Gaussian 09 GINC-KIMIK2034 CBGUSER 000223279 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21552.inp" -scrdir="/scratch/" chk=000223279.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 000223279 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 13 28 12 13 8 9 16 7 8 10 9 13 12 11 17 18 19 20 21 22 15 23 24 25 26 27 1.3862 1.4703 1.3921 0.9934 1.2107 1.2136 1.4214 1.3749 1.0085 1.4359 1.4051 1.4678 1.4218 1.4418 1.4503 1.4734 1.1044 1.1041 1.1061 1.1117 1.0979 1.1031 1.5132 1.1039 1.1039 1.0973 1.0983 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 12 13 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 6 6 6 17 17 18 9 9 9 20 20 21 1 1 3 2 2 4 1 1 1 15 15 23 14 14 14 25 25 26 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 28 9 16 16 8 10 10 9 13 13 6 12 12 7 11 11 17 18 19 18 19 19 20 21 22 21 22 22 3 8 8 4 7 7 15 23 24 23 24 24 25 26 27 26 27 27 116.3804 111.4028 109.2371 122.4355 128.3274 106.8113 126.6733 126.5098 107.9287 123.7923 128.2761 108.0878 122.9123 128.9969 107.9342 122.3962 129.6654 112.4145 111.1913 112.0338 106.533 108.5565 105.7419 110.5264 113.7368 111.5072 107.0446 105.5755 108.0266 121.0734 109.6124 129.3136 117.3433 112.5688 130.0876 103.9745 107.5496 107.5504 113.6738 113.6815 109.8858 111.0443 111.5123 111.4975 107.8133 107.8121 106.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 14 12 12 12 28 28 9 9 16 16 8 8 16 16 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 13 13 6 6 9 9 5 5 6 6 5 5 5 7 7 7 1 1 1 23 23 23 24 24 24 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 14 14 14 13 13 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 8 15 23 24 4 7 6 12 6 12 7 11 7 11 9 13 9 13 5 12 5 12 17 18 19 17 18 19 5 11 5 11 2 4 2 4 1 3 1 3 20 21 22 20 21 22 25 26 27 25 26 27 25 26 27 -0.0463 -179.8058 -179.9023 -59.0601 59.2463 0.2203 -179.9422 -0.1678 179.2542 179.8906 -0.6874 -0.0165 -179.3379 179.9206 0.5992 -0.2906 179.136 178.895 -1.6784 0.2796 -179.0961 -178.9077 1.7166 156.2254 -84.4299 33.6573 -24.7446 94.6001 -147.3127 0.1906 179.4463 -179.2023 0.0533 176.9462 -3.2425 -3.7488 176.0625 1.5861 -178.1477 -179.1209 1.1454 -158.1602 -37.7257 84.7293 22.6785 143.113 -94.432 179.9938 -59.7429 59.742 63.3537 -176.383 -56.8981 -63.3614 56.9018 176.3868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6116 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.50D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00075 0.00591 0.00647 0.00763 0.01400 0.01529 0.01568 0.01649 0.01672 0.01722 0.01797 0.01873 0.02766 0.03025 0.05381 0.05601 0.05649 0.05712 0.05830 0.06254 0.07287 0.07315 0.07416 0.07528 0.11188 0.13521 0.14621 0.15760 0.15907 0.15983 0.15998 0.16001 0.16002 0.16031 0.16047 0.16300 0.16425 0.21612 0.22092 0.23622 0.24137 0.24895 0.24994 0.25017 0.25120 0.25694 0.26603 0.28038 0.31173 0.32263 0.32975 0.33182 0.33251 0.33262 0.33269 0.33464 0.33871 0.33910 0.34016 0.34062 0.35067 0.35208 0.36276 0.36835 0.38176 0.38459 0.39414 0.42033 0.43330 0.45830 0.47616 0.48242 0.48707 0.49472 0.52847 0.87476 0.98344 RFO step: Lambda=-1.34022498D-07. 1 2 3 0.00098262 0.00000114 0.00000000 0.00000110 0.00000011 0.00000011 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 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 2.68256 2.81766 2.68010 1.88088 2.37576 2.37915 2.66547 2.59377 1.92873 2.73833 2.66296 2.84015 2.69712 2.75747 2.75328 2.83487 2.07977 2.08787 2.08790 2.08507 2.08735 2.08500 2.88293 2.08832 2.08821 2.08857 2.08579 2.08588 2.01684 1.87367 1.93768 2.13256 2.21295 1.85254 2.22129 2.20936 1.89388 2.17165 2.21766 1.88156 2.10968 2.29195 1.85913 2.12270 2.30135 1.93141 1.93255 1.93229 1.91169 1.91167 1.84216 1.93560 1.93927 1.93559 1.90006 1.85034 1.90038 2.13888 1.91579 2.22851 2.09782 1.97079 2.21457 1.86757 1.89124 1.89154 1.96277 1.96303 1.88536 1.91485 1.93766 1.93833 1.88830 1.88809 1.89520 -0.00054 3.14122 3.12592 -1.03681 1.00498 0.00003 3.14159 -0.00003 3.14140 -3.14067 0.00077 0.00016 3.14145 3.14074 -0.00115 0.00020 3.14127 -3.14129 -0.00021 -0.00010 -3.14152 3.14138 -0.00003 3.14126 -1.01873 1.01825 -0.00021 2.12300 -2.12321 -0.00022 -3.14147 -3.14128 0.00066 3.13988 -0.00175 -0.00233 3.13923 -0.00152 3.14025 3.13988 -0.00154 -2.11349 0.00238 2.11866 1.02772 -3.13960 -1.02332 -3.14136 -1.05508 1.05538 1.06714 -3.12976 -1.01930 -1.06616 1.02012 3.13058 0.00004 0.00002 0.00015 0.00000 0.00000 -0.00017 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00009 0.00007 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00003 0.00023 -0.00001 0.00000 -0.00013 -0.00016 0.00003 0.00003 0.00019 0.00003 -0.00001 -0.00007 0.00014 0.00013 0.00001 0.00003 0.00006 -0.00008 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00011 0.00002 0.00001 0.00005 -0.00005 -0.00010 0.00017 -0.00007 -0.00001 -0.00001 0.00001 0.00008 -0.00006 -0.00002 0.00002 -0.00009 0.00008 -0.00008 0.00006 0.00012 -0.00033 0.00009 0.00014 -0.00003 -0.00008 0.00010 0.00003 0.00003 -0.00005 0.00006 -0.00008 0.00002 0.00010 -0.00027 0.00017 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00001 -0.00008 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00013 0.00025 -0.00006 -0.00003 -0.00001 0.00006 -0.00005 -0.00037 -0.00022 -0.00052 -0.00038 0.00016 0.00012 0.00032 0.00028 -0.00032 -0.00025 -0.00013 -0.00006 0.00041 0.00025 0.00022 0.00006 -0.00151 -0.00193 -0.00165 -0.00128 -0.00171 -0.00143 0.00011 0.00015 0.00003 0.00007 0.00009 -0.00002 0.00018 0.00007 0.00000 0.00013 0.00019 0.00031 0.00111 0.00108 0.00103 0.00107 0.00104 0.00099 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00000 0.00007 0.00003 0.00027 0.00001 -0.00002 -0.00015 0.00004 0.00005 -0.00002 -0.00011 0.00002 0.00002 -0.00005 -0.00007 -0.00009 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00005 -0.00010 -0.00002 0.00008 -0.00005 0.00000 0.00002 -0.00002 0.00007 0.00006 -0.00013 -0.00001 0.00006 -0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00005 0.00000 -0.00004 -0.00001 0.00008 0.00011 0.00000 -0.00015 -0.00001 -0.00007 0.00011 0.00001 -0.00004 0.00003 -0.00001 -0.00019 0.00020 -0.00001 -0.00004 0.00000 -0.00001 0.00004 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00012 -0.00027 -0.00031 -0.00031 0.00006 0.00005 0.00045 0.00030 -0.00006 -0.00020 -0.00040 -0.00030 0.00014 0.00023 0.00006 0.00010 -0.00001 0.00003 -0.00030 -0.00014 -0.00023 -0.00007 0.00048 0.00042 0.00049 0.00040 0.00033 0.00040 0.00020 0.00010 0.00016 0.00005 0.00037 0.00035 0.00042 0.00040 0.00034 0.00023 0.00016 0.00005 0.00158 0.00165 0.00169 0.00170 0.00177 0.00181 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00013 0.00007 0.00049 0.00000 -0.00002 -0.00028 -0.00012 0.00008 0.00001 0.00007 0.00005 0.00001 -0.00012 0.00007 0.00004 0.00002 0.00003 0.00005 -0.00008 0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00009 -0.00002 0.00012 -0.00011 -0.00010 0.00019 -0.00009 0.00006 0.00005 -0.00011 0.00007 0.00000 -0.00006 -0.00001 -0.00011 0.00012 -0.00006 0.00001 0.00012 -0.00036 0.00008 0.00022 0.00008 -0.00007 -0.00005 0.00003 -0.00004 0.00006 0.00007 -0.00012 0.00005 0.00009 -0.00046 0.00037 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00005 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00011 0.00013 -0.00033 -0.00034 -0.00032 0.00012 0.00000 0.00008 0.00008 -0.00059 -0.00058 -0.00024 -0.00018 0.00046 0.00052 -0.00026 -0.00014 -0.00014 -0.00002 0.00012 0.00011 0.00000 -0.00001 -0.00103 -0.00152 -0.00117 -0.00088 -0.00137 -0.00102 0.00031 0.00024 0.00019 0.00012 0.00046 0.00033 0.00060 0.00047 0.00035 0.00036 0.00035 0.00036 0.00269 0.00273 0.00272 0.00277 0.00281 0.00280 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 2.68269 2.81773 2.68059 1.88087 2.37574 2.37887 2.66534 2.59385 1.92874 2.73840 2.66301 2.84016 2.69699 2.75754 2.75332 2.83489 2.07981 2.08792 2.08782 2.08511 2.08736 2.08496 2.88295 2.08832 2.08821 2.08858 2.08580 2.08588 2.01679 1.87358 1.93766 2.13268 2.21284 1.85244 2.22148 2.20927 1.89393 2.17171 2.21754 1.88163 2.10967 2.29189 1.85912 2.12259 2.30147 1.93136 1.93256 1.93241 1.91133 1.91175 1.84238 1.93568 1.93920 1.93554 1.90009 1.85030 1.90044 2.13895 1.91567 2.22856 2.09791 1.97033 2.21494 1.86756 1.89122 1.89155 1.96278 1.96303 1.88539 1.91481 1.93765 1.93834 1.88831 1.88810 1.89522 -0.00043 3.14134 3.12559 -1.03715 1.00467 0.00015 3.14158 0.00004 3.14148 -3.14126 0.00019 -0.00008 3.14127 3.14120 -0.00063 -0.00007 3.14113 -3.14143 -0.00023 0.00002 -3.14140 3.14138 -0.00004 3.14023 -1.02024 1.01708 -0.00109 2.12162 -2.12424 0.00009 -3.14123 -3.14109 0.00078 3.14034 -0.00143 -0.00173 3.13969 -0.00117 3.14061 3.14023 -0.00118 -2.11080 0.00511 2.12138 1.03048 -3.13679 -1.02053 -3.14138 -1.05512 1.05538 1.06716 -3.12977 -1.01927 -1.06618 1.02008 3.13057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000025 0.004775 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 12 14 13 28 12 13 8 9 16 7 8 10 9 13 12 11 17 18 19 20 21 22 15 23 24 25 26 27 1.4195 1.491 1.4182 0.9953 1.2572 1.259 1.4105 1.3726 1.0206 1.4491 1.4092 1.5029 1.4273 1.4592 1.457 1.5001 1.1006 1.1049 1.1049 1.1034 1.1046 1.1033 1.5256 1.1051 1.105 1.1052 1.1038 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 12 13 8 8 9 7 7 8 6 6 9 5 5 6 5 5 7 6 6 6 17 17 18 9 9 9 20 20 21 1 1 3 2 2 4 1 1 1 15 15 23 14 14 14 25 25 26 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 28 9 16 16 8 10 10 9 13 13 6 12 12 7 11 11 17 18 19 18 19 19 20 21 22 21 22 22 3 8 8 4 7 7 15 23 24 23 24 24 25 26 27 26 27 27 115.5565 107.3535 111.0207 122.1867 126.7925 106.1424 127.2707 126.5868 108.5111 124.4266 127.0623 107.8053 120.8756 131.3191 106.5204 121.6217 131.8579 110.6619 110.7268 110.7122 109.5318 109.5306 105.5481 110.9016 111.1121 110.9013 108.8654 106.0164 108.884 122.549 109.7665 127.6845 120.1964 112.9179 126.8857 107.0038 108.3602 108.3775 112.4586 112.4735 108.0233 109.713 111.0197 111.0579 108.1917 108.1796 108.587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 12 12 12 28 28 9 9 16 16 8 8 16 16 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 13 13 6 6 9 9 5 5 6 6 5 5 5 7 7 7 1 1 1 23 23 23 24 24 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 12 12 14 14 14 13 13 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 8 15 23 24 4 7 6 12 6 12 7 11 7 11 9 13 9 13 5 12 5 12 17 18 19 17 18 19 5 11 5 11 2 4 2 4 1 3 1 3 20 21 22 20 21 22 25 26 27 25 26 27 25 26 -0.0309 179.9784 179.1019 -59.405 57.5813 0.0018 179.9996 -0.002 179.9892 -179.9471 0.044 0.009 179.9919 179.9511 -0.066 0.0114 179.9817 -179.9825 -0.0121 -0.0058 -179.9957 179.988 -0.0018 179.9807 -58.3687 58.3415 -0.0119 121.6387 -121.6511 -0.0125 -179.993 -179.9819 0.0377 179.9019 -0.1004 -0.1333 179.8644 -0.0871 179.9228 179.9017 -0.0884 -121.0942 0.1362 121.39 58.8838 -179.8858 -58.632 -179.9868 -60.4517 60.4691 61.1428 -179.3221 -58.4013 -61.0866 58.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.758143 0.000000 2.262712 6.796738 0.000000 6.685703 2.227717 5.979548 0.000000 2.690513 4.196943 3.670676 4.663663 0.000000 3.686206 3.720128 3.105535 3.034142 2.287950 0.000000 4.527233 2.357432 4.447891 2.409422 2.261817 1.435912 0.000000 2.318346 4.608771 2.407124 4.368168 1.421374 1.405090 2.281047 0.000000 4.047777 2.862946 4.686846 3.716329 1.374897 2.310925 1.421822 2.280001 0.000000 4.527647 4.485469 3.156872 3.022755 3.715053 1.467828 2.594991 2.565721 3.736912 0.000000 5.118746 2.851038 6.083084 4.467312 2.496349 3.757082 2.620430 3.690257 1.473355 5.140462 0.000000 1.386219 6.049954 1.210703 5.607314 2.522693 2.577302 3.705097 1.450333 3.662906 3.191672 4.991376 0.000000 5.952947 1.392092 5.641506 1.213595 3.667657 2.538450 1.441837 3.668769 2.576871 3.114766 3.255418 5.044788 0.000000 1.470314 8.211737 2.679104 8.007561 4.157963 4.975623 5.946325 3.685504 5.517949 5.575790 6.558085 2.427894 7.353149 0.000000 2.350772 8.885798 4.142507 9.009598 4.691805 6.031827 6.772254 4.647059 6.054433 6.843942 6.823025 3.654618 8.212820 1.513188 0.000000 2.405965 5.009962 3.985005 5.654765 1.008547 3.245830 3.246699 2.138973 2.151136 4.625843 2.826271 2.774671 4.621803 3.780534 4.013153 0.000000 4.263840 5.498107 2.486278 4.042347 4.105815 2.147214 3.473386 2.765624 4.426819 1.104421 5.878378 2.883547 4.139598 5.086742 6.466269 4.892649 0.000000 4.972947 4.781101 3.541286 3.253590 4.242075 2.131924 3.094989 3.134846 4.233421 1.104065 5.588399 3.666443 3.458712 5.955664 7.233961 5.129165 1.769938 0.000000 5.477221 4.230299 4.127909 2.408568 4.388448 2.143833 2.814514 3.415732 4.132609 1.106061 5.409461 4.166007 2.851466 6.550120 7.800166 5.348856 1.794606 1.762086 0.000000 6.050938 2.134006 6.792859 4.097957 3.381492 4.144516 2.802847 4.391626 2.134330 5.382316 1.111721 5.775513 2.940069 7.507359 7.842643 3.842474 6.260125 5.714382 5.507444 0.000000 5.105275 3.781720 6.384709 5.413059 2.746785 4.418711 3.454857 4.085067 2.162963 5.844023 1.097890 5.227942 4.203451 6.473646 6.531961 2.735501 6.529762 6.196925 6.253427 1.776742 0.000000 5.488420 3.244607 6.516115 4.885980 3.002846 4.289420 3.191036 4.189511 2.139906 5.646076 1.103066 5.427920 3.727152 6.886917 7.079187 3.215788 6.303526 6.250598 5.803132 1.763867 1.780914 0.000000 2.087890 8.536036 2.627620 8.179667 4.644146 5.172478 6.245597 3.999816 5.956324 5.592403 7.070053 2.675465 7.608090 1.103914 2.202231 4.379505 5.077711 5.780513 6.634330 7.936387 6.967118 7.533660 0.000000 2.087870 8.535331 2.629573 8.163180 4.627838 5.177326 6.239195 3.998506 5.940115 5.616968 7.042703 2.676822 7.599473 1.103875 2.202293 4.355461 4.963421 6.119717 6.504030 7.999613 7.090859 7.254073 1.807252 0.000000 3.335372 9.968610 4.826275 10.020932 5.779126 7.014702 7.825275 5.653406 7.145529 7.721816 7.917097 4.542208 9.262355 2.164760 1.097269 5.110112 7.248366 8.082484 8.688611 8.938174 7.605649 8.156080 2.582030 2.582167 0.000000 2.601531 8.716913 4.557077 8.992058 4.562006 6.107203 6.707335 4.720259 5.874278 7.037067 6.510443 3.922452 8.136338 2.171342 1.098258 3.796305 6.701423 7.561956 7.904785 7.584252 6.237493 6.605637 3.113476 2.550316 1.774114 0.000000 2.601337 8.717366 4.555696 9.006404 4.577971 6.102914 6.712908 4.721087 5.890093 7.017628 6.539192 3.921281 8.143948 2.171214 1.098330 3.823090 6.784236 7.296290 8.009552 7.518935 6.099673 6.904430 2.550012 3.113438 1.774159 1.765264 0.000000 7.704675 0.993413 7.603042 2.317108 5.177890 4.498638 3.227655 5.506805 3.853755 5.048540 3.772304 6.931119 1.983459 9.148261 9.861201 6.002360 6.084225 5.273712 4.621561 2.938731 4.669795 4.077987 9.445094 9.442656 10.940253 9.697344 9.699435 0.000000 1.2498309 0.3133065 0.2521464 -10.02845 -10.02393 -9.96470 -9.95625 -9.94105 -9.92213 -9.91396 -9.90112 -9.89603 -9.87472 -1.02274 -1.02252 -0.94024 -0.93230 -0.91728 -0.74942 -0.73317 -0.70552 -0.65758 -0.63966 -0.62213 -0.57733 -0.54279 -0.52426 -0.49904 -0.48941 -0.45663 -0.44396 -0.41837 -0.41173 -0.40444 -0.39711 -0.39183 -0.38476 -0.38277 -0.36756 -0.35975 -0.35881 -0.35075 -0.35010 -0.33631 -0.32171 -0.31453 -0.31178 -0.30657 -0.26794 -0.25556 -0.23154 -0.22880 -0.22291 -0.20272 -0.06417 -0.05930 0.04449 0.05084 0.05358 0.07698 0.07940 0.08676 0.10023 0.10505 0.12100 0.13956 0.14665 0.15285 0.15821 0.16250 0.16797 0.17258 0.17813 0.18055 0.18211 0.19288 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-0.01146 0.00508 0.00174 -0.00431 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13232 0.85935 0.94288 0.89323 0.99330 1.17963 1.27179 0.18099 0.37196 0.48283 1.13229 0.85946 0.94561 0.88586 1.01116 1.18316 1.27466 0.24161 0.40484 0.53201 1.13243 0.85924 0.97068 0.84108 1.28001 1.09835 1.03880 0.40063 0.22307 0.37584 1.13243 0.85924 0.96970 0.84490 1.24674 1.13223 1.03627 0.38414 0.25962 0.37321 1.15917 0.83107 0.83246 0.73669 1.00246 0.99448 1.11821 0.12863 0.18393 0.44162 1.17437 0.81381 0.75761 0.39152 0.89880 0.93664 0.75596 -0.03835 -0.11279 0.19072 1.17417 0.81397 0.74020 0.44770 0.89514 0.89785 0.88133 0.02000 -0.07473 0.26911 1.17423 0.81396 0.74715 0.38929 0.93076 0.78675 0.90545 0.02399 -0.04600 0.24681 1.17439 0.81398 0.76380 0.30231 0.81522 0.95464 0.78504 -0.05354 -0.06141 0.18274 1.17411 0.81433 0.72008 0.72658 0.96525 0.87161 0.93028 0.22533 0.15497 0.23172 1.17411 0.81434 0.72055 0.71719 0.95644 0.87901 0.93201 0.24284 0.15954 0.21965 1.17446 0.81382 0.79856 0.16303 0.89782 0.84649 0.76924 0.09436 0.09766 0.16399 1.17453 0.81371 0.80379 0.20350 0.91766 0.82065 0.75128 0.14169 0.09149 0.16639 1.17442 0.81422 0.75209 0.59083 0.67307 0.93209 0.98022 0.01741 0.07646 0.20349 1.17420 0.81434 0.72708 0.67411 0.91908 0.87763 0.93541 0.20116 0.14027 0.22380 0.48920 0.17374 0.50478 0.23586 0.50596 0.25339 0.50297 0.23520 0.49505 0.19904 0.51074 0.26579 0.50620 0.24817 0.51359 0.25751 0.51364 0.25759 0.51073 0.27307 0.51121 0.26067 0.51114 0.26021 0.47118 0.14912 1.6120 -4.9074 -0.2651 5.1722 -75.9118 -88.7628 -87.7969 1.3635 0.3934 -0.8300 8.2454 -4.6056 -3.6397 1.3635 0.3934 -0.8300 0.4154 -21.8151 -5.3432 -9.4148 -45.4583 -4.8805 -5.3991 3.9709 -3.7626 1.1608 -3374.1242 -1131.3581 -111.8579 139.8176 16.4797 -5.7599 -15.6170 1.1023 -19.0034 -955.8364 -689.0868 -201.5565 -11.1243 -0.5031 5.0335 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 0 198.11129999999991 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.783304 0.000000 2.348621 6.895125 0.000000 6.732346 2.322207 6.041423 0.000000 2.663834 4.207303 3.682810 4.667156 0.000000 3.735616 3.777650 3.156565 3.039925 2.278353 0.000000 4.541312 2.398425 4.501426 2.433031 2.243899 1.449060 0.000000 2.353041 4.649697 2.437786 4.379484 1.410504 1.409179 2.284953 0.000000 4.029328 2.876531 4.731558 3.749774 1.372563 2.334537 1.427252 2.293984 0.000000 4.630865 4.582181 3.228250 3.028733 3.740121 1.502942 2.645060 2.601796 3.795902 0.000000 5.064680 2.894185 6.133177 4.566899 2.508690 3.814392 2.673000 3.719095 1.500149 5.238093 0.000000 1.419549 6.103822 1.257197 5.649540 2.494296 2.611462 3.725091 1.456973 3.665367 3.268901 4.989932 0.000000 5.991420 1.418249 5.728938 1.258993 3.664099 2.572901 1.459190 3.694042 2.583916 3.184175 3.308044 5.095957 0.000000 1.491043 8.261059 2.754015 8.076843 4.153482 5.040408 5.981614 3.729460 5.520298 5.692421 6.519115 2.462629 7.416843 0.000000 2.425080 8.988809 4.248101 9.136581 4.781555 6.158732 6.872952 4.765913 6.131150 7.009903 6.844149 3.742325 8.332084 1.525582 0.000000 2.334324 5.017117 3.986359 5.670147 1.020640 3.248492 3.238486 2.136572 2.145619 4.661916 2.808328 2.729396 4.624482 3.736167 4.071060 0.000000 4.285715 5.628688 2.439639 4.123724 4.081847 2.153459 3.525819 2.733101 4.466342 1.100569 5.958867 2.866182 4.251044 5.113377 6.536554 4.868103 0.000000 5.365583 4.559236 3.963088 2.789558 4.338275 2.157523 2.971333 3.323997 4.218586 1.104856 5.572233 4.033732 3.179930 6.420776 7.730220 5.280523 1.801396 0.000000 5.364839 4.559494 3.963944 2.787560 4.337985 2.157352 2.970947 3.323906 4.218110 1.104871 5.571736 4.033780 3.179257 6.420296 7.723977 5.279994 1.801395 1.759508 0.000000 5.778330 2.690796 6.742322 4.560595 3.240820 4.268988 3.026666 4.342347 2.156134 5.599846 1.103369 5.643225 3.348724 7.225721 7.560666 3.579466 6.391096 5.724436 5.989071 0.000000 4.824603 3.995220 6.286442 5.616481 2.621312 4.448275 3.536568 4.005921 2.159687 5.936072 1.104578 5.062940 4.362745 6.190393 6.279197 2.491944 6.520901 6.346773 6.345678 1.796017 0.000000 5.780119 2.687742 6.743972 4.556457 3.242433 4.268594 3.025286 4.343350 2.156106 5.598937 1.103337 5.644808 3.345424 7.227919 7.557524 3.581667 6.390692 5.987861 5.722926 1.762544 1.796199 0.000000 2.117187 8.608434 2.702206 8.260334 4.637997 5.252323 6.294382 4.048745 5.965136 5.734127 7.036612 2.717142 7.689372 1.105093 2.199254 4.330111 5.058776 6.323017 6.569297 7.622410 6.775175 7.830630 0.000000 2.117364 8.606097 2.677189 8.248499 4.640194 5.240876 6.288683 4.041266 5.966405 5.715330 7.043228 2.703941 7.682204 1.105031 2.199390 4.338324 5.035528 6.548553 6.306079 7.832735 6.785698 7.633238 1.788292 0.000000 3.395909 10.068204 4.881427 10.127053 5.862810 7.115621 7.912341 5.747716 7.220347 7.850636 7.949197 4.598055 9.369313 2.164809 1.105223 5.174431 7.272872 8.566991 8.561198 8.658739 7.371814 8.656249 2.546529 2.546356 0.000000 2.683941 8.842146 4.670725 9.147007 4.698328 6.253594 6.836139 4.865634 5.990671 7.208751 6.576141 4.023475 8.279973 2.180285 1.103754 3.913204 6.827992 8.016757 7.809290 7.393641 5.943870 7.171239 3.114730 2.548924 1.789270 0.000000 2.684677 8.845375 4.685744 9.158600 4.697137 6.264089 6.842331 4.872762 5.990377 7.224483 6.570001 4.033162 8.287567 2.180801 1.103802 3.905090 6.845898 7.833955 8.024621 7.170868 5.932770 7.382426 2.549048 3.115190 1.789172 1.792574 0.000000 7.716760 0.995318 7.669290 2.352407 5.177138 4.515171 3.236695 5.520158 3.862934 5.089399 3.838896 6.961081 1.960652 9.184023 9.956254 6.006785 6.176533 4.938760 4.938805 3.531529 4.928306 3.527764 9.501241 9.497419 11.029469 9.817634 9.822280 0.000000 1.2042738 0.3082578 0.2469605 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6106 LenP2D= 20269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.255024147619 -743.161459013852 0.093565133767 -743.465669005713 -0.304209991861 -743.511598397867 -0.045929392154 -743.618171106212 -0.106572708346 -743.625101960179 -0.006930853967 -743.625639415661 -0.000537455482 -743.625792674082 -0.000153258421 -743.625805169672 -0.000012495591 -743.625784859927 0.000020309746 -743.625784255172 0.000000604754 -743.625785243822 -0.000000988650 -743.625785250416 -0.000000006594 -743.625785281828 -0.000000031412 -743.625785284832 -0.000000003005 -743.625785284946 -0.000000000113 -743.625785284966 -0.000000000020 -743.625785284948 0.000000000018 -743.625785285 18 7.409359214597e+02 -3.733050573398e+03 1.251870427009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.34224499e-01 -1.93073044e+00 -1.04297545e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000815781 -0.022579394 -0.001020594 -0.010087469 -0.029257774 -0.002437950 0.014639379 0.072123955 0.003446880 -0.020429797 0.068929508 0.005353340 -0.009249905 0.023082611 0.000384550 0.007041871 -0.012430438 0.001989285 0.014664724 -0.002428080 -0.000493375 -0.006725961 -0.003089531 0.000077514 0.001401506 0.002268003 -0.002467089 -0.002242522 0.026851818 0.005697666 -0.017108231 -0.015760373 -0.003436136 -0.020532371 -0.051608675 -0.002676123 0.007530324 -0.044761032 -0.003523757 -0.001676968 -0.001381569 -0.000086459 0.007749630 -0.004161797 -0.000195452 0.006043330 -0.008217932 -0.000275262 0.000364597 -0.002571942 -0.001716040 -0.000638793 0.000792978 -0.002545565 0.001255757 -0.002455249 -0.001873705 0.008017355 0.001666170 0.003243629 0.006423049 -0.001982611 -0.001272879 0.000927853 -0.001951035 0.002934858 0.003996813 0.001344218 0.001310591 0.004031235 0.001514453 -0.001077937 0.005255303 0.001207705 0.000092376 -0.001268233 -0.000281944 0.004308468 -0.001188227 0.000151605 -0.004288697 0.002621532 0.004986351 0.000547864 0.072123955 0.015501657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.640385125561 -743.640402022719 -0.000016897158 -743.640399415039 0.000002607679 -743.640402303674 -0.000002888635 -743.640402391840 -0.000000088166 -743.640402399121 -0.000000007281 -743.640402399783 -0.000000000662 -743.640402399874 -0.000000000090 -743.640402399879 -0.000000000005 -743.640402400 9 7.401936431048e+02 -3.709257646288e+03 1.240418306901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.803748 -18.801174 -18.755777 -18.754047 -14.063634 -10.031076 -10.029783 -9.968937 -9.959068 -9.946863 -9.928690 -9.919140 -9.912305 -9.901450 -9.879043 -1.003722 -1.000721 -0.926239 -0.922395 -0.920560 -0.744679 -0.732424 -0.703065 -0.657394 -0.638908 -0.618256 -0.576765 -0.541479 -0.522486 -0.500821 -0.485035 -0.450966 -0.437854 -0.415759 -0.409790 -0.403593 -0.396833 -0.383610 -0.382479 -0.378107 -0.372361 -0.359058 -0.356118 -0.353407 -0.347373 -0.338353 -0.326683 -0.320949 -0.316341 -0.308234 -0.266716 -0.255201 -0.230139 -0.228682 -0.223750 -0.206398 -0.072555 -0.065321 0.038155 0.041648 0.047363 0.067924 0.070886 0.081990 0.095723 0.101775 0.115718 0.127380 0.139370 0.144617 0.153114 0.158220 0.159178 0.166389 0.171083 0.171614 0.181909 0.185759 0.191600 0.197452 0.202746 0.229542 0.232306 0.239134 0.245934 0.250232 0.264357 0.268748 0.270968 0.278983 0.285470 0.294189 0.300244 0.302676 0.314462 0.326176 0.332199 0.334807 0.352747 0.367782 0.375339 0.401924 0.402742 0.413235 0.422821 0.426472 0.451576 0.461299 0.473985 0.485965 0.496253 0.513260 0.521094 0.531003 0.533642 0.554348 0.585840 0.637326 0.660329 0.661593 0.708668 0.711376 0.729624 0.735701 0.768596 0.799366 0.799943 0.809069 0.833142 0.843834 0.846547 0.873700 0.878981 0.895415 0.908956 0.952725 0.955562 0.988165 1.006698 1.034665 1.049440 1.058385 1.069089 1.073974 1.076831 1.089237 1.092673 1.096319 1.144080 1.169844 1.202143 1.237615 1.258052 1.283790 1.316460 1.360822 1.454799 1.631250 1.680623 1.729878 1.749820 22.295852 22.464982 22.488526 22.554675 22.587724 22.614114 22.630690 22.651778 22.686804 22.780711 31.480476 41.474527 41.517444 41.552446 41.558142 29.116189 29.116349 29.117156 29.117175 22.044171 15.956352 15.956168 15.956106 15.959934 15.953159 15.954879 15.952770 15.955645 15.956623 15.955496 2.494816 2.459372 2.640020 2.814276 2.051558 1.684860 1.610058 1.545753 1.509736 1.599846 1.600153 1.683105 1.658937 1.796252 1.563325 1.708578 1.706217 1.111681 1.061443 1.652574 2.203711 2.255046 1.376083 1.443108 1.214413 1.330290 1.497441 1.215066 1.361772 1.596730 1.185072 2.061508 1.312877 1.362028 2.062048 2.370063 2.232819 1.561999 2.465661 2.473637 1.494721 2.048202 2.065689 1.799292 2.146985 1.658222 1.888898 1.644721 1.146871 1.260535 1.132600 1.321864 1.466671 1.699638 1.722145 1.722764 1.091862 1.621231 1.576714 0.989534 1.522614 1.491328 1.216343 1.527839 1.060598 1.867977 1.519303 1.255756 1.577000 1.744481 1.244735 1.351771 1.508938 1.183739 1.454944 1.568914 1.489880 1.495394 1.396564 2.496596 2.217040 1.269616 1.774513 2.288245 2.570423 1.282111 2.502802 1.970031 3.098388 1.490766 2.219100 2.293827 1.929283 1.601665 1.934682 2.195462 2.288736 1.663850 2.733294 3.151854 2.010292 2.494914 2.651921 3.198052 2.658284 2.411730 2.663979 2.655091 2.640938 2.511394 2.622290 2.631605 2.729921 2.965330 2.714601 2.653969 2.807471 2.906140 3.095655 2.741501 2.953849 3.063123 2.766177 2.654526 2.965181 2.709342 2.471654 2.552420 2.619567 2.619963 2.912184 2.857531 2.549205 2.951040 2.848229 2.999797 2.902109 2.830873 2.916825 2.962171 2.940789 3.797943 4.824679 5.089130 5.232404 5.355425 57.411572 57.413652 57.405872 57.405513 57.402467 57.384676 57.389500 57.390515 57.392822 57.389811 80.073089 105.852638 105.848423 105.841213 105.841074 7.401936431048D+02 PT2878.700S Sun Dec 3 16:17:39 2017 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.308277 -0.470652 -0.220137 -0.238485 -0.428729 0.231721 -0.064738 0.027601 0.322827 -0.814244 -0.815677 0.180567 0.115315 -0.214292 -0.687073 0.337066 0.259362 0.240652 0.261824 0.305917 0.223471 0.245629 0.228899 0.228771 0.216202 0.228118 0.228658 0.379703 0.00000 -10.03108 -10.02978 -9.96894 -9.95907 -9.94686 -9.92869 -9.91914 -9.91230 -9.90145 -9.87904 -1.00372 -1.00072 -0.92624 -0.92239 -0.92056 -0.74468 -0.73242 -0.70306 -0.65739 -0.63891 -0.61826 -0.57676 -0.54148 -0.52249 -0.50082 -0.48503 -0.45097 -0.43785 -0.41576 -0.40979 -0.40359 -0.39683 -0.38361 -0.38248 -0.37811 -0.37236 -0.35906 -0.35612 -0.35341 -0.34737 -0.33835 -0.32668 -0.32095 -0.31634 -0.30823 -0.26672 -0.25520 -0.23014 -0.22868 -0.22375 -0.20640 -0.07256 -0.06532 0.03815 0.04165 0.04736 0.06792 0.07089 0.08199 0.09572 0.10178 0.11572 0.12738 0.13937 0.14462 0.15311 0.15822 0.15918 0.16639 0.17108 0.17161 0.18191 0.18576 0.19160 0.19745 0.20275 0.22954 0.23231 0.23913 0.24593 0.25023 0.26436 0.26875 0.27097 0.27898 0.28547 0.29419 0.30024 0.30268 0.31446 0.32618 0.33220 0.33481 0.35275 0.36778 0.37534 0.40192 0.40274 0.41324 0.42282 0.42647 0.45158 0.46130 0.47399 0.48597 0.49625 0.51326 0.52109 0.53100 0.53364 0.55435 0.58584 0.63733 0.66033 0.66159 0.70867 0.71138 0.72962 0.73570 0.76860 0.79937 0.79994 0.80907 0.83314 0.84383 0.84655 0.87370 0.87898 0.89542 0.90896 0.95273 0.95556 0.98816 1.00670 1.03466 1.04944 1.05839 1.06909 1.07397 1.07683 1.08924 1.09267 1.09632 1.14408 1.16984 1.20214 1.23762 1.25805 1.28379 1.31646 1.36082 1.45480 1.63125 1.68062 1.72988 1.74982 22.29585 22.46498 22.48853 22.55467 22.58772 22.61411 22.63069 22.65178 22.68680 22.78071 31.48048 41.47453 41.51744 41.55245 41.55814 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13239 0.85932 0.94561 0.90632 0.98855 1.15481 1.27221 0.20422 0.37374 0.48647 1.13237 0.85937 0.95122 0.90124 1.01154 1.15478 1.27539 0.24074 0.39421 0.53065 1.13253 0.85916 0.97500 0.86120 1.27602 1.06367 1.03640 0.41517 0.23880 0.38901 1.13253 0.85916 0.97361 0.86607 1.25231 1.08964 1.03315 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0.28286 0.50388 0.23532 0.51308 0.25750 0.51291 0.25702 0.50715 0.27650 0.50902 0.26428 0.50905 0.26452 0.47331 0.14799 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.323624 -0.451512 -0.246976 -0.261893 -0.444961 0.220098 -0.024871 0.057505 0.321878 -0.789557 -0.756421 0.172495 0.084274 -0.208957 -0.677428 0.341914 0.265126 0.243381 0.243456 0.260756 0.206850 0.260800 0.229424 0.230073 0.216348 0.226694 0.226431 0.378697 0.00000 7.08491539e-01 -2.04342172e+00 -7.10511618e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8008 -5.1939 -0.1806 5.5002 -76.0569 -89.3009 -88.1128 1.1608 0.0622 -0.1281 8.4333 -4.8107 -3.6226 1.1608 0.0622 -0.1281 17.5736 -24.5835 -4.2991 -8.8217 -49.4828 -3.1228 -5.7407 3.2092 -2.6094 0.1882 -3422.6252 -1171.4966 -111.9631 156.1647 8.6655 12.1879 -18.0135 5.5177 -17.1786 -983.5998 -697.4916 -210.6879 -10.9605 1.5933 11.0581 0 -743.6404024 9.596E-9 5.044E-5 6.2699431,-3.5766155,-2.6933276,0.8630315,0.0462554,-0.0952364 C01[X(C10H13N1O4)] 0.7084915 -2.0434217 -0.0710512 @ -0.000000129 -0.000047539 -0.000007481 -0.000049645 -0.000167345 -0.000001988 -0.000000884 -0.000003383 0.000005618 0.000055329 -0.000161125 -0.000012316 0.000059432 0.000028624 0.000028741 -0.000038374 0.000015762 -0.000030829 0.000036819 -0.000064486 0.000019602 0.000019271 -0.000042272 0.000016365 -0.000077744 0.000035665 -0.000025255 -0.000023552 0.000007868 0.000038776 -0.000000066 -0.000025672 -0.000006959 -0.000037089 0.000055506 -0.000001011 0.000012528 0.000342065 0.000018531 0.000019682 0.000012822 0.000006542 -0.000005990 -0.000010776 -0.000000300 -0.000012760 -0.000008992 -0.000016839 0.000003371 0.000005955 -0.000014840 0.000018046 0.000005686 -0.000014698 0.000013881 -0.000005973 -0.000006858 -0.000003436 0.000000903 0.000000179 0.000003000 0.000006629 0.000006606 -0.000000491 0.000004555 -0.000002317 -0.000002097 -0.000002757 0.000000097 -0.000001684 -0.000000848 -0.000000953 0.000002051 0.000002292 0.000000848 0.000000663 0.000002570 -0.000000695 0.000001908 0.000002191 0.000003508 0.000007962 0.000012074 -0.000002072 198.11129999999991 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000223279 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14878.inp" -scrdir="/scratch/" chk=000223279-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 000223279 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000341 0.000054 0.039759 0.012349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.607563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.0052772025 176 412 176 56 56 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 28 28 28 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 0 198.11129999999991 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.783305 0.000000 2.348621 6.895125 0.000000 6.732346 2.322207 6.041424 0.000000 2.663834 4.207303 3.682810 4.667157 0.000000 3.735617 3.777650 3.156565 3.039925 2.278353 0.000000 4.541312 2.398425 4.501427 2.433032 2.243899 1.449060 0.000000 2.353042 4.649697 2.437786 4.379484 1.410504 1.409180 2.284953 0.000000 4.029329 2.876531 4.731559 3.749774 1.372563 2.334537 1.427252 2.293984 0.000000 4.630865 4.582181 3.228250 3.028734 3.740121 1.502941 2.645060 2.601796 3.795903 0.000000 5.064680 2.894186 6.133177 4.566899 2.508690 3.814392 2.673000 3.719094 1.500149 5.238093 0.000000 1.419548 6.103822 1.257197 5.649541 2.494296 2.611462 3.725092 1.456974 3.665367 3.268901 4.989932 0.000000 5.991420 1.418249 5.728938 1.258992 3.664099 2.572901 1.459190 3.694042 2.583916 3.184176 3.308045 5.095957 0.000000 1.491042 8.261059 2.754015 8.076843 4.153483 5.040409 5.981614 3.729461 5.520299 5.692421 6.519114 2.462629 7.416844 0.000000 2.425080 8.988809 4.248101 9.136581 4.781555 6.158732 6.872952 4.765912 6.131150 7.009902 6.844148 3.742324 8.332083 1.525581 0.000000 2.334325 5.017117 3.986359 5.670147 1.020640 3.248492 3.238486 2.136572 2.145618 4.661916 2.808327 2.729396 4.624482 3.736167 4.071060 0.000000 4.285716 5.628688 2.439640 4.123724 4.081848 2.153459 3.525819 2.733102 4.466343 1.100568 5.958868 2.866183 4.251044 5.113378 6.536554 4.868104 0.000000 5.365583 4.559236 3.963088 2.789559 4.338275 2.157524 2.971333 3.323997 4.218586 1.104855 5.572234 4.033732 3.179931 6.420777 7.730220 5.280523 1.801396 0.000000 5.364839 4.559494 3.963944 2.787560 4.337985 2.157351 2.970947 3.323905 4.218110 1.104871 5.571736 4.033780 3.179257 6.420296 7.723977 5.279994 1.801394 1.759508 0.000000 5.778330 2.690796 6.742323 4.560595 3.240821 4.268989 3.026666 4.342346 2.156134 5.599846 1.103369 5.643225 3.348724 7.225721 7.560666 3.579466 6.391096 5.724436 5.989070 0.000000 4.824604 3.995220 6.286442 5.616481 2.621312 4.448275 3.536568 4.005921 2.159687 5.936072 1.104577 5.062940 4.362745 6.190394 6.279197 2.491943 6.520902 6.346773 6.345678 1.796017 0.000000 5.780119 2.687742 6.743973 4.556456 3.242433 4.268593 3.025286 4.343349 2.156106 5.598937 1.103337 5.644808 3.345424 7.227920 7.557524 3.581666 6.390692 5.987861 5.722925 1.762544 1.796199 0.000000 2.117187 8.608435 2.702206 8.260335 4.637998 5.252324 6.294383 4.048746 5.965136 5.734127 7.036612 2.717143 7.689372 1.105094 2.199254 4.330113 5.058777 6.323017 6.569297 7.622411 6.775176 7.830630 0.000000 2.117364 8.606097 2.677189 8.248500 4.640195 5.240876 6.288683 4.041266 5.966405 5.715330 7.043228 2.703942 7.682205 1.105031 2.199390 4.338324 5.035529 6.548553 6.306079 7.832736 6.785699 7.633239 1.788293 0.000000 3.395908 10.068204 4.881427 10.127053 5.862810 7.115621 7.912341 5.747716 7.220346 7.850635 7.949196 4.598054 9.369312 2.164808 1.105224 5.174432 7.272872 8.566991 8.561197 8.658739 7.371814 8.656249 2.546528 2.546356 0.000000 2.683941 8.842147 4.670725 9.147007 4.698328 6.253594 6.836139 4.865634 5.990671 7.208751 6.576141 4.023474 8.279974 2.180285 1.103754 3.913205 6.827993 8.016757 7.809290 7.393641 5.943870 7.171240 3.114731 2.548925 1.789270 0.000000 2.684677 8.845375 4.685744 9.158600 4.697138 6.264090 6.842331 4.872763 5.990377 7.224483 6.570001 4.033162 8.287567 2.180801 1.103802 3.905091 6.845898 7.833954 8.024620 7.170868 5.932770 7.382427 2.549048 3.115190 1.789172 1.792574 0.000000 7.716760 0.995318 7.669291 2.352407 5.177138 4.515172 3.236695 5.520158 3.862935 5.089399 3.838897 6.961081 1.960652 9.184024 9.956254 6.006785 6.176533 4.938761 4.938805 3.531529 4.928306 3.527764 9.501242 9.497420 11.029469 9.817634 9.822281 0.000000 C10H13NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,10,11,14,6,9,7,8,13,12,5,2,4,3,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:28OOO1O1NC3C3C3C3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s5s6;s5s7;s6;s9;s1s3s8;s2s4s7;s1;s14;s5;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2042738 0.3082578 0.2469605 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= 6786 NPrTT= 34807 LenC2= 6106 LenP2D= 20269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -743.269620851668 -743.083693632903 0.185927218765 -743.455796287730 -0.372102654828 -743.521168126801 -0.065371839070 -743.626844135172 -0.105676008372 -743.639514969175 -0.012670834002 -743.640268729538 -0.000753760363 -743.640419596725 -0.000150867187 -743.640449573524 -0.000029976799 -743.640452791296 -0.000003217772 -743.640402329443 0.000050461853 -743.640402365185 -0.000000035742 -743.640402540202 -0.000000175017 -743.640402589103 -0.000000048901 -743.640402616925 -0.000000027822 -743.640402617487 -0.000000000563 -743.640402617570 -0.000000000083 -743.640402617592 -0.000000000022 -743.640402618 18 7.401936150695e+02 -3.709257494360e+03 1.240418199470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094552. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 4.00D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 1.87D+02 2.25D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 6.09D-01 7.23D-02. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 3.18D-04 1.95D-03. 58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 3.03D-08 2.39D-05. 12 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 6.26D-12 3.07D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 1.24D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.677 1.732 143.915 0.126 -0.059 71.458 337.332 3.001 295.213 0.384 -0.270 111.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.300S Sun Dec 3 16:23:11 2017 -18.80375 -18.80117 -18.75578 -18.75405 -14.06364 -10.03108 -10.02978 -9.96894 -9.95907 -9.94686 -9.92869 -9.91914 -9.91230 -9.90145 -9.87904 -1.00372 -1.00072 -0.92624 -0.92240 -0.92056 -0.74468 -0.73242 -0.70306 -0.65739 -0.63891 -0.61826 -0.57677 -0.54148 -0.52249 -0.50082 -0.48504 -0.45097 -0.43785 -0.41576 -0.40979 -0.40359 -0.39683 -0.38361 -0.38248 -0.37811 -0.37236 -0.35906 -0.35612 -0.35341 -0.34737 -0.33835 -0.32668 -0.32095 -0.31634 -0.30823 -0.26672 -0.25520 -0.23014 -0.22868 -0.22375 -0.20640 -0.07256 -0.06532 0.03816 0.04165 0.04736 0.06792 0.07089 0.08199 0.09573 0.10178 0.11572 0.12738 0.13937 0.14461 0.15311 0.15822 0.15918 0.16639 0.17108 0.17161 0.18191 0.18576 0.19160 0.19746 0.20274 0.22954 0.23230 0.23913 0.24593 0.25023 0.26436 0.26875 0.27096 0.27897 0.28547 0.29419 0.30023 0.30267 0.31446 0.32617 0.33220 0.33481 0.35275 0.36778 0.37533 0.40192 0.40275 0.41323 0.42281 0.42646 0.45157 0.46130 0.47398 0.48597 0.49625 0.51325 0.52110 0.53100 0.53364 0.55434 0.58584 0.63733 0.66033 0.66159 0.70866 0.71138 0.72962 0.73570 0.76860 0.79936 0.79994 0.80907 0.83314 0.84383 0.84655 0.87370 0.87898 0.89542 0.90895 0.95272 0.95556 0.98816 1.00670 1.03467 1.04944 1.05839 1.06909 1.07397 1.07683 1.08923 1.09267 1.09632 1.14408 1.16984 1.20214 1.23761 1.25805 1.28379 1.31646 1.36082 1.45480 1.63125 1.68062 1.72988 1.74982 22.29585 22.46498 22.48853 22.55467 22.58772 22.61412 22.63069 22.65177 22.68680 22.78071 31.48047 41.47453 41.51744 41.55244 41.55814 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H -0.323628 -0.451505 -0.246977 -0.261892 -0.444998 0.220074 -0.024898 0.057573 0.321900 -0.789535 -0.756407 0.172467 0.084275 -0.208929 -0.677450 0.341926 0.265120 0.243372 0.243451 0.260749 0.206847 0.260798 0.229417 0.230067 0.216354 0.226699 0.226432 0.378698 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 O O O O N C C C C C C C C C C -0.323628 -0.072807 -0.246977 -0.261892 -0.103072 0.220074 -0.024898 0.057573 0.321900 -0.037592 -0.028013 0.172467 0.084275 0.250555 -0.007965 0.00000 -7.42532996e-01 2.03247539e+00 -1.81168274e-03 2.01676783e+02 1.73152512e+00 1.43915481e+02 1.25551499e-01 -5.86865038e-02 7.14581573e+01 -6.6495 -6.3751 -0.0008 -0.0005 0.0002 4.0509 40.4592 59.0032 64.4534 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 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 40.0760 58.9583 64.4112 81.1155 88.0274 98.1261 105.8805 119.9796 166.8937 173.1697 223.4050 246.4194 260.7636 261.1397 292.8676 324.6081 348.2879 359.9486 443.0809 462.9688 567.5162 570.1039 595.6096 618.1043 650.9169 674.7286 709.1696 727.4846 738.1173 753.5413 800.2650 807.7294 850.8931 985.2941 990.5143 1004.7495 1038.7959 1039.3027 1045.0648 1061.5443 1111.3538 1137.8383 1150.9955 1197.9973 1239.5697 1249.8658 1288.9062 1334.3512 1361.6957 1401.7417 1404.3457 1409.0511 1431.7710 1446.7469 1447.2853 1465.7358 1466.5798 1468.4751 1475.6990 1488.1023 1494.1695 1513.5738 1568.3016 1637.3107 1655.7689 2993.9015 2994.3401 2994.4618 3010.2491 3067.2334 3067.3786 3085.0536 3091.1112 3092.4141 3104.4788 3119.4167 3519.2351 3580.8346 3.5851 3.5610 3.7573 4.1721 2.2006 1.5834 1.0728 2.5500 3.0496 6.0752 3.7384 1.5819 2.6977 2.9664 4.8231 5.9069 4.2728 3.9625 6.2683 5.8361 1.3270 4.3178 3.6755 5.6513 3.2864 4.6476 1.1471 9.3769 6.8270 7.0566 1.1025 4.5765 3.6056 2.2233 2.2791 2.5013 3.8166 1.4665 1.5291 2.4964 2.2028 1.4663 2.3657 3.0824 1.6014 1.1309 3.4463 3.4790 1.5491 1.2787 1.2614 1.2678 4.4641 1.0438 1.3262 1.0405 1.3364 1.0458 1.0574 1.0899 2.5642 4.9942 5.6154 9.5546 8.4204 1.0368 1.0367 1.0367 1.0582 1.0998 1.1022 1.0970 1.0984 1.1004 1.1028 1.1006 1.0639 1.0809 0.0034 0.0073 0.0092 0.0162 0.0100 0.0090 0.0071 0.0216 0.0500 0.1073 0.1099 0.0566 0.1081 0.1192 0.2437 0.3667 0.3054 0.3025 0.7250 0.7370 0.2518 0.8268 0.7682 1.2721 0.8204 1.2466 0.3399 2.9239 2.1914 2.3608 0.4160 1.7592 1.5381 1.2717 1.3174 1.4877 2.4266 0.9333 0.9840 1.6574 1.6030 1.1185 1.8465 2.6064 1.4497 1.0409 3.3732 3.6496 1.6924 1.4803 1.4657 1.4830 5.3918 1.2872 1.6367 1.3171 1.6936 1.3287 1.3568 1.4221 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