Gaussian 09 GINC-KIMIK2025 CBGUSER 000227276 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26602.inp" -scrdir="/scratch/" chk=000227276.chk nprocshared=4 mem=7500MB #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 000227276 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 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 12 17 12 5 6 9 7 8 12 7 20 8 21 22 23 11 24 11 13 14 25 15 26 16 27 18 28 18 29 19 30 31 32 33 34 35 1.3682 1.4316 1.2382 1.4056 1.4056 1.4335 1.3948 1.3948 1.4543 1.3949 1.0865 1.3948 1.0882 1.0868 1.0864 1.3549 1.0861 1.4547 1.3949 1.3948 1.0865 1.395 1.0859 1.3949 1.0875 1.3949 1.0861 1.3949 1.0861 1.5138 1.0955 1.0956 1.086 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 12 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 11 11 11 13 9 9 10 1 1 2 10 10 15 10 10 16 13 13 18 14 14 18 1 1 1 19 19 30 15 15 16 17 17 17 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 6 9 9 8 12 12 7 20 20 8 21 21 5 22 22 6 23 23 11 24 24 13 14 14 10 25 25 2 4 4 15 26 26 16 27 27 18 28 28 18 29 29 19 30 31 30 31 31 16 32 32 33 34 35 34 35 35 116.8705 118.505 120.7416 120.7534 119.9948 120.002 120.0032 120.7411 122.2905 116.9501 120.7451 120.484 118.7709 120.0048 121.1369 118.8574 120.0092 122.5469 117.4439 124.1512 115.067 120.7747 119.9954 120.0062 119.9984 124.9273 120.8817 114.1815 123.9801 111.5806 124.4393 120.0033 122.7306 117.2506 120.0052 121.0894 118.9054 119.9906 120.0436 119.965 119.9964 120.0164 119.9871 109.0036 109.3807 109.3717 109.8387 109.8402 109.3905 120.0061 120.004 119.9899 110.9599 110.6037 110.5959 108.8458 108.8589 106.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 6 6 9 9 5 5 9 9 5 5 6 6 8 8 12 12 7 7 12 12 7 7 8 8 3 3 20 20 3 3 21 21 3 3 24 24 13 13 14 14 11 11 14 14 11 11 13 13 10 10 26 26 10 10 27 27 13 13 28 28 14 14 29 29 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 17 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 4 19 30 31 7 20 7 20 8 21 8 21 11 24 11 24 5 22 5 22 6 23 6 23 1 2 1 2 4 22 4 22 4 23 4 23 10 25 10 25 9 25 9 25 15 26 15 26 16 27 16 27 18 28 18 28 18 29 18 29 16 32 16 32 15 32 15 32 33 34 35 33 34 35 33 34 35 -0.0046 -179.9472 -179.9992 -59.89 59.8954 -0.0067 178.3935 -179.9564 -1.5562 0.0135 179.9283 179.9632 -0.122 -20.0113 160.9515 160.0402 -18.997 0.0 -179.6531 179.9859 0.3329 0.0068 -179.9878 -179.9792 0.0263 179.9401 -0.0022 -0.074 179.9837 0.0001 179.661 -178.4828 1.1781 -0.0137 179.9811 -179.9299 0.0649 178.7886 -2.3987 -2.2265 176.5863 -19.9998 161.1171 159.9794 -18.9037 179.9755 -1.4939 -0.0037 178.5268 -179.9692 -0.0657 0.01 179.9135 -0.0026 179.6714 -178.6122 1.0619 -0.01 179.9944 -179.9156 0.0889 0.0026 179.9218 -179.6717 0.2475 0.0037 -179.9155 179.9993 0.0801 -179.9921 -59.0908 59.0953 60.1818 -178.9169 -60.7308 -60.1761 60.7251 178.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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= 10731 NPrTT= 55062 LenC2= 8562 LenP2D= 27467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.52D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00584 0.01264 0.01365 0.01467 0.01889 0.01906 0.01924 0.02030 0.02054 0.02074 0.02092 0.02113 0.02128 0.02151 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02171 0.02192 0.02657 0.05127 0.05283 0.05558 0.05725 0.05814 0.10885 0.13571 0.15043 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16046 0.16128 0.16476 0.21102 0.21997 0.22000 0.22003 0.22114 0.22409 0.22915 0.23186 0.23851 0.24503 0.25029 0.25069 0.25238 0.25334 0.28942 0.30806 0.32751 0.34185 0.34239 0.34256 0.34355 0.34513 0.35033 0.35119 0.35190 0.35217 0.35244 0.35261 0.35272 0.35280 0.35288 0.35296 0.36502 0.37851 0.39941 0.41702 0.41830 0.41945 0.42258 0.42690 0.45268 0.45921 0.46477 0.46487 0.46494 0.46566 0.47020 0.49571 0.51141 0.55282 0.89218 RFO step: Lambda=-2.07399566D-06. 1 2 3 0.00225582 0.00000284 0.00000000 0.00000206 0.00000104 0.00000104 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 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 A58 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 2.64718 2.82575 2.37770 2.70022 2.69715 2.77592 2.68686 2.68131 2.81128 2.65065 2.06916 2.65667 2.07291 2.06936 2.06608 2.59195 2.07704 2.77986 2.69641 2.69414 2.07764 2.66107 2.07019 2.66497 2.07362 2.67775 2.07084 2.67180 2.07036 2.88148 2.08816 2.08806 2.07013 2.08866 2.08540 2.08547 2.01695 2.05411 2.15730 2.07178 2.08011 2.06476 2.13832 2.11150 2.09607 2.07562 2.12161 2.07564 2.08594 2.10492 2.06551 2.11276 2.09413 2.08109 2.10797 2.21024 2.00210 2.07085 2.15501 2.07053 2.05764 2.21469 2.06898 1.99951 2.13870 1.95912 2.18536 2.10929 2.09597 2.07793 2.11679 2.07763 2.08876 2.10280 2.08969 2.09070 2.09541 2.09229 2.09548 1.86351 1.88939 1.88957 1.96571 1.96620 1.88671 2.08444 2.09855 2.10020 1.91594 1.93712 1.93705 1.89041 1.89021 1.89181 -0.00109 3.14015 3.13264 -1.02995 1.01137 0.00002 3.14101 -3.14123 -0.00025 0.00006 -3.14159 3.14133 -0.00031 -0.00830 3.13289 3.13364 -0.00836 -0.00012 3.14157 3.14077 -0.00072 0.00020 3.14144 -3.14065 0.00058 3.14134 -0.00062 -0.00098 3.14024 0.00001 3.14150 -3.14099 0.00050 -0.00018 -3.14141 3.14147 0.00024 3.14156 0.00073 0.00038 -3.14045 0.00558 -3.13675 -3.13598 0.00487 -3.13985 0.00286 0.00171 -3.13877 3.13997 -0.00132 -0.00159 3.14030 -0.00059 3.14151 3.13990 -0.00119 0.00034 -3.14129 -3.14156 0.00000 -0.00071 3.14151 3.14038 -0.00058 0.00083 -3.14139 -3.14073 0.00024 3.14113 -1.05279 1.05215 1.06964 -3.12429 -1.01934 -1.07006 1.01920 3.12415 -0.00011 -0.00080 0.00030 0.00001 0.00004 -0.00001 0.00011 0.00001 0.00000 -0.00011 0.00004 -0.00009 0.00002 0.00003 0.00004 0.00007 0.00002 -0.00008 0.00012 0.00007 0.00002 -0.00013 0.00003 -0.00005 0.00005 0.00003 0.00002 0.00003 0.00002 0.00010 0.00009 0.00010 0.00001 0.00005 -0.00001 -0.00002 0.00013 0.00012 0.00000 -0.00012 0.00009 -0.00009 0.00000 -0.00007 -0.00006 0.00014 -0.00004 0.00000 0.00004 -0.00004 -0.00007 0.00011 -0.00006 -0.00011 0.00017 -0.00006 -0.00001 0.00007 0.00012 -0.00009 -0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00008 0.00006 0.00001 -0.00011 0.00011 0.00000 -0.00005 0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00006 0.00002 0.00000 -0.00008 0.00000 0.00001 0.00000 -0.00004 -0.00007 -0.00004 0.00004 0.00003 0.00008 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00004 -0.00006 -0.00003 0.00005 0.00003 0.00006 -0.00033 -0.00128 0.00011 0.00005 -0.00005 0.00028 -0.00009 -0.00004 -0.00002 0.00010 -0.00002 0.00004 0.00001 0.00002 0.00005 0.00010 -0.00003 0.00028 -0.00003 -0.00004 -0.00004 0.00008 -0.00002 0.00007 0.00001 0.00000 0.00002 0.00005 0.00002 0.00021 0.00007 0.00012 0.00002 -0.00004 0.00003 0.00005 0.00046 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0.00013 0.00002 -0.00014 0.00023 0.00007 0.00009 0.00025 0.00007 0.00023 0.00018 0.00014 0.00017 -0.00025 -0.00029 -0.00025 0.00042 0.00037 0.00041 -0.00017 -0.00159 0.00019 -0.00008 0.00009 -0.00027 0.00024 0.00006 0.00015 -0.00020 0.00012 -0.00012 0.00004 0.00003 0.00002 -0.00002 0.00004 -0.00027 0.00026 0.00009 0.00007 -0.00027 0.00005 -0.00010 0.00010 0.00004 0.00003 0.00000 0.00003 0.00026 0.00021 0.00020 0.00001 0.00014 -0.00005 -0.00008 0.00060 0.00040 -0.00008 -0.00032 0.00020 -0.00032 0.00012 -0.00029 -0.00034 0.00063 -0.00013 -0.00004 0.00017 0.00000 -0.00041 0.00040 -0.00019 -0.00058 0.00077 -0.00033 -0.00018 0.00051 0.00064 -0.00052 -0.00012 0.00029 -0.00025 -0.00004 -0.00047 0.00027 0.00019 0.00001 -0.00034 0.00033 0.00006 -0.00026 0.00020 0.00009 -0.00016 0.00007 0.00001 -0.00007 0.00006 0.00048 0.00040 0.00085 -0.00034 -0.00028 -0.00100 -0.00004 0.00005 -0.00001 0.00002 -0.00043 -0.00027 0.00008 0.00010 0.00053 0.00079 0.00047 0.00160 0.00170 0.00119 -0.00021 -0.00006 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-0.00087 -0.00107 -0.00084 0.00159 0.00139 0.00162 2.64669 2.82288 2.37800 2.70020 2.69719 2.77593 2.68701 2.68133 2.81142 2.65055 2.06926 2.65659 2.07297 2.06942 2.06615 2.59204 2.07706 2.77987 2.69663 2.69419 2.07766 2.66088 2.07023 2.66494 2.07372 2.67779 2.07089 2.67186 2.07041 2.88195 2.08844 2.08838 2.07017 2.08876 2.08538 2.08544 2.01801 2.05450 2.15728 2.07140 2.08037 2.06448 2.13834 2.11122 2.09582 2.07615 2.12147 2.07569 2.08602 2.10487 2.06526 2.11306 2.09394 2.08064 2.10860 2.21000 2.00194 2.07125 2.15542 2.07019 2.05757 2.21471 2.06885 1.99963 2.13860 1.95908 2.18551 2.10931 2.09554 2.07834 2.11680 2.07747 2.08892 2.10285 2.08949 2.09085 2.09544 2.09220 2.09554 1.86403 1.89017 1.89072 1.96525 1.96566 1.88542 2.08440 2.09863 2.10015 1.91569 1.93673 1.93688 1.89057 1.89041 1.89230 -0.00062 3.14052 3.13430 -1.02811 1.01273 -0.00024 3.14085 -3.14143 -0.00035 0.00019 -3.14154 3.14141 -0.00033 -0.00553 3.13586 3.13646 -0.00533 0.00004 -3.14117 3.14082 -0.00039 -0.00009 3.14143 -3.14083 0.00069 -3.14147 -0.00034 -0.00072 3.14041 0.00013 3.14133 -3.14096 0.00024 -0.00003 -3.14155 -3.14148 0.00018 3.14135 0.00022 -0.00003 -3.14116 0.00485 -3.13719 -3.13640 0.00474 -3.14014 0.00216 0.00112 -3.13976 3.14026 -0.00094 -0.00101 3.14098 -0.00038 3.14151 3.14051 -0.00078 0.00016 -3.14144 3.14135 -0.00024 -0.00051 3.14141 3.14079 -0.00047 0.00061 -3.14131 -3.14098 0.00029 3.14129 -1.05284 1.05234 1.06877 -3.12536 -1.02018 -1.06847 1.02059 3.12577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000082 0.009549 0.002256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.154477e-06 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 13 13 14 14 15 15 16 16 17 17 17 18 19 19 19 12 17 12 5 6 9 7 8 12 7 20 8 21 22 23 11 24 11 13 14 25 15 26 16 27 18 28 18 29 19 30 31 32 33 34 35 1.4008 1.4953 1.2582 1.4289 1.4273 1.469 1.4218 1.4189 1.4877 1.4027 1.095 1.4058 1.0969 1.0951 1.0933 1.3716 1.0991 1.471 1.4269 1.4257 1.0994 1.4082 1.0955 1.4102 1.0973 1.417 1.0958 1.4139 1.0956 1.5248 1.105 1.105 1.0955 1.1053 1.1035 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A58 12 5 5 6 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 3 3 11 11 11 13 9 9 10 1 1 2 10 10 15 10 10 16 13 13 18 14 14 18 1 1 1 19 19 30 15 15 16 17 17 17 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 17 6 9 9 8 12 12 7 20 20 8 21 21 5 22 22 6 23 23 11 24 24 13 14 14 10 25 25 2 4 4 15 26 26 16 27 27 18 28 28 18 29 29 19 30 31 30 31 31 16 32 32 33 34 35 34 35 35 115.5626 117.6918 123.6042 118.704 119.1815 118.302 122.5164 120.98 120.0958 118.9242 121.5592 118.9253 119.5155 120.6028 118.3452 121.0521 119.9848 119.2374 120.7777 126.6377 114.7116 118.6507 123.4732 118.6326 117.8942 126.8925 118.5441 114.5634 122.5387 112.2494 125.2119 120.8533 120.0902 119.0565 121.2832 119.0396 119.6772 120.4814 119.7306 119.788 120.0583 119.8796 120.0621 106.7713 108.254 108.2643 112.6269 112.6548 108.1004 119.4295 120.2378 120.3326 109.7754 110.9887 110.985 108.3124 108.3012 108.3928 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 17 17 12 12 12 6 6 9 9 5 5 9 9 5 5 6 6 8 8 12 12 7 7 12 12 7 7 8 8 3 3 20 20 3 3 21 21 3 3 24 24 13 13 14 14 11 11 14 14 11 11 13 13 10 10 26 26 10 10 27 27 13 13 28 28 14 14 29 29 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 12 17 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 12 12 12 12 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 4 19 30 31 7 20 7 20 8 21 8 21 11 24 11 24 5 22 5 22 6 23 6 23 1 2 1 2 4 22 4 22 4 23 4 23 10 25 10 25 9 25 9 25 15 26 15 26 16 27 16 27 18 28 18 28 18 29 18 29 16 32 16 32 15 32 15 32 33 34 35 33 34 35 33 34 -0.0623 179.9174 179.487 -59.0121 57.947 0.0014 179.9665 -179.9793 -0.0141 0.0035 -179.9997 179.9852 -0.018 -0.4753 179.5016 179.5442 -0.4789 -0.0068 -180.0011 179.9528 -0.0415 0.0116 179.9911 -179.9463 0.0332 -180.0146 -0.0355 -0.0564 179.9226 0.0003 179.9944 -179.9652 0.0289 -0.0101 -179.9893 -180.0069 0.0139 179.9978 0.0417 0.0217 -179.9344 0.3196 -179.7228 -179.6785 0.2791 -179.9002 0.1637 0.0979 -179.8382 179.9073 -0.0757 -0.0909 179.9261 -0.0337 179.995 179.903 -0.0683 0.0192 -179.9827 180.0021 0.0002 -0.0405 179.9953 179.9307 -0.0335 0.0476 -179.9882 -179.9505 0.0137 179.9736 -60.3205 60.2839 61.2856 -179.0086 -58.4041 -61.3098 58.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301958 0.000000 4.935293 5.069404 0.000000 2.334697 2.384296 2.810934 0.000000 4.749114 4.251039 1.405599 2.416070 0.000000 4.050285 4.796294 1.405618 2.415936 2.416041 0.000000 3.633298 2.858115 2.434336 1.394845 1.394925 2.789676 0.000000 2.655787 3.619756 2.434265 1.394784 2.789691 1.394770 2.415827 0.000000 6.331129 6.479926 1.433482 4.244416 2.467889 2.468051 3.746993 3.746988 0.000000 8.747439 8.622007 3.822785 6.559493 4.384135 4.944298 5.774958 6.210756 2.491722 0.000000 7.350911 7.170054 2.463986 5.129184 2.941810 3.707713 4.327404 4.880336 1.354889 1.454681 0.000000 1.368243 1.238210 4.265227 1.454293 3.746766 3.746618 2.467630 2.467592 5.698709 7.995641 6.556056 0.000000 9.246557 9.366824 4.378351 7.179500 5.193413 5.275735 6.562546 6.627757 2.956877 1.394913 2.467945 8.631213 0.000000 9.747427 9.425908 4.916103 7.513935 5.246170 6.102139 6.601239 7.299811 3.713056 1.394766 2.467952 8.908949 2.415913 0.000000 10.629071 10.753935 5.769077 8.573094 6.559410 6.634191 7.938019 7.999790 4.342467 2.416150 3.747162 10.025315 1.394970 2.789817 0.000000 11.067449 10.805323 6.187014 8.854945 6.601147 7.308482 7.969924 8.564759 4.888742 2.415942 3.747041 10.265294 2.789723 1.394851 2.416081 0.000000 1.431631 2.718892 6.351204 3.662968 6.066716 5.478826 4.845078 4.085264 7.755698 10.158023 8.749288 2.385861 10.674224 11.130603 12.058209 12.463912 0.000000 11.466017 11.408479 6.544877 9.323536 7.164220 7.536658 8.557836 8.871796 5.141424 2.789724 4.244405 10.767721 2.415942 2.415963 1.394851 1.394913 12.888084 0.000000 2.398432 4.207099 7.155793 4.718845 7.121101 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-0.03753 -0.20342 0.21237 1.17433 0.81395 0.75019 0.55535 0.93796 0.92383 0.77368 0.11498 0.11947 0.23654 1.17434 0.81398 0.75021 0.54967 0.93092 0.93224 0.76973 0.07172 0.17770 0.24558 1.17436 0.81393 0.75271 0.56059 0.93205 0.95070 0.74378 0.06781 0.17183 0.21587 1.17436 0.81392 0.75263 0.56590 0.94736 0.93690 0.74316 0.07660 0.11857 0.21901 1.17432 0.81389 0.75243 0.53305 0.92671 0.94579 0.77224 0.02477 0.15226 0.24197 1.17432 0.81386 0.76043 0.37598 0.92540 0.89497 0.81342 -0.14214 -0.17648 0.07111 1.17436 0.81387 0.75482 0.54408 0.92518 0.93905 0.76154 0.02485 0.13967 0.24471 1.17450 0.81379 0.80349 0.18846 0.92209 0.82326 0.75052 0.07459 0.10455 0.16856 1.17433 0.81397 0.75258 0.53969 0.93596 0.88916 0.81279 0.10663 0.16078 0.21138 1.17434 0.81401 0.75284 0.53585 0.93047 0.89909 0.80632 0.07801 0.20129 0.22109 1.17438 0.81407 0.75516 0.51693 0.92721 0.89765 0.79987 -0.00080 0.16417 0.20743 1.17438 0.81410 0.75542 0.51554 0.93296 0.89234 0.80030 0.05252 0.10153 0.20455 1.17432 0.81424 0.74954 0.56837 0.69001 0.94546 0.98440 0.01825 0.08384 0.19419 1.17438 0.81412 0.75678 0.51207 0.94547 0.88219 0.79665 0.15072 0.04054 0.17011 1.17419 0.81433 0.72688 0.67165 0.92104 0.88078 0.93541 0.19620 0.13865 0.22533 0.52105 0.24142 0.51985 0.24116 0.51498 0.21380 0.51561 0.21082 0.52202 0.24351 0.52234 0.24736 0.52162 0.24151 0.51996 0.23935 0.52085 0.24661 0.52059 0.24589 0.51790 0.25781 0.51784 0.25791 0.52029 0.24416 0.51194 0.27190 0.51277 0.25902 0.51280 0.25916 -1.4269 -2.1469 0.3721 2.6045 -91.5064 -106.4374 -114.6596 -11.9854 2.1330 3.9042 12.6947 -2.2363 -10.4584 -11.9854 2.1330 3.9042 -1.6627 -2.2981 -2.0544 -46.9465 -65.2584 21.5974 6.2665 4.2658 -0.2031 -17.3529 -10624.2576 -821.8949 -230.8648 -252.7982 11.7387 4.2143 8.8684 -12.8120 -2.0090 -2279.2117 -2176.3979 -174.3015 136.4118 9.8888 16.3022 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 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332703 0.000000 5.077561 5.154654 0.000000 2.398668 2.440261 2.861999 0.000000 4.852115 4.297952 1.428897 2.453493 0.000000 4.188403 4.885006 1.427270 2.446116 2.444247 0.000000 3.707044 2.895943 2.464255 1.421825 1.402665 2.814841 0.000000 2.782585 3.715380 2.472622 1.418888 2.827892 1.405850 2.449923 0.000000 6.499723 6.606582 1.468953 4.329954 2.554005 2.491756 3.830186 3.796147 0.000000 8.995718 8.839253 3.918161 6.732148 4.550078 5.031291 5.950542 6.332481 2.543174 0.000000 7.594001 7.368591 2.538467 5.291547 3.079603 3.791117 4.479563 5.002714 1.371602 1.471038 0.000000 1.400828 1.258225 4.348894 1.487667 3.795856 3.826845 2.498091 2.548669 5.817293 8.200296 6.748828 0.000000 9.517928 9.677018 4.551460 7.409989 5.490419 5.365880 6.849692 6.755573 3.082840 1.426878 2.552512 8.897655 0.000000 10.051502 9.627856 5.025486 7.708793 5.356570 6.267932 6.742300 7.493459 3.792167 1.425675 2.491274 9.131574 2.443758 0.000000 10.920800 11.071361 5.957172 8.817048 6.853696 6.757942 8.227824 8.153174 4.488221 2.465734 3.833773 10.304674 1.408177 2.816503 0.000000 11.392007 11.031548 6.330692 9.073022 6.750740 7.497937 8.142136 8.777766 5.006482 2.471710 3.798400 10.510545 2.826073 1.410240 2.444522 0.000000 1.495320 2.738029 6.544061 3.773451 6.200934 5.683521 4.945355 4.277671 7.979584 10.459147 9.041459 2.450715 11.009144 11.478843 12.413103 12.834568 0.000000 11.793157 11.697363 6.730282 9.572344 7.404847 7.715098 8.806653 9.074527 5.293750 2.858729 4.328809 11.047647 2.452596 2.446460 1.417004 1.413858 13.270185 0.000000 2.424229 4.230040 7.355957 4.812218 7.261068 6.276543 6.129130 4.920363 8.716490 11.250402 9.893777 3.724054 11.636325 12.374821 13.018158 13.685283 1.524814 13.988180 0.000000 5.818812 4.942534 2.193118 3.437515 1.094952 3.444590 2.156855 3.922714 2.804579 4.201301 2.805679 4.654603 5.352893 4.745581 6.631639 6.155751 7.099388 6.981042 8.241612 0.000000 4.828720 5.846948 2.180566 3.437879 3.438925 1.096939 3.911780 2.167759 2.683504 5.066399 4.054974 4.712969 5.100753 6.416373 6.432240 7.521972 6.297088 7.535389 6.663450 4.355008 0.000000 4.044957 2.553149 3.462044 2.167763 2.179727 3.909691 1.095059 3.433210 4.729424 6.623348 5.172209 2.669597 7.648731 7.242591 8.992282 8.652805 5.043474 9.446165 6.389973 2.497173 5.006614 0.000000 2.422328 4.025508 3.464521 2.173478 3.921175 2.178259 3.438301 1.093323 4.669467 7.209503 5.948517 2.768928 7.485508 8.434802 8.856967 9.675920 3.835628 9.870010 4.171315 5.015938 2.505777 4.329624 0.000000 6.812396 7.255348 2.171595 4.865672 3.490582 2.626210 4.635835 4.031050 1.099122 2.789746 2.129557 6.333835 2.778673 4.192565 4.148470 5.206759 8.307710 5.195524 8.869900 3.878296 2.345116 5.618346 4.709990 0.000000 7.572162 7.009700 2.781715 5.187948 2.770027 4.187175 4.134067 5.199119 2.128662 2.171947 1.099438 6.565422 3.488318 2.623324 4.637670 4.032431 8.957052 4.863000 9.950425 2.132993 4.689748 4.625651 6.232494 3.098669 0.000000 8.945051 9.350648 4.203945 6.989012 5.355143 4.756672 6.631012 6.162466 2.807369 2.191689 2.801416 8.464750 1.095498 3.443954 2.163683 3.921434 10.440072 3.437656 10.951868 5.439241 4.312428 7.533917 6.780611 2.139980 3.875161 0.000000 9.912834 9.240385 5.058044 7.524282 5.087806 6.412497 6.412044 7.513664 4.055231 2.180693 2.683822 8.878760 3.438846 1.097314 3.913815 2.173758 11.287480 3.438668 12.292913 4.297863 6.738719 6.760772 8.522350 4.693761 2.342555 4.354451 0.000000 11.428621 11.766905 6.613669 9.440867 7.639180 7.240218 8.978710 8.646049 5.163530 3.455130 4.720283 10.923246 2.171263 3.912342 1.095841 3.437742 12.923695 2.179821 13.419281 7.523425 6.761699 9.807184 9.249154 4.619702 5.610581 2.483689 5.009655 0.000000 12.214154 11.694983 7.199853 9.857735 7.469584 8.432392 8.833721 9.667866 5.946856 3.460064 4.665334 11.261516 3.921651 2.174512 3.439858 1.095587 13.630931 2.179728 14.546721 6.761390 8.525946 9.243117 10.603641 6.237280 4.701914 5.017021 2.499335 4.346358 0.000000 2.119469 2.682048 6.875884 4.082331 6.409242 6.126166 5.107915 4.747359 8.320820 10.749793 9.317092 2.704636 11.365892 11.711127 12.769221 13.080494 1.105007 13.574547 2.200586 7.237422 6.803021 5.066662 4.422798 8.714515 9.160984 10.845630 11.462964 13.318573 13.840040 0.000000 2.119563 2.666902 6.875335 4.078556 6.404587 6.128796 5.100956 4.749535 8.321330 10.747947 9.314115 2.696996 11.366947 11.707273 12.770928 13.077773 1.104955 13.574465 2.200891 7.231244 6.808350 5.055733 4.428691 8.719164 9.154211 10.848145 11.456682 13.322063 13.836065 1.789035 0.000000 12.871745 12.792715 7.816473 10.663057 8.499614 8.772087 9.901614 10.141692 6.372548 3.954194 5.424213 12.139944 3.444402 3.440830 2.184350 2.182528 14.351889 1.095468 15.048451 8.061395 8.544980 10.533383 10.915204 6.218826 5.936490 4.338539 4.344985 2.513082 2.515913 14.660109 14.660570 0.000000 3.397036 4.867545 8.416247 5.793938 8.247062 7.368372 7.054370 6.000582 9.794166 12.321941 10.950521 4.583915 12.731809 13.423986 14.116425 14.746692 2.164970 15.074249 1.105272 9.194088 7.768665 7.206203 5.275013 9.968813 10.967220 12.055111 13.308712 14.523727 15.592492 2.550141 2.550678 16.138009 0.000000 2.679631 4.653396 7.272252 4.911116 7.301313 6.123227 6.262831 4.834885 8.576991 11.107672 9.791777 4.003469 11.419738 12.272943 12.783364 13.553981 2.179062 13.795361 1.103548 8.311687 6.412017 6.623929 4.003803 8.655887 9.916875 10.694547 12.246856 13.139172 14.442473 3.115025 2.549997 14.841363 1.790505 0.000000 2.679287 4.661735 7.272320 4.913826 7.304919 6.120194 6.268036 4.832361 8.576047 11.108987 9.794133 4.008244 11.418248 12.276126 12.781219 13.556117 2.179045 13.794976 1.103586 8.316567 6.406004 6.631811 3.996974 8.650788 9.922633 10.691584 12.252225 13.135218 14.445778 2.549619 3.115216 14.840443 1.790410 1.790045 0.000000 1.6663474 0.1007694 0.0951387 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= 207 208 208 208 208 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 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= 10731 NPrTT= 55062 LenC2= 8432 LenP2D= 27011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.69D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.448856435645 -806.560855531453 -0.111999095809 -806.636979276773 -0.076123745319 -806.049841728923 0.587137547849 -806.731103496444 -0.681261767521 -806.781179175589 -0.050075679144 -806.782535496565 -0.001356320976 -806.782608128278 -0.000072631714 -806.782634789901 -0.000026661623 -806.782638388703 -0.000003598801 -806.782687480482 -0.000049091780 -806.782687580163 -0.000000099681 -806.782687624208 -0.000000044046 -806.782687726118 -0.000000101910 -806.782687738806 -0.000000012688 -806.782687739403 -0.000000000597 -806.782687739449 -0.000000000046 -806.782687739462 -0.000000000013 -806.782687739 18 8.039055892701e+02 -4.313166839816e+03 1.485291996003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 983040000 MDV= 676502984 LenX= 676502984 LenY= 676453259 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.61377233e-01 -8.44639961e-01 1.46401886e-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 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 1 1 1 -0.008464326 -0.020025108 0.003448660 0.016736879 0.026215597 -0.004318827 0.002155283 0.003509579 0.000237607 0.006532715 -0.005312890 0.001625563 0.010119684 0.013187564 -0.001920956 0.003508493 -0.006735402 -0.001048363 -0.011435873 0.012054909 -0.001952541 -0.009854558 -0.019173834 0.003524743 -0.004934206 -0.004804435 -0.001078864 0.022960417 -0.000223289 -0.000985398 -0.008855931 0.003526722 0.000834739 -0.009540748 0.000129474 -0.000638090 -0.011878357 -0.017022947 -0.008238118 -0.008668693 0.012103843 0.005052346 0.000034454 -0.009029769 -0.004392280 -0.005590484 0.008010915 0.005405134 0.026554292 0.001007467 0.000908199 -0.015108966 -0.001856423 0.000871951 -0.006594098 -0.006936003 0.001098507 -0.006715142 0.000987981 -0.001146071 -0.004113499 -0.004602008 0.000745159 0.006304278 0.003395925 -0.000632890 0.007421948 0.001249900 0.000101690 -0.005303228 -0.007245091 0.001370013 0.005924289 0.006332497 0.003100956 0.007321350 -0.000763779 -0.001864797 0.004758045 0.004341457 0.002019510 -0.002329182 -0.005392397 -0.003124165 -0.004200408 0.004168326 0.002821435 0.001990934 0.006625871 -0.004729248 0.001705540 0.007848942 0.002058067 -0.006710879 -0.001071956 -0.000205013 0.006361213 0.001433489 -0.000043701 -0.000277295 -0.001846085 0.006420699 0.000186058 -0.004089044 -0.005325655 0.026554292 0.007739921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.797170820909 -806.799218191810 -0.002047370901 -806.799167465975 0.000050725835 -806.799230235339 -0.000062769363 -806.799320129525 -0.000089894186 -806.799317203885 0.000002925640 -806.799320774173 -0.000003570288 -806.799320844176 -0.000000070003 -806.799320876518 -0.000000032342 -806.799320878932 -0.000000002414 -806.799320879106 -0.000000000174 -806.799320879135 -0.000000000029 -806.799320879157 -0.000000000021 -806.799320879 13 8.026572887417e+02 -4.264185070566e+03 1.461560780069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 983040000 MDV= 676502984 LenX= 676502984 LenY= 676453259 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.799504 -18.752199 -10.022343 -9.954004 -9.930723 -9.926062 -9.925359 -9.917791 -9.915805 -9.915780 -9.914926 -9.914256 -9.914169 -9.913979 -9.913839 -9.913450 -9.913231 -9.913037 -9.895018 -0.998946 -0.921190 -0.793213 -0.785626 -0.738405 -0.710700 -0.694768 -0.684438 -0.682228 -0.656905 -0.603368 -0.576731 -0.557403 -0.554184 -0.541589 -0.511208 -0.504581 -0.478187 -0.468343 -0.439657 -0.432161 -0.427507 -0.413305 -0.403166 -0.397429 -0.388095 -0.381808 -0.380960 -0.377185 -0.376825 -0.357585 -0.349106 -0.345006 -0.341028 -0.334709 -0.326630 -0.317129 -0.310728 -0.309590 -0.300957 -0.294303 -0.282695 -0.251648 -0.246036 -0.235802 -0.233903 -0.222651 -0.193811 -0.101825 -0.056964 -0.044912 -0.043696 -0.006154 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85927 0.94993 0.90411 0.99935 1.15486 1.25856 0.20350 0.35538 0.47213 1.13253 0.85917 0.97449 0.85917 1.27301 1.08135 1.02152 0.41193 0.26061 0.38644 1.17441 0.81390 0.76087 0.41887 0.91605 0.92077 0.75080 -0.13230 -0.35159 0.20350 1.17434 0.81391 0.75326 0.46679 0.88555 0.92754 0.79951 -0.05181 -0.22131 0.23368 1.17436 0.81399 0.74874 0.56903 0.93067 0.92329 0.76410 0.11262 0.10973 0.24372 1.17438 0.81400 0.75032 0.56400 0.92355 0.92874 0.76029 0.07473 0.15781 0.25601 1.17440 0.81396 0.75289 0.57438 0.92377 0.94914 0.73239 0.05874 0.16164 0.22329 1.17439 0.81396 0.75179 0.58284 0.93974 0.93311 0.73408 0.08404 0.11557 0.22311 1.17437 0.81391 0.74989 0.55860 0.91203 0.93740 0.76429 0.01700 0.15109 0.25010 1.17439 0.81392 0.75819 0.41556 0.91062 0.91814 0.76737 -0.13774 -0.32133 0.20720 1.17439 0.81389 0.75238 0.56206 0.91569 0.93883 0.75083 0.01225 0.14736 0.24542 1.17460 0.81382 0.80195 0.24443 0.90317 0.81341 0.73463 0.06516 0.09672 0.17778 1.17438 0.81402 0.75139 0.55972 0.92838 0.92374 0.75957 0.10427 0.13177 0.24191 1.17440 0.81402 0.75293 0.55711 0.92309 0.92825 0.75498 0.07397 0.17109 0.25293 1.17442 0.81411 0.75491 0.52906 0.91672 0.93573 0.75111 -0.00848 0.12274 0.24590 1.17441 0.81413 0.75462 0.53222 0.92559 0.92801 0.75200 0.05313 0.06053 0.24291 1.17444 0.81421 0.75070 0.59763 0.66025 0.93469 0.97830 0.02887 0.08219 0.19867 1.17443 0.81415 0.75642 0.53282 0.93862 0.90961 0.75048 0.14285 -0.02063 0.24353 1.17422 0.81436 0.72600 0.68215 0.91300 0.87241 0.93480 0.19280 0.13457 0.23080 0.51748 0.25633 0.51576 0.25555 0.51051 0.22095 0.51215 0.21857 0.51779 0.26384 0.51777 0.26614 0.51799 0.25850 0.51607 0.25586 0.51597 0.25721 0.51598 0.25538 0.51299 0.25812 0.51290 0.25786 0.51556 0.25310 0.50740 0.28051 0.50880 0.26173 0.50881 0.26182 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 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 H H H -0.289487 -0.260205 0.524708 0.218540 -0.390260 -0.403841 -0.364599 -0.352637 -0.328668 0.493685 -0.313091 0.174314 -0.389156 -0.402781 -0.236212 -0.237555 -0.219953 -0.242283 -0.675113 0.226192 0.228689 0.268534 0.269283 0.218368 0.216095 0.223512 0.228073 0.226816 0.228636 0.228890 0.229244 0.231336 0.212090 0.229463 0.229373 0.00000 -5.57551269e-01 -8.14644168e-01 -5.68561179e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4172 -2.0706 -0.1445 2.5133 -88.1104 -104.3301 -118.1228 -11.8883 -0.3796 0.6415 15.4107 -0.8090 -14.6017 -11.8883 -0.3796 0.6415 8.0120 -2.2258 -15.3883 -58.0741 -62.3829 -8.6064 21.2497 4.3355 -6.4547 -6.4501 -10970.0769 -882.9221 -147.1028 -282.8512 -67.6728 12.4102 -18.6322 -86.1101 -24.7751 -2339.4130 -2368.5133 -190.8052 -4.3905 -33.2791 20.5131 0 -806.7993209 2.964E-9 1.626E-4 11.4574833,-0.6014787,-10.8560045,-8.8386963,-0.2822217,0.4769278 C01 [X(C17H16O2)] -0.5575513 -0.8146442 -0.0568561 @ 0.000732644 0.000246555 0.000032272 0.000134812 0.000271589 0.000018269 0.000075516 0.000134507 0.000005222 0.000038612 -0.000191677 0.000009104 0.000159072 0.000098383 0.000033533 0.000050192 -0.000009616 -0.000042371 -0.000222434 0.000080824 0.000022685 -0.000193003 -0.000146379 -0.000025454 0.000021226 -0.000105515 -0.000008226 0.000281123 -0.000047121 0.000021698 -0.000164917 0.000130983 -0.000031142 -0.000102406 -0.000278448 -0.000054697 -0.000356868 -0.000207689 -0.000003061 -0.000158454 0.000041620 -0.000017296 0.000124158 0.000091987 0.000029205 0.000064335 -0.000015137 0.000003483 -0.001058274 -0.000296160 -0.000015258 -0.000017072 -0.000018957 0.000001446 0.000000858 -0.000248966 -0.000032133 -0.000102438 -0.000029483 -0.000024327 -0.000026641 -0.000014892 0.000001900 0.000089083 -0.000001667 -0.000020749 0.000129830 0.000060980 0.000010723 0.000030766 -0.000034423 0.000071256 0.000037792 0.000012284 0.000022164 0.000100772 0.000046099 -0.000038607 0.000058566 0.000026321 -0.000021116 0.000018518 -0.000034901 -0.000000394 -0.000004007 0.000023619 -0.000002188 0.000086698 0.000122696 0.000003907 0.000123903 0.000115806 0.000019010 -0.000014480 -0.000000483 0.000002138 0.000050993 0.000042306 0.000008831 0.000000411 0.000073172 0.000036094 0.000011116 0.000061782 -0.000015919 236.1806999999999 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227276 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4108.inp" -scrdir="/scratch/" chk=000227276-Freq.chk nprocshared=4 mem=3GB #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 000227276 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 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.001055 0.000159 0.030717 0.009224 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.972669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.1676981075 222 520 222 67 67 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 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332702 0.000000 5.077561 5.154653 0.000000 2.398668 2.440261 2.862000 0.000000 4.852115 4.297952 1.428897 2.453493 0.000000 4.188403 4.885006 1.427270 2.446116 2.444247 0.000000 3.707044 2.895942 2.464256 1.421826 1.402665 2.814842 0.000000 2.782585 3.715379 2.472622 1.418888 2.827892 1.405850 2.449923 0.000000 6.499723 6.606581 1.468953 4.329954 2.554005 2.491756 3.830186 3.796148 0.000000 8.995718 8.839253 3.918161 6.732148 4.550077 5.031291 5.950542 6.332481 2.543174 0.000000 7.594001 7.368591 2.538467 5.291547 3.079602 3.791117 4.479563 5.002713 1.371602 1.471038 0.000000 1.400828 1.258225 4.348894 1.487667 3.795857 3.826846 2.498091 2.548669 5.817293 8.200296 6.748828 0.000000 9.517928 9.677018 4.551460 7.409989 5.490420 5.365881 6.849693 6.755574 3.082841 1.426879 2.552513 8.897656 0.000000 10.051502 9.627856 5.025486 7.708793 5.356570 6.267933 6.742300 7.493459 3.792167 1.425675 2.491274 9.131575 2.443758 0.000000 10.920801 11.071361 5.957172 8.817049 6.853696 6.757943 8.227825 8.153175 4.488222 2.465735 3.833773 10.304675 1.408177 2.816503 0.000000 11.392007 11.031548 6.330692 9.073022 6.750739 7.497937 8.142136 8.777766 5.006482 2.471710 3.798400 10.510545 2.826073 1.410240 2.444522 0.000000 1.495320 2.738028 6.544061 3.773450 6.200934 5.683520 4.945355 4.277671 7.979584 10.459146 9.041459 2.450715 11.009144 11.478843 12.413103 12.834567 0.000000 11.793157 11.697363 6.730282 9.572344 7.404847 7.715098 8.806653 9.074527 5.293750 2.858729 4.328810 11.047648 2.452596 2.446460 1.417004 1.413858 13.270185 0.000000 2.424229 4.230039 7.355956 4.812217 7.261068 6.276542 6.129129 4.920363 8.716490 11.250401 9.893776 3.724054 11.636324 12.374821 13.018158 13.685282 1.524814 13.988179 0.000000 5.818812 4.942533 2.193118 3.437515 1.094952 3.444590 2.156855 3.922714 2.804579 4.201301 2.805679 4.654603 5.352893 4.745582 6.631639 6.155751 7.099387 6.981042 8.241611 0.000000 4.828721 5.846948 2.180565 3.437880 3.438925 1.096939 3.911780 2.167760 2.683504 5.066399 4.054974 4.712970 5.100752 6.416373 6.432240 7.521972 6.297088 7.535389 6.663450 4.355008 0.000000 4.044957 2.553149 3.462044 2.167763 2.179727 3.909691 1.095058 3.433210 4.729423 6.623347 5.172208 2.669597 7.648731 7.242591 8.992282 8.652804 5.043474 9.446165 6.389972 2.497172 5.006613 0.000000 2.422328 4.025508 3.464520 2.173478 3.921175 2.178259 3.438301 1.093324 4.669468 7.209503 5.948517 2.768928 7.485509 8.434803 8.856968 9.675920 3.835628 9.870010 4.171315 5.015938 2.505777 4.329624 0.000000 6.812396 7.255347 2.171595 4.865672 3.490581 2.626210 4.635835 4.031050 1.099122 2.789746 2.129557 6.333835 2.778674 4.192566 4.148470 5.206759 8.307709 5.195524 8.869900 3.878296 2.345116 5.618346 4.709989 0.000000 7.572162 7.009700 2.781716 5.187949 2.770027 4.187176 4.134068 5.199120 2.128661 2.171947 1.099438 6.565423 3.488318 2.623324 4.637670 4.032430 8.957052 4.863000 9.950425 2.132994 4.689748 4.625651 6.232495 3.098668 0.000000 8.945051 9.350648 4.203946 6.989013 5.355143 4.756672 6.631013 6.162467 2.807369 2.191690 2.801416 8.464750 1.095498 3.443954 2.163684 3.921434 10.440073 3.437656 10.951867 5.439241 4.312428 7.533917 6.780612 2.139981 3.875161 0.000000 9.912835 9.240385 5.058045 7.524283 5.087806 6.412498 6.412045 7.513665 4.055232 2.180693 2.683823 8.878761 3.438847 1.097314 3.913815 2.173758 11.287480 3.438668 12.292913 4.297864 6.738720 6.760772 8.522350 4.693761 2.342555 4.354452 0.000000 11.428622 11.766905 6.613670 9.440868 7.639180 7.240219 8.978710 8.646050 5.163531 3.455131 4.720284 10.923247 2.171263 3.912343 1.095841 3.437742 12.923695 2.179821 13.419281 7.523426 6.761699 9.807184 9.249155 4.619702 5.610581 2.483689 5.009656 0.000000 12.214155 11.694983 7.199854 9.857736 7.469584 8.432394 8.833722 9.667867 5.946857 3.460065 4.665335 11.261517 3.921652 2.174512 3.439859 1.095588 13.630932 2.179729 14.546721 6.761391 8.525947 9.243117 10.603642 6.237281 4.701914 5.017022 2.499335 4.346359 0.000000 2.119468 2.682048 6.875884 4.082330 6.409242 6.126165 5.107914 4.747358 8.320820 10.749792 9.317091 2.704635 11.365892 11.711127 12.769221 13.080493 1.105007 13.574547 2.200586 7.237421 6.803021 5.066662 4.422798 8.714515 9.160984 10.845630 11.462964 13.318573 13.840040 0.000000 2.119562 2.666902 6.875335 4.078555 6.404587 6.128796 5.100955 4.749534 8.321330 10.747946 9.314114 2.696996 11.366947 11.707273 12.770928 13.077772 1.104955 13.574465 2.200891 7.231244 6.808350 5.055733 4.428690 8.719163 9.154211 10.848145 11.456683 13.322063 13.836065 1.789035 0.000000 12.871745 12.792714 7.816473 10.663057 8.499613 8.772087 9.901614 10.141692 6.372548 3.954194 5.424213 12.139945 3.444402 3.440830 2.184349 2.182528 14.351889 1.095468 15.048451 8.061395 8.544980 10.533382 10.915204 6.218826 5.936490 4.338539 4.344984 2.513082 2.515913 14.660108 14.660570 0.000000 3.397036 4.867545 8.416246 5.793938 8.247062 7.368372 7.054369 6.000582 9.794166 12.321941 10.950521 4.583915 12.731809 13.423986 14.116425 14.746691 2.164970 15.074249 1.105272 9.194088 7.768665 7.206203 5.275013 9.968813 10.967221 12.055111 13.308713 14.523727 15.592492 2.550141 2.550678 16.138009 0.000000 2.679632 4.653396 7.272252 4.911116 7.301314 6.123227 6.262831 4.834885 8.576992 11.107672 9.791777 4.003469 11.419738 12.272944 12.783364 13.553981 2.179063 13.795361 1.103548 8.311687 6.412018 6.623930 4.003803 8.655887 9.916876 10.694547 12.246857 13.139173 14.442474 3.115025 2.549997 14.841364 1.790505 0.000000 2.679287 4.661735 7.272320 4.913825 7.304919 6.120193 6.268036 4.832361 8.576047 11.108986 9.794132 4.008245 11.418248 12.276127 12.781219 13.556116 2.179045 13.794976 1.103586 8.316567 6.406004 6.631812 3.996974 8.650788 9.922633 10.691584 12.252225 13.135218 14.445778 2.549620 3.115216 14.840443 1.790410 1.790045 0.000000 C17H16O2 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 0 236.1806999999999 AuxInfo=1/0/N:19,17,18,15,16,13,14,11,9,5,6,7,8,10,3,4,12,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;;s9s10;s1s2s4;s10;s10;s13;s14;s1;s15s16;s17;s5;s6;s7;s8;s9;s11;s13;s14;s15;s16;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6663475 0.1007694 0.0951387 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= 10731 NPrTT= 55062 LenC2= 8432 LenP2D= 27011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.69D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -806.486017184498 -806.586972539329 -0.100955354832 -806.635868291644 -0.048895752315 -806.168634931222 0.467233360422 -806.761044829259 -0.592409898037 -806.797098405351 -0.036053576092 -806.799201496023 -0.002103090673 -806.799263087840 -0.000061591817 -806.799281523588 -0.000018435748 -806.799285012913 -0.000003489324 -806.799341978247 -0.000056965334 -806.799342074247 -0.000000096001 -806.799342065797 0.000000008450 -806.799342135505 -0.000000069708 -806.799342146051 -0.000000010546 -806.799342146473 -0.000000000421 -806.799342146514 -0.000000000042 -806.799342146540 -0.000000000026 -806.799342147 18 8.026571441381e+02 -4.264184703837e+03 1.461560519445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923065. 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= 24753 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= 1.04D-14 1.00D-09 XBig12= 1.70D+03 3.78D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.73D+02 3.06D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.07D+00 1.13D-01. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.38D-04 1.91D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.17D-08 2.93D-05. 12 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.10D-12 3.32D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.00D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 471.136 2.235 183.357 -0.071 0.154 82.788 837.695 1.500 407.322 -0.301 0.500 124.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1916.600S Mon Jan 8 01:58:44 2018 -18.79950 -18.75220 -10.02234 -9.95401 -9.93073 -9.92607 -9.92536 -9.91780 -9.91581 -9.91579 -9.91493 -9.91426 -9.91417 -9.91398 -9.91384 -9.91345 -9.91324 -9.91304 -9.89502 -0.99895 -0.92119 -0.79321 -0.78563 -0.73841 -0.71070 -0.69477 -0.68444 -0.68223 -0.65691 -0.60337 -0.57673 -0.55740 -0.55419 -0.54159 -0.51121 -0.50458 -0.47819 -0.46834 -0.43966 -0.43216 -0.42751 -0.41331 -0.40317 -0.39743 -0.38810 -0.38181 -0.38096 -0.37719 -0.37683 -0.35759 -0.34911 -0.34501 -0.34103 -0.33471 -0.32663 -0.31713 -0.31073 -0.30959 -0.30096 -0.29430 -0.28270 -0.25165 -0.24604 -0.23580 -0.23391 -0.22265 -0.19381 -0.10183 -0.05697 -0.04491 -0.04370 -0.00616 0.03529 0.05668 0.08170 0.08728 0.09109 0.09400 0.09925 0.10767 0.11269 0.11491 0.12644 0.13394 0.14298 0.14654 0.15594 0.15690 0.16413 0.17143 0.17733 0.18400 0.18844 0.19080 0.20091 0.20436 0.20842 0.22149 0.22952 0.23984 0.24632 0.25662 0.25926 0.26339 0.26556 0.26972 0.27116 0.27758 0.28076 0.28625 0.29227 0.30046 0.30177 0.30808 0.32114 0.32638 0.32929 0.33575 0.34269 0.34667 0.35304 0.35667 0.36403 0.36714 0.37527 0.37565 0.38527 0.38593 0.39002 0.39608 0.40255 0.40556 0.41117 0.41830 0.42508 0.43497 0.43655 0.44987 0.45013 0.46208 0.46788 0.47848 0.48163 0.49131 0.50172 0.51017 0.51504 0.53426 0.55167 0.57083 0.58444 0.60720 0.62195 0.62658 0.64184 0.65123 0.67183 0.68163 0.70418 0.71909 0.72587 0.73344 0.76395 0.77010 0.82141 0.84092 0.84861 0.86697 0.88062 0.89750 0.90610 0.92012 0.93733 0.94420 0.95105 0.96021 0.97995 0.99061 1.00433 1.03409 1.04894 1.05448 1.06406 1.06507 1.08103 1.08156 1.10005 1.13123 1.15366 1.18659 1.19932 1.24279 1.24792 1.26829 1.27910 1.29926 1.35525 1.36669 1.45756 1.47967 1.49767 1.67549 1.76141 22.25498 22.38851 22.47766 22.49423 22.50914 22.54679 22.55970 22.56933 22.61353 22.61827 22.65489 22.67236 22.70465 22.74321 22.75629 22.77178 22.79570 41.52037 41.56216 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 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 H H H -0.289478 -0.260201 0.524657 0.218527 -0.390186 -0.403890 -0.364646 -0.352562 -0.328690 0.493635 -0.313113 0.174299 -0.389080 -0.402822 -0.236222 -0.237547 -0.219957 -0.242276 -0.675119 0.226180 0.228704 0.268552 0.269261 0.218397 0.216124 0.223498 0.228089 0.226824 0.228632 0.228895 0.229247 0.231338 0.212090 0.229465 0.229374 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.289478 -0.260201 0.524657 0.218527 -0.164006 -0.175186 -0.096094 -0.083302 -0.110293 0.493635 -0.096989 0.174299 -0.165581 -0.174733 -0.009399 -0.008915 0.238185 -0.010937 -0.004190 0.00000 -5.50322320e-01 -8.21539139e-01 7.06147586e-05 4.71135670e+02 2.23481680e+00 1.83356966e+02 -7.14864240e-02 1.54140399e-01 8.27881686e+01 -5.7676 -0.0007 -0.0005 0.0008 3.2538 12.7069 21.8010 33.1111 46.5347 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 21.7843 33.1109 46.5061 47.2039 73.3882 85.9734 99.7262 109.2842 161.4883 167.7880 224.7674 241.8433 254.6770 282.8182 325.7318 331.0978 381.9516 403.1077 409.1600 453.7452 474.0758 495.7596 534.2062 576.3802 615.1646 632.6931 659.7764 678.7671 694.5125 751.6101 776.3745 786.6425 799.0625 818.8910 842.6128 844.6534 848.6286 855.9938 866.7589 896.9534 926.4450 976.1028 978.0581 987.6169 991.6545 997.1488 1000.5685 1005.5153 1022.5018 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