Gaussian 09 GINC-KIMIK2025 CBGUSER 000294270 EM64L-G09RevD.01 23-Apr-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 278.20079999999984 0 1 AuxInfo=1/0/N:15,14,19,21,13,11,10,18,9,12,22,20,7,17,6,8,16,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s6;s3s6;s6;s7;s7;s8;s10s12;s9;s11s14;s1s2s3;s4;s17;s18;s5s17;s19;s4s21;s9;s10;s12;s11;s13;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21428.inp" -scrdir="/scratch/" chk=000294270.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 000294270 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 16 16 14 14 14 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 2 2 2 0 0 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 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 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 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 18 18 19 19 20 21 21 22 5 16 16 8 16 30 17 22 20 7 8 9 10 11 12 14 23 13 24 15 26 13 25 27 15 28 29 18 20 19 31 21 32 33 22 34 35 1.4043 1.4329 1.1983 1.4328 1.3999 1.0277 1.3681 1.3535 1.2992 1.4199 1.4479 1.4302 1.4306 1.4327 1.3806 1.3727 1.0908 1.3716 1.0882 1.3716 1.0895 1.4202 1.0951 1.0909 1.4245 1.0889 1.0894 1.406 1.4842 1.3993 1.0927 1.3956 1.0908 1.1069 1.408 1.0876 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 8 8 16 17 1 7 7 8 6 6 10 3 3 6 6 6 14 7 7 13 7 7 15 8 8 13 10 10 12 9 9 15 11 11 14 1 1 2 4 4 18 17 17 19 18 18 21 5 5 17 19 19 22 4 4 21 1 3 3 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 16 16 30 30 22 20 8 9 9 10 11 11 6 12 12 14 23 23 13 24 24 15 26 26 13 25 25 12 27 27 15 28 28 14 29 29 2 3 3 18 20 20 19 31 31 21 32 32 17 33 33 22 34 34 21 35 35 110.4169 124.5218 117.2566 118.1635 118.0107 110.744 117.8517 118.692 123.4563 120.0823 119.2251 120.6926 117.344 121.7092 120.9459 120.9478 119.2898 119.7624 120.2818 118.748 120.9702 120.6825 118.4376 120.8799 119.9514 121.4927 118.5559 120.887 120.9366 118.1764 120.2806 120.8871 118.8323 120.172 121.0037 118.8244 125.9535 103.5248 130.5076 122.5863 114.0495 123.3639 118.4533 120.4572 121.0895 119.554 119.9661 120.4799 118.7815 125.872 115.3455 118.6572 120.9908 120.352 122.7385 115.9851 121.2764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 5 5 16 16 30 30 8 8 30 30 22 22 17 17 1 1 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 3 3 6 6 6 6 23 23 7 7 24 24 7 7 26 26 8 8 25 25 9 9 28 28 4 4 20 20 4 4 18 18 17 17 31 31 18 18 32 32 19 19 34 34 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 5 16 16 8 8 8 8 16 16 16 16 17 17 22 22 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 2 3 6 12 6 12 1 2 1 2 18 20 21 35 17 33 10 11 10 11 3 12 3 12 14 23 14 23 13 24 13 24 15 26 15 26 13 25 13 25 15 28 15 28 12 27 12 27 14 29 14 29 10 27 10 27 11 29 11 29 19 31 19 31 5 33 5 33 21 32 21 32 22 34 22 34 4 35 4 35 -173.7011 13.2991 -167.9521 177.0249 -3.3202 -0.1451 179.5097 -174.4535 4.2145 2.6929 -178.6391 0.1056 179.8963 -0.0708 179.9526 -178.9702 0.6654 0.0551 -179.9708 -179.9492 0.0249 179.6102 -0.0474 -0.3853 179.9571 -0.0117 179.9987 179.9838 -0.0058 -0.0261 179.9774 -179.9998 0.0037 -0.0177 179.9766 179.9563 -0.0495 -179.6328 0.2922 0.0097 179.9347 -0.0094 179.9968 179.9801 -0.0136 -0.0131 -179.9893 179.9832 0.0071 -0.0034 179.9965 -179.9975 0.0024 0.0213 179.9981 -179.9058 0.071 0.0172 -179.9828 -179.9889 0.0111 -0.0768 179.9504 -179.8479 0.1793 174.5119 -5.1614 -5.6993 174.6274 0.0108 -179.995 179.9835 -0.0224 0.0216 179.9992 -179.9725 0.0051 0.0086 179.984 -179.9692 0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 9682 LenP2D= 30704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.88D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00851 0.01080 0.01266 0.01464 0.01595 0.01613 0.01676 0.01680 0.01705 0.01721 0.01868 0.01933 0.01967 0.02005 0.02030 0.02046 0.02055 0.02059 0.02075 0.02085 0.02096 0.02102 0.02124 0.02130 0.02172 0.02175 0.02244 0.02277 0.02368 0.04381 0.06708 0.14549 0.15828 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16015 0.16032 0.16311 0.21434 0.21940 0.22029 0.22090 0.22120 0.22334 0.22642 0.23486 0.23899 0.24410 0.24685 0.24867 0.24966 0.25116 0.26465 0.27402 0.32980 0.33475 0.33920 0.34015 0.34508 0.34708 0.34715 0.34731 0.34867 0.34900 0.34967 0.35015 0.35085 0.35360 0.36751 0.37713 0.38690 0.39795 0.40311 0.40801 0.41092 0.41410 0.42810 0.43051 0.43853 0.44235 0.45481 0.45964 0.46940 0.48270 0.48577 0.49780 0.50755 0.52899 0.54858 0.58844 0.70342 0.96647 RFO step: Lambda=-1.95833673D-07. 1 2 3 0.00149159 0.00000199 0.00000000 0.00000083 0.00000004 0.00000004 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 R31 R32 R33 R34 R35 R36 R37 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.76849 2.74446 2.34552 2.68633 2.61443 1.92865 2.59796 2.57566 2.48289 2.74074 2.74202 2.71336 2.70830 2.71108 2.65246 2.64088 2.07297 2.63499 2.07062 2.63636 2.07206 2.69391 2.06281 2.06957 2.70042 2.06975 2.06953 2.68820 2.78626 2.66145 2.06718 2.67655 2.06915 2.07743 2.67308 2.06820 2.07088 1.95213 2.22665 2.05807 1.99847 2.05125 1.89678 2.06263 2.06114 2.15941 2.09313 2.08027 2.10979 2.05342 2.12599 2.10378 2.11851 2.11704 2.04763 2.09626 2.07741 2.10952 2.11686 2.06541 2.10092 2.09676 2.08780 2.09863 2.11382 2.09934 2.07003 2.10068 2.09220 2.09031 2.08891 2.10318 2.09110 2.19467 1.82327 2.26525 2.14486 1.99805 2.14028 2.06904 2.08348 2.13066 2.07872 2.10076 2.10371 2.08597 2.16373 2.03348 2.06897 2.11661 2.09760 2.15354 2.01993 2.10972 -3.13756 -0.00156 3.13987 3.13221 -0.00957 -0.00837 3.13304 -3.13862 0.00281 0.00199 -3.13977 -0.00016 3.14079 0.00021 -3.14139 3.14030 0.00022 0.00110 -3.14078 -3.13996 0.00135 3.14012 -0.00129 -0.00204 3.13973 -0.00141 3.13863 3.14075 -0.00239 -0.00001 3.14137 -3.14132 0.00006 -0.00042 3.14134 3.14089 -0.00054 -3.14101 0.00139 0.00040 -3.14040 0.00050 3.14138 -3.13960 0.00127 -0.00093 3.14129 3.14089 -0.00009 -0.00051 3.14144 3.14091 -0.00031 0.00074 -3.14146 3.14153 -0.00068 0.00048 -3.14148 -3.14039 0.00083 0.00001 3.14142 -3.14089 0.00052 -3.13917 0.00102 0.00178 -3.14121 0.00009 -3.14151 -3.14131 0.00028 -0.00004 3.14152 3.14156 -0.00006 -0.00012 3.14149 3.14150 -0.00007 0.00000 0.00009 0.00004 -0.00002 -0.00008 0.00006 0.00000 -0.00001 0.00009 -0.00003 -0.00008 -0.00009 -0.00003 -0.00005 -0.00003 -0.00003 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 -0.00008 0.00003 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 -0.00001 -0.00007 0.00000 -0.00005 -0.00001 0.00000 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00010 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00006 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00017 0.00022 -0.00009 -0.00009 0.00006 0.00003 0.00000 0.00006 0.00002 0.00000 -0.00009 -0.00006 -0.00007 0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00012 0.00001 -0.00001 -0.00012 -0.00001 -0.00003 -0.00001 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0.00001 -0.00006 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00010 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00017 0.00046 0.00015 0.00044 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00004 0.00000 0.00004 -0.00002 0.00000 -0.00006 -0.00003 -0.00039 0.00019 -0.00003 -0.00004 -0.00018 0.00006 0.00001 -0.00002 0.00006 -0.00004 -0.00017 -0.00009 0.00003 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00017 0.00002 0.00015 0.00000 0.00042 -0.00002 0.00012 -0.00010 -0.00003 -0.00006 0.00009 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 0.00011 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00009 -0.00003 -0.00001 0.00005 -0.00001 -0.00006 0.00007 0.00003 -0.00006 0.00003 -0.00009 -0.00007 0.00016 -0.00004 0.00000 0.00004 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00013 0.00007 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-0.00007 -0.00002 0.00002 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00007 -0.00005 -0.00004 0.00038 0.00000 0.00006 -0.00005 -0.00005 -0.00004 0.00009 0.00006 -0.00011 0.00005 -0.00003 0.00009 -0.00006 0.00005 0.00002 -0.00007 0.00001 0.00002 -0.00003 -0.00002 -0.00013 0.00015 -0.00002 -0.00002 0.00004 0.00001 -0.00012 0.00011 -0.00001 -0.00006 0.00007 -0.00026 0.00002 0.00024 -0.00005 0.00003 0.00002 0.00006 -0.00012 0.00005 -0.00003 0.00002 0.00000 0.00010 -0.00023 0.00013 0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00075 -0.00088 -0.00079 0.00255 0.00285 0.00261 0.00291 -0.00031 -0.00021 -0.00037 -0.00027 -0.00004 -0.00010 0.00008 0.00002 0.00058 -0.00006 -0.00046 -0.00034 -0.00052 -0.00040 0.00091 0.00061 0.00098 0.00068 0.00036 0.00092 0.00030 0.00085 -0.00001 0.00004 -0.00013 -0.00008 0.00014 0.00009 0.00026 0.00021 -0.00061 -0.00069 -0.00030 -0.00038 -0.00006 0.00010 -0.00059 -0.00043 0.00034 0.00013 0.00029 0.00008 0.00017 0.00001 0.00023 0.00007 -0.00019 0.00002 -0.00011 0.00010 -0.00022 -0.00006 -0.00038 -0.00022 -0.00001 -0.00004 0.00006 0.00003 0.00011 0.00071 0.00005 0.00064 0.00003 0.00002 0.00005 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00007 0.00000 -0.00008 -0.00001 2.76805 2.74483 2.34571 2.68620 2.61416 1.92878 2.59801 2.57565 2.48301 2.74072 2.74185 2.71319 2.70827 2.71100 2.65245 2.64088 2.07297 2.63495 2.07058 2.63634 2.07203 2.69377 2.06287 2.06955 2.70032 2.06973 2.06949 2.68819 2.78618 2.66136 2.06718 2.67649 2.06912 2.07745 2.67301 2.06816 2.07090 1.95215 2.22663 2.05814 1.99842 2.05121 1.89716 2.06263 2.06120 2.15936 2.09307 2.08023 2.10988 2.05348 2.12587 2.10383 2.11848 2.11713 2.04757 2.09630 2.07744 2.10945 2.11686 2.06543 2.10089 2.09674 2.08767 2.09878 2.11380 2.09932 2.07006 2.10069 2.09208 2.09042 2.08890 2.10311 2.09117 2.19441 1.82330 2.26548 2.14481 1.99808 2.14029 2.06910 2.08337 2.13071 2.07869 2.10078 2.10371 2.08607 2.16350 2.03362 2.06899 2.11663 2.09757 2.15357 2.01994 2.10967 -3.13832 -0.00245 3.13908 3.13475 -0.00672 -0.00576 3.13595 -3.13893 0.00260 0.00162 -3.14004 -0.00020 3.14068 0.00030 -3.14138 3.14088 0.00016 0.00064 -3.14112 -3.14048 0.00095 3.14103 -0.00067 -0.00106 3.14041 -0.00105 3.13955 3.14105 -0.00153 -0.00002 3.14141 -3.14144 -0.00001 -0.00027 3.14143 3.14115 -0.00033 3.14157 0.00070 0.00010 -3.14078 0.00045 3.14148 -3.14019 0.00085 -0.00058 3.14142 3.14118 -0.00001 -0.00034 3.14146 3.14114 -0.00024 0.00055 -3.14144 3.14142 -0.00058 0.00026 -3.14153 -3.14077 0.00062 0.00000 3.14138 -3.14083 0.00055 -3.13906 0.00172 0.00183 -3.14057 0.00011 -3.14150 -3.14126 0.00032 -0.00003 3.14155 3.14158 -0.00003 -0.00018 3.14149 3.14142 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000026 0.006092 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.631124e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 15 17 17 18 18 19 19 20 21 21 22 5 16 16 8 16 30 17 22 20 7 8 9 10 11 12 14 23 13 24 15 26 13 25 27 15 28 29 18 20 19 31 21 32 33 22 34 35 1.465 1.4523 1.2412 1.4215 1.3835 1.0206 1.3748 1.363 1.3139 1.4503 1.451 1.4358 1.4332 1.4346 1.4036 1.3975 1.097 1.3944 1.0957 1.3951 1.0965 1.4256 1.0916 1.0952 1.429 1.0953 1.0951 1.4225 1.4744 1.4084 1.0939 1.4164 1.0949 1.0993 1.4145 1.0944 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 8 8 16 17 1 7 7 8 6 6 10 3 3 6 6 6 14 7 7 13 7 7 15 8 8 13 10 10 12 9 9 15 11 11 14 1 1 2 4 4 18 17 17 19 18 18 21 5 5 17 19 19 22 4 4 21 1 3 3 3 4 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 19 19 19 20 20 20 21 21 21 22 22 22 16 16 30 30 22 20 8 9 9 10 11 11 6 12 12 14 23 23 13 24 24 15 26 26 13 25 25 12 27 27 15 28 28 14 29 29 2 3 3 18 20 20 19 31 31 21 32 32 17 33 33 22 34 34 21 35 35 111.849 127.5775 117.9186 114.5038 117.5281 108.6775 118.18 118.0947 123.7253 119.9274 119.1907 120.8819 117.6525 121.81 120.5376 121.3817 121.2976 117.3206 120.1066 119.0271 120.8663 121.2869 118.3393 120.3737 120.1354 119.622 120.2426 121.113 120.2833 118.6037 120.36 119.8741 119.7659 119.6859 120.5031 119.811 125.7451 104.4658 129.7891 122.8912 114.48 122.6288 118.5474 119.3748 122.0778 119.1016 120.3647 120.5337 119.5171 123.9728 116.51 118.5431 121.2731 120.1838 123.3886 115.7335 120.8778 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 16 5 5 16 16 30 30 8 8 30 30 22 22 17 17 1 1 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 3 3 6 6 6 6 23 23 7 7 24 24 7 7 26 26 8 8 25 25 9 9 28 28 4 4 20 20 4 4 18 18 17 17 31 31 18 18 32 32 19 19 34 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 5 16 16 8 8 8 8 16 16 16 16 17 17 22 22 20 20 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 20 2 3 6 12 6 12 1 2 1 2 18 20 21 35 17 33 10 11 10 11 3 12 3 12 14 23 14 23 13 24 13 24 15 26 15 26 13 25 13 25 15 28 15 28 12 27 12 27 14 29 14 29 10 27 10 27 11 29 11 29 19 31 19 31 5 33 5 33 21 32 21 32 22 34 22 34 4 35 4 -179.7691 -0.0894 179.9015 179.4622 -0.5485 -0.4794 179.5099 -179.8294 0.161 0.1138 -179.8957 -0.0092 179.954 0.0123 -179.9886 179.9258 0.0126 0.0628 -179.9535 -179.9063 0.0775 179.9157 -0.0738 -0.1172 179.8934 -0.0808 179.8305 179.952 -0.1367 -0.0007 179.987 -179.9841 0.0036 -0.0239 179.9854 179.9597 -0.031 180.0336 0.0794 0.0227 -179.9315 0.0289 179.9878 -179.8858 0.073 -0.053 179.9825 179.9595 -0.005 -0.0295 179.9915 179.9611 -0.018 0.0423 -179.9926 179.9962 -0.0387 0.0276 -179.9933 -179.9313 0.0478 0.0008 179.99 -179.9595 0.0297 -179.8612 0.0583 0.1021 -179.9784 0.0049 -179.9953 -179.984 0.0158 -0.0022 179.9961 179.9981 -0.0036 -0.0068 179.9941 179.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:15,14,19,21,13,11,10,18,9,12,22,20,7,17,6,8,16,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s6;s3s6;s6;s7;s7;s8;s10s12;s9;s11s14;s1s2s3;s4;s17;s18;s5s17;s19;s4s21;s9;s10;s12;s11;s13;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346380 0.000000 2.225094 2.361101 0.000000 4.610048 6.196011 6.825199 0.000000 1.404346 2.661979 3.485924 3.578291 0.000000 4.643302 4.428288 2.460695 9.195349 5.944452 0.000000 5.968301 5.390146 3.749721 10.557034 7.217183 1.419860 0.000000 3.618773 3.003314 1.432815 8.225452 4.794706 1.447854 2.456239 0.000000 4.744268 5.198868 2.895583 9.031333 6.126320 1.430232 2.451832 2.534773 0.000000 6.412626 5.295478 4.246183 11.008845 7.512225 2.469570 1.430567 2.813653 3.766315 0.000000 7.092578 6.759215 4.921361 11.606961 8.404604 2.460716 1.432722 3.770913 2.806036 2.488289 0.000000 4.321489 2.878392 2.457360 8.807219 5.246503 2.461356 2.822052 1.380634 3.785833 2.428598 4.254773 0.000000 5.728063 4.231916 3.752489 10.227158 6.664488 2.834234 2.430353 2.425068 4.263711 1.371588 3.739222 1.420186 0.000000 6.062953 6.559327 4.268117 10.209398 7.450103 2.439052 2.818637 3.781470 1.372664 4.249204 2.423748 4.900194 5.080846 0.000000 7.132749 7.245901 5.124540 11.455275 8.503897 2.826475 2.437091 4.273358 2.426004 3.742001 1.371579 5.092297 4.867181 1.424539 0.000000 1.432908 1.198321 1.399861 5.861024 2.330105 3.782306 4.959230 2.507181 4.289896 5.184854 6.224163 2.952662 4.371998 5.662362 6.510930 0.000000 3.624822 4.925613 5.825501 1.368128 2.397407 8.261360 9.574402 7.175625 8.272404 9.908912 10.710356 7.631796 9.046086 9.529283 10.691465 4.725483 0.000000 4.281601 4.928633 6.331250 2.433248 2.885476 8.788505 10.011595 7.561714 9.003128 10.156319 11.246496 7.777650 9.150932 10.318024 11.381118 5.061997 1.406028 0.000000 5.670009 6.260482 7.728305 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3.715552 6.037417 5.504845 4.311392 5.939784 0.000000 4.028364 4.280895 5.934279 3.429724 2.585255 8.376912 9.583625 7.094403 8.699951 9.658519 10.854151 7.231337 8.591976 10.063004 11.073537 4.599114 2.178725 1.093902 2.194659 2.769186 3.443482 3.869928 8.022401 10.683795 6.444473 11.760964 8.897621 10.454152 12.120502 6.213308 0.000000 6.452048 6.794707 8.457230 3.938295 4.987178 10.907750 12.126024 9.636775 11.168570 12.184974 13.389283 9.746285 11.084682 12.509930 13.569872 7.136713 3.434182 2.177501 1.094945 4.711506 2.186506 3.433967 10.427759 13.198467 8.914389 14.302737 11.322212 12.828142 14.602957 8.668908 2.542880 0.000000 2.444190 4.645191 4.541094 2.548867 2.132859 6.738335 8.172180 5.962323 6.427010 8.811568 9.108604 6.826346 8.223162 7.580832 8.863972 3.887471 2.197599 3.496390 4.631107 1.099330 4.802760 3.910651 5.452191 9.906852 6.579465 10.167480 8.954132 7.633607 9.769263 4.138748 3.850999 5.615108 0.000000 7.511546 8.521847 9.718074 3.422553 6.153406 12.151747 13.491162 11.044382 12.129757 13.778224 14.627103 11.421163 12.822782 13.370615 14.581488 8.546226 3.870825 3.437702 2.193927 5.341934 1.094443 2.180693 11.234912 14.841409 10.730815 15.621841 13.214556 13.489413 15.542784 9.676092 4.369545 2.540807 5.863353 0.000000 6.725486 8.372048 8.951948 2.087023 5.667807 11.244294 12.665345 10.362363 10.939774 13.203277 13.632722 11.032345 12.457371 12.044222 13.362860 8.027915 3.315033 3.872609 3.437345 4.483652 2.189269 1.095863 9.936841 14.296445 10.553211 14.688213 13.040244 11.982698 14.233626 8.652659 4.964621 4.357551 4.524888 2.527203 0.000000 0.9016383 0.0873671 0.0796497 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 9590 LenP2D= 30461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.07D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -968.673426986634 -968.523695301770 0.149731684864 -968.902384295821 -0.378688994051 -968.912067983451 -0.009683687629 -968.969989654330 -0.057921670879 -969.017778763465 -0.047789109135 -969.018969915092 -0.001191151628 -969.019249109501 -0.000279194408 -969.019303294166 -0.000054184665 -969.019309300413 -0.000006006247 -969.019225483614 0.000083816799 -969.019224556084 0.000000927530 -969.019225919813 -0.000001363729 -969.019225958611 -0.000000038799 -969.019226002391 -0.000000043780 -969.019226006366 -0.000000003974 -969.019226006596 -0.000000000230 -969.019226006617 -0.000000000021 -969.019226006633 -0.000000000016 -969.019226007 19 9.651881769344e+02 -5.288473624164e+03 1.839141251514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10425634e-01 2.75960114e-01 -3.77031200e-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 30 31 32 33 34 35 8 8 7 7 7 6 6 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 1 1 1 -0.015097863 0.012837561 -0.005685161 0.013877839 -0.050073949 0.036940194 -0.004819119 -0.006956692 0.006957853 -0.003236438 0.007563966 -0.002686976 0.019078955 -0.012551643 0.005297412 0.014021685 0.001481258 -0.000912562 -0.015299475 -0.006011559 0.004211339 0.011833032 0.016528424 -0.012966370 0.015668361 -0.008086262 0.006347198 -0.014164544 0.006063900 -0.004905914 0.000673944 -0.012769601 0.009521702 0.003735058 -0.016001986 0.012048666 0.010316236 -0.007930747 0.006537984 -0.011664381 0.009203542 -0.007212568 -0.002968132 0.013602428 -0.010207366 -0.032583270 0.053143743 -0.041122493 -0.011875239 0.008513130 -0.003104354 -0.004681337 -0.009693161 0.004614686 -0.001369242 -0.011534225 0.005569813 0.018698809 0.009017371 -0.004864592 0.010349042 0.006530937 -0.004009073 0.003836292 0.003926340 -0.002309123 0.001025303 0.004623172 -0.003309088 -0.004779649 -0.001713732 0.001114465 -0.001512236 0.003060899 -0.002541955 -0.003955873 -0.001737636 0.001205969 -0.000866947 -0.002226635 0.001643356 0.001340991 0.003435331 -0.002530802 -0.003793796 0.001226410 -0.001008759 0.005860732 -0.006447501 0.004993711 -0.001942387 0.000767582 -0.000177151 0.001187399 -0.002378035 0.001140952 -0.001518348 -0.004739864 0.001358945 0.004774582 0.000004766 -0.000306993 -0.000149986 -0.000677533 0.000357056 0.053143743 0.012124293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -969.029550686883 -969.029581092520 -0.000030405637 -969.029581134670 -0.000000042151 -969.029581269119 -0.000000134449 -969.029581400333 -0.000000131214 -969.029581404921 -0.000000004588 -969.029581405254 -0.000000000333 -969.029581405272 -0.000000000018 -969.029581405312 -0.000000000040 -969.029581405 9 9.643864725877e+02 -5.257989220006e+03 1.824401668545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.836590 -18.763834 -14.071464 -14.057756 -14.014456 -10.059015 -9.965504 -9.965047 -9.955282 -9.950421 -9.937726 -9.932060 -9.930698 -9.929190 -9.924734 -9.921007 -9.916947 -9.914377 -9.913754 -9.910465 -9.906636 -9.905004 -1.032277 -0.963712 -0.890553 -0.882031 -0.823426 -0.796821 -0.751376 -0.745259 -0.717301 -0.705736 -0.680338 -0.664091 -0.621442 -0.596073 -0.583347 -0.573813 -0.565486 -0.535679 -0.526211 -0.510133 -0.486184 -0.471606 -0.464753 -0.446525 -0.444975 -0.436755 -0.425410 -0.424817 -0.418775 -0.400148 -0.396372 -0.392438 -0.382939 -0.380011 -0.374806 -0.365116 -0.363689 -0.359593 -0.343566 -0.339682 -0.339302 -0.308337 -0.308152 -0.305113 -0.285337 -0.280187 -0.269166 -0.252869 -0.242709 -0.240750 -0.230000 -0.228854 -0.219749 -0.189213 -0.104793 -0.077188 -0.071224 -0.048218 -0.032420 -0.017975 -0.001491 0.006993 0.046029 0.046486 0.080836 0.081920 0.098115 0.102866 0.110082 0.118761 0.119762 0.121138 0.125531 0.131124 0.138094 0.144546 0.149737 0.153098 0.172387 0.177011 0.188590 0.191983 0.196127 0.210654 0.217590 0.220099 0.225397 0.236343 0.240072 0.243320 0.247517 0.251733 0.254137 0.268565 0.269889 0.281428 0.288461 0.291224 0.296373 0.298065 0.307530 0.315162 0.316376 0.318568 0.326885 0.336765 0.337122 0.342512 0.346989 0.351459 0.355509 0.356111 0.365453 0.368910 0.369156 0.373772 0.378452 0.382538 0.387510 0.392708 0.395616 0.396471 0.400266 0.410802 0.417113 0.418978 0.424268 0.430584 0.436636 0.439613 0.455243 0.466845 0.474828 0.483026 0.486882 0.516682 0.522745 0.527761 0.543609 0.559402 0.565509 0.572295 0.576378 0.579984 0.595574 0.600557 0.606931 0.611365 0.624357 0.634352 0.636016 0.639903 0.649993 0.667754 0.673229 0.686124 0.699319 0.706373 0.743210 0.763748 0.781861 0.803267 0.813426 0.828582 0.836084 0.855756 0.873812 0.877364 0.895990 0.906911 0.924181 0.936436 0.947475 0.957746 0.966980 0.985800 0.992391 1.000517 1.016249 1.021971 1.057108 1.085541 1.095657 1.134134 1.157338 1.176976 1.181425 1.188406 1.203950 1.230745 1.260144 1.284270 1.316344 1.334997 1.360020 1.403006 1.430371 1.452499 1.461817 1.480372 1.662189 1.717912 22.254454 22.283980 22.375434 22.458007 22.472202 22.515774 22.562639 22.567904 22.597691 22.613718 22.620932 22.653296 22.682962 22.711150 22.714773 22.759462 22.784139 31.441597 31.485800 31.523507 41.480862 41.523133 29.116046 29.117000 22.047348 22.044321 22.046089 15.958635 15.955418 15.955975 15.952220 15.955726 15.955937 15.955517 15.953519 15.954359 15.953777 15.954534 15.955697 15.955327 15.954736 15.955340 15.954310 15.954079 2.423281 2.662852 2.051026 1.846843 2.106998 1.596034 1.536739 1.695970 1.687859 1.734668 1.639823 1.695102 1.728588 1.662559 1.585105 1.498771 1.527480 1.634107 1.622687 1.469887 1.450281 1.248810 1.439013 1.234186 1.748567 1.526886 1.481288 1.507865 1.866942 1.404752 1.334663 1.336814 1.141074 1.449138 2.067027 1.130846 1.628534 1.332634 1.373478 1.468444 1.365005 1.320271 1.447502 1.478857 1.189351 1.575805 1.414554 2.102162 1.448767 2.479902 1.528317 1.357395 1.870710 1.431106 1.732409 1.494694 1.548043 1.434609 1.929311 1.686579 3.133117 1.924074 1.503856 1.635025 1.880560 2.502374 1.429025 1.244356 1.285673 1.211145 1.299154 1.301210 1.145854 1.838510 1.395947 1.143000 1.486781 1.365595 1.533942 1.550744 1.610729 1.330510 1.692307 1.324856 1.042766 1.541730 1.230896 1.177176 1.277663 1.201323 1.537942 1.722628 1.262857 1.266347 1.708552 1.768610 1.213551 1.341709 1.356342 1.541103 1.958318 2.009445 1.340109 1.325556 2.154469 1.666528 2.336001 1.461154 1.776627 1.556725 1.422750 1.582916 2.117481 2.085805 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105.846686 105.843870 9.643864725876D+02 PT2926.400S 2018-04-23T06:31:40.000+02:00 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 30 31 32 33 34 35 O O N N N C C 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 H H H -0.295452 -0.174557 -0.499623 -0.041570 0.085907 0.149230 0.428525 0.358012 -0.324859 -0.467389 -0.423275 -0.381296 -0.240966 -0.279534 -0.240828 0.236017 0.128997 -0.277134 -0.178802 -0.311186 -0.170246 -0.360840 0.189756 0.242275 0.294530 0.244438 0.232516 0.234611 0.234194 0.330041 0.282133 0.245938 0.268631 0.237616 0.244194 0.00000 -10.05902 -9.96550 -9.96505 -9.95528 -9.95042 -9.93773 -9.93206 -9.93070 -9.92919 -9.92473 -9.92101 -9.91695 -9.91438 -9.91375 -9.91047 -9.90664 -9.90500 -1.03228 -0.96371 -0.89055 -0.88203 -0.82343 -0.79682 -0.75138 -0.74526 -0.71730 -0.70574 -0.68034 -0.66409 -0.62144 -0.59607 -0.58335 -0.57381 -0.56549 -0.53568 -0.52621 -0.51013 -0.48618 -0.47161 -0.46475 -0.44652 -0.44498 -0.43675 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13255 0.85909 0.96391 0.93153 0.92229 1.19231 1.24284 0.21921 0.40909 0.45161 1.13254 0.85915 0.97965 0.84538 1.28161 1.04643 1.05229 0.40595 0.27691 0.33330 1.15906 0.83120 0.81962 0.73805 0.96056 1.06029 1.12018 0.11897 0.28525 0.37975 1.15979 0.83027 0.89110 0.76071 0.97588 1.01942 0.91662 -0.03214 0.25283 0.27150 1.16030 0.82968 0.94077 0.82260 0.73483 1.04621 0.95642 -0.03263 0.21856 0.25017 1.17430 0.81381 0.74723 0.49394 0.90663 0.87502 0.83514 -0.13211 0.00179 0.11727 1.17436 0.81383 0.75648 0.44582 0.90895 0.87581 0.81988 -0.31492 -0.01335 0.10009 1.17436 0.81396 0.76215 0.31818 0.81459 0.90179 0.85837 -0.08746 -0.00568 0.10703 1.17435 0.81404 0.74941 0.53344 0.93107 0.86884 0.82019 0.15364 0.10137 0.18819 1.17436 0.81404 0.75077 0.55430 0.94101 0.86418 0.81536 0.20575 0.14585 0.20186 1.17439 0.81400 0.75380 0.55522 0.92856 0.87203 0.81021 0.14516 0.16203 0.20766 1.17432 0.81409 0.74887 0.56697 0.95157 0.86567 0.81611 0.10947 0.14296 0.19382 1.17440 0.81410 0.75364 0.54142 0.91393 0.88155 0.81229 -0.04496 0.17370 0.21141 1.17441 0.81412 0.75366 0.53930 0.90997 0.88058 0.81420 -0.00875 0.18192 0.21327 1.17441 0.81415 0.75451 0.52885 0.92487 0.87210 0.81074 0.08978 0.09811 0.17463 1.17451 0.81430 0.80152 0.13665 0.83145 0.82669 0.80870 0.14220 0.09295 0.12227 1.17440 0.81407 0.77141 0.36957 0.89706 0.85773 0.81843 -0.07994 0.09003 0.15818 1.17438 0.81408 0.75756 0.53224 0.93530 0.87268 0.80466 0.04276 0.15154 0.18439 1.17444 0.81415 0.76072 0.51172 0.92451 0.87319 0.79876 -0.02000 0.14831 0.19206 1.17442 0.81401 0.77952 0.52035 0.90743 0.87394 0.80696 0.05771 0.16941 0.18614 1.17442 0.81417 0.75933 0.50996 0.94656 0.85780 0.80073 0.13721 0.02709 0.13804 1.17444 0.81418 0.77068 0.49306 0.87405 0.88911 0.81597 0.14008 0.18054 0.20127 0.52099 0.28722 0.51549 0.24479 0.50686 0.19733 0.51565 0.24394 0.51560 0.25481 0.51591 0.25372 0.51567 0.25268 0.49168 0.17471 0.50899 0.20944 0.51402 0.24117 0.50405 0.22120 0.51294 0.25206 0.51578 0.23910 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 30 31 32 33 34 35 O O N N N C C 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 H H H -0.324435 -0.213199 -0.472928 -0.045981 0.073098 0.166984 0.433034 0.342719 -0.334541 -0.467478 -0.423058 -0.383857 -0.231476 -0.272678 -0.242147 0.248764 0.129045 -0.269604 -0.177878 -0.289882 -0.165317 -0.353381 0.191791 0.239714 0.295808 0.240407 0.229591 0.230360 0.231658 0.333614 0.281572 0.244812 0.274750 0.235000 0.245119 0.00000 2.69895241e-01 4.90296924e-01 -3.38671948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6860 1.2462 -0.8608 1.6627 -79.4232 -124.7885 -129.6873 -4.7440 3.3579 -6.1982 31.8765 -13.4889 -18.3876 -4.7440 3.3579 -6.1982 181.0053 -36.8967 -7.7301 -25.3924 -32.0806 16.7573 -7.4839 -13.0033 -4.4224 22.6080 -11741.5719 -1152.4486 -657.8237 -307.3098 238.6483 -257.7794 298.1491 173.3655 348.7478 -2682.0063 -2779.3037 -263.8014 -136.3924 76.9963 -86.4659 0 -969.0295814 5.26E-9 4.149E-5 23.6993897,-10.0286426,-13.6707472,-3.527056,2.4965001,-4.6082305 C01 [X(C17H13N3O2)] 0.2698952 0.4902969 -0.3386719 @ 0.000073286 0.000015274 -0.000009866 0.000045966 -0.000020293 0.000016313 0.000089495 -0.000080898 0.000059342 0.000012142 -0.000008549 -0.000002513 -0.000104548 0.000007898 0.000002838 0.000030358 0.000024812 -0.000037506 -0.000051054 -0.000005151 0.000006793 -0.000086001 0.000032534 -0.000021924 -0.000007780 -0.000041053 0.000039668 0.000054782 0.000011400 -0.000010743 0.000036306 0.000009614 -0.000006748 -0.000081950 -0.000001555 0.000032499 0.000031493 0.000039648 -0.000027665 -0.000055372 -0.000021431 0.000014612 0.000054101 0.000002527 -0.000007251 -0.000212905 -0.000016869 -0.000009923 -0.000027299 -0.000027009 -0.000011067 0.000093274 0.000007079 -0.000013546 -0.000039009 0.000025125 -0.000013059 0.000158717 0.000044181 0.000014315 -0.000042841 -0.000005947 0.000003648 0.000023501 -0.000037885 0.000036579 -0.000007509 -0.000011588 -0.000016444 0.000023870 0.000002704 0.000005733 0.000037806 0.000002271 -0.000010513 0.000012699 0.000016556 -0.000012745 -0.000015344 0.000014394 -0.000006362 0.000021951 -0.000017518 0.000006875 0.000007251 -0.000019422 0.000013615 -0.000011823 0.000059810 -0.000021157 -0.000010546 0.000005764 0.000002097 -0.000001138 0.000010353 -0.000006344 -0.000033549 -0.000013730 -0.000005560 -0.000020760 -0.000003513 -0.000000719 0.000002430 0.000000468 -0.000003273 278.20079999999984 AuxInfo=1/0/N:15,14,19,21,13,11,10,18,9,12,22,20,7,17,6,8,16,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s6;s3s6;s6;s7;s7;s8;s10s12;s9;s11s14;s1s2s3;s4;s17;s18;s5s17;s19;s4s21;s9;s10;s12;s11;s13;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000294270 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:15,14,19,21,13,11,10,18,9,12,22,20,7,17,6,8,16,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s6;s3s6;s6;s7;s7;s8;s10s12;s9;s11s14;s1s2s3;s4;s17;s18;s5s17;s19;s4s21;s9;s10;s12;s11;s13;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22094.inp" -scrdir="/scratch/" chk=000294270-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 000294270 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 16 16 14 14 14 12 12 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 1 1 1 15.9949146 15.9949146 14.0030740 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 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 2 2 2 0 0 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 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 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| 0.000176 0.000048 0.032217 0.009811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.803379e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.1714641550 246 580 246 76 76 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 35 35 35 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 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:15,14,19,21,13,11,10,18,9,12,22,20,7,17,6,8,16,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s6;s3s6;s6;s7;s7;s8;s10s12;s9;s11s14;s1s2s3;s4;s17;s18;s5s17;s19;s4s21;s9;s10;s12;s11;s13;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399134 0.000000 2.242114 2.377501 0.000000 4.642183 6.331522 6.874441 0.000000 1.465023 2.745326 3.574510 3.602459 0.000000 4.642482 4.474668 2.457814 9.195040 6.025339 0.000000 6.008551 5.473440 3.775610 10.605527 7.340653 1.450338 0.000000 3.639261 3.049629 1.421546 8.280909 4.892593 1.451015 2.489289 0.000000 4.722379 5.241347 2.908689 8.966195 6.183992 1.435847 2.475183 2.545701 0.000000 6.477998 5.392981 4.272134 11.118778 7.660923 2.496292 1.433170 2.850821 3.790520 0.000000 7.115782 6.838329 4.945929 11.609535 8.511835 2.488231 1.434644 3.800935 2.826261 2.494561 0.000000 4.391716 2.952251 2.468689 8.948571 5.388822 2.478968 2.849960 1.403622 3.813787 2.455761 4.284582 0.000000 5.799550 4.316419 3.766564 10.373122 6.813489 2.856630 2.450119 2.451833 4.291295 1.394379 3.764631 1.425554 0.000000 6.058192 6.628605 4.306022 10.129546 7.523182 2.470722 2.847896 3.817799 1.397497 4.281064 2.441924 4.949089 5.125600 0.000000 7.146223 7.331054 5.164334 11.408409 8.598986 2.867465 2.466445 4.317571 2.452294 3.774483 1.395104 5.144562 4.916467 1.428998 0.000000 1.452303 1.241198 1.383495 5.942920 2.416432 3.782640 4.999927 2.516659 4.281484 5.245174 6.255226 3.006667 4.430401 5.678505 6.542564 0.000000 3.664876 5.064455 5.896829 1.374784 2.410211 8.305416 9.670629 7.262864 8.260811 10.059769 10.770713 7.798071 9.222108 9.515516 10.711944 4.821569 0.000000 4.340241 5.085666 6.442523 2.457169 2.889298 8.899742 10.181920 7.705315 9.061154 10.381678 11.387937 7.998916 9.392946 10.382495 11.485268 5.189267 1.422535 0.000000 5.737083 6.429518 7.850901 2.843354 4.293831 10.308083 11.587711 9.108562 10.452799 11.764638 12.796263 9.364484 10.745650 11.762884 12.883132 6.591938 2.433518 1.408382 0.000000 2.259524 4.044170 4.500969 2.396635 1.313889 6.872155 8.258837 5.896466 6.787954 8.727090 9.323677 6.557548 7.980880 8.041797 9.239640 3.550881 1.474427 2.541531 3.807933 0.000000 6.418556 7.491058 8.629098 2.445528 5.069918 11.059668 12.403419 9.962434 11.037189 12.709657 13.533800 10.368585 11.776687 12.282897 13.488648 7.470912 2.777082 2.435162 1.416370 4.249353 0.000000 5.912518 7.398227 8.154298 1.362980 4.744352 10.511079 11.908541 9.545904 10.319844 12.365923 12.942091 10.132714 11.557661 11.491329 12.764840 7.144125 2.340903 2.777268 2.433440 3.653382 1.414532 0.000000 3.994821 4.983371 2.615472 8.000735 5.453148 2.213923 3.484723 2.824212 1.096969 4.701413 3.922205 4.217121 4.977238 2.136245 3.428558 3.869691 7.382889 8.282604 9.651970 5.910169 10.147813 9.361311 0.000000 7.571669 6.405173 5.367814 12.211352 8.739565 3.483387 2.185987 3.946543 4.659246 1.095725 2.714977 3.452979 2.170852 4.906255 4.106035 6.323164 11.142488 11.433617 12.808688 9.818419 13.777421 13.453617 5.642836 0.000000 4.150271 2.217214 2.704910 8.492012 4.889652 3.466829 3.941521 2.162489 4.702885 3.440010 5.376155 1.091589 2.188901 5.925848 6.212726 2.697977 7.259681 7.293143 8.618245 6.144631 9.706063 9.598945 4.930563 4.349932 0.000000 8.115503 7.644818 5.909008 12.653239 9.483445 3.473792 2.180353 4.667322 3.922710 2.703751 1.096487 4.904814 4.092395 3.441769 2.166925 7.170679 11.779098 12.341838 13.749288 10.344365 14.530647 13.977484 5.018684 2.461048 5.977912 0.000000 6.510269 4.715520 4.639451 10.970995 7.372584 3.951630 3.446991 3.432065 5.386459 2.164218 4.655353 2.174046 1.095172 6.195829 5.892982 5.081712 9.754972 9.777875 11.084094 8.603916 12.198093 12.095256 6.056287 2.508801 2.499726 4.798430 0.000000 6.426701 7.326730 4.953980 10.159723 7.875569 3.460212 3.943156 4.705184 2.162732 5.376321 3.431132 5.927057 6.196466 1.095267 2.189907 6.276542 9.685181 10.667274 12.014955 8.227948 12.415795 11.520241 2.446645 5.983425 6.855255 4.344287 7.274044 0.000000 8.161251 8.423100 6.233549 12.318071 9.621428 3.962556 3.460597 5.412718 3.439463 4.659752 2.167185 6.212971 5.890019 2.190298 1.095149 7.615226 11.680215 12.500532 13.891959 10.205831 14.452776 13.679359 4.318962 4.805675 7.288558 2.505412 6.815955 2.517196 0.000000 2.221524 3.210808 1.020597 6.617335 3.683143 2.601269 4.042639 2.102621 2.501144 4.822992 4.993714 3.369426 4.553275 3.849922 4.929471 2.031485 5.806471 6.561296 7.955597 4.344184 8.581725 7.948628 1.869870 5.900946 3.715552 6.037417 5.504845 4.311392 5.939783 0.000000 4.028363 4.280895 5.934279 3.429725 2.585255 8.376911 9.583624 7.094403 8.699950 9.658519 10.854151 7.231337 8.591976 10.063004 11.073537 4.599114 2.178725 1.093902 2.194660 2.769186 3.443482 3.869928 8.022401 10.683795 6.444473 11.760963 8.897620 10.454152 12.120501 6.213308 0.000000 6.452048 6.794707 8.457230 3.938296 4.987178 10.907750 12.126024 9.636775 11.168569 12.184974 13.389283 9.746284 11.084682 12.509931 13.569872 7.136714 3.434182 2.177502 1.094944 4.711505 2.186506 3.433967 10.427760 13.198468 8.914389 14.302737 11.322211 12.828142 14.602957 8.668908 2.542881 0.000000 2.444190 4.645191 4.541094 2.548868 2.132858 6.738334 8.172179 5.962322 6.427009 8.811568 9.108603 6.826345 8.223162 7.580832 8.863972 3.887471 2.197598 3.496389 4.631107 1.099330 4.802760 3.910651 5.452191 9.906852 6.579464 10.167479 8.954131 7.633607 9.769263 4.138748 3.850998 5.615108 0.000000 7.511546 8.521847 9.718074 3.422553 6.153406 12.151747 13.491162 11.044382 12.129756 13.778224 14.627103 11.421163 12.822782 13.370615 14.581489 8.546226 3.870825 3.437703 2.193927 5.341933 1.094443 2.180693 11.234912 14.841410 10.730816 15.621840 13.214556 13.489413 15.542784 9.676092 4.369545 2.540808 5.863353 0.000000 6.725487 8.372048 8.951948 2.087023 5.667807 11.244295 12.665345 10.362363 10.939775 13.203277 13.632722 11.032346 12.457372 12.044223 13.362861 8.027915 3.315034 3.872609 3.437345 4.483652 2.189269 1.095862 9.936842 14.296445 10.553212 14.688213 13.040244 11.982698 14.233626 8.652659 4.964622 4.357551 4.524888 2.527203 0.000000 C17H13N3O2 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 0 0 0 0 0 0 278.20079999999984 AuxInfo=1/0/N:15,14,19,21,13,11,10,18,9,12,22,20,7,17,6,8,16,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1/rA:35OO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;;s6;s3s6;s6;s7;s7;s8;s10s12;s9;s11s14;s1s2s3;s4;s17;s18;s5s17;s19;s4s21;s9;s10;s12;s11;s13;s14;s15;s3;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9016382 0.0873671 0.0796497 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= 12561 NPrTT= 65481 LenC2= 9590 LenP2D= 30461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.07D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -968.691908134940 -968.446835531324 0.245072603616 -968.899692581556 -0.452857050232 -968.940765898446 -0.041073316890 -969.001608022260 -0.060842123815 -969.027367034573 -0.025759012312 -969.029321834356 -0.001954799784 -969.029427029113 -0.000105194757 -969.029487553696 -0.000060524583 -969.029491875914 -0.000004322218 -969.029593651123 -0.000101775209 -969.029592649341 0.000001001782 -969.029594086256 -0.000001436914 -969.029594096351 -0.000000010095 -969.029594142332 -0.000000045980 -969.029594145977 -0.000000003646 -969.029594146000 -0.000000000023 -969.029594146009 -0.000000000008 -969.029594146 18 9.643864687204e+02 -5.257989027462e+03 1.824401500441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062889. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.06D+03 1.46D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.23D+02 4.48D+00. 105 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.49D+00 1.80D-01. 105 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 8.37D-04 2.77D-03. 93 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.63D-07 4.58D-05. 21 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.39D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.57D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.690 3.385 239.864 0.047 0.146 80.423 696.834 1.785 558.592 0.082 0.557 119.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2470.900S 2018-04-23T06:42:07.000+02:00 -18.83659 -18.76383 -14.07146 -14.05777 -14.01445 -10.05901 -9.96550 -9.96506 -9.95528 -9.95042 -9.93773 -9.93206 -9.93071 -9.92919 -9.92474 -9.92101 -9.91695 -9.91438 -9.91376 -9.91046 -9.90664 -9.90500 -1.03228 -0.96371 -0.89056 -0.88203 -0.82343 -0.79682 -0.75137 -0.74526 -0.71730 -0.70574 -0.68034 -0.66409 -0.62144 -0.59607 -0.58335 -0.57381 -0.56549 -0.53568 -0.52621 -0.51013 -0.48618 -0.47161 -0.46475 -0.44653 -0.44498 -0.43675 -0.42541 -0.42482 -0.41877 -0.40015 -0.39637 -0.39244 -0.38294 -0.38001 -0.37481 -0.36512 -0.36369 -0.35959 -0.34357 -0.33968 -0.33930 -0.30834 -0.30815 -0.30511 -0.28534 -0.28019 -0.26917 -0.25287 -0.24271 -0.24074 -0.23000 -0.22886 -0.21975 -0.18922 -0.10480 -0.07719 -0.07122 -0.04822 -0.03242 -0.01798 -0.00149 0.00699 0.04603 0.04649 0.08083 0.08192 0.09812 0.10286 0.11008 0.11875 0.11975 0.12114 0.12553 0.13112 0.13810 0.14454 0.14974 0.15309 0.17238 0.17701 0.18859 0.19198 0.19612 0.21065 0.21757 0.22010 0.22539 0.23632 0.24006 0.24328 0.24751 0.25173 0.25410 0.26852 0.26988 0.28140 0.28845 0.29121 0.29634 0.29810 0.30752 0.31517 0.31636 0.31856 0.32690 0.33675 0.33713 0.34249 0.34699 0.35146 0.35552 0.35612 0.36546 0.36891 0.36915 0.37377 0.37846 0.38255 0.38754 0.39271 0.39570 0.39647 0.40026 0.41079 0.41711 0.41897 0.42427 0.43059 0.43665 0.43964 0.45525 0.46685 0.47484 0.48302 0.48688 0.51669 0.52275 0.52772 0.54362 0.55942 0.56553 0.57231 0.57642 0.58001 0.59558 0.60057 0.60693 0.61137 0.62436 0.63435 0.63602 0.63989 0.65002 0.66773 0.67325 0.68614 0.69933 0.70637 0.74319 0.76375 0.78181 0.80327 0.81339 0.82858 0.83610 0.85577 0.87381 0.87735 0.89599 0.90690 0.92418 0.93643 0.94746 0.95772 0.96690 0.98578 0.99239 1.00051 1.01624 1.02197 1.05709 1.08552 1.09563 1.13404 1.15731 1.17689 1.18138 1.18839 1.20387 1.23073 1.26013 1.28426 1.31632 1.33497 1.36000 1.40300 1.43038 1.45250 1.46181 1.48039 1.66219 1.71789 22.25445 22.28398 22.37543 22.45801 22.47220 22.51577 22.56264 22.56790 22.59769 22.61372 22.62094 22.65329 22.68296 22.71114 22.71477 22.75946 22.78414 31.44160 31.48579 31.52351 41.48087 41.52314 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 30 31 32 33 34 35 O O N N N C C 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 H H H -0.324445 -0.213310 -0.472865 -0.046001 0.073028 0.166872 0.432979 0.342712 -0.334450 -0.467445 -0.422984 -0.383782 -0.231475 -0.272666 -0.242156 0.248910 0.129057 -0.269559 -0.177913 -0.289870 -0.165342 -0.353364 0.191775 0.239706 0.295737 0.240411 0.229581 0.230353 0.231652 0.333610 0.281540 0.244823 0.274742 0.235018 0.245123 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 20 21 22 O O N N N C C C C C C C C C C C C C C C C C -0.324445 -0.213310 -0.139255 -0.046001 0.073028 0.166872 0.432979 0.342712 -0.142675 -0.227739 -0.182573 -0.088045 -0.001895 -0.042314 -0.010504 0.248910 0.129057 0.011981 0.066909 -0.015128 0.069676 -0.108241 0.00000 -2.93768236e-01 5.84505941e-01 -7.28680897e-04 4.18690084e+02 3.38500624e+00 2.39864132e+02 4.74900369e-02 1.45944074e-01 8.04229009e+01 -3.8848 -2.1352 -0.0008 0.0007 0.0009 1.8870 16.3414 23.4510 35.0129 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2627 23.1943 34.9815 48.9428 64.3453 97.4515 112.7843 150.0411 172.6468 177.3131 180.9501 214.6405 271.1920 279.3309 288.1507 371.4761 407.1397 417.4445 424.0703 458.0719 471.2677 508.4643 516.7957 517.1692 556.5510 600.1579 615.9830 627.2988 642.6315 645.0461 690.2944 694.1133 739.4509 748.1127 758.0536 781.8345 782.8861 789.9850 807.9205 853.6827 862.4248 869.0775 910.3343 910.3942 923.6470 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