6.983310 6.412520 0.000000 C8H8N2O2 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 0 156.09779999999995 AuxInfo=1/0/N:11,7,8,9,10,12,5,6,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1,12.1/rA:20O1O1NN2C3C3C3C3C3C3CC3HHHHHHHH/rB:;;s2s3;;s3;s5;s5;s6s7;s6s8;s5;s1s3;s9;s10;s7;s8;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.4512025 0.4801940 0.4173488 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= 3916 NPrTT= 20376 LenC2= 3636 LenP2D= 12862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.37D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -568.488183009235 -568.458108239587 0.030074769649 -568.442202150500 0.015906089087 -566.539635140280 1.902567010220 -566.539654090162 -0.000018949883 -566.596211974207 -0.056557884045 -566.931019664122 -0.334807689915 -555.154535552618 11.776484111505 -566.614759401117 -11.460223848500 -568.701047060334 -2.086287659217 -568.580086082462 0.120960977873 -568.534322944407 0.045763138055 -568.792450793339 -0.258127848933 -568.799526696608 -0.007075903268 -568.800287740470 -0.000761043862 -568.800561935336 -0.000274194866 -568.800645840847 -0.000083905511 -568.800651268552 -0.000005427705 -568.800652859528 -0.000001590976 -568.800653018391 -0.000000158862 -568.800653034970 -0.000000016579 -568.800653037526 -0.000000002556 -568.800653038226 -0.000000000700 -568.800653038304 -0.000000000078 -568.800653038306 -0.000000000002 -568.800653038 25 5.661983799606e+02 -2.599369891444e+03 8.284482678403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690274. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 4.47D+02 1.24D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 2.36D+02 3.48D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 7.01D-01 1.15D-01. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 6.64D-04 3.26D-03. 46 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 1.19D-07 4.82D-05. 8 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 1.25D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 1.69D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.024 -4.882 107.397 2.618 3.975 56.384 347.289 -30.723 244.562 11.730 8.750 94.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT663.800S Fri Mar 2 03:09:07 2018 -18.83013 -18.78260 -14.14930 -14.08849 -10.03086 -9.97306 -9.93884 -9.93452 -9.93075 -9.92760 -9.92621 -9.90875 -1.08995 -0.98653 -0.89840 -0.79795 -0.72031 -0.70381 -0.67393 -0.64430 -0.57478 -0.56909 -0.52432 -0.51080 -0.46353 -0.44624 -0.44104 -0.42465 -0.41235 -0.39912 -0.39303 -0.38900 -0.37458 -0.36924 -0.35804 -0.34309 -0.33748 -0.32342 -0.28444 -0.25865 -0.24875 -0.22928 -0.20537 -0.14573 -0.07576 -0.06186 -0.03900 0.02919 0.07193 0.07338 0.08402 0.10781 0.11908 0.12684 0.13504 0.13891 0.14449 0.15584 0.16441 0.17116 0.18346 0.19560 0.20283 0.23096 0.24161 0.25174 0.25904 0.28995 0.29779 0.30996 0.31543 0.32864 0.33531 0.33946 0.34642 0.36616 0.36751 0.37814 0.38819 0.39799 0.40240 0.40985 0.41660 0.43683 0.46728 0.47061 0.48003 0.49514 0.51555 0.53275 0.55130 0.60262 0.61099 0.61452 0.62152 0.63972 0.66220 0.69308 0.71888 0.72348 0.73665 0.77095 0.79383 0.85759 0.87322 0.89143 0.90073 0.94150 0.96164 0.97050 0.98859 1.02311 1.06125 1.06882 1.09620 1.15165 1.16706 1.17843 1.25079 1.32491 1.42029 1.44785 1.56615 1.60329 22.26560 22.38810 22.51224 22.55259 22.59072 22.63395 22.67779 22.75579 31.27344 31.47357 41.43269 41.48701 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 O O N N C C C C C C C C H H H H H H H H -0.158674 -0.142361 -0.244704 0.086340 0.446205 0.462294 -0.365371 -0.372391 -0.347918 -0.372199 -0.800233 -0.075748 0.256336 0.252839 0.238732 0.238388 0.228698 0.230696 0.240863 0.198209 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 N N C C C C C C C C -0.158674 -0.142361 -0.244704 0.086340 0.446205 0.462294 -0.126639 -0.134003 -0.091582 -0.119360 -0.099976 0.122461 0.00000 2.45235283e+00 -3.10885889e-01 3.16386684e-01 1.76023805e+02 -4.88187065e+00 1.07396873e+02 2.61818639e+00 3.97468108e+00 5.63842444e+01 -6.6024 -4.3397 -0.0008 -0.0003 0.0005 6.0748 29.1571 53.2022 75.5116 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 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