Gaussian 09 GINC-KIMIK2025 CBGUSER 000228763 EM64L-G09RevD.01 6-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 152.1058 0 1 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27583.inp" -scrdir="/scratch/" chk=000228763.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 000228763 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 16 16 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 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 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 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 8 8 4 5 13 6 14 15 7 16 17 7 18 19 20 21 9 10 22 23 11 24 25 12 26 27 28 29 30 1.4726 1.3752 1.2089 1.5357 1.5352 1.1079 1.5388 1.1023 1.1072 1.5365 1.1067 1.1019 1.5414 1.102 1.1044 1.1021 1.1044 1.5031 1.5325 1.1121 1.1116 1.5339 1.108 1.1105 1.5266 1.1078 1.1079 1.0962 1.0965 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 2 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 2 9 9 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 118.5966 104.5016 108.3127 108.0105 108.3346 113.85 113.3359 106.8443 110.868 110.0579 111.5527 111.2171 106.3508 105.8315 109.7573 111.8192 110.9511 112.1927 106.3478 107.0564 111.3926 110.329 111.2696 110.3906 106.446 106.5491 111.4501 110.5159 111.4365 110.5481 106.4014 121.8117 108.5183 129.6606 110.9544 108.4298 110.2916 110.6785 110.9669 105.3484 111.2985 109.9302 109.6673 110.1005 110.2479 105.4334 111.3911 110.0249 109.9878 109.7209 109.6636 105.9047 111.7177 111.6535 111.1847 107.2937 107.3872 107.3642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 8 8 8 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 2 2 2 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 5 13 2 9 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 30 -149.9449 94.7236 -28.3936 0.3276 179.3132 -119.5964 118.6553 1.2731 -4.2803 -126.0287 116.5892 122.7884 1.0401 -116.3421 130.0518 10.2654 -107.5066 17.2496 -102.5367 139.6913 -110.1147 130.0989 12.327 -10.3806 -132.2318 109.7733 110.9347 -10.9165 -128.9114 -130.5088 107.64 -10.355 -23.5267 -145.2884 96.6157 95.4734 -26.2883 -144.3842 -145.7298 92.5085 -25.5874 21.1311 142.9014 -98.9905 143.0595 -95.1703 22.9378 -98.9833 22.7869 140.895 147.7095 -90.5423 24.3345 -33.4103 88.3379 -156.7852 175.5069 -62.2361 53.2443 55.0836 177.3406 -67.179 -61.5068 60.7502 176.2305 179.5794 57.6759 -58.6153 57.4209 -64.4826 179.2263 -58.4941 179.6024 63.3112 -60.3348 59.8248 179.7087 61.7446 -178.0959 -58.212 177.6721 -62.1684 57.7155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5346 LenP2D= 17753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.69D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00117 0.00284 0.00322 0.00413 0.00677 0.00938 0.01354 0.02086 0.02106 0.03482 0.03529 0.03587 0.03755 0.04103 0.04406 0.04691 0.04761 0.04813 0.04896 0.05040 0.05124 0.05359 0.05494 0.05517 0.05571 0.05811 0.06193 0.06720 0.06803 0.07025 0.07309 0.07759 0.08304 0.08318 0.08658 0.09428 0.09771 0.11046 0.12157 0.12184 0.13074 0.14356 0.15863 0.16000 0.16055 0.17715 0.20398 0.20557 0.21874 0.21962 0.23420 0.25483 0.26223 0.26823 0.27123 0.28754 0.28813 0.29063 0.29390 0.29959 0.31883 0.32302 0.32385 0.32548 0.32635 0.32814 0.32818 0.32827 0.32885 0.33046 0.33260 0.33305 0.33363 0.33451 0.33491 0.33682 0.34059 0.34097 0.34153 0.34887 0.40003 0.52120 0.93608 RFO step: Lambda=-9.42051466D-07. 1 2 3 0.00195259 0.00000270 0.00000000 0.00010965 0.00010963 0.00010963 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D79 D80 D81 D82 D83 2.85501 2.63929 2.37042 2.91172 2.94505 2.08423 2.92633 2.09348 2.08409 2.94908 2.08619 2.08512 2.93200 2.08649 2.09082 2.08650 2.09214 2.87462 2.91770 2.09798 2.08737 2.91905 2.09428 2.09063 2.91747 2.09635 2.09667 2.09072 2.09037 2.08897 2.03240 1.85223 1.92304 1.86320 1.85349 1.99972 1.96885 1.81870 1.89698 1.94865 1.91581 1.99600 1.88553 1.84977 1.90086 1.94326 1.93837 1.96450 1.86730 1.79204 1.97381 1.91415 1.97303 1.92469 1.88507 1.82438 1.96028 1.92295 1.97024 1.91164 1.87447 2.15027 1.93402 2.19867 1.97035 1.87099 1.90242 1.90905 1.95174 1.85396 1.96156 1.91119 1.90154 1.91117 1.92095 1.85432 1.96340 1.91267 1.90627 1.91144 1.91129 1.85564 1.93680 1.93638 1.94599 1.87768 1.88177 1.88250 -2.81146 1.47229 -0.67124 -0.02822 3.09174 -1.56580 2.67544 0.59730 0.48069 -1.56125 2.64379 2.66616 0.62421 -1.45393 1.92295 -0.16368 -2.21862 -0.07568 -2.16232 2.06594 -2.27996 1.91659 -0.13834 -0.70003 -2.83191 1.34610 1.32881 -0.80307 -2.90824 -2.83223 1.31908 -0.78609 -0.35682 -2.49883 1.69551 1.70504 -0.43696 -2.52581 -2.48492 1.65626 -0.43259 0.65006 2.78557 -1.41001 2.78247 -1.36521 0.72240 -1.38856 0.74694 2.83455 2.67742 -1.50236 0.49739 -0.48654 1.61687 -2.66657 3.02215 -1.13289 0.88837 0.94063 3.06877 -1.19316 -1.10809 1.02006 3.04131 3.13238 1.00159 -1.02474 1.00422 -1.12656 3.13029 -1.02806 3.12435 1.09801 -1.04330 1.04318 -3.14133 1.08818 -3.10852 -1.00985 3.11668 -1.08003 1.01864 -0.00021 0.00031 -0.00003 0.00000 0.00005 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00009 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00010 0.00006 0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00009 -0.00020 0.00011 0.00007 -0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00008 -0.00009 -0.00008 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00006 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00003 0.00002 0.00003 0.00001 0.00001 0.00004 0.00001 0.00001 0.00005 0.00003 0.00003 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00065 0.00033 -0.00008 0.00045 0.00043 0.00007 -0.00021 -0.00005 0.00002 -0.00023 0.00026 -0.00011 -0.00036 0.00007 0.00006 0.00000 -0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00005 0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00014 0.00007 0.00115 0.00030 0.00025 -0.00129 -0.00033 0.00091 -0.00065 -0.00025 -0.00059 0.00033 0.00021 0.00066 -0.00035 0.00002 -0.00067 0.00049 -0.00015 -0.00027 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2.92635 2.09348 2.08409 2.94924 2.08616 2.08514 2.93205 2.08649 2.09081 2.08649 2.09213 2.87465 2.91769 2.09796 2.08739 2.91903 2.09428 2.09063 2.91747 2.09635 2.09668 2.09072 2.09037 2.08897 2.03256 1.85195 1.92307 1.86322 1.85342 1.99993 1.96891 1.81856 1.89697 1.94873 1.91587 1.99598 1.88555 1.84985 1.90113 1.94297 1.93888 1.96409 1.86717 1.79219 1.97379 1.91408 1.97293 1.92478 1.88503 1.82466 1.96029 1.92282 1.97014 1.91159 1.87445 2.15031 1.93393 2.19872 1.97038 1.87105 1.90238 1.90910 1.95166 1.85393 1.96154 1.91115 1.90159 1.91120 1.92097 1.85428 1.96342 1.91267 1.90632 1.91142 1.91127 1.85562 1.93680 1.93640 1.94599 1.87769 1.88177 1.88249 -2.81199 1.47198 -0.67166 -0.02838 3.09160 -1.56403 2.67721 0.59900 0.48233 -1.55962 2.64536 2.66797 0.62603 -1.45219 1.92014 -0.16728 -2.22205 -0.07814 -2.16556 2.06286 -2.28269 1.91308 -0.14168 -0.70021 -2.83204 1.34607 1.32858 -0.80326 -2.90832 -2.83239 1.31896 -0.78611 -0.35449 -2.49656 1.69787 1.70802 -0.43405 -2.52281 -2.48203 1.65909 -0.42967 0.64872 2.78437 -1.41133 2.78114 -1.36639 0.72109 -1.38994 0.74571 2.83320 2.67757 -1.50208 0.49764 -0.48636 1.61717 -2.66629 3.02311 -1.13195 0.88927 0.94145 3.06958 -1.19239 -1.10721 1.02092 3.04214 3.13213 1.00137 -1.02496 1.00402 -1.12674 3.13011 -1.02823 3.12419 1.09786 -1.04349 1.04301 -3.14151 1.08799 -3.10870 -1.01004 3.11643 -1.08026 1.01840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000048 0.008833 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010942e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 8 8 4 5 13 6 14 15 7 16 17 7 18 19 20 21 9 10 22 23 11 24 25 12 26 27 28 29 30 1.5108 1.3967 1.2544 1.5408 1.5585 1.1029 1.5485 1.1078 1.1029 1.5606 1.104 1.1034 1.5515 1.1041 1.1064 1.1041 1.1071 1.5212 1.544 1.1102 1.1046 1.5447 1.1082 1.1063 1.5439 1.1093 1.1095 1.1064 1.1062 1.1054 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 2 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 12 12 26 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 2 9 9 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 116.4478 106.1251 110.1823 106.7535 106.1969 114.5755 112.8066 104.2038 108.6889 111.6492 109.7678 114.3623 108.0328 105.9841 108.9111 111.3409 111.0602 112.5574 106.9886 102.6766 113.091 109.6725 113.0463 110.2765 108.0064 104.5293 112.3156 110.1767 112.8864 109.529 107.399 123.2012 110.8113 125.9746 112.8926 107.2 109.0005 109.3803 111.8263 106.224 112.389 109.5029 108.9501 109.5022 110.0625 106.2446 112.4943 109.588 109.2212 109.5176 109.5091 106.3205 110.9705 110.9466 111.4972 107.5833 107.8177 107.8592 -DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 8 8 8 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 2 2 2 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 5 13 2 9 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 28 29 30 28 29 30 28 29 -161.085 84.3562 -38.4594 -1.6169 177.1436 -89.7137 153.2914 34.2227 27.5418 -89.4531 151.4781 152.7595 35.7646 -83.3041 110.1768 -9.3785 -127.1173 -4.3364 -123.8917 118.3695 -130.6322 109.8126 -7.9263 -40.109 -162.2567 77.1261 76.1351 -46.0126 -166.6299 -162.2747 75.5776 -45.0397 -20.4443 -143.1722 97.1455 97.6918 -25.0361 -144.7184 -142.3752 94.8969 -24.7855 37.2457 159.6013 -80.7874 159.4236 -78.2208 41.3905 -79.5589 42.7966 162.4079 153.4048 -86.0788 28.4983 -27.8768 92.6397 -152.7833 173.1564 -64.9098 50.8996 53.8939 175.8277 -68.3629 -63.4889 58.445 174.2543 179.4721 57.3871 -58.7134 57.5378 -64.5471 179.3523 -58.9032 179.0118 62.9113 -59.7765 59.77 -179.9851 62.3483 -178.1052 -57.8602 178.5726 -61.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259440 0.000000 1.472611 2.730219 0.000000 2.378946 4.098311 1.535658 0.000000 2.438455 3.442367 1.535192 2.489629 0.000000 3.435100 5.188567 2.468967 1.538837 2.466964 0.000000 3.555486 4.878832 2.450448 2.476960 1.536508 1.541384 0.000000 1.375171 1.208871 2.449134 3.619774 3.271170 4.731576 4.636918 0.000000 2.337386 2.457656 3.732144 4.633490 4.477198 5.722904 5.771565 1.503092 0.000000 3.618507 2.942524 4.878077 5.988625 5.356336 6.982497 6.782121 2.501109 1.532532 0.000000 4.823808 4.421202 6.199976 7.141696 6.712540 8.138672 8.065566 3.861995 2.531658 1.533917 0.000000 6.102691 5.344119 7.392364 8.468571 7.747630 9.409013 9.167040 5.028227 3.889336 2.528153 1.526594 0.000000 2.098786 2.353654 1.107895 2.227451 2.220746 3.273373 3.159398 2.539155 3.982731 4.999135 6.398287 7.512185 0.000000 3.127069 4.464658 2.186187 1.102339 3.280922 2.197608 3.169005 4.174183 5.252313 6.613857 7.780206 9.111501 2.376431 0.000000 2.316629 4.334860 2.179534 1.107183 3.211521 2.197060 3.306448 3.590935 4.274597 5.740492 6.711514 8.126325 2.937538 1.768667 0.000000 2.408334 3.562914 2.174924 3.097146 1.106715 3.027478 2.191292 3.163829 4.088850 4.856274 6.115502 7.111706 2.999749 4.056782 3.511908 0.000000 3.107583 3.366545 2.197370 3.367457 1.101886 3.381724 2.203185 3.560309 4.876209 5.515979 6.966168 7.843173 2.393650 3.957259 4.180905 1.767896 0.000000 4.399192 6.024926 3.306378 2.195317 3.361579 1.101966 2.196024 5.663343 6.704564 7.993702 9.161340 10.447990 3.893018 2.353839 2.870962 4.048714 4.116172 0.000000 3.722770 5.737214 3.141291 2.183711 3.050385 1.104411 2.186738 5.081460 5.831672 7.112580 8.125233 9.426873 4.103519 2.979036 2.330697 3.248631 4.073626 1.767246 0.000000 4.220041 5.619405 3.359454 3.370826 2.194049 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85926 0.95025 0.88985 0.98906 1.22785 1.22059 0.14377 0.43513 0.42675 1.13244 0.85924 0.97269 0.83020 1.30878 1.05046 1.05735 0.44105 0.29342 0.27086 1.17448 0.81401 0.75175 0.54931 0.72416 0.87612 0.94198 -0.02440 0.03902 0.15299 1.17427 0.81420 0.72653 0.62801 0.88045 0.89057 0.90544 0.11968 0.16672 0.17777 1.17428 0.81421 0.72828 0.61268 0.88320 0.89697 0.89457 0.11557 0.17438 0.16628 1.17429 0.81427 0.72682 0.59805 0.90198 0.85912 0.90227 0.18393 0.09003 0.19380 1.17429 0.81425 0.72609 0.60791 0.87130 0.86940 0.92198 0.11860 0.10586 0.24284 1.17457 0.81389 0.80721 0.22054 0.86615 0.79907 0.80942 0.04033 0.11324 0.11868 1.17422 0.81416 0.72457 0.65147 0.87544 0.89916 0.92055 0.09208 0.16090 0.21037 1.17428 0.81428 0.72489 0.60625 0.85503 0.88285 0.92582 0.05158 0.12380 0.19607 1.17428 0.81429 0.72517 0.59811 0.86418 0.88635 0.91143 0.05014 0.13805 0.18057 1.17422 0.81434 0.72616 0.67477 0.89216 0.90362 0.92383 0.16866 0.19349 0.23309 0.51345 0.22001 0.51659 0.26539 0.50966 0.24530 0.51041 0.26495 0.51534 0.24292 0.51737 0.25865 0.51661 0.26188 0.51669 0.26166 0.51682 0.26215 0.50546 0.26237 0.50650 0.25243 0.51310 0.28592 0.50989 0.26806 0.51495 0.29005 0.51444 0.29101 0.51463 0.27128 0.51438 0.26888 0.51540 0.26568 0.7191 -0.9828 1.4186 1.8697 -67.2076 -74.6101 -76.9552 2.4770 -2.3612 3.2875 5.7167 -1.6858 -4.0309 2.4770 -2.3612 3.2875 25.4485 -0.6696 22.7493 6.0704 -3.1246 -0.9005 11.0617 -5.1964 6.2711 -2.4159 -4415.5428 -375.5457 -329.9103 -20.4770 -2.4578 -33.1885 0.1772 5.0159 7.9865 -799.9976 -780.1068 -116.6264 -0.4635 0.4648 -9.6730 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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332964 0.000000 1.510807 2.773225 0.000000 2.439204 4.231969 1.540817 0.000000 2.517137 3.312790 1.558455 2.478412 0.000000 3.133006 5.058347 2.437834 1.548545 2.461223 0.000000 3.467914 4.802497 2.490716 2.420702 1.560585 1.551546 0.000000 1.396651 1.254372 2.472397 3.716764 3.236563 4.459624 4.517070 0.000000 2.402980 2.475727 3.808655 4.797658 4.554527 5.415286 5.677240 1.521185 0.000000 3.728605 2.944971 4.990295 6.164622 5.456153 6.693759 6.711350 2.554444 1.543982 0.000000 4.947363 4.434507 6.331485 7.352126 6.875882 7.849533 8.026867 3.924151 2.566480 1.544697 0.000000 6.260434 5.369686 7.555430 8.696500 7.929683 9.145900 9.153871 5.119949 3.944909 2.567953 1.543857 0.000000 2.111784 2.457889 1.102928 2.236987 2.231091 3.405743 3.332664 2.572374 4.015533 5.084768 6.468631 7.629030 0.000000 3.360050 4.785142 2.166863 1.107820 2.956747 2.187615 2.783211 4.495110 5.690953 7.020363 8.257361 9.575548 2.437781 0.000000 2.510174 4.495919 2.200958 1.102852 3.414996 2.241259 3.419353 3.782524 4.600347 6.083276 7.107313 8.541128 2.758207 1.788846 0.000000 2.473982 3.103438 2.182369 3.241520 1.103963 3.039338 2.211867 2.935422 4.061893 4.779658 6.174162 7.143284 2.887463 3.923135 4.005131 0.000000 3.313994 3.423476 2.213108 3.225198 1.103399 3.368980 2.230252 3.733462 5.161922 5.887889 7.385356 8.316156 2.391720 3.392830 4.210557 1.774273 0.000000 4.167161 6.120199 3.423531 2.226703 3.439518 1.104122 2.228822 5.521466 6.434610 7.754582 8.861664 10.188315 4.286673 2.489899 2.732977 4.074989 4.223730 0.000000 2.952167 5.078866 2.812283 2.185342 2.864185 1.106416 2.195738 4.269087 4.955606 6.225183 7.250839 8.561651 3.888517 3.091266 2.502131 3.057228 3.920255 1.788436 0.000000 4.104590 5.395635 3.397207 3.403538 2.227795 2.226852 1.104131 5.069731 6.089361 6.997260 8.262166 9.309626 4.288955 3.853715 4.304974 2.417802 2.834480 2.732852 2.480489 0.000000 4.297366 5.418068 3.055537 2.825013 2.202950 2.186647 1.107115 5.304256 6.577183 7.605928 8.972804 10.082930 3.644620 2.742660 3.889701 3.059538 2.406685 2.463952 3.089297 1.782095 0.000000 2.853438 2.990577 4.206608 5.018350 5.232016 5.848378 6.305634 2.131983 1.110204 2.180381 2.761812 4.214179 4.267394 5.839113 4.612592 4.914217 5.828987 6.796101 5.437851 6.836555 7.144410 0.000000 2.459448 3.295317 3.956562 4.708780 4.596348 5.072264 5.476972 2.151336 1.104591 2.207298 2.872438 4.297402 4.433318 5.718915 4.453086 4.028052 5.381906 6.039959 4.418146 5.765218 6.470256 1.771420 0.000000 3.911474 3.134925 5.065789 6.303043 5.208217 6.612343 6.437782 2.844685 2.180506 1.108243 2.181125 2.793397 5.277015 7.184069 6.378532 4.368067 5.610694 7.690219 6.113759 6.569772 7.357990 3.095115 2.534883 0.000000 4.082661 2.658255 5.144395 6.438144 5.645288 7.130886 7.038401 2.726563 2.171916 1.106315 2.186891 2.812110 5.004941 7.168752 6.413978 5.073559 5.890471 8.206648 6.813259 7.416880 7.828357 2.558121 3.104142 1.771465 0.000000 5.018215 4.980405 6.478192 7.347854 6.974724 7.678786 7.960039 4.243460 2.792055 2.183048 1.109338 2.181401 6.788892 8.332661 7.053447 6.223543 7.615168 8.640961 6.951276 8.103392 8.971139 3.059005 2.649796 2.544339 3.101008 0.000000 5.166549 4.697648 6.552010 7.480352 7.315811 8.145665 8.465002 4.173898 2.796871 2.178431 1.109510 2.181420 6.589798 8.335054 7.104542 6.744623 7.829689 9.121013 7.590815 8.815048 9.372217 2.531277 3.214315 3.094483 2.535287 1.775779 0.000000 6.404754 5.517310 7.642097 8.828457 7.798978 9.117960 8.990073 5.307587 4.265524 2.832788 2.197755 1.106364 7.797024 9.731049 8.784230 6.911820 8.162512 10.169718 8.509305 9.025852 9.933521 4.778596 4.499405 2.604409 3.173476 2.548731 3.107861 0.000000 6.524874 5.266763 7.708492 8.942195 8.111197 9.519111 9.446036 5.255150 4.270517 2.832292 2.197313 1.106178 7.627154 9.735977 8.827297 7.391136 8.368919 10.585112 9.044053 9.676778 10.302981 4.458171 4.856055 3.150799 2.625107 3.107331 2.545179 1.785243 0.000000 7.130167 6.391913 8.486636 9.546213 8.916896 9.984364 10.086046 6.057046 4.763904 3.532957 2.203699 1.105434 8.586553 10.450762 9.306310 8.129235 9.354667 10.997340 9.338444 10.225166 11.042418 4.890662 4.998891 3.811747 3.828239 2.527322 2.530451 1.787311 1.787633 0.000000 2.4933826 0.3115903 0.3068395 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5339 LenP2D= 17713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.254998782479 -541.284171747081 -0.029172964601 -541.502834788729 -0.218663041648 -540.759569241561 0.743265547168 -541.513992967831 -0.754423726270 -541.598555809369 -0.084562841538 -541.599787042588 -0.001231233219 -541.599848707998 -0.000061665410 -541.599857456946 -0.000008748947 -541.599868390736 -0.000010933791 -541.599868502321 -0.000000111585 -541.599868512346 -0.000000010024 -541.599868588417 -0.000000076072 -541.599868599752 -0.000000011335 -541.599868599939 -0.000000000188 -541.599868599980 -0.000000000041 -541.599868599975 0.000000000005 -541.599868600 17 5.393792465338e+02 -2.691977935463e+03 8.962856305120e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82925826e-01 -3.86676405e-01 5.58132951e-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 8 8 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 1 1 0.000828266 -0.012169343 0.011945215 -0.010321485 0.045700146 -0.051992943 -0.003191235 -0.004684371 -0.002956485 0.004961927 -0.007195144 -0.005258504 0.000176804 0.009887463 0.000387082 0.008810459 -0.005730473 0.006938947 0.007777035 0.007779190 0.002594591 0.004698285 -0.038296785 0.040599717 -0.006794139 -0.003046819 0.003910953 -0.003119605 -0.000846008 -0.003854775 0.000203715 -0.000325991 0.000618228 -0.006083842 -0.000860062 0.001652001 0.001234333 0.000533618 0.002956111 0.001014171 0.000515199 -0.001818559 -0.000727779 0.003212361 -0.001834618 0.000035093 -0.003413238 -0.001129107 -0.000417720 0.001205580 -0.000833865 0.002184381 -0.000336227 0.000654400 -0.000689359 0.000013649 0.000861059 0.001026133 0.001392041 0.001299899 0.000516940 -0.000014441 -0.001747323 -0.000944256 0.002597548 -0.000847018 0.001247705 0.002752534 -0.004950645 0.000129328 -0.000556307 0.001395267 0.000331351 -0.001801561 0.001596067 0.000811283 0.000146272 0.000964625 0.000605202 -0.000350300 -0.001321987 0.001995845 0.004955468 0.003869234 -0.000543317 0.001579159 -0.006100806 -0.005755520 -0.002643158 0.002403236 0.051992943 0.010130070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.611369507853 -541.611434625418 -0.000065117564 -541.611588435639 -0.000153810221 -541.611588257702 0.000000177937 -541.611588736034 -0.000000478331 -541.611588729217 0.000000006817 -541.611588762492 -0.000000033275 -541.611588762556 -0.000000000064 -541.611588762557 -0.000000000001 -541.611588763 9 5.388330082690e+02 -2.682397915857e+03 8.918359071468e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.794502 -18.751293 -10.019159 -9.952848 -9.907022 -9.895174 -9.893132 -9.892389 -9.891254 -9.891046 -9.890832 -9.879773 -0.995719 -0.919014 -0.759453 -0.725075 -0.675820 -0.644305 -0.640271 -0.587591 -0.533378 -0.514550 -0.513338 -0.480482 -0.445931 -0.432593 -0.422396 -0.406490 -0.397970 -0.390317 -0.372955 -0.369248 -0.349763 -0.341131 -0.325561 -0.318844 -0.310320 -0.301249 -0.297772 -0.295897 -0.291401 -0.287401 -0.281917 -0.278370 -0.276255 -0.244427 -0.218227 -0.037485 0.052868 0.082553 0.089985 0.094399 0.105567 0.111385 0.119834 0.121736 0.128285 0.136338 0.139706 0.149883 0.156365 0.158308 0.160510 0.179687 0.183058 0.185795 0.190570 0.196030 0.198505 0.204537 0.211911 0.212923 0.226749 0.234190 0.239285 0.240466 0.263661 0.269315 0.276382 0.281719 0.289065 0.293503 0.295737 0.303163 0.310701 0.321456 0.329442 0.334249 0.353873 0.371228 0.386609 0.394801 0.402537 0.417310 0.427823 0.433032 0.434301 0.455004 0.459192 0.464906 0.469220 0.490919 0.499571 0.515389 0.554034 0.568838 0.578256 0.653277 0.687680 0.716191 0.758719 0.785184 0.847136 0.857067 0.879490 0.895627 0.907396 0.930755 0.958662 0.976129 0.980929 0.996006 1.005021 1.020443 1.038197 1.054449 1.086569 1.093310 1.097373 1.104030 1.119744 1.138589 1.156347 1.163010 1.196276 1.203838 1.211961 1.262324 1.326414 1.373753 1.428176 1.457867 1.686914 1.776399 22.404419 22.459076 22.535092 22.584335 22.608013 22.613002 22.656838 22.664001 22.670413 22.672178 41.529176 41.558538 29.115450 29.117070 15.957124 15.959976 15.955873 15.956890 15.957518 15.958457 15.959123 15.958276 15.958192 15.957716 2.479217 2.800940 1.396685 1.375380 1.456809 1.453418 1.479083 1.502681 1.605624 1.314897 1.298930 1.477752 1.196127 1.211530 1.047778 1.136047 1.563991 1.485913 1.099341 1.201323 1.301222 1.345133 1.403437 1.444231 1.205441 1.344385 1.303015 1.310674 1.330714 1.347095 1.211533 1.190798 1.625919 2.245304 2.412476 2.263385 2.018215 1.198850 1.055771 1.075917 1.128246 1.075197 1.088093 1.062582 1.152091 1.206120 1.351807 1.432722 1.177341 1.212867 1.425112 0.863534 1.283093 1.389002 1.364209 1.455170 1.155558 1.074892 1.138038 1.677780 1.185149 1.477014 1.569269 1.449889 1.406456 1.525573 1.307057 1.518831 1.260009 1.418712 1.343548 1.550299 1.349930 1.533353 1.501335 1.574074 1.678953 1.909553 1.553486 1.507232 1.463545 2.256063 2.572022 2.224820 1.350062 2.487329 2.602079 2.406936 2.281231 2.008586 2.273840 2.945022 1.636667 1.863337 1.966895 1.899641 2.369638 2.326746 2.522201 2.361838 2.967219 2.789587 2.905072 2.966676 2.987803 3.013472 3.003330 2.916045 3.076089 3.021173 3.088148 2.897648 2.635287 2.680894 2.576602 2.612437 2.677986 2.620329 2.579638 2.673544 2.711479 2.720257 2.581180 2.644736 2.804215 2.698727 2.742471 2.859048 2.969275 2.929909 5.125124 5.214291 57.407211 57.418683 57.412755 57.409132 57.404404 57.411378 57.382029 57.375003 57.372239 57.372250 105.849151 105.840945 5.388330082690D+02 PT3272.900S Sat Jan 6 10:38:52 2018 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 O O 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 H H -0.274886 -0.216483 0.000580 -0.483639 -0.460419 -0.444560 -0.452521 0.236906 -0.522919 -0.354857 -0.342575 -0.704348 0.266541 0.218019 0.245037 0.224642 0.241740 0.223988 0.221504 0.221649 0.221027 0.232166 0.241066 0.200979 0.222054 0.195004 0.194552 0.214094 0.216741 0.218920 0.00000 -9.89517 -9.89313 -9.89239 -9.89125 -9.89105 -9.89083 -9.87977 -0.99572 -0.91901 -0.75945 -0.72507 -0.67582 -0.64431 -0.64027 -0.58759 -0.53338 -0.51455 -0.51334 -0.48048 -0.44593 -0.43259 -0.42240 -0.40649 -0.39797 -0.39032 -0.37295 -0.36925 -0.34976 -0.34113 -0.32556 -0.31884 -0.31032 -0.30125 -0.29777 -0.29590 -0.29140 -0.28740 -0.28192 -0.27837 -0.27626 -0.24443 -0.21823 -0.03748 0.05287 0.08255 0.08999 0.09440 0.10557 0.11139 0.11983 0.12174 0.12829 0.13634 0.13971 0.14988 0.15636 0.15831 0.16051 0.17969 0.18306 0.18579 0.19057 0.19603 0.19850 0.20454 0.21191 0.21292 0.22675 0.23419 0.23929 0.24047 0.26366 0.26931 0.27638 0.28172 0.28906 0.29350 0.29574 0.30316 0.31070 0.32146 0.32944 0.33425 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-0.02544 0.07957 0.05984 -0.00920 -0.00916 -0.00775 0.00705 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85923 0.95213 0.90771 0.97670 1.21639 1.21430 0.16073 0.42925 0.43394 1.13253 0.85916 0.97542 0.85618 1.30993 1.03523 1.03239 0.45348 0.28910 0.30388 1.17453 0.81401 0.75085 0.57394 0.72928 0.86859 0.91900 -0.00893 0.04009 0.14615 1.17430 0.81420 0.72623 0.64374 0.88345 0.90230 0.87829 0.12965 0.19422 0.11289 1.17431 0.81423 0.72748 0.62086 0.88844 0.88067 0.89000 0.14977 0.13932 0.15935 1.17432 0.81427 0.72700 0.61391 0.91793 0.85569 0.87725 0.24213 0.08513 0.12251 1.17432 0.81427 0.72524 0.62003 0.87916 0.86181 0.90717 0.13965 0.10123 0.20883 1.17468 0.81392 0.80729 0.25578 0.84791 0.79471 0.78196 0.04075 0.11028 0.12841 1.17424 0.81416 0.72532 0.65510 0.86660 0.89814 0.92106 0.08875 0.16335 0.20529 1.17430 0.81429 0.72525 0.60868 0.84634 0.88082 0.93002 0.04938 0.12177 0.19702 1.17431 0.81430 0.72455 0.60673 0.85632 0.88205 0.91204 0.05121 0.14014 0.18104 1.17426 0.81437 0.72479 0.68560 0.88394 0.89783 0.91821 0.16756 0.19364 0.23172 0.51564 0.22723 0.51174 0.28778 0.51159 0.24717 0.51195 0.25479 0.51393 0.25628 0.51545 0.25860 0.51314 0.26994 0.51510 0.26793 0.51511 0.27416 0.50580 0.26215 0.50910 0.25102 0.51286 0.28811 0.51076 0.26571 0.51428 0.29199 0.51381 0.29375 0.51063 0.27877 0.51059 0.27576 0.51134 0.27275 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 O O 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 H H -0.282802 -0.247308 -0.007508 -0.459253 -0.444432 -0.430146 -0.431702 0.244317 -0.512022 -0.347862 -0.342674 -0.691911 0.257128 0.200487 0.241241 0.233263 0.229794 0.225956 0.216916 0.216979 0.210731 0.232045 0.239881 0.199028 0.223525 0.193729 0.192435 0.210604 0.213649 0.215910 0.00000 3.57514699e-01 -4.40259339e-01 4.63257252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9087 -1.1190 1.1775 1.8613 -66.3392 -75.7182 -76.2123 2.8481 -2.9800 3.5518 6.4174 -2.9617 -3.4557 2.8481 -2.9800 3.5518 28.1845 -1.9995 18.0307 6.3637 -3.2425 -2.4714 9.4554 -4.4375 6.5516 -2.9003 -4365.0766 -386.8554 -348.9357 -21.3710 40.6155 -32.6765 15.1474 44.5520 18.0015 -799.8583 -783.5981 -122.3963 -0.0124 14.5898 -6.5056 0 -541.6115888 9.949E-9 8.179E-5 4.7711672,-2.2019179,-2.5692493,2.1175232,-2.2155525,2.6407058 C01 [X(C10H18O2)] 0.3575147 -0.4402593 0.4632573 @ 0.000455812 -0.000118396 -0.000003481 0.000008091 0.000000569 0.000042455 -0.000311949 -0.000008341 0.000033020 -0.000044278 -0.000115807 0.000013590 0.000135611 0.000027585 0.000051471 0.000133020 -0.000063549 -0.000036115 -0.000077889 0.000092492 0.000071774 -0.000307500 0.000173327 -0.000154244 -0.000047800 -0.000034254 -0.000019784 0.000032009 -0.000009311 0.000002818 0.000023427 -0.000002511 -0.000010373 -0.000013790 0.000000838 0.000000858 0.000109213 0.000024547 -0.000036067 -0.000027086 0.000009003 -0.000001019 -0.000071704 0.000023805 0.000048760 -0.000027797 0.000052684 -0.000008393 0.000015950 -0.000067631 -0.000036074 0.000021715 0.000019051 -0.000059722 0.000006918 -0.000011146 0.000023119 -0.000046901 -0.000014466 0.000009503 -0.000009237 0.000012951 0.000033791 0.000045081 -0.000005746 0.000024822 0.000011452 0.000016584 0.000014552 0.000002208 0.000008301 -0.000011434 -0.000016881 0.000002226 0.000007005 0.000005487 -0.000000639 -0.000002210 -0.000006750 -0.000006376 -0.000000071 0.000001474 -0.000002756 0.000006882 0.000000601 0.000004889 -0.000000624 0.000001494 -0.000007922 -0.000004806 152.1058 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228763 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28747.inp" -scrdir="/scratch/" chk=000228763-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 000228763 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 16 16 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 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 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 1.0078250 1.0078250 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 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 (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| 0.000458 0.000109 0.087282 0.031575 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.180011e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.1174386095 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332963 0.000000 1.510807 2.773226 0.000000 2.439204 4.231969 1.540817 0.000000 2.517136 3.312790 1.558455 2.478412 0.000000 3.133006 5.058347 2.437834 1.548545 2.461223 0.000000 3.467914 4.802497 2.490716 2.420702 1.560585 1.551546 0.000000 1.396651 1.254372 2.472397 3.716764 3.236562 4.459624 4.517070 0.000000 2.402980 2.475727 3.808655 4.797657 4.554526 5.415286 5.677240 1.521184 0.000000 3.728605 2.944970 4.990294 6.164622 5.456152 6.693759 6.711349 2.554443 1.543981 0.000000 4.947363 4.434506 6.331485 7.352126 6.875881 7.849533 8.026867 3.924151 2.566480 1.544697 0.000000 6.260434 5.369686 7.555431 8.696500 7.929683 9.145901 9.153871 5.119949 3.944909 2.567954 1.543857 0.000000 2.111784 2.457889 1.102928 2.236987 2.231091 3.405743 3.332664 2.572374 4.015532 5.084767 6.468632 7.629030 0.000000 3.360050 4.785142 2.166862 1.107820 2.956746 2.187615 2.783210 4.495110 5.690953 7.020362 8.257361 9.575547 2.437780 0.000000 2.510174 4.495920 2.200958 1.102852 3.414995 2.241259 3.419353 3.782524 4.600347 6.083276 7.107314 8.541128 2.758207 1.788846 0.000000 2.473982 3.103438 2.182370 3.241520 1.103963 3.039339 2.211867 2.935422 4.061894 4.779658 6.174162 7.143285 2.887463 3.923135 4.005131 0.000000 3.313994 3.423476 2.213108 3.225198 1.103399 3.368980 2.230252 3.733462 5.161921 5.887889 7.385356 8.316156 2.391721 3.392829 4.210557 1.774272 0.000000 4.167161 6.120199 3.423530 2.226702 3.439518 1.104121 2.228822 5.521465 6.434610 7.754581 8.861664 10.188315 4.286673 2.489899 2.732976 4.074989 4.223729 0.000000 2.952167 5.078866 2.812282 2.185341 2.864184 1.106416 2.195739 4.269087 4.955606 6.225183 7.250839 8.561651 3.888517 3.091265 2.502130 3.057229 3.920255 1.788435 0.000000 4.104590 5.395635 3.397207 3.403538 2.227795 2.226852 1.104131 5.069731 6.089362 6.997260 8.262166 9.309627 4.288955 3.853715 4.304973 2.417802 2.834480 2.732851 2.480490 0.000000 4.297366 5.418068 3.055536 2.825013 2.202950 2.186646 1.107115 5.304255 6.577183 7.605927 8.972803 10.082929 3.644620 2.742660 3.889700 3.059538 2.406684 2.463951 3.089296 1.782094 0.000000 2.853438 2.990577 4.206608 5.018350 5.232016 5.848378 6.305634 2.131984 1.110204 2.180380 2.761812 4.214179 4.267394 5.839113 4.612592 4.914218 5.828987 6.796101 5.437851 6.836555 7.144410 0.000000 2.459448 3.295317 3.956562 4.708780 4.596347 5.072265 5.476973 2.151336 1.104591 2.207298 2.872438 4.297402 4.433318 5.718915 4.453086 4.028053 5.381906 6.039959 4.418146 5.765219 6.470256 1.771419 0.000000 3.911474 3.134924 5.065790 6.303043 5.208217 6.612343 6.437783 2.844685 2.180506 1.108243 2.181125 2.793397 5.277015 7.184069 6.378532 4.368068 5.610694 7.690219 6.113759 6.569772 7.357989 3.095114 2.534883 0.000000 4.082661 2.658255 5.144395 6.438144 5.645287 7.130887 7.038401 2.726563 2.171917 1.106316 2.186892 2.812110 5.004941 7.168752 6.413979 5.073559 5.890471 8.206648 6.813259 7.416881 7.828357 2.558122 3.104143 1.771465 0.000000 5.018215 4.980404 6.478193 7.347854 6.974724 7.678786 7.960040 4.243460 2.792055 2.183048 1.109338 2.181402 6.788892 8.332661 7.053447 6.223543 7.615168 8.640961 6.951277 8.103392 8.971138 3.059004 2.649796 2.544339 3.101008 0.000000 5.166548 4.697647 6.552009 7.480352 7.315811 8.145665 8.465002 4.173898 2.796872 2.178431 1.109510 2.181420 6.589798 8.335053 7.104542 6.744623 7.829689 9.121013 7.590815 8.815049 9.372216 2.531277 3.214315 3.094482 2.535287 1.775779 0.000000 6.404754 5.517310 7.642097 8.828457 7.798978 9.117960 8.990073 5.307587 4.265524 2.832788 2.197755 1.106364 7.797024 9.731049 8.784230 6.911820 8.162512 10.169718 8.509306 9.025852 9.933521 4.778596 4.499405 2.604410 3.173476 2.548731 3.107861 0.000000 6.524875 5.266762 7.708492 8.942195 8.111197 9.519112 9.446036 5.255150 4.270518 2.832292 2.197313 1.106178 7.627154 9.735977 8.827298 7.391137 8.368920 10.585112 9.044054 9.676779 10.302981 4.458171 4.856055 3.150800 2.625107 3.107332 2.545179 1.785244 0.000000 7.130167 6.391912 8.486636 9.546213 8.916895 9.984364 10.086046 6.057046 4.763904 3.532957 2.203699 1.105433 8.586553 10.450761 9.306311 8.129235 9.354666 10.997340 9.338445 10.225166 11.042417 4.890661 4.998891 3.811747 3.828239 2.527322 2.530451 1.787311 1.787633 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:12,11,10,6,7,4,5,9,3,8,2,1/E:(4,5)(6,7)/CRV:10.3,11.1/rA:30OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4933831 0.3115903 0.3068395 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= 5886 NPrTT= 29226 LenC2= 5339 LenP2D= 17713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 152 152 152 152 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.271937643858 -541.385007139684 -0.113069495826 -541.456519113454 -0.071511973770 -540.833215334768 0.623303778686 -541.554151568220 -0.720936233452 -541.599214324730 -0.045062756511 -541.611108915580 -0.011894590850 -541.611414878975 -0.000305963395 -541.611437644243 -0.000022765269 -541.611563308966 -0.000125664723 -541.611563384543 -0.000000075577 -541.611563462594 -0.000000078051 -541.611563515131 -0.000000052538 -541.611563540226 -0.000000025094 -541.611563541213 -0.000000000988 -541.611563541239 -0.000000000025 -541.611563541239 0.000000000000 -541.611563541 17 5.388330902992e+02 -2.682398065622e+03 8.918359731723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76932027. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.10D+02 3.81D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 4.23D+01 1.48D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.02D-01 3.20D-02. 89 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.12D-05 4.31D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.50D-09 3.44D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 6.56D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 400 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.343 -2.274 101.915 1.187 -0.019 93.299 182.376 -6.881 185.002 2.852 -9.567 152.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.900S Sat Jan 6 10:43:35 2018 -18.79451 -18.75129 -10.01916 -9.95285 -9.90702 -9.89517 -9.89314 -9.89239 -9.89125 -9.89104 -9.89083 -9.87977 -0.99572 -0.91901 -0.75944 -0.72507 -0.67582 -0.64431 -0.64027 -0.58759 -0.53338 -0.51455 -0.51334 -0.48048 -0.44592 -0.43259 -0.42239 -0.40649 -0.39797 -0.39032 -0.37296 -0.36925 -0.34976 -0.34113 -0.32556 -0.31885 -0.31032 -0.30125 -0.29777 -0.29590 -0.29140 -0.28740 -0.28192 -0.27837 -0.27626 -0.24443 -0.21823 -0.03749 0.05287 0.08255 0.08999 0.09439 0.10556 0.11139 0.11982 0.12173 0.12828 0.13633 0.13970 0.14988 0.15637 0.15830 0.16050 0.17969 0.18306 0.18579 0.19057 0.19603 0.19850 0.20454 0.21191 0.21292 0.22675 0.23419 0.23928 0.24046 0.26366 0.26931 0.27638 0.28172 0.28905 0.29350 0.29574 0.30316 0.31067 0.32145 0.32945 0.33425 0.35387 0.37123 0.38659 0.39482 0.40252 0.41731 0.42782 0.43303 0.43428 0.45500 0.45918 0.46489 0.46921 0.49090 0.49956 0.51538 0.55404 0.56881 0.57826 0.65326 0.68768 0.71620 0.75872 0.78516 0.84714 0.85705 0.87948 0.89563 0.90741 0.93076 0.95866 0.97613 0.98093 0.99601 1.00502 1.02043 1.03819 1.05444 1.08657 1.09331 1.09737 1.10402 1.11974 1.13859 1.15634 1.16301 1.19628 1.20384 1.21196 1.26231 1.32642 1.37375 1.42818 1.45787 1.68690 1.77639 22.40442 22.45908 22.53509 22.58434 22.60801 22.61301 22.65684 22.66400 22.67042 22.67218 41.52918 41.55854 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 O O 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 H H -0.282700 -0.247267 -0.007756 -0.459144 -0.444535 -0.430178 -0.431635 0.244215 -0.511912 -0.347962 -0.342632 -0.691878 0.257242 0.200444 0.241234 0.233337 0.229811 0.225955 0.216913 0.216967 0.210713 0.232046 0.239865 0.199043 0.223531 0.193721 0.192432 0.210595 0.213636 0.215898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.282700 -0.247267 0.249486 -0.017467 0.018613 0.012690 -0.003955 0.244215 -0.040000 0.074612 0.043522 -0.051749 0.00000 3.38008369e-01 -6.07455576e-01 2.30166033e-01 1.42342756e+02 -2.27408124e+00 1.01915184e+02 1.18659101e+00 -1.93841370e-02 9.32988990e+01 -20.7939 -13.5776 -8.4600 0.0002 0.0006 0.0006 7.9182 28.2088 44.9119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9326 24.5156 44.7150 63.5790 69.7211 107.0530 133.4688 173.4099 223.1247 228.7308 252.3708 297.5915 368.0222 410.7230 459.6978 553.9223 578.2836 641.2897 698.3861 728.8493 771.5353 791.9836 801.1650 855.3037 875.6775 898.5700 904.3763 906.9107 921.1657 935.6062 948.7306 1015.3723 1032.1371 1055.3703 1078.6587 1089.0454 1094.5340 1107.6644 1140.9498 1160.0988 1162.6102 1198.0858 1207.2543 1218.9617 1258.0744 1262.0357 1276.2226 1285.0705 1290.3386 1305.6491 1311.8646 1317.7957 1327.7317 1341.6196 1360.1710 1389.1137 1441.9508 1450.4686 1459.9638 1469.2707 1469.5332 1476.5799 1477.0297 1481.6668 1488.6776 1630.8985 2964.1151 2974.0416 2974.9674 2989.7353 2993.2361 2996.7588 3003.2567 3008.3515 3021.5209 3042.0376 3054.3176 3063.8867 3064.3736 3070.5946 3073.2250 3074.0142 3081.8205 3090.1354 2.8160 2.2038 5.4626 2.7158 2.3210 2.1477 3.1563 2.4572 1.8999 1.4625 2.8632 4.1195 2.5822 3.4816 2.5607 1.9330 3.2229 3.0904 3.3845 1.1223 2.8756 1.3848 1.7768 2.0056 4.2464 2.1809 2.1429 2.1841 1.2873 1.4754 3.3804 1.4657 3.5951 1.7753 2.0385 2.1113 1.7634 2.0647 2.1844 1.6123 1.6311 1.5379 1.4500 1.3516 1.3486 1.2710 1.2121 1.3243 1.0742 1.2498 1.3736 1.4460 1.4624 1.4722 1.6859 1.2171 1.0854 1.0883 1.0802 1.0660 1.0842 1.0429 1.0660 1.0997 1.0841 9.9757 1.0590 1.0457 1.0554 1.0622 1.0626 1.0657 1.0620 1.0983 1.0629 1.0971 1.0935 1.0957 1.0977 1.1017 1.1004 1.0997 1.1008 1.1035 0.0001 0.0008 0.0064 0.0065 0.0066 0.0145 0.0331 0.0435 0.0557 0.0451 0.1074 0.2150 0.2061 0.3460 0.3188 0.3494 0.6350 0.7488 0.9726 0.3513 1.0085 0.5118 0.6719 0.8644 1.9185 1.0375 1.0327 1.0584 0.6436 0.7610 1.7927 0.8903 2.2565 1.1650 1.3974 1.4753 1.2447 1.4925 1.6754 1.2784 1.2990 1.3006 1.2451 1.1833 1.2576 1.1927 1.1631 1.2886 1.0538 1.2553 1.3928 1.4795 1.5189 1.5613 1.8377 1.3838 1.3296 1.3491 1.3565 1.3559 1.3795 1.3396 1.3702 1.4224 1.4156 15.6332 5.4821 5.4496 5.5035 5.5938 5.6091 5.6386 5.6435 5.8564 5.7174 5.9818 6.0101 6.0601 6.0730 6.1199 6.1234 6.1226 6.1598 6.2082 0.0882 0.3508 1.4437 0.2334 0.4273 0.1224 2.9379 3.6772 2.3080 2.3283 0.5914 6.6980 2.1641 6.4080 0.4000 2.6083 3.5983 2.0060 0.6238 12.5338 9.3646 0.4450 3.3634 5.4979 12.7634 12.9956 4.9436 4.5719 4.1840 23.0840 46.7833 1.6007 19.2439 11.6786 15.9778 89.1966 7.9919 2.8199 248.0540 29.5420 0.9931 3.4136 10.3348 1.0249 45.6399 5.1337 14.0432 0.1434 2.3413 0.2140 0.9367 1.2289 38.1561 10.2562 5.2149 14.3716 18.1780 14.0649 8.6719 0.7592 10.5726 12.5049 3.1928 6.8766 20.3252 163.5347 30.7232 30.6001 5.1097 44.1568 40.4328 25.4154 33.8655 11.7756 21.8027 3.1701 33.8003 5.1531 1.9580 29.9342 90.7593 67.6061 11.4852 81.9154 8 8 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 1 1 0.00 0.01 0.08 -0.02 0.00 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