Gaussian 09 GINC-KIMIK2025 CBGUSER 000151519 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.0544 0 1 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14987.inp" -scrdir="/scratch/" chk=000151519.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 17 9 5 5 6 8 7 10 11 9 12 13 14 15 16 1.3579 0.981 1.2218 1.2369 1.3212 1.4575 1.4701 1.5257 1.0993 1.0981 1.5088 1.0963 1.0967 1.0964 1.0973 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 3 4 4 4 7 7 10 6 6 6 9 9 12 4 4 4 14 14 15 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 17 6 8 8 4 7 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 2 7 7 111.8835 114.5499 111.4659 109.8891 111.0512 110.3428 111.3342 109.8823 109.6528 108.726 106.8073 111.7544 111.4696 110.0286 106.4148 107.9068 109.125 110.4639 111.2441 112.2528 106.2251 108.1954 108.2211 123.7384 110.0459 126.2157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 6 6 12 12 13 13 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 2 7 3 3 7 10 11 7 10 11 14 15 16 14 15 16 9 12 13 9 12 13 9 12 13 1 2 1 2 1 2 -0.0181 -179.9569 144.4465 -89.997 -54.88 67.1179 -174.7601 178.7434 -59.2588 58.8633 174.8623 57.149 -64.2872 -57.0379 -174.7512 63.8126 -179.3762 61.6842 -59.5201 57.6391 -61.3005 177.4952 -58.801 -177.7406 61.0551 178.8568 -1.0801 -59.2475 120.8156 57.7614 -122.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2348 LenP2D= 8550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.49D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00102 0.00402 0.00668 0.00804 0.02241 0.03733 0.03923 0.04530 0.04876 0.05338 0.05607 0.07362 0.07603 0.09081 0.09647 0.12910 0.13343 0.15301 0.15872 0.16087 0.16200 0.20055 0.22125 0.23100 0.24936 0.25186 0.25258 0.29949 0.31046 0.31867 0.33462 0.33886 0.33970 0.33988 0.34071 0.34170 0.34373 0.35183 0.39100 0.48837 0.51388 0.53647 0.83531 0.94363 RFO step: Lambda=-4.38002226D-07. 1 2 3 0.00181802 0.00000227 0.00000000 0.00000376 0.00000344 0.00000344 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.64346 1.88182 2.36562 2.42898 2.62630 2.78654 2.78125 2.90749 2.09286 2.09353 2.86371 2.08683 2.08559 2.08867 2.08387 2.08878 1.90983 2.04712 2.14882 2.08723 2.00956 1.97088 1.90120 1.90201 1.91525 1.91576 1.85507 1.92151 1.94709 1.95063 1.90192 1.90512 1.83511 1.92895 1.87387 1.92984 1.91566 1.90157 1.91386 2.13298 1.93437 2.21583 -0.00262 3.13714 3.13945 0.00426 0.01952 2.15203 -2.11423 -3.12824 -0.99572 1.02120 2.09848 0.00955 -2.07771 -1.03658 -3.12550 1.07042 3.12853 1.01466 -1.03436 1.00391 -1.10996 3.12421 -1.02864 3.14067 1.09166 3.11262 -0.03091 -1.02987 2.10978 0.96542 -2.17812 0.00006 0.00001 0.00008 0.00006 -0.00030 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00002 -0.00012 -0.00006 0.00018 -0.00019 -0.00008 0.00003 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00003 0.00010 -0.00004 -0.00009 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 0.00023 -0.00109 -0.00002 0.00007 0.00017 0.00004 -0.00015 -0.00002 -0.00004 0.00010 -0.00012 -0.00002 0.00008 0.00008 0.00009 -0.00006 0.00003 -0.00038 -0.00003 0.00016 -0.00021 0.00000 -0.00005 0.00013 0.00018 0.00001 -0.00029 0.00027 -0.00009 -0.00010 -0.00012 0.00044 -0.00008 -0.00006 0.00022 -0.00040 -0.00003 0.00011 -0.00008 0.00013 0.00023 0.00140 -0.00192 -0.00372 -0.00362 -0.00349 -0.00052 -0.00042 -0.00030 0.00537 0.00525 0.00551 0.00198 0.00185 0.00212 0.00115 0.00067 0.00097 0.00096 0.00048 0.00078 0.00083 0.00035 0.00065 0.00168 0.00179 0.00200 0.00211 0.00198 0.00209 0.00008 0.00000 0.00008 0.00006 0.00007 0.00010 0.00002 -0.00008 -0.00002 0.00003 -0.00015 -0.00002 0.00006 0.00003 0.00008 -0.00011 -0.00027 -0.00037 -0.00011 0.00048 0.00006 -0.00049 0.00003 0.00030 0.00001 0.00007 0.00013 -0.00008 -0.00015 -0.00007 0.00021 0.00000 0.00012 0.00020 0.00036 -0.00025 -0.00068 0.00012 0.00024 0.00003 -0.00006 0.00004 0.00015 0.00022 -0.00002 -0.00054 0.00005 -0.00025 0.00008 0.00055 0.00025 0.00058 -0.00351 -0.00302 -0.00339 -0.00404 -0.00354 -0.00391 -0.00085 -0.00096 -0.00096 -0.00056 -0.00067 -0.00067 -0.00076 -0.00087 -0.00087 0.00184 0.00192 0.00174 0.00181 0.00199 0.00206 0.00011 0.00002 0.00009 0.00029 -0.00102 0.00008 0.00009 0.00009 0.00002 -0.00012 -0.00017 -0.00007 0.00016 -0.00009 0.00006 -0.00003 -0.00019 -0.00030 -0.00018 0.00050 -0.00031 -0.00052 0.00019 0.00008 0.00001 0.00002 0.00026 0.00010 -0.00014 -0.00036 0.00049 -0.00009 0.00001 0.00008 0.00079 -0.00032 -0.00074 0.00034 -0.00016 0.00000 0.00005 -0.00005 0.00028 0.00045 0.00138 -0.00246 -0.00367 -0.00387 -0.00341 0.00003 -0.00017 0.00028 0.00186 0.00223 0.00213 -0.00206 -0.00169 -0.00179 0.00030 -0.00029 0.00001 0.00040 -0.00019 0.00011 0.00007 -0.00052 -0.00022 0.00353 0.00371 0.00374 0.00392 0.00397 0.00415 2.64357 1.88183 2.36571 2.42928 2.62527 2.78662 2.78133 2.90758 2.09288 2.09341 2.86354 2.08676 2.08575 2.08858 2.08393 2.08875 1.90964 2.04682 2.14863 2.08773 2.00925 1.97036 1.90139 1.90209 1.91526 1.91579 1.85532 1.92161 1.94695 1.95027 1.90240 1.90503 1.83512 1.92903 1.87466 1.92952 1.91493 1.90191 1.91371 2.13298 1.93442 2.21578 -0.00234 3.13759 3.14083 0.00180 0.01585 2.14817 -2.11764 -3.12821 -0.99590 1.02148 2.10034 0.01178 -2.07558 -1.03863 -3.12719 1.06863 3.12882 1.01436 -1.03435 1.00431 -1.11015 3.12433 -1.02857 3.14015 1.09144 3.11615 -0.02720 -1.02614 2.11369 0.96939 -2.17397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000304 0.000057 0.005428 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.245960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 4 6 6 6 7 7 7 8 8 8 9 17 9 5 5 6 8 7 10 11 9 12 13 14 15 16 1.3989 0.9958 1.2518 1.2854 1.3898 1.4746 1.4718 1.5386 1.1075 1.1078 1.5154 1.1043 1.1036 1.1053 1.1027 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 3 4 4 4 7 7 10 6 6 6 9 9 12 4 4 4 14 14 15 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 17 6 8 8 4 7 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 2 7 7 109.4253 117.2911 123.1182 119.5897 115.1396 112.9232 108.9308 108.9769 109.7356 109.7651 106.2874 110.0946 111.56 111.7628 108.9719 109.1554 105.144 110.5205 107.3646 110.5719 109.7595 108.9519 109.6563 122.211 110.8312 126.9577 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0 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 17 17 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 6 6 12 12 13 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 2 7 3 3 7 10 11 7 10 11 14 15 16 14 15 16 9 12 13 9 12 13 9 12 13 1 2 1 2 1 -0.1501 179.7448 179.8774 0.2441 1.1184 123.3025 -121.1363 -179.2348 -57.0508 58.5104 120.2338 0.5471 -119.0441 -59.3914 -179.0781 61.3308 179.2514 58.1355 -59.2643 57.52 -63.5959 179.0043 -58.9368 179.9473 62.5476 178.3402 -1.7711 -59.0075 120.8813 55.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.0544 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.275877 0.000000 5.756079 5.910081 0.000000 4.799108 4.271666 2.109399 0.000000 5.036095 4.896358 1.236888 1.321228 0.000000 3.701359 2.829303 3.347024 1.457549 2.338875 0.000000 2.350493 2.438765 3.631675 2.449180 2.819319 1.525734 0.000000 6.060917 5.102362 2.917248 1.470127 2.308362 2.396597 3.755351 0.000000 1.357891 1.221813 5.126773 3.791830 4.238222 2.512105 1.508784 4.908434 0.000000 3.998729 2.746387 3.891677 2.121016 2.706786 1.099285 2.159735 2.659102 2.740026 0.000000 3.977574 2.762478 4.129964 2.102112 3.262884 1.098086 2.146951 2.633503 2.734348 1.764172 0.000000 2.564787 3.097390 3.353994 2.740214 2.568095 2.180428 1.096335 4.105863 2.100775 2.524505 3.072317 0.000000 2.576567 3.122533 3.618814 2.701750 3.140450 2.162570 1.096681 4.057824 2.120530 3.069583 2.487147 1.786757 0.000000 6.230253 5.052578 3.805866 2.119087 3.247225 2.630781 4.047434 1.096433 5.019231 2.978717 2.388712 4.640471 4.247931 0.000000 6.915920 6.140368 2.755080 2.129394 2.592635 3.361957 4.570958 1.097282 5.846331 3.693249 3.621613 4.812365 4.725575 1.754568 0.000000 6.335126 5.163466 3.483964 2.141825 2.659492 2.711695 4.126297 1.097384 5.122578 2.506689 3.060506 4.353806 4.667898 1.777031 1.778008 0.000000 0.980956 2.404437 6.714429 5.656676 5.945497 4.451046 3.230885 6.843528 1.949126 4.625785 4.608550 3.473737 3.489624 6.941251 7.750517 7.054570 0.000000 3.5287279 0.7758231 0.6557245 -10.04801 -9.94535 -9.94389 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0.08321 -0.35563 0.08355 0.30991 -1.24900 0.45043 -0.10271 0.98488 1.54007 0.42130 0.54387 0.77050 -1.20036 -0.48959 0.09430 0.50855 0.10505 0.12148 0.04979 -0.25074 0.01756 -0.00994 -0.11668 -0.16136 -0.04570 0.04372 0.02298 -0.00982 -0.01356 0.00225 0.00032 -0.00001 -0.00003 -0.00002 -0.00005 0.00033 0.00003 -0.00004 0.00009 0.00023 0.09036 -0.09084 -0.00017 -0.05125 0.01215 0.11530 0.18242 0.05964 -0.03892 -0.00830 -0.01386 -0.05115 0.03597 -0.06434 -0.00486 0.04748 0.01287 -0.03143 0.05446 0.12723 0.01440 0.00015 0.00522 0.00532 0.00352 -0.00330 0.00001 0.19258 -0.00189 0.05605 0.00963 0.02171 0.00032 -0.01549 -0.01001 0.00696 -0.06546 -0.08159 0.02097 -0.05077 0.01453 0.00665 -0.00374 -0.01472 0.00083 -0.01259 0.00979 0.01828 -0.00900 0.00574 -0.07018 -0.09163 -0.05980 -0.09972 -0.06825 -0.06125 -0.08915 0.01422 -0.09384 0.20553 -0.02555 0.00682 -0.19310 -0.19500 -0.23364 0.09023 0.35821 0.00646 0.06320 0.33716 0.02784 -0.54377 0.49585 0.17154 0.20091 -0.50087 -0.60601 0.47366 0.11228 -0.15014 0.01294 -0.00658 0.05701 0.20364 0.42596 -0.04961 -0.44805 -0.01371 0.00315 0.00119 0.00016 0.00142 0.00322 -0.02352 0.00814 0.01269 0.00040 0.00007 -0.00008 0.00021 0.00014 -0.00069 0.00034 0.00036 0.00151 -0.00218 0.00793 0.00811 -0.00375 -0.02199 0.00691 0.04927 0.08664 0.03404 -0.02492 -0.00799 -0.01026 -0.03561 0.03063 -0.02711 -0.00069 0.02896 0.01210 -0.02948 0.02811 0.10070 0.01087 0.00024 0.02823 0.01320 0.02464 -0.01491 -0.00325 1.35772 -0.03481 0.44875 -0.09696 -0.06308 0.02818 0.00956 -0.07708 0.12482 -0.66811 -0.73045 0.35111 0.04955 0.15082 0.21675 -0.15364 -0.08089 0.11397 -0.10771 0.01093 0.12451 -0.32899 0.25115 0.30743 -0.66348 -0.31260 -0.27574 -0.17990 0.20054 -0.02951 -0.04817 -0.16034 -0.06299 -0.03907 -0.04767 -0.07382 0.09327 -0.01643 0.07384 -1.25452 -0.20091 -0.21060 -0.63649 -0.10649 1.42584 -0.90642 -0.16383 -0.39254 0.40764 -0.24277 0.50158 0.19278 -0.20101 -0.02723 0.22777 -0.53585 -0.19275 -0.12447 0.02163 0.35204 0.01285 -0.04620 0.03023 -0.06129 -0.01574 -0.00498 -0.00527 -0.00374 0.00112 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13229 0.85943 0.95255 0.86874 1.02730 1.18566 1.26434 0.20833 0.39036 0.50266 1.13248 0.85921 0.97518 0.83792 1.28775 1.09319 1.01891 0.41027 0.24359 0.36200 1.13270 0.85889 0.99369 0.90908 0.98378 1.06333 1.26311 0.26896 0.32120 0.39053 1.15934 0.83070 0.85499 0.67928 0.94726 0.94009 1.16619 0.09623 0.05651 0.30514 1.16021 0.82977 0.94754 0.85848 0.84171 0.86300 1.06421 0.12958 0.06893 0.20193 1.17427 0.81421 0.73578 0.60598 0.78056 0.91249 0.96806 0.01581 0.11091 0.23433 1.17417 0.81416 0.72776 0.63339 0.85086 0.91351 0.95330 0.09360 0.13065 0.22198 1.17422 0.81432 0.73558 0.68829 0.90277 0.83431 0.96657 0.18154 0.15149 0.20551 1.17460 0.81399 0.80947 0.20555 0.90795 0.82581 0.72657 0.11921 0.07505 0.17048 0.51434 0.24794 0.51302 0.24188 0.50687 0.21377 0.50755 0.22404 0.51249 0.24154 0.51132 0.22824 0.51365 0.25618 0.47776 0.14183 1.2560 1.9705 0.4531 2.3802 -49.7499 -56.9780 -53.5445 -13.9734 1.1597 1.1924 3.6742 -3.5539 -0.1203 -13.9734 1.1597 1.1924 53.6734 -0.7111 -0.0726 -7.7683 0.1620 0.1328 5.5745 -0.8223 2.2076 3.8691 -1248.7805 -379.0570 -85.5214 -118.4421 7.6557 11.0025 5.2562 0.6063 -2.4954 -358.4052 -273.3825 -72.1122 11.3929 -2.4963 6.6190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0544 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.321796 0.000000 6.238376 6.273528 0.000000 4.908643 4.300637 2.258633 0.000000 4.983521 5.013859 1.285363 1.389777 0.000000 3.746049 2.832018 3.597653 1.474572 2.446450 0.000000 2.400200 2.478838 4.002253 2.511758 2.717296 1.538580 0.000000 6.245417 5.261073 2.740834 1.471772 2.516488 2.546319 3.887960 0.000000 1.398858 1.251833 5.511356 3.830261 4.226105 2.503161 1.515408 5.048372 0.000000 4.037121 2.730293 4.240265 2.111997 3.185907 1.107494 2.178201 2.798875 2.727491 0.000000 4.028944 2.770332 4.230703 2.112852 3.173663 1.107848 2.178846 2.810060 2.739502 1.772589 0.000000 2.649455 3.172534 3.850264 2.787573 2.647224 2.198961 1.104301 4.189161 2.145703 2.562045 3.108241 0.000000 2.624031 3.193061 3.857043 2.798794 2.649356 2.201003 1.103645 4.205695 2.147575 3.108770 2.558486 1.753369 0.000000 6.504828 5.313734 3.507202 2.127962 3.239851 2.838731 4.254047 1.105278 5.253602 3.178419 2.652040 4.792145 4.471359 0.000000 6.993437 6.242381 2.236266 2.085879 2.562663 3.441880 4.594529 1.102734 5.897197 3.777123 3.776361 4.750695 4.762217 1.806036 0.000000 6.512134 5.312247 3.492954 2.128647 3.233755 2.853270 4.254828 1.105336 5.256211 2.656700 3.219521 4.446393 4.806950 1.799156 1.804939 0.000000 0.995814 2.400324 7.194068 5.739410 5.926969 4.466603 3.270530 7.007584 1.968505 4.624944 4.624187 3.562106 3.546565 7.198930 7.822027 7.205356 0.000000 3.6798561 0.7177287 0.6074954 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2330 LenP2D= 8488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -491.456099581655 -491.512458244279 -0.056358662624 -491.571813358161 -0.059355113882 -491.161140553892 0.410672804269 -491.653474284234 -0.492333730342 -491.669558870054 -0.016084585820 -491.682871127073 -0.013312257019 -491.686087096179 -0.003215969106 -491.686458996173 -0.000371899994 -491.686467708533 -0.000008712361 -491.686468991434 -0.000001282901 -491.686433694155 0.000035297279 -491.686433702294 -0.000000008139 -491.686433729782 -0.000000027489 -491.686433755517 -0.000000025734 -491.686433758369 -0.000000002852 -491.686433759471 -0.000000001102 -491.686433759534 -0.000000000063 -491.686433759536 -0.000000000002 -491.686433760 19 4.904441599938e+02 -2.060916291486e+03 6.246817102320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17076451. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.94141410e-01 7.75239891e-01 1.78268040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 0.009083574 -0.027329641 0.004938672 0.017205408 0.042351496 -0.010067687 -0.057378463 -0.035086216 0.009786843 0.025376239 0.089446146 0.051152026 0.029330530 -0.062428326 -0.059519254 0.016696663 -0.002914339 -0.013014362 0.004138568 0.002630891 -0.000701320 -0.021908506 0.010032075 0.020139676 -0.028993646 -0.015154400 0.007132689 0.002517634 0.004511257 -0.007860676 -0.004508936 0.002555878 0.003082526 -0.004535241 -0.005865143 -0.000528415 -0.001981153 -0.006035428 0.003072988 0.003494118 0.001088135 0.002617341 -0.002752712 -0.003085620 0.000340583 0.002721849 0.001730724 -0.008792283 0.011494073 0.003552511 -0.001779347 0.089446146 0.024381247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -491.749597778101 -491.750902936154 -0.001305158052 -491.750906837429 -0.000003901275 -491.750899231221 0.000007606208 -491.750911974068 -0.000012742848 -491.750915143380 -0.000003169312 -491.750854229142 0.000060914238 -491.750854256162 -0.000000027020 -491.750854242713 0.000000013450 -491.750854280336 -0.000000037623 -491.750854283605 -0.000000003269 -491.750854284532 -0.000000000927 -491.750854284552 -0.000000000020 -491.750854284556 -0.000000000004 -491.750854285 14 4.896624279956e+02 -2.039430479170e+03 6.145276168496e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17074514. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.823802 -18.782405 -18.775984 -14.110418 -14.074929 -10.054446 -9.962896 -9.941976 -9.935744 -1.040001 -1.031323 -0.951344 -0.885425 -0.740016 -0.693080 -0.653815 -0.569380 -0.513556 -0.482122 -0.467649 -0.449080 -0.435421 -0.428285 -0.419177 -0.385708 -0.369492 -0.368063 -0.358471 -0.346554 -0.336920 -0.323175 -0.290294 -0.249195 -0.230755 -0.188063 -0.091516 -0.065287 0.026050 0.060468 0.070824 0.082928 0.106655 0.119934 0.137786 0.142628 0.156022 0.158225 0.168152 0.179853 0.207361 0.208268 0.209295 0.220780 0.230959 0.250829 0.259101 0.304194 0.319682 0.327543 0.357853 0.363638 0.407364 0.409251 0.435881 0.462730 0.491026 0.510032 0.559739 0.566984 0.598524 0.613768 0.629183 0.659643 0.668175 0.702726 0.736023 0.768757 0.791744 0.821948 0.859918 0.891132 0.908759 0.921865 0.964284 0.994903 1.000403 1.038712 1.084064 1.094852 1.111807 1.163675 1.201251 1.273500 1.457549 1.563010 1.651494 1.691323 22.381260 22.494978 22.549257 22.618298 31.302275 31.439077 41.438883 41.508401 41.512829 29.116035 29.117255 29.117166 22.049382 22.045903 15.957657 15.958450 15.957084 15.955399 2.443942 2.510994 2.851985 2.166618 1.563290 1.863325 1.701964 1.892397 1.853376 1.388030 1.019916 2.046483 2.103084 1.277731 1.979170 1.372012 1.529053 1.632293 1.379667 2.224366 1.287475 2.067206 2.409099 2.442550 2.028156 2.522701 2.467822 2.281885 1.575088 1.323884 1.803607 1.487385 1.561452 1.938530 2.343995 1.322050 1.562743 1.152580 1.806655 1.379907 1.324522 2.072843 1.355111 1.704298 1.907718 1.975261 1.140460 1.350762 1.790536 2.167843 2.494970 1.156128 2.894374 2.346475 1.912401 2.941781 2.728339 1.990553 2.653073 2.304670 2.537241 2.586253 2.331944 2.217717 2.336083 2.540304 2.669863 2.880142 2.585273 2.660311 2.964069 3.022707 2.786198 2.784872 2.634227 2.488976 2.937454 2.612595 2.509378 2.568396 2.673348 3.102825 3.192963 3.324643 3.672465 4.641786 5.075237 5.089373 57.404102 57.395279 57.402417 57.381526 80.092191 80.058799 105.854690 105.843970 105.844167 4.896624279956D+02 PT1058.200S Sat Sep 2 17:10:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C H H H H H H H H -0.391661 -0.220511 -0.185257 -0.035723 0.034631 -0.352388 -0.513381 -0.654598 0.171323 0.237716 0.245102 0.279356 0.268416 0.245962 0.260446 0.230162 0.380406 0.00000 -10.05445 -9.96290 -9.94198 -9.93574 -1.04000 -1.03132 -0.95134 -0.88542 -0.74002 -0.69308 -0.65382 -0.56938 -0.51356 -0.48212 -0.46765 -0.44908 -0.43542 -0.42829 -0.41918 -0.38571 -0.36949 -0.36806 -0.35847 -0.34655 -0.33692 -0.32318 -0.29029 -0.24919 -0.23076 -0.18806 -0.09152 -0.06529 0.02605 0.06047 0.07082 0.08293 0.10665 0.11993 0.13779 0.14263 0.15602 0.15823 0.16815 0.17985 0.20736 0.20827 0.20929 0.22078 0.23096 0.25083 0.25910 0.30419 0.31968 0.32754 0.35785 0.36364 0.40736 0.40925 0.43588 0.46273 0.49103 0.51003 0.55974 0.56698 0.59852 0.61377 0.62918 0.65964 0.66817 0.70273 0.73602 0.76876 0.79174 0.82195 0.85992 0.89113 0.90876 0.92187 0.96428 0.99490 1.00040 1.03871 1.08406 1.09485 1.11181 1.16368 1.20125 1.27350 1.45755 1.56301 1.65149 1.69132 22.38126 22.49498 22.54926 22.61830 31.30227 31.43908 41.43888 41.50840 41.51283 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 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 -18.82380 -18.78241 -18.77598 -14.11042 -14.07493 -10.05445 -9.96290 -9.94198 -9.93574 -1.04000 -1.03132 -0.95134 -0.88542 -0.74002 -0.69308 -0.65382 -0.56938 -0.51356 -0.48212 -0.46765 -0.44908 -0.43542 -0.42829 -0.41918 -0.38571 -0.36949 -0.36806 -0.35847 -0.34655 -0.33692 -0.32318 -0.29029 -0.24919 -0.23076 -0.18806 -0.09152 -0.06529 0.02605 0.06047 0.07082 0.08293 0.10665 0.11993 0.13779 0.14263 0.15602 0.15823 0.16815 0.17985 0.20736 0.20827 0.20929 0.22078 0.23096 0.25083 0.25910 0.30419 0.31968 0.32754 0.35785 0.36364 0.40736 0.40925 0.43588 0.46273 0.49103 0.51003 0.55974 0.56698 0.59852 0.61377 0.62918 0.65964 0.66817 0.70273 0.73602 0.76876 0.79174 0.82195 0.85992 0.89113 0.90876 0.92187 0.96428 0.99490 1.00040 1.03871 1.08406 1.09485 1.11181 1.16368 1.20125 1.27350 1.45755 1.56301 1.65149 1.69132 22.38126 22.49498 22.54926 22.61830 31.30227 31.43908 41.43888 41.50840 41.51283 0.58054 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00307 -0.09541 0.08825 0.00016 0.01170 0.00075 -0.01506 -0.01230 -0.00060 0.00142 -0.00008 -0.00277 -0.02022 0.00105 0.03227 0.00037 0.01965 0.00330 -0.00359 0.04050 0.00051 -0.00099 -0.00004 0.00498 0.00002 0.00017 0.00001 -0.00003 0.05310 -0.00010 0.00378 0.00076 0.00672 -0.00859 0.02512 -0.00263 0.02012 0.00175 0.01486 0.01083 -0.00031 0.00781 -0.00075 0.01193 0.01257 -0.02094 -0.00262 -0.00009 0.00518 -0.00438 -0.00677 -0.00047 -0.01124 -0.00563 0.00798 -0.00202 0.00036 0.00011 0.00851 -0.00192 -0.00103 0.00010 0.00265 -0.00521 -0.00029 -0.00008 -0.00196 0.02077 0.00012 0.00484 -0.00907 0.04017 0.00761 -0.02177 0.00840 0.00436 -0.02153 0.01967 0.00052 -0.00202 0.00000 0.00195 -0.00214 -0.01082 -0.02434 -0.07950 -0.07391 0.09010 -0.00206 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-0.00080 0.00049 0.00035 0.00137 -0.00350 0.00934 0.00454 -0.00282 -0.02179 -0.00214 0.04000 0.08636 0.03721 -0.03586 0.00038 0.01532 -0.05591 0.00287 0.01161 0.00194 0.04845 0.00796 -0.03324 0.09864 0.00250 -0.01066 0.00024 0.02544 0.00017 0.01783 -0.00031 0.00056 1.27978 0.06217 0.31028 -0.38612 -0.17986 0.12603 -0.45985 0.04051 -0.47309 -0.04331 -0.59746 -0.01315 -0.00793 0.10020 -0.01005 -0.41747 0.22785 -0.30087 -0.03858 -0.01688 -0.41439 0.08026 0.53141 0.02986 0.18531 -0.44075 -0.53612 0.14810 0.05361 -0.00450 0.16353 0.01005 -0.12878 -0.00588 -0.01914 -0.00860 -0.00410 0.00016 0.27632 -1.42685 -0.02350 -0.54595 0.18135 -1.27582 -0.56489 0.41173 -0.11893 -0.06915 0.51939 0.55851 -0.00320 -0.34917 0.01756 -0.37612 -0.00401 -0.56103 -0.22680 -0.10326 -0.21304 0.21454 0.01510 -0.04844 0.03188 -0.05691 -0.01883 -0.00668 -0.00663 -0.00356 -0.01137 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13238 0.85936 0.95537 0.89031 1.01240 1.16666 1.26446 0.21855 0.39614 0.51208 1.13255 0.85916 0.97758 0.85438 1.27995 1.07927 1.01439 0.41330 0.25016 0.37656 1.13271 0.85892 0.98613 0.92952 0.94832 1.33050 1.02305 0.21686 0.47691 0.38811 1.15941 0.83086 0.84834 0.67162 0.96279 0.91318 1.13348 0.11056 0.03458 0.40047 1.16047 0.82965 0.95780 0.85839 0.99463 0.91832 0.78074 0.03267 0.15818 0.24813 1.17430 0.81431 0.73480 0.61443 0.75750 0.91630 0.96741 0.00792 0.10524 0.21327 1.17420 0.81421 0.72706 0.63846 0.83689 0.90807 0.95732 0.08980 0.10485 0.24168 1.17421 0.81445 0.73361 0.69380 0.89588 0.85667 0.95087 0.15814 0.14123 0.20529 1.17470 0.81392 0.80841 0.25396 0.89615 0.81372 0.70459 0.11898 0.06230 0.17979 0.50967 0.24502 0.50989 0.24618 0.50205 0.21836 0.50238 0.21729 0.50777 0.25172 0.49962 0.22394 0.50771 0.25080 0.47212 0.14653 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C H H H H H H H H -0.407702 -0.237303 -0.291023 -0.065286 0.061021 -0.305471 -0.492528 -0.624139 0.173487 0.245308 0.243935 0.279593 0.280328 0.240508 0.276439 0.241484 0.381349 0.00000 7.16281919e-01 9.43550853e-01 -9.01709187e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8206 2.3983 -0.2292 3.0197 -55.7777 -58.1954 -51.0772 -14.4591 1.5864 1.3639 -0.7609 -3.1787 3.9396 -14.4591 1.5864 1.3639 75.8395 -0.7378 -9.9241 -8.3645 3.7540 -5.8669 1.6438 -2.2571 -4.0112 0.0973 -1474.0260 -389.3863 -68.9226 -130.7139 36.2204 13.9958 16.6979 21.3596 11.3424 -391.7324 -285.8634 -68.5090 15.1642 9.8275 9.7560 0 -491.7508543 8.099E-9 6.551E-5 -0.5657249,-2.3632513,2.9289761,-10.7499967,1.1794172,1.0140208 C01 [X(C4H8N2O3)] 0.7162819 0.9435509 -0.0901709 @ 0.000029371 -0.000071558 -0.000025892 0.000031570 0.000072910 0.000011489 -0.000074386 0.000071285 0.000030871 -0.000093674 -0.000125987 0.000087878 0.000236365 0.000200468 -0.000089600 0.000006712 0.000016494 -0.000003302 0.000076601 -0.000033251 -0.000080738 0.000040218 -0.000085103 -0.000064677 -0.000090931 -0.000039334 0.000021213 0.000003282 -0.000019259 -0.000009387 0.000001244 -0.000022093 -0.000013473 -0.000035401 0.000000161 0.000031002 -0.000012196 0.000013836 0.000055709 -0.000060870 -0.000020971 0.000015336 -0.000065683 0.000057564 0.000028663 0.000003516 -0.000027993 -0.000000180 0.000004262 0.000012832 0.000005089 124.0544 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000151519 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.0544 0 1 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15822.inp" -scrdir="/scratch/" chk=000151519-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 000151519 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 (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| 0.000210 0.000071 0.062773 0.015132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.902924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.4895943061 106 248 106 35 35 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0544 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.321795 0.000000 6.238376 6.273529 0.000000 4.908643 4.300637 2.258633 0.000000 4.983522 5.013860 1.285363 1.389776 0.000000 3.746048 2.832018 3.597653 1.474573 2.446451 0.000000 2.400200 2.478839 4.002253 2.511758 2.717296 1.538580 0.000000 6.245416 5.261073 2.740835 1.471772 2.516487 2.546319 3.887960 0.000000 1.398857 1.251832 5.511356 3.830260 4.226105 2.503160 1.515408 5.048372 0.000000 4.037121 2.730293 4.240265 2.111996 3.185907 1.107493 2.178201 2.798874 2.727491 0.000000 4.028944 2.770333 4.230703 2.112853 3.173664 1.107849 2.178846 2.810059 2.739502 1.772589 0.000000 2.649455 3.172535 3.850264 2.787573 2.647225 2.198962 1.104301 4.189161 2.145703 2.562046 3.108242 0.000000 2.624030 3.193061 3.857043 2.798794 2.649356 2.201003 1.103645 4.205694 2.147574 3.108770 2.558486 1.753369 0.000000 6.504828 5.313734 3.507203 2.127962 3.239851 2.838731 4.254047 1.105278 5.253601 3.178418 2.652040 4.792146 4.471360 0.000000 6.993436 6.242381 2.236266 2.085879 2.562662 3.441881 4.594528 1.102734 5.897197 3.777123 3.776362 4.750695 4.762217 1.806037 0.000000 6.512133 5.312247 3.492954 2.128647 3.233754 2.853270 4.254828 1.105336 5.256211 2.656699 3.219521 4.446393 4.806950 1.799155 1.804939 0.000000 0.995813 2.400324 7.194067 5.739409 5.926969 4.466602 3.270530 7.007583 1.968505 4.624944 4.624187 3.562105 3.546564 7.198930 7.822026 7.205356 0.000000 C4H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0544 AuxInfo=1/0/N:8,7,6,9,5,4,1,2,3/CRV:4.3,5.2,8.1,9.1/rA:17OO1O1NN2CCCC3HHHHHHHH/rB:;;;s3s4;s4;s6;s4;s1s2s7;s6;s6;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;; 3.6798565 0.7177287 0.6074954 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= 2485 NPrTT= 12774 LenC2= 2330 LenP2D= 8488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -491.494366439202 -491.526372936522 -0.032006497320 -491.563637177374 -0.037264240852 -491.033000415779 0.530636761595 -491.715168071410 -0.682167655631 -491.732536413906 -0.017368342495 -491.747239971683 -0.014703557778 -491.750501859545 -0.003261887862 -491.750914039426 -0.000412179880 -491.750925613636 -0.000011574210 -491.750838728070 0.000086885566 -491.750837869006 0.000000859064 -491.750838861567 -0.000000992561 -491.750838870567 -0.000000009000 -491.750838890116 -0.000000019549 -491.750838896682 -0.000000006566 -491.750838896968 -0.000000000286 -491.750838896974 -0.000000000006 -491.750838896975 -0.000000000001 -491.750838897 19 4.896624786148e+02 -2.039430614833e+03 6.145277030152e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17074690. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17066728. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.60D-15 1.85D-09 XBig12= 1.44D+02 7.19D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.60D-15 1.85D-09 XBig12= 1.49D+02 3.92D+00. 51 vectors produced by pass 2 Test12= 4.60D-15 1.85D-09 XBig12= 4.61D-01 1.11D-01. 51 vectors produced by pass 3 Test12= 4.60D-15 1.85D-09 XBig12= 2.21D-04 1.91D-03. 34 vectors produced by pass 4 Test12= 4.60D-15 1.85D-09 XBig12= 1.99D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 4.60D-15 1.85D-09 XBig12= 2.23D-12 2.17D-07. 1 vectors produced by pass 6 Test12= 4.60D-15 1.85D-09 XBig12= 3.63D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 244 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.829 6.228 78.004 0.220 -0.004 42.075 141.837 42.235 183.218 0.676 -0.076 66.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.500S Sat Sep 2 17:11:48 2017 -18.82380 -18.78241 -18.77598 -14.11041 -14.07492 -10.05445 -9.96289 -9.94198 -9.93574 -1.04000 -1.03132 -0.95134 -0.88542 -0.74001 -0.69308 -0.65381 -0.56938 -0.51355 -0.48212 -0.46765 -0.44908 -0.43542 -0.42828 -0.41918 -0.38571 -0.36949 -0.36806 -0.35847 -0.34655 -0.33692 -0.32317 -0.29030 -0.24920 -0.23075 -0.18806 -0.09152 -0.06529 0.02605 0.06047 0.07082 0.08293 0.10665 0.11993 0.13778 0.14263 0.15602 0.15821 0.16815 0.17985 0.20737 0.20827 0.20929 0.22078 0.23096 0.25083 0.25909 0.30420 0.31968 0.32755 0.35785 0.36364 0.40736 0.40925 0.43587 0.46273 0.49102 0.51004 0.55975 0.56699 0.59853 0.61377 0.62918 0.65965 0.66817 0.70273 0.73603 0.76876 0.79173 0.82196 0.85992 0.89113 0.90876 0.92187 0.96428 0.99490 1.00041 1.03871 1.08406 1.09485 1.11181 1.16368 1.20124 1.27351 1.45755 1.56301 1.65149 1.69131 22.38126 22.49498 22.54926 22.61830 31.30228 31.43908 41.43888 41.50840 41.51283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C H H H H H H H H -0.407701 -0.237303 -0.291026 -0.065309 0.061018 -0.305440 -0.492516 -0.624155 0.173479 0.245316 0.243942 0.279583 0.280316 0.240512 0.276438 0.241499 0.381347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N N C C C C -0.026354 -0.237303 -0.291026 -0.065309 0.061018 0.183818 0.067384 0.134294 0.173479 0.00000 6.78945379e-01 9.74755347e-01 1.79556900e-02 8.68286606e+01 6.22832170e+00 7.80041915e+01 2.19923091e-01 -4.18996544e-03 4.20752442e+01 -21.2321 -6.9750 -1.7223 -0.0012 0.0006 0.0006 22.1783 38.3603 85.9456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6909 37.8990 85.9311 89.0814 120.0072 212.7427 222.1078 319.1004 362.0971 372.0722 492.3373 512.5229 568.3411 643.3638 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