Gaussian 09 GINC-KIMIK2027 CBGUSER 000277484 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3378.inp" -scrdir="/scratch/" chk=000277484.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 000277484 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 3 3 6 19 6 7 10 11 9 19 9 14 15 20 12 21 13 22 13 23 24 16 25 17 26 18 27 18 28 29 1.2176 1.2201 1.4837 1.1563 1.4064 1.4835 1.4071 1.4064 1.3487 1.4333 1.47 1.4065 1.4038 1.1025 1.3946 1.0927 1.3926 1.0949 1.4014 1.0921 1.0907 1.3959 1.0889 1.3978 1.0904 1.3997 1.0892 1.3978 1.0898 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 2 6 6 7 3 3 5 5 5 9 9 9 14 7 7 8 5 5 12 6 6 13 10 10 13 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 6 6 7 10 10 5 11 11 9 19 19 14 15 15 8 20 20 12 21 21 13 22 22 13 23 23 12 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 124.9498 117.1076 117.9221 123.3817 118.2931 118.3051 122.3035 116.6697 121.0219 122.8565 114.044 123.0563 118.8793 121.3316 119.7749 125.4604 119.8339 114.7053 120.7705 119.2775 119.9517 119.7327 119.6877 120.5783 120.3271 119.8319 119.8399 119.839 120.0287 120.1311 119.9383 120.1399 119.9204 119.9296 120.1789 119.889 120.1744 119.8899 119.9355 120.2034 119.7221 120.0743 119.9733 119.985 120.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 4 4 19 19 7 7 15 15 -1 -2 180.6629 estimate D2E/DX2|estimate D2E/DX2 179.9079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1 1 2 2 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 5 5 19 19 14 14 15 15 9 9 15 15 9 9 14 14 5 5 21 21 6 6 22 22 10 10 23 23 8 8 25 25 8 8 26 26 14 14 27 27 15 15 28 28 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 11 5 11 3 11 3 11 9 19 9 19 12 21 12 21 13 22 13 22 8 20 8 20 7 20 7 20 16 25 16 25 17 26 17 26 13 23 13 23 12 24 12 24 11 24 11 24 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 137.0399 -42.167 -44.5212 136.2719 -1.8703 177.3027 179.7899 -1.0371 64.1503 -118.1735 -117.5101 60.166 -0.0557 179.7402 -178.4811 1.3148 -179.3083 1.0912 1.4739 -178.1266 178.3477 -1.9169 0.8799 -179.3847 -132.1272 48.1255 49.2461 -130.5012 -179.554 0.869 -0.9054 179.5176 179.0619 -0.3574 0.4474 -178.972 0.7134 -179.6646 -179.0811 0.5409 -0.7989 179.604 178.798 -0.7991 -0.2803 179.3164 -179.9023 -0.3056 0.719 -179.4623 -179.703 0.1157 0.1984 -179.9628 179.6194 -0.5417 -0.0725 179.8275 -179.8911 0.0088 -0.3884 179.7118 179.7734 -0.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8026 LenP2D= 26577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.27D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00458 0.00789 0.01669 0.01790 0.01807 0.01909 0.01993 0.02025 0.02059 0.02069 0.02080 0.02093 0.02095 0.02103 0.02110 0.02116 0.02117 0.02121 0.02122 0.02130 0.02142 0.02687 0.03087 0.08170 0.09220 0.10523 0.15818 0.15939 0.15991 0.16000 0.16000 0.16001 0.16002 0.16008 0.16046 0.16079 0.20545 0.21880 0.21995 0.22043 0.22137 0.23253 0.23500 0.23819 0.24694 0.25016 0.25054 0.25384 0.31059 0.33364 0.33491 0.34290 0.34497 0.34523 0.34603 0.34746 0.34841 0.34907 0.34920 0.34937 0.35352 0.38887 0.40370 0.41124 0.41346 0.41504 0.43840 0.44680 0.44966 0.45230 0.45560 0.45834 0.46287 0.48256 0.49782 0.63205 0.66367 0.72800 0.96012 1.26088 RFO step: Lambda=-1.35032663D-08. 1 2 0.00046854 0.00000009 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.44030 2.44035 2.80418 2.26537 2.69849 2.84454 2.69171 2.67477 2.61306 2.71929 2.77151 2.70065 2.69872 2.06884 2.66064 2.06942 2.65567 2.06641 2.67370 2.06867 2.06775 2.66039 2.07258 2.66125 2.06397 2.67335 2.06946 2.67563 2.06977 2.07029 2.16037 2.04474 2.07767 2.21245 2.02372 2.04378 2.14973 1.99903 2.13335 2.15604 1.97371 2.15010 2.02864 2.19299 2.06155 2.29170 2.00293 1.98851 2.13601 2.06124 2.08594 2.09495 2.07085 2.11734 2.09598 2.08761 2.09957 2.08133 2.09497 2.10678 2.11704 2.07650 2.08960 2.10196 2.10511 2.07612 2.09147 2.09411 2.09760 2.10614 2.08465 2.09240 2.08820 2.09792 2.09706 3.18725 3.14197 2.40569 -0.68697 -0.76496 2.42556 -0.02278 3.06619 -3.07499 0.01398 1.05940 -2.16743 -2.17247 0.88388 -0.04141 3.10239 -3.10259 0.04121 3.11732 -0.01421 0.02414 -3.10739 3.08475 -0.04530 0.03688 -3.09317 3.14136 -0.01169 0.00423 3.13436 -3.13945 -0.00829 -0.00197 3.12919 3.13996 -0.00172 0.00291 -3.13877 0.03080 -3.11929 -3.11303 0.02007 -0.03579 3.12154 3.09547 -0.03039 0.00922 3.13497 -3.12382 0.00193 -0.00047 3.13786 -3.13155 0.00678 -0.00144 -3.14137 3.14024 0.00031 0.00201 3.14101 -3.13631 0.00269 -0.00107 -3.14007 3.13886 -0.00015 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00006 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00003 0.00025 0.00023 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00011 0.00003 0.00014 0.00003 0.00005 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00012 -0.00009 0.00010 0.00007 0.00006 0.00003 -0.00005 -0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00004 0.00003 0.00006 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00013 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00010 0.00000 0.00038 0.00052 0.00038 0.00051 -0.00003 -0.00017 0.00003 -0.00011 0.00033 0.00028 0.00027 0.00022 0.00004 0.00001 0.00009 0.00007 -0.00004 -0.00008 0.00010 0.00005 -0.00011 -0.00014 -0.00005 -0.00009 0.00026 0.00029 0.00038 0.00041 -0.00004 0.00004 -0.00015 -0.00007 0.00002 0.00004 0.00014 0.00016 0.00005 -0.00004 0.00008 -0.00001 0.00000 -0.00003 0.00005 0.00002 -0.00007 -0.00004 0.00002 0.00005 0.00007 0.00008 -0.00001 0.00000 -0.00005 -0.00004 -0.00007 -0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00005 0.00003 -0.00015 0.00002 0.00004 0.00007 -0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00002 -0.00003 -0.00003 0.00005 -0.00003 0.00007 0.00003 -0.00010 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00010 0.00000 0.00043 0.00055 0.00063 0.00074 -0.00003 -0.00014 0.00000 -0.00011 0.00032 0.00039 0.00030 0.00036 0.00006 0.00006 0.00009 0.00009 -0.00003 -0.00008 0.00007 0.00003 -0.00010 -0.00011 -0.00017 -0.00018 0.00036 0.00037 0.00044 0.00044 -0.00009 -0.00004 -0.00016 -0.00011 0.00006 0.00005 0.00014 0.00013 0.00003 -0.00004 0.00003 -0.00004 0.00002 0.00001 0.00007 0.00006 -0.00007 -0.00006 -0.00001 0.00000 0.00008 0.00006 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00005 0.00005 -0.00005 -0.00005 -0.00006 -0.00006 2.44035 2.44038 2.80404 2.26539 2.69853 2.84461 2.69168 2.67481 2.61306 2.71928 2.77149 2.70068 2.69876 2.06885 2.66066 2.06942 2.65565 2.06643 2.67372 2.06868 2.06775 2.66040 2.07259 2.66124 2.06398 2.67335 2.06947 2.67566 2.06977 2.07029 2.16044 2.04472 2.07764 2.21242 2.02377 2.04376 2.14980 1.99906 2.13324 2.15604 1.97371 2.15011 2.02866 2.19300 2.06152 2.29169 2.00293 1.98851 2.13602 2.06123 2.08593 2.09503 2.07078 2.11733 2.09595 2.08762 2.09959 2.08132 2.09496 2.10680 2.11707 2.07648 2.08959 2.10198 2.10508 2.07612 2.09147 2.09412 2.09760 2.10614 2.08468 2.09237 2.08820 2.09794 2.09705 3.18716 3.14197 2.40613 -0.68642 -0.76433 2.42630 -0.02281 3.06605 -3.07499 0.01386 1.05972 -2.16705 -2.17218 0.88424 -0.04134 3.10245 -3.10250 0.04130 3.11729 -0.01429 0.02422 -3.10736 3.08465 -0.04541 0.03671 -3.09335 -3.14146 -0.01133 0.00467 3.13481 -3.13954 -0.00833 -0.00213 3.12908 3.14002 -0.00167 0.00305 -3.13864 0.03082 -3.11933 -3.11300 0.02003 -0.03576 3.12155 3.09554 -0.03033 0.00915 3.13491 -3.12383 0.00193 -0.00040 3.13792 -3.13153 0.00679 -0.00147 -3.14140 3.14022 0.00029 0.00204 3.14105 -3.13627 0.00274 -0.00112 -3.14013 3.13880 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001866 0.000469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.010525e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 3 3 6 19 6 7 10 11 9 19 9 14 15 20 12 21 13 22 13 23 24 16 25 17 26 18 27 18 28 29 1.2914 1.2914 1.4839 1.1988 1.428 1.5053 1.4244 1.4154 1.3828 1.439 1.4666 1.4291 1.4281 1.0948 1.408 1.0951 1.4053 1.0935 1.4149 1.0947 1.0942 1.4078 1.0968 1.4083 1.0922 1.4147 1.0951 1.4159 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 2 6 6 7 3 3 5 5 5 9 9 9 14 7 7 8 5 5 12 6 6 13 10 10 13 11 11 12 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 6 6 7 10 10 5 11 11 9 19 19 14 15 15 8 20 20 12 21 21 13 22 22 13 23 23 12 24 24 16 25 25 17 26 26 18 27 27 18 28 28 17 29 29 123.7803 117.1551 119.042 126.764 115.9506 117.1002 123.1707 114.5359 122.2317 123.5321 113.0852 123.1919 116.2323 125.649 118.1183 131.3048 114.7593 113.9331 122.3842 118.1001 119.5156 120.0321 118.6507 121.3146 120.0908 119.6111 120.2963 119.2512 120.0332 120.7094 121.2976 118.9747 119.725 120.4336 120.6136 118.9528 119.8324 119.9839 120.1834 120.6727 119.4418 119.8855 119.6452 120.202 120.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 4 19 7 15 -1 182.6162 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 1 2 2 7 7 10 10 6 6 10 10 6 6 7 7 3 3 5 5 5 5 19 19 14 14 15 15 9 9 15 15 9 9 14 14 5 5 21 21 6 6 22 22 10 10 23 23 8 8 25 25 8 8 26 26 14 14 27 27 15 15 28 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 11 5 11 3 11 3 11 9 19 9 19 12 21 12 21 13 22 13 22 8 20 8 20 7 20 7 20 16 25 16 25 17 26 17 26 13 23 13 23 12 24 12 24 11 24 11 24 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 137.836 -39.3605 -43.8291 138.9744 -1.3051 175.6798 -176.1841 0.8007 60.699 -124.1848 -124.4736 50.6426 -2.3724 177.754 -177.7652 2.3613 178.6092 -0.8143 1.3834 -178.0402 176.7432 -2.5955 2.1132 -177.2256 -180.0131 -0.67 0.2426 179.5856 -179.8773 -0.4752 -0.1129 179.2892 179.9066 -0.0984 0.1667 -179.8384 1.7645 -178.722 -178.3637 1.1498 -2.0504 178.8512 177.3575 -1.741 0.5283 179.6205 -178.9818 0.1103 -0.027 179.7859 -179.4247 0.3882 -0.0822 -179.9871 179.9228 0.0179 0.1151 179.9668 -179.6975 0.1542 -0.0611 -179.9129 179.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.161760 0.000000 1.217632 1.220052 0.000000 5.668575 5.134961 5.006982 0.000000 3.501245 2.936856 2.531757 3.464201 0.000000 2.308808 2.320649 1.483748 4.530007 1.406398 0.000000 4.043696 2.932050 3.015854 2.589580 1.483459 2.544497 0.000000 5.492628 3.690068 4.477149 3.751672 3.873910 4.639986 2.506008 0.000000 4.400306 2.668375 3.278008 3.516400 2.488098 3.230581 1.348708 1.469953 0.000000 4.657042 4.288884 3.798809 3.798149 1.407091 2.415330 2.481949 4.816577 3.524640 0.000000 2.804112 3.451964 2.460237 5.591697 2.448408 1.406410 3.828455 6.005821 4.565767 2.798441 0.000000 4.921067 4.981674 4.269693 5.014348 2.435674 2.787447 3.774294 6.127343 4.761678 1.394561 2.417682 0.000000 4.161277 4.648408 3.749839 5.795841 2.822064 2.420761 4.304237 6.635574 5.189173 2.425317 1.392610 1.401354 0.000000 6.654933 4.672986 5.575278 4.856037 4.867944 5.676272 3.624018 1.406510 2.477115 5.630278 6.970068 6.913443 7.503277 0.000000 5.698472 4.193817 4.894002 3.540203 4.569402 5.248303 3.133553 1.403782 2.505467 5.583625 6.650148 6.906164 7.366656 2.431020 0.000000 7.784388 5.828650 6.776561 5.597690 6.170618 6.982828 4.835503 2.426206 3.761291 6.923814 8.309196 8.241367 8.862451 1.395895 2.800345 0.000000 6.985865 5.451124 6.229130 4.515012 5.941525 6.641923 4.484118 2.425388 3.781144 6.890228 8.044928 8.239119 8.750044 2.799694 1.397807 2.422426 0.000000 7.929752 6.158788 7.057257 5.455250 6.625998 7.398256 5.185468 2.801435 4.271090 7.473597 8.783152 8.831551 9.418569 2.423189 2.423581 1.399709 1.397843 0.000000 4.841972 4.095008 4.036075 1.156346 2.446944 3.551992 1.433278 2.983346 2.445841 3.018740 4.715677 4.321381 5.026589 4.148564 3.101447 5.104771 4.305763 5.171569 0.000000 4.248217 2.273025 3.066257 4.556247 2.717774 3.127231 2.124651 2.175106 1.102540 3.759722 4.349761 4.805224 5.052400 2.772295 3.328733 4.115154 4.507026 4.823025 3.439859 0.000000 5.598830 5.023219 4.688449 3.475176 2.162805 3.406568 2.668444 4.743680 3.667157 1.092700 3.891076 2.158797 3.414663 5.428666 5.512927 6.638959 6.713160 7.204185 2.870179 4.074527 0.000000 2.573688 3.687087 2.641447 6.477188 3.434570 2.168407 4.709425 6.730064 5.325416 3.893094 1.094865 3.415120 2.165500 7.708338 7.310762 9.027950 8.692486 9.466112 5.613801 5.005380 4.985663 0.000000 5.988719 6.054477 5.361672 5.585367 3.422502 3.879561 4.638554 6.930167 5.628704 2.157041 3.406284 1.092125 2.163232 7.621762 7.733521 8.922673 9.022557 9.555440 5.028158 5.702062 2.483415 4.317079 0.000000 4.853612 5.560785 4.615862 6.794869 3.912711 3.411386 5.394656 7.715464 6.262798 3.412913 2.156175 2.165132 1.090662 8.555041 8.452418 9.923308 9.837792 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22.76289 22.78495 31.31553 31.50199 41.46865 41.57465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13261 0.85891 0.98410 0.90789 1.15759 1.06313 1.12500 0.33186 0.24311 0.35514 1.13260 0.85890 0.98256 0.91283 0.96052 1.37818 1.01245 0.19251 0.42970 0.30570 1.15949 0.83055 0.89749 0.57906 0.98037 1.01557 0.98916 0.12824 0.15596 0.24718 1.16035 0.82965 0.94702 0.74358 0.83441 0.83075 1.07904 0.19676 0.21278 0.14679 1.17432 0.81376 0.75355 0.45185 0.90545 0.89322 0.81800 -0.10939 -0.06836 0.15002 1.17433 0.81375 0.76119 0.40621 0.92922 0.80443 0.85583 -0.09589 0.01436 0.16040 1.17422 0.81398 0.74589 0.38167 0.91678 0.86462 0.87732 -0.13194 0.24754 -0.11039 1.17432 0.81392 0.75655 0.40906 0.90604 0.86293 0.85740 -0.14492 -0.02773 0.00439 1.17444 0.81377 0.76250 0.57584 0.92466 0.70302 0.96114 0.03193 0.20848 0.18478 1.17436 0.81396 0.75500 0.55006 0.92896 0.89390 0.80309 0.07676 0.14025 0.21467 1.17436 0.81400 0.75529 0.54996 0.90594 0.92292 0.79694 0.07735 0.12902 0.21672 1.17440 0.81409 0.75880 0.52328 0.92008 0.91348 0.78120 0.00731 0.13872 0.19213 1.17438 0.81412 0.75631 0.52966 0.94634 0.88819 0.78811 0.14106 0.00192 0.17660 1.17436 0.81402 0.75341 0.54112 0.92739 0.85654 0.84283 0.05035 0.21247 0.22026 1.17437 0.81395 0.75533 0.54910 0.93818 0.85611 0.82883 0.10483 0.17818 0.18305 1.17438 0.81412 0.75571 0.51450 0.92998 0.85275 0.83938 0.04978 0.14187 0.15953 1.17439 0.81411 0.75658 0.51340 0.92403 0.85711 0.84025 -0.00387 0.17009 0.18732 1.17440 0.81413 0.75737 0.52296 0.94771 0.84054 0.82865 0.14511 0.08447 0.11827 1.17453 0.81347 0.77905 0.33228 0.80785 0.80694 0.95473 0.23953 0.20477 0.16921 0.50646 0.21522 0.51371 0.22161 0.50885 0.22063 0.51559 0.24024 0.51559 0.23711 0.51911 0.23555 0.51663 0.22468 0.51868 0.24717 0.51781 0.24469 0.51843 0.24452 1.1701 3.5639 2.4453 4.4777 -81.4405 -109.8942 -120.0660 9.9625 -1.3942 6.9725 22.3597 -6.0939 -16.2658 9.9625 -1.3942 6.9725 12.3553 22.7932 2.2031 -3.3397 24.9202 1.8710 6.9573 -4.1586 -30.9657 -23.7146 -4582.0626 -1039.3218 -1007.5077 43.9353 9.0468 21.3222 130.1496 -67.5295 147.5950 -1058.9335 -1071.8598 -311.9093 86.6224 -49.2052 -44.5341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278089 0.000000 1.291354 1.291379 0.000000 6.004383 5.419734 5.248200 0.000000 3.596328 3.020031 2.561224 3.490111 0.000000 2.370388 2.393778 1.483909 4.649182 1.427981 0.000000 4.242377 3.085510 3.141145 2.637086 1.505265 2.622591 0.000000 5.762069 3.837641 4.654007 3.987921 3.959287 4.763010 2.596202 0.000000 4.614372 2.812932 3.418615 3.603396 2.545089 3.332371 1.382772 1.466621 0.000000 4.707282 4.394033 3.815190 3.675507 1.424393 2.418299 2.499638 4.933901 3.620180 0.000000 2.787765 3.522557 2.439228 5.667202 2.489692 1.415429 3.908590 6.138160 4.686196 2.807495 0.000000 4.944617 5.097307 4.284469 4.902598 2.481826 2.805438 3.820601 6.260436 4.883944 1.407950 2.433086 0.000000 4.153828 4.748872 3.750523 5.786382 2.880538 2.443241 4.381128 6.779741 5.325367 2.445744 1.405321 1.414859 0.000000 6.342636 4.174198 5.246083 5.416775 4.975079 5.565601 3.801562 1.429121 2.458914 5.999742 6.899544 7.240355 7.636625 0.000000 6.645029 4.973799 5.641629 3.533007 4.713341 5.675308 3.213973 1.428103 2.575240 5.523806 7.048264 6.918422 7.588731 2.450637 0.000000 7.591097 5.454166 6.560435 6.257406 6.315371 6.943087 5.045354 2.472790 3.772520 7.297219 8.293045 8.577884 9.025345 1.407820 2.834083 0.000000 7.842574 6.083344 6.877212 4.719230 6.107654 7.027957 4.614112 2.461741 3.842688 6.908180 8.414337 8.305382 8.982322 2.815365 1.408271 2.446940 0.000000 8.268621 6.294553 7.281573 5.970449 6.799758 7.583582 5.378392 2.853983 4.316997 7.693726 8.971706 9.053252 9.631234 2.442287 2.454039 1.414674 1.415883 0.000000 5.122418 4.316415 4.226474 1.198783 2.456648 3.648757 1.438985 3.140561 2.482204 2.936120 4.789657 4.270533 5.051079 4.543495 3.097844 5.560113 4.453643 5.527062 0.000000 4.332973 2.289299 3.077413 4.597676 2.685942 3.118864 2.092516 2.156907 1.094785 3.811446 4.383591 4.886686 5.126082 2.557977 3.492114 3.965577 4.617228 4.813650 3.426630 0.000000 5.659245 5.135126 4.713807 3.230397 2.167379 3.411780 2.652830 4.853664 3.746813 1.095091 3.902238 2.168121 3.434790 5.997398 5.234887 7.192167 6.566816 7.441162 2.697782 4.139105 0.000000 2.489870 3.713973 2.585618 6.579156 3.463241 2.164112 4.782121 6.845940 5.430061 3.900052 1.093496 3.435526 2.183583 7.493301 7.812603 8.875600 9.144049 9.624997 5.701559 5.019219 4.994495 0.000000 6.008285 6.175183 5.378956 5.396128 3.463419 3.900047 4.668277 7.054070 5.744162 2.168825 3.428831 1.094696 2.182401 8.056801 7.619939 9.357486 8.981836 9.774895 4.931228 5.795943 2.488432 4.349679 0.000000 4.820133 5.654415 4.609763 6.779893 3.974719 3.435555 5.475008 7.861377 6.403443 3.441094 2.170591 2.186399 1.094206 8.681999 8.681891 10.077379 10.075006 10.712460 6.106249 6.150914 4.342811 2.521499 2.525900 0.000000 6.012368 3.746326 4.904213 6.031001 4.913058 5.296944 4.008304 2.182626 2.632890 5.976997 6.543830 7.089996 7.340337 1.096763 3.443710 2.171644 3.912092 3.435382 5.023559 2.251894 6.123145 7.049024 7.942454 8.335012 0.000000 6.598482 5.227142 5.661910 2.561209 4.463460 5.532601 2.990295 2.195683 2.850223 5.127215 6.852145 6.523823 7.283177 3.450505 1.092207 3.926069 2.159935 3.434512 2.403157 3.911149 4.746723 7.672594 7.163523 8.366204 4.360064 0.000000 8.189382 5.994945 7.184834 7.331916 7.140452 7.658183 5.965236 3.461820 4.631933 8.143543 8.966943 9.369727 9.743699 2.173063 3.929186 1.095113 3.441734 2.181373 6.591091 4.622891 8.088238 9.480065 10.160821 10.766774 2.498937 5.021168 0.000000 8.605028 6.992596 7.697856 4.877993 6.816190 7.799164 5.312824 3.450217 4.736775 7.520653 9.170280 8.927161 9.677432 3.910639 2.167763 3.439684 1.095275 2.179394 4.878058 5.598735 7.084096 9.927921 9.543595 10.767521 5.007358 2.475367 4.347896 0.000000 9.284390 7.315425 8.330191 6.893420 7.892408 8.672180 6.462416 3.949526 5.412275 8.768652 10.062626 10.134042 10.726142 3.436410 3.444764 2.181933 2.182494 1.095551 6.541743 5.883698 8.479149 10.702602 10.837078 11.807301 4.341771 4.333521 2.516382 2.511926 0.000000 0.7138208 0.2171783 0.1864854 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7957 LenP2D= 26249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.70D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 206 206 206 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.940211289345 -835.506326172504 0.433885116840 -832.198260864571 3.308065307933 -835.957046748551 -3.758785883980 -836.262554207412 -0.305507458861 -836.300744319872 -0.038190112460 -836.302560567606 -0.001816247735 -836.316589318097 -0.014028750490 -836.317352854210 -0.000763536114 -836.317518953373 -0.000166099162 -836.317562504537 -0.000043551164 -836.317568337570 -0.000005833033 -836.317571706255 -0.000003368685 -836.317586621904 -0.000014915649 -836.317586303965 0.000000317939 -836.317586736359 -0.000000432394 -836.317586876012 -0.000000139652 -836.317586976317 -0.000000100305 -836.317586981451 -0.000000005135 -836.317586981752 -0.000000000301 -836.317586981781 -0.000000000029 -836.317586981834 -0.000000000053 -836.317586982 22 8.334277326371e+02 -4.489322746565e+03 1.549195698575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60366883e-01 1.40214384e+00 9.62062761e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.054926159 -0.080372045 -0.018148961 -0.081005681 0.001526682 0.050123990 0.027225638 0.064165376 -0.026527138 -0.019656605 0.000979115 -0.089534469 -0.008027798 -0.000946343 0.002849627 0.009637429 0.005965131 0.000301503 0.012254578 -0.001178187 -0.012213181 0.010854968 0.001650421 0.001685911 -0.018292570 -0.000313294 0.020674867 -0.002113347 0.003898204 -0.004784982 0.002749678 -0.012909110 0.005835206 0.005820186 0.011034295 -0.003979448 0.010326133 0.002663683 0.001021442 -0.000041757 0.002321713 0.006420417 0.002091000 -0.005112813 -0.007656946 -0.006160851 0.007030012 0.005703391 -0.002096749 -0.007799576 -0.007401892 -0.010994503 -0.000673507 -0.001133780 0.014944608 0.000995963 0.082628015 0.001109729 0.005347160 -0.006696793 -0.001502607 -0.000089742 -0.001045032 -0.001168621 -0.000524971 -0.000203669 0.000586682 0.001768841 -0.000533299 0.002490031 0.000048100 0.000730735 0.002480878 0.003036934 0.003100191 0.001969242 -0.001824654 -0.000951297 -0.002659385 0.002588357 0.002214262 -0.001384861 -0.002727752 -0.002157189 -0.004361604 -0.000547993 -0.000321478 0.089534469 0.022101977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.343847572615 -836.343856645617 -0.000009073002 -836.343854670466 0.000001975151 -836.343856737085 -0.000002066619 -836.343856784545 -0.000000047459 -836.343856810504 -0.000000025959 -836.343856812923 -0.000000002419 -836.343856813128 -0.000000000205 -836.343856813132 -0.000000000004 -836.343856813 9 8.322373186845e+02 -4.435853942105e+03 1.523233934926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810853 -18.809429 -14.219348 -14.025638 -9.991070 -9.971298 -9.967580 -9.960579 -9.947616 -9.946799 -9.943682 -9.942703 -9.942040 -9.939006 -9.925988 -9.925546 -9.922889 -9.922038 -9.921622 -1.118876 -0.962929 -0.850334 -0.830564 -0.799379 -0.767258 -0.751069 -0.721525 -0.692845 -0.685963 -0.650730 -0.614479 -0.588677 -0.563890 -0.554869 -0.544077 -0.511693 -0.491852 -0.480404 -0.471018 -0.460870 -0.444962 -0.442273 -0.429535 -0.423434 -0.414774 -0.397222 -0.390165 -0.373103 -0.371073 -0.358749 -0.355048 -0.346911 -0.335612 -0.331201 -0.320360 -0.311430 -0.297015 -0.287679 -0.276182 -0.274787 -0.267720 -0.260482 -0.243571 -0.241501 -0.219222 -0.142280 -0.113533 -0.073111 -0.069033 -0.053212 -0.026817 -0.023077 0.044523 0.046694 0.059492 0.083189 0.090408 0.094484 0.097858 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1.723330 22.234165 22.381276 22.473327 22.525421 22.540099 22.540693 22.576179 22.610949 22.627001 22.648668 22.661870 22.674638 22.737682 22.750796 22.762123 31.322348 31.489375 41.447535 41.532077 29.116465 29.116776 22.046999 22.047765 15.953975 15.954558 15.954793 15.946843 15.954006 15.953464 15.955351 15.955579 15.954196 15.954728 15.955928 15.954379 15.955512 15.954943 15.954450 2.496888 2.824490 2.098899 1.666760 1.512248 1.607309 1.828639 1.601678 1.611047 1.702266 1.930368 1.619886 1.481026 1.461352 1.641242 1.658306 1.758351 1.460028 1.619172 1.487956 2.109077 1.372689 1.513158 1.731290 1.366637 1.281181 1.368329 1.207927 1.378212 1.197071 1.225774 1.153642 1.415849 1.188547 1.397962 1.439944 1.888221 1.532992 1.493727 2.013865 1.673943 1.740649 1.819616 1.147414 2.286815 1.465509 2.581990 1.494210 1.494083 1.714514 1.383026 1.580568 1.853646 2.189886 2.387978 1.834079 1.446254 1.524666 1.649276 1.737833 1.282367 1.414557 1.345438 1.247292 1.181841 1.533995 1.437047 1.436702 1.808833 1.959009 1.974731 1.391747 1.830989 1.251999 1.307005 1.495892 1.631074 1.468032 1.474809 1.537916 1.377170 1.333500 1.354045 1.390167 1.625237 1.582459 1.433547 1.592640 1.522500 2.001510 1.770770 1.763815 1.774443 1.507452 1.626212 1.784816 1.625182 1.596754 1.902480 1.498795 1.801778 1.768191 1.576060 1.985148 1.701209 2.188510 2.236057 2.066813 1.989728 1.774036 1.881719 1.805711 1.932140 1.831873 1.830775 2.142045 2.123363 1.959566 2.082802 2.558154 2.422592 2.188095 2.085699 3.308696 2.025417 2.253431 2.672350 2.295640 1.995269 2.291488 2.222992 2.249516 2.267440 2.029399 2.184082 2.507493 2.420452 2.516418 2.404765 2.426197 3.838364 2.545473 2.643853 2.956141 2.935379 2.804337 2.758178 2.837929 2.800171 2.912681 2.991819 2.923650 3.154363 3.012337 2.969786 3.000552 2.634502 2.669295 2.880560 2.936426 2.694332 2.812993 2.823054 2.779808 3.207256 3.173339 3.787787 3.005369 3.070452 2.975820 4.946156 5.278528 57.412482 57.406164 57.409101 57.409926 57.405336 57.405707 57.403842 57.403312 57.396865 57.390121 57.404315 57.397561 57.382542 57.400566 57.379430 80.067220 80.059131 105.851202 105.839426 8.322373186845D+02 PT4195.500S 2018-03-20T14:43:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.159332 -0.165962 0.016920 0.018888 0.217584 0.176151 0.220291 0.388064 -0.340566 -0.351020 -0.342519 -0.223497 -0.216700 -0.392749 -0.381923 -0.231997 -0.233391 -0.233606 -0.282371 0.278318 0.264681 0.270521 0.244176 0.247305 0.245342 0.258689 0.234142 0.237505 0.237055 0.00000 -9.97130 -9.96758 -9.96058 -9.94762 -9.94680 -9.94368 -9.94270 -9.94204 -9.93901 -9.92599 -9.92555 -9.92289 -9.92204 -9.92162 -1.11888 -0.96293 -0.85033 -0.83056 -0.79938 -0.76726 -0.75107 -0.72152 -0.69284 -0.68596 -0.65073 -0.61448 -0.58868 -0.56389 -0.55487 -0.54408 -0.51169 -0.49185 -0.48040 -0.47102 -0.46087 -0.44496 -0.44227 -0.42954 -0.42343 -0.41477 -0.39722 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187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81085 -18.80943 -14.21935 -14.02564 -9.99107 -9.97130 -9.96758 -9.96058 -9.94762 -9.94680 -9.94368 -9.94270 -9.94204 -9.93901 -9.92599 -9.92555 -9.92289 -9.92204 -9.92162 -1.11888 -0.96293 -0.85033 -0.83056 -0.79938 -0.76726 -0.75107 -0.72152 -0.69284 -0.68596 -0.65073 -0.61448 -0.58868 -0.56389 -0.55487 -0.54408 -0.51169 -0.49185 -0.48040 -0.47102 -0.46087 -0.44496 -0.44227 -0.42954 -0.42343 -0.41477 -0.39722 -0.39016 -0.37310 -0.37107 -0.35875 -0.35505 -0.34691 -0.33561 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0.86151 0.86375 -0.13148 0.22819 -0.10710 1.17436 0.81393 0.75583 0.42128 0.89863 0.78779 0.91955 -0.12027 0.19479 -0.29187 1.17446 0.81375 0.76315 0.59347 0.91857 0.70635 0.95257 -0.00215 0.22024 0.17637 1.17439 0.81397 0.75486 0.56663 0.91707 0.83769 0.85454 0.06895 0.15935 0.19622 1.17439 0.81401 0.75636 0.56179 0.89376 0.86693 0.85260 0.07494 0.15148 0.19243 1.17443 0.81411 0.75898 0.53555 0.90907 0.85433 0.83617 0.02797 0.17004 0.14805 1.17441 0.81414 0.75605 0.54483 0.93725 0.84181 0.82833 0.14347 0.08175 0.10025 1.17442 0.81399 0.75599 0.56151 0.92940 0.74725 0.92366 0.08280 0.24202 0.16269 1.17439 0.81395 0.75462 0.57721 0.92928 0.74408 0.93572 0.04215 0.22402 0.13645 1.17440 0.81413 0.75409 0.53985 0.92155 0.75851 0.92907 0.03305 0.23071 0.08692 1.17441 0.81410 0.75535 0.53409 0.92053 0.75542 0.93012 0.02402 0.23844 0.10265 1.17444 0.81413 0.75870 0.54029 0.94330 0.74173 0.90773 0.14629 0.22748 -0.02491 1.17460 0.81348 0.78376 0.37742 0.78104 0.79720 0.94642 0.26414 0.21288 0.14160 0.51098 0.23720 0.51253 0.22687 0.50809 0.21755 0.51386 0.24292 0.51357 0.24003 0.51529 0.24830 0.51357 0.23010 0.51534 0.25029 0.51500 0.24960 0.51510 0.24896 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.188276 -0.196290 0.007244 -0.022379 0.228717 0.221741 0.217267 0.445981 -0.316787 -0.343675 -0.338682 -0.228706 -0.222281 -0.393726 -0.331866 -0.242276 -0.249148 -0.229190 -0.292532 0.251824 0.260603 0.274367 0.243221 0.246398 0.236415 0.256326 0.234375 0.235399 0.235936 0.00000 4.00976615e-02 1.64660351e+00 5.40009632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1019 4.1852 1.3726 4.4057 -77.5871 -115.5741 -118.2946 11.5435 -3.0302 3.3526 26.2315 -11.7555 -14.4760 11.5435 -3.0302 3.3526 -11.3169 8.0509 -10.1708 8.8869 27.3173 -7.6139 -17.6391 15.7459 -43.0306 -7.3178 -4751.5802 -728.1991 -1459.7345 98.3230 -57.6609 -46.2889 179.0830 -115.4922 186.2404 -1147.5786 -1086.8824 -359.2842 66.3149 -83.2966 -18.9831 0 -836.3438568 8.916E-9 1.415E-5 19.5024871,-8.7399282,-10.7625589,8.5822749,-2.2529092,2.4925863 C01 [X(C15H10N2O2)] 0.0400977 1.6466035 0.5400096 @ 0.000018726 -0.000016033 -0.000005239 -0.000012947 0.000006891 -0.000005697 0.000007768 0.000035250 -0.000008489 -0.000006720 0.000003095 -0.000016850 0.000028690 0.000020183 -0.000011404 -0.000041956 -0.000058788 0.000045198 -0.000005403 0.000007598 0.000003032 0.000033013 0.000014511 -0.000009741 -0.000011244 0.000002626 -0.000000508 -0.000010597 -0.000010884 0.000007643 0.000011332 0.000022429 -0.000027271 0.000003066 0.000012311 -0.000004316 0.000005006 -0.000019380 0.000017402 -0.000016042 -0.000003447 0.000003503 -0.000020375 -0.000004981 -0.000003935 0.000001236 0.000005225 0.000001279 0.000013514 0.000004886 -0.000010734 -0.000008870 0.000002218 0.000004027 0.000009566 -0.000011104 0.000014343 -0.000000065 -0.000006235 0.000001695 0.000001413 0.000000108 0.000002880 -0.000001140 -0.000008262 0.000008703 0.000001721 -0.000003573 0.000001930 0.000000391 -0.000006455 0.000005336 0.000001133 0.000000003 0.000000590 0.000004114 0.000000446 -0.000002490 -0.000001483 0.000002838 -0.000002056 -0.000002580 0.000003782 -0.000002368 -0.000001265 0.000004745 -0.000006463 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000277484 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4251.inp" -scrdir="/scratch/" chk=000277484-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 000277484 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000038 0.025639 0.005959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.0387989371 210 496 210 65 65 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278089 0.000000 1.291354 1.291380 0.000000 6.004383 5.419734 5.248200 0.000000 3.596328 3.020032 2.561224 3.490110 0.000000 2.370388 2.393778 1.483909 4.649181 1.427981 0.000000 4.242377 3.085511 3.141145 2.637087 1.505264 2.622590 0.000000 5.762069 3.837641 4.654007 3.987921 3.959287 4.763010 2.596202 0.000000 4.614371 2.812931 3.418615 3.603396 2.545088 3.332370 1.382772 1.466621 0.000000 4.707282 4.394033 3.815190 3.675507 1.424393 2.418299 2.499637 4.933900 3.620180 0.000000 2.787765 3.522558 2.439228 5.667201 2.489692 1.415429 3.908590 6.138160 4.686195 2.807494 0.000000 4.944617 5.097308 4.284469 4.902598 2.481826 2.805438 3.820601 6.260436 4.883944 1.407950 2.433086 0.000000 4.153828 4.748873 3.750522 5.786382 2.880538 2.443241 4.381128 6.779740 5.325367 2.445744 1.405321 1.414859 0.000000 6.342636 4.174197 5.246083 5.416775 4.975079 5.565601 3.801562 1.429122 2.458915 5.999742 6.899544 7.240355 7.636625 0.000000 6.645029 4.973800 5.641630 3.533007 4.713341 5.675309 3.213974 1.428104 2.575241 5.523807 7.048264 6.918422 7.588732 2.450638 0.000000 7.591096 5.454166 6.560435 6.257406 6.315370 6.943087 5.045354 2.472790 3.772520 7.297219 8.293045 8.577884 9.025345 1.407820 2.834083 0.000000 7.842574 6.083344 6.877213 4.719231 6.107655 7.027957 4.614113 2.461742 3.842689 6.908181 8.414338 8.305383 8.982323 2.815366 1.408271 2.446941 0.000000 8.268620 6.294553 7.281573 5.970449 6.799758 7.583582 5.378392 2.853983 4.316997 7.693727 8.971706 9.053253 9.631235 2.442288 2.454039 1.414674 1.415883 0.000000 5.122418 4.316415 4.226474 1.198783 2.456647 3.648757 1.438986 3.140560 2.482203 2.936121 4.789657 4.270534 5.051079 4.543495 3.097844 5.560112 4.453643 5.527061 0.000000 4.332973 2.289299 3.077414 4.597676 2.685943 3.118863 2.092516 2.156907 1.094785 3.811446 4.383590 4.886686 5.126082 2.557977 3.492115 3.965577 4.617229 4.813650 3.426630 0.000000 5.659245 5.135126 4.713806 3.230397 2.167379 3.411779 2.652829 4.853663 3.746813 1.095091 3.902237 2.168121 3.434790 5.997397 5.234888 7.192167 6.566816 7.441162 2.697782 4.139105 0.000000 2.489871 3.713974 2.585618 6.579156 3.463241 2.164113 4.782121 6.845939 5.430061 3.900052 1.093496 3.435526 2.183583 7.493301 7.812604 8.875600 9.144050 9.624997 5.701559 5.019219 4.994495 0.000000 6.008285 6.175183 5.378956 5.396128 3.463418 3.900047 4.668276 7.054069 5.744161 2.168825 3.428830 1.094695 2.182402 8.056800 7.619939 9.357485 8.981836 9.774894 4.931228 5.795943 2.488432 4.349679 0.000000 4.820133 5.654415 4.609763 6.779893 3.974719 3.435555 5.475008 7.861376 6.403442 3.441093 2.170591 2.186399 1.094206 8.681999 8.681892 10.077378 10.075007 10.712460 6.106249 6.150914 4.342811 2.521499 2.525900 0.000000 6.012368 3.746326 4.904213 6.031000 4.913058 5.296944 4.008304 2.182626 2.632890 5.976997 6.543830 7.089996 7.340337 1.096762 3.443710 2.171643 3.912092 3.435382 5.023558 2.251894 6.123144 7.049024 7.942454 8.335013 0.000000 6.598482 5.227142 5.661910 2.561209 4.463460 5.532601 2.990296 2.195683 2.850223 5.127215 6.852145 6.523823 7.283177 3.450506 1.092207 3.926070 2.159935 3.434513 2.403156 3.911150 4.746723 7.672595 7.163522 8.366204 4.360064 0.000000 8.189381 5.994944 7.184835 7.331916 7.140452 7.658183 5.965237 3.461820 4.631933 8.143543 8.966943 9.369727 9.743699 2.173063 3.929186 1.095114 3.441735 2.181373 6.591091 4.622891 8.088238 9.480065 10.160821 10.766774 2.498937 5.021169 0.000000 8.605029 6.992596 7.697857 4.877993 6.816190 7.799164 5.312825 3.450218 4.736775 7.520653 9.170280 8.927161 9.677433 3.910639 2.167763 3.439684 1.095274 2.179394 4.878059 5.598736 7.084096 9.927922 9.543595 10.767521 5.007358 2.475368 4.347897 0.000000 9.284389 7.315425 8.330191 6.893420 7.892408 8.672179 6.462417 3.949526 5.412275 8.768652 10.062626 10.134042 10.726142 3.436410 3.444764 2.181934 2.182494 1.095551 6.541743 5.883699 8.479149 10.702602 10.837078 11.807300 4.341770 4.333521 2.516382 2.511926 0.000000 C15H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,16,17,12,13,14,15,10,11,9,19,8,7,5,6,4,3,1,2/E:(2,3)(6,7)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.1,18.1,19.1/rA:29O1O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s1s2;;;s3s5;s5;;s7s8;s5;s6;s10;s11s12;s8;s8;s14;s15;s16s17;s4s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7138208 0.2171783 0.1864854 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= 9045 NPrTT= 47400 LenC2= 7957 LenP2D= 26249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.70D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.961196537829 -835.460259264577 0.500937273252 -834.298984389491 1.161274875086 -836.071171721841 -1.772187332350 -836.232466662474 -0.161294940633 -836.210862377867 0.021604284607 -836.308999375132 -0.098136997265 -836.342604242980 -0.033604867847 -836.342770023323 -0.000165780344 -836.343798319993 -0.001028296670 -836.343868422214 -0.000070102221 -836.343872303426 -0.000003881212 -836.343866643337 0.000005660089 -836.343862527819 0.000004115519 -836.343866608090 -0.000004080271 -836.343866918101 -0.000000310011 -836.343867606186 -0.000000688085 -836.343867779405 -0.000000173220 -836.343867784332 -0.000000004926 -836.343867785103 -0.000000000772 -836.343867785136 -0.000000000033 -836.343867785162 -0.000000000026 -836.343867785 22 8.322373327788e+02 -4.435854058801e+03 1.523234059299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138741. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 1.01D+03 2.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 7.43D+02 8.83D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 1.79D+00 1.03D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 2.88D-03 7.26D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 6.84D-07 6.81D-05. 21 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 8.24D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 6.38D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.093 -19.465 179.321 0.485 12.334 112.168 617.241 -57.812 414.633 -38.261 49.268 239.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.900S 2018-03-20T14:52:10.000+01:00 -18.81085 -18.80943 -14.21935 -14.02564 -9.99108 -9.97131 -9.96758 -9.96058 -9.94762 -9.94679 -9.94369 -9.94270 -9.94204 -9.93900 -9.92599 -9.92554 -9.92288 -9.92203 -9.92161 -1.11887 -0.96293 -0.85033 -0.83056 -0.79938 -0.76726 -0.75107 -0.72152 -0.69284 -0.68596 -0.65073 -0.61448 -0.58868 -0.56389 -0.55487 -0.54408 -0.51169 -0.49185 -0.48040 -0.47102 -0.46087 -0.44496 -0.44227 -0.42954 -0.42343 -0.41478 -0.39722 -0.39016 -0.37310 -0.37107 -0.35875 -0.35504 -0.34691 -0.33561 -0.33120 -0.32036 -0.31143 -0.29701 -0.28768 -0.27618 -0.27479 -0.26772 -0.26048 -0.24357 -0.24150 -0.21922 -0.14228 -0.11353 -0.07311 -0.06904 -0.05320 -0.02681 -0.02307 0.04452 0.04669 0.05949 0.08319 0.09041 0.09449 0.09786 0.11181 0.11398 0.11858 0.12071 0.12735 0.13302 0.14723 0.15749 0.17250 0.17682 0.18829 0.19521 0.20730 0.21281 0.21624 0.22332 0.22697 0.24029 0.24064 0.25214 0.25552 0.25928 0.27162 0.28206 0.28957 0.30379 0.30810 0.31520 0.31609 0.32414 0.33257 0.33524 0.33861 0.34752 0.35045 0.35664 0.36338 0.36815 0.37250 0.37510 0.37940 0.38260 0.39092 0.39192 0.40331 0.40473 0.41703 0.42496 0.42990 0.43641 0.45238 0.45828 0.47170 0.48147 0.48989 0.49747 0.51274 0.52852 0.53720 0.54908 0.55798 0.56777 0.57662 0.58608 0.59768 0.60441 0.61171 0.62048 0.63299 0.64100 0.64678 0.65279 0.67796 0.68473 0.69733 0.70680 0.73127 0.73966 0.79425 0.81753 0.83633 0.84467 0.87346 0.88962 0.90075 0.90599 0.91410 0.92709 0.94176 0.95791 0.97621 0.98883 1.02914 1.03800 1.04948 1.07606 1.10767 1.11664 1.14422 1.16853 1.17955 1.20476 1.24516 1.27011 1.30356 1.32349 1.36624 1.41751 1.44757 1.47809 1.55958 1.72334 22.23416 22.38128 22.47333 22.52542 22.54010 22.54070 22.57618 22.61095 22.62700 22.64867 22.66187 22.67464 22.73768 22.75080 22.76213 31.32235 31.48937 41.44754 41.53208 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.188258 -0.196304 0.007334 -0.022361 0.228657 0.221431 0.217279 0.446038 -0.316626 -0.343616 -0.338585 -0.228699 -0.222261 -0.393702 -0.331857 -0.242275 -0.249158 -0.229263 -0.292607 0.251807 0.260602 0.274382 0.243230 0.246401 0.236425 0.256255 0.234367 0.235398 0.235967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.188258 -0.196304 0.007334 -0.022361 0.228657 0.221431 0.217279 0.446038 -0.064820 -0.083013 -0.064203 0.014530 0.024140 -0.157277 -0.075602 -0.007909 -0.013761 0.006704 -0.292607 0.00000 -1.16028759e-01 2.50784508e-01 -1.71124959e+00 3.14092886e+02 -1.94648411e+01 1.79321323e+02 4.85319317e-01 1.23341977e+01 1.12167712e+02 -6.0046 -1.1188 -0.0011 -0.0005 0.0004 3.7156 25.6104 32.0899 47.1023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1914 32.0470 47.1011 56.3912 68.9306 122.9986 138.9105 152.3027 181.6452 218.9838 243.8559 310.0724 333.3378 349.4712 380.1114 402.0299 411.2031 458.0226 486.0188 522.0678 555.7562 582.0085 612.8129 638.1686 654.9756 668.2532 688.7851 692.1186 743.7069 766.7003 774.1830 781.6463 787.4932 827.2242 848.4610 883.3584 914.7479 948.6621 964.8301 982.5713 985.1071 992.1446 998.0724 1004.6287 1029.1555 1041.9507 1079.4373 1094.7403 1140.1822 1176.6598 1180.8797 1201.8764 1215.9602 1221.2706 1249.4144 1276.1156 1325.7825 1363.4591 1366.5262 1376.1528 1399.1417 1425.8168 1442.0986 1470.3754 1485.8859 1569.0053 1576.7998 1596.8781 1604.7657 1610.7357 2145.8048 3126.2682 3136.1877 3142.7587 3150.6446 3155.5344 3157.5893 3166.7208 3168.9996 3183.6300 3189.4154 4.6159 6.8393 9.4001 7.1937 5.4433 5.5344 8.9190 6.2464 6.0308 8.5738 5.7243 6.7229 3.8606 6.4566 6.0901 2.7881 5.4664 7.2865 4.5537 3.4780 5.3470 5.3762 6.4372 6.8016 5.5772 6.6817 7.2792 1.7033 3.4039 6.6033 1.7827 1.5639 6.2275 5.4568 1.2638 1.4335 1.3252 1.5326 1.4064 5.2841 1.4170 5.8127 1.3614 1.3413 2.2097 3.1374 2.7229 1.6666 1.8618 1.0712 1.0721 1.1301 2.3896 11.0864 2.8495 1.6446 1.5856 1.9736 10.2488 4.8949 2.9931 2.3689 2.2074 2.4300 2.2192 6.4183 5.8292 6.0867 6.2856 5.9986 12.6312 1.0873 1.0882 1.0869 1.0935 1.0909 1.0888 1.0994 1.0952 1.0996 1.0946 0.0017 0.0041 0.0123 0.0135 0.0152 0.0493 0.1014 0.0854 0.1172 0.2422 0.2006 0.3808 0.2527 0.4646 0.5184 0.2655 0.5446 0.9006 0.6338 0.5585 0.9730 1.0730 1.4243 1.6320 1.4097 1.7580 2.0347 0.4807 1.1092 2.2870 0.6295 0.5630 2.2754 2.2000 0.5360 0.6590 0.6533 0.8127 0.7714 3.0057 0.8102 3.3712 0.7990 0.7976 1.3789 2.0068 1.8693 1.1768 1.4260 0.8738 0.8808 0.9618 2.0817 9.7424 2.6208 1.5780 1.6421 2.1616 11.2761 5.4617 3.4522 2.8375 2.7048 3.0954 2.8868 9.3093 8.5392 9.1449 9.5372 9.1696 34.2668 6.2612 6.3063 6.3252 6.3955 6.3999 6.3962 6.4959 6.4801 6.5665 6.5605 1.4154 3.1529 1.5943 0.5077 1.0781 0.1682 3.9046 2.4782 0.0430 0.9031 0.3557 1.0547 0.2585 1.0699 3.3720 0.0901 0.7716 0.8497 5.0163 13.1850 4.3902 13.9561 0.0396 4.3326 6.1016 11.7928 12.0537 59.5633 13.3017 3.1055 48.9454 60.3067 6.5169 0.2105 0.3975 0.7835 8.7710 19.9272 2.3483 4.4480 0.8488 1.2241 0.1810 0.1526 5.0704 1.9311 6.1614 9.0314 2.8588 0.7517 1.0516 13.0446 15.8018 184.1556 8.9520 6.3029 2.0327 0.6976 148.6015 10.7213 14.3805 4.8176 17.2064 45.2752 15.6546 20.6871 20.6717 115.4735 1.9974 2.5593 31.5890 3.4792 0.7931 1.9761 21.4688 7.2815 5.0565 30.5926 7.6674 9.4644 7.9008 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 0.07 0.09 0.02 0.05 0.18 -0.01 0.04 0.10 -0.02 -0.05 0.07 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