Gaussian 09 GINC-KIMIK2065 CBGUSER 000264812 EM64L-G09RevD.01 5-Mar-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:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23553.inp" -scrdir="/scratch/" chk=000264812.chk nprocshared=4 mem=3GB #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 000264812 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 7 8 8 8 9 9 9 10 10 10 11 11 11 3 30 12 4 5 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 12 28 29 1.4482 0.9719 1.2117 1.5345 1.5353 1.1187 1.5316 1.1089 1.1132 1.5296 1.1106 1.1085 1.5359 1.1084 1.1096 1.5346 1.1137 1.1099 1.5301 1.112 1.1099 1.5337 1.1114 1.1073 1.5204 1.1092 1.1122 1.5136 1.1095 1.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 2 2 10 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 10 11 11 110.9057 110.3452 102.9455 106.6775 114.3282 111.2729 110.7014 113.8736 109.1122 109.5938 109.757 109.5985 104.4841 114.3217 108.481 108.4835 109.6431 110.6746 104.7798 114.8012 109.5887 108.5882 108.6075 109.4071 105.4361 115.5581 109.9211 108.3785 109.2229 108.2721 104.9409 114.4176 109.6221 108.5309 109.8594 108.4678 105.5514 114.6062 108.078 109.9267 108.6171 108.9177 106.3666 114.7325 109.8371 109.8563 108.4022 108.4267 105.1341 113.312 109.5833 109.4234 108.4306 110.2305 105.5651 119.994 122.9511 117.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 30 30 30 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 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 29 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 12 4 5 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 2 11 2 11 2 11 2 10 2 10 2 10 -46.2887 -168.7051 74.7109 87.8093 -35.1874 -149.036 -156.732 80.2714 -33.5772 -30.4089 -153.4056 92.7458 173.8927 51.2076 -62.079 54.1943 -68.4908 178.2226 -72.4254 164.8896 51.603 56.2096 -66.3065 179.0013 178.8535 56.3374 -58.3548 -66.9426 170.5413 55.8491 70.5795 -53.5798 -167.7456 -167.369 68.4717 -45.6941 -52.2686 -176.4279 69.4063 67.8369 -56.0765 -170.8921 -169.1194 66.9671 -47.8484 -54.5135 -178.4269 66.7575 -70.0083 168.7364 53.0384 54.5144 -66.7409 177.5611 168.2597 47.0044 -68.6936 -72.9524 164.6583 49.4841 50.834 -71.5552 173.2705 165.7418 43.3526 -71.8217 -54.1111 -175.356 69.3388 66.8479 -54.3969 -169.7022 -177.6991 61.056 -54.2492 130.9761 -51.3279 -105.862 71.834 7.7703 -174.5338 -26.7061 155.672 95.185 -82.4369 -149.7118 32.6663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5714 LenP2D= 19938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.86D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00300 0.00359 0.00470 0.00528 0.00997 0.01054 0.01153 0.01544 0.02106 0.02863 0.03304 0.03371 0.03578 0.03732 0.03926 0.04194 0.04353 0.04610 0.04659 0.04769 0.04821 0.04908 0.05289 0.05549 0.05977 0.06014 0.06866 0.07916 0.08664 0.08745 0.08856 0.08908 0.09105 0.09142 0.09365 0.09756 0.10214 0.10439 0.12722 0.12845 0.12907 0.13273 0.13581 0.13762 0.15536 0.16043 0.17862 0.20262 0.21598 0.22129 0.23405 0.24702 0.25033 0.27182 0.28506 0.28783 0.29111 0.29190 0.29438 0.29531 0.30471 0.30754 0.31545 0.31948 0.32270 0.32347 0.32411 0.32482 0.32573 0.32608 0.32623 0.32653 0.32683 0.32709 0.32742 0.32796 0.32898 0.33181 0.33597 0.34275 0.38422 0.52450 0.85594 RFO step: Lambda=-5.16232051D-08. 1 2 0.00048488 0.00000079 0.00000078 0.00000021 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 D84 D85 D86 D87 2.80982 1.87337 2.38698 2.92447 2.91437 2.09603 2.92977 2.09417 2.08607 2.93059 2.09492 2.09379 2.93228 2.10128 2.09497 2.93356 2.09004 2.09490 2.94108 2.09239 2.09351 2.93708 2.09052 2.09553 2.90355 2.10163 2.08980 2.89720 2.10213 2.08407 1.89419 1.93281 1.82413 1.87735 1.99877 1.91715 1.90824 2.00512 1.87260 1.92417 1.91409 1.89358 1.84789 2.04762 1.86429 1.87822 1.88959 1.92035 1.85394 2.01721 1.91964 1.89204 1.88473 1.89691 1.84567 2.06925 1.92801 1.85966 1.89641 1.85985 1.83505 2.01833 1.92510 1.88423 1.91596 1.87039 1.84029 2.04675 1.86966 1.91162 1.88182 1.88072 1.86545 2.06005 1.87415 1.92811 1.85436 1.87075 1.86667 2.00320 1.88723 1.94793 1.85010 1.92501 1.83991 2.10197 2.10851 2.07067 -0.94351 -3.10444 1.15161 1.47962 -0.65333 -2.65780 -2.74650 1.40373 -0.60074 -0.59154 -2.72449 1.55422 3.05781 0.93471 -1.04996 0.93993 -1.18317 3.11534 -1.21981 2.94027 0.95560 1.09894 -1.04038 -3.05061 -3.07387 1.07000 -0.94023 -1.06313 3.08074 1.07051 1.14382 -1.06039 -3.04461 -3.02944 1.04954 -0.93468 -1.01033 3.06865 1.08442 1.06484 -1.12190 -3.12428 -3.06061 1.03584 -0.96654 -1.06621 3.03024 1.02786 -1.16348 3.00312 0.98596 1.05578 -1.06081 -3.07797 3.02505 0.90846 -1.10870 -1.21209 2.97810 0.94838 0.97933 -1.11366 3.13981 2.96950 0.87650 -1.15322 -0.91808 -2.97886 1.28836 1.19216 -0.86862 -2.88459 -3.08321 1.13920 -0.87676 2.29957 -0.90993 -1.88035 1.19333 0.11074 -3.09876 -0.55618 2.65358 1.52545 -1.54797 -2.77438 0.43539 0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 0.00002 -0.00005 -0.00001 0.00001 0.00003 -0.00009 0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00010 -0.00009 0.00011 -0.00009 0.00004 0.00001 0.00002 -0.00006 -0.00006 0.00000 0.00006 -0.00001 0.00008 0.00000 -0.00007 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0.00091 0.00082 0.00085 0.00076 -0.00017 -0.00007 -0.00021 -0.00012 -0.00019 -0.00009 2.80977 1.87335 2.38698 2.92443 2.91444 2.09608 2.92982 2.09415 2.08599 2.93057 2.09495 2.09374 2.93233 2.10121 2.09497 2.93352 2.09002 2.09492 2.94103 2.09238 2.09351 2.93700 2.09052 2.09550 2.90357 2.10163 2.08974 2.89707 2.10216 2.08403 1.89432 1.93273 1.82400 1.87736 1.99889 1.91717 1.90830 2.00507 1.87258 1.92425 1.91406 1.89359 1.84792 2.04784 1.86413 1.87822 1.88965 1.92024 1.85391 2.01730 1.91940 1.89208 1.88485 1.89684 1.84572 2.06919 1.92808 1.85961 1.89645 1.85984 1.83506 2.01826 1.92518 1.88417 1.91600 1.87041 1.84026 2.04669 1.86978 1.91160 1.88165 1.88081 1.86550 2.06006 1.87429 1.92812 1.85413 1.87077 1.86670 2.00314 1.88730 1.94795 1.84995 1.92506 1.83998 2.10192 2.10843 2.07080 -0.94705 -3.10799 1.14805 1.48028 -0.65258 -2.65712 -2.74600 1.40433 -0.60020 -0.59086 -2.72371 1.55494 3.05741 0.93421 -1.05035 0.93965 -1.18355 3.11507 -1.22024 2.93974 0.95518 1.09894 -1.04041 -3.05059 -3.07395 1.06988 -0.94031 -1.06319 3.08064 1.07046 1.14404 -1.06023 -3.04448 -3.02923 1.04969 -0.93456 -1.01018 3.06873 1.08449 1.06490 -1.12191 -3.12427 -3.06069 1.03568 -0.96668 -1.06621 3.03017 1.02781 -1.16328 3.00349 0.98621 1.05605 -1.06036 -3.07764 3.02535 0.90894 -1.10834 -1.21268 2.97768 0.94784 0.97883 -1.11399 3.13936 2.96900 0.87618 -1.15366 -0.91850 -2.97911 1.28798 1.19171 -0.86890 -2.88500 -3.08364 1.13894 -0.87716 2.30046 -0.90913 -1.87944 1.19415 0.11159 -3.09800 -0.55635 2.65351 1.52523 -1.54809 -2.77456 0.43530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.003985 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 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 3 30 12 4 5 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 12 28 29 1.4869 0.9913 1.2631 1.5476 1.5422 1.1092 1.5504 1.1082 1.1039 1.5508 1.1086 1.108 1.5517 1.112 1.1086 1.5524 1.106 1.1086 1.5564 1.1072 1.1078 1.5542 1.1063 1.1089 1.5365 1.1121 1.1059 1.5331 1.1124 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 12 12 28 2 2 10 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 12 28 29 28 29 29 10 11 11 108.5293 110.7421 104.5149 107.5645 114.5211 109.8448 109.3341 114.8847 107.2922 110.2471 109.6691 108.4942 105.8763 117.3198 106.816 107.614 108.2656 110.0282 106.2227 115.5775 109.9871 108.406 107.9872 108.685 105.7489 118.5595 110.4668 106.5507 108.6564 106.5613 105.1407 115.6417 110.3 107.9584 109.7765 107.1652 105.4407 117.2703 107.1238 109.5278 107.8206 107.7572 106.8822 118.0321 107.3807 110.4727 106.2471 107.1859 106.9522 114.7751 108.1301 111.608 106.0028 110.2948 105.419 120.434 120.8088 118.6407 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 30 30 30 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 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 26 26 27 27 9 9 28 28 29 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 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 7 7 7 7 7 7 7 7 7 8 8 8 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 12 12 12 12 12 12 12 12 12 12 12 4 5 13 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 12 28 29 12 28 29 12 28 29 2 11 2 11 2 11 2 10 2 10 2 -54.059 -177.8711 65.9826 84.7761 -37.4328 -152.2809 -157.3631 80.428 -34.4201 -33.8927 -156.1016 89.0503 175.1999 53.5552 -60.1581 53.8539 -67.7908 178.4959 -69.89 168.4653 54.752 62.9644 -59.6093 -174.7868 -176.1201 61.3063 -53.8712 -60.913 176.5134 61.3359 65.5359 -60.7557 -174.4435 -173.5739 60.1344 -53.5534 -57.8876 175.8208 62.133 61.0109 -64.2802 -179.0079 -175.3598 59.349 -55.3787 -61.0891 173.6197 58.892 -66.6624 172.0661 56.4912 60.4916 -60.7799 -176.3548 173.3225 52.051 -63.5239 -69.4478 170.6324 54.3381 56.1118 -63.808 179.8977 170.1397 50.2199 -66.0744 -52.6021 -170.6764 73.8176 68.3057 -49.7685 -165.2746 -176.6546 65.2711 -50.2349 131.7558 -52.1351 -107.7361 68.3729 6.3448 -177.5461 -31.867 152.0391 87.4016 -88.6923 -158.96 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576628 0.000000 1.448194 4.148985 0.000000 2.448956 3.598679 1.534544 0.000000 2.334649 4.199053 1.535292 2.579360 0.000000 3.274788 3.918770 2.569606 1.531557 3.909612 0.000000 3.747769 3.116755 2.575131 3.072997 1.529622 4.308901 0.000000 4.034837 3.549317 3.091816 2.584194 4.326043 1.535888 4.460194 0.000000 4.527473 2.860985 3.249792 3.853782 2.592361 4.694719 1.534640 4.319073 0.000000 5.069715 2.370966 3.834189 3.211479 4.669087 2.577450 4.278082 1.530131 3.898386 0.000000 4.522742 2.398816 3.165396 3.523203 3.249563 3.860563 2.582115 3.085273 1.533682 2.587068 0.000000 4.909923 1.211670 3.490036 3.150943 3.823316 3.252193 3.047503 2.568932 2.545698 1.520361 1.513622 0.000000 2.068478 4.125823 1.118686 2.202712 2.196100 2.661740 2.952023 2.613608 3.069516 3.423990 2.617267 3.205318 0.000000 2.526149 4.426881 2.167648 1.108869 2.993470 2.173341 3.662308 3.528205 4.712816 4.199663 4.575905 4.161701 3.073089 0.000000 3.346735 2.679985 2.177126 1.113235 2.658127 2.174569 2.567725 2.897750 3.375086 2.954874 3.175997 2.545681 2.764920 1.756808 0.000000 2.476020 4.856238 2.161379 2.886625 1.110602 4.362030 2.171479 5.077858 3.523694 5.466522 4.282010 4.661529 3.089342 2.880317 2.981424 0.000000 2.568433 4.986563 2.159849 3.513384 1.108488 4.692154 2.183063 4.927585 2.811980 5.347267 3.575314 4.492215 2.458049 3.944524 3.706547 1.757925 0.000000 3.080938 5.007179 2.872931 2.170863 4.359784 1.108447 5.058214 2.161955 5.486243 3.504346 4.672855 4.266509 2.939226 2.482098 3.087697 4.725596 5.007804 0.000000 4.195464 4.013357 3.508244 2.158742 4.701549 1.109558 4.918032 2.173149 5.372884 2.789340 4.544455 3.602628 3.721669 2.480203 2.463549 5.024603 5.594233 1.764788 0.000000 4.044446 2.431489 2.788024 2.677840 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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 1.13230 0.85948 0.94225 0.90947 1.05008 1.06033 1.34966 0.33833 0.27048 0.53036 1.13244 0.85919 0.97318 0.84412 0.98507 1.32572 1.09648 0.32494 0.40406 0.23406 1.17445 0.81403 0.74706 0.52364 0.72685 0.90283 0.91363 -0.00132 0.07781 0.13751 1.17425 0.81419 0.72077 0.64271 0.92395 0.87398 0.88344 0.24655 0.07323 0.12883 1.17428 0.81417 0.72504 0.62391 0.89052 0.85959 0.92025 0.12578 0.10766 0.19578 1.17429 0.81422 0.72369 0.62186 0.88609 0.88446 0.89121 0.11909 0.13221 0.15684 1.17426 0.81424 0.71995 0.63524 0.86283 0.91988 0.88703 0.05614 0.17765 0.14191 1.17428 0.81424 0.72294 0.62373 0.85722 0.91663 0.88943 0.05560 0.18943 0.14277 1.17428 0.81425 0.72372 0.62359 0.90128 0.86603 0.89476 0.13275 0.13873 0.12683 1.17425 0.81413 0.72569 0.65818 0.88513 0.87410 0.93089 0.12558 0.11636 0.20534 1.17423 0.81412 0.72500 0.63685 0.91099 0.88872 0.89445 0.19829 0.09194 0.16985 1.17462 0.81376 0.79685 0.34113 0.68874 0.93292 0.84832 0.14071 0.01263 0.05333 0.52200 0.30516 0.50985 0.24575 0.51248 0.26468 0.50990 0.27021 0.51254 0.27667 0.51593 0.30185 0.51248 0.27353 0.51240 0.26199 0.51403 0.28639 0.51496 0.28951 0.51345 0.27775 0.51088 0.27093 0.51382 0.28674 0.50748 0.26898 0.50662 0.26102 0.50629 0.25453 0.51162 0.27462 0.49977 0.17314 -0.3273 -2.2477 1.9451 2.9905 -84.3518 -68.7543 -76.0077 -1.7191 -7.6315 0.7430 -7.9805 7.6170 0.3635 -1.7191 -7.6315 0.7430 -24.9428 -2.0122 -4.1829 5.0158 -20.8679 7.5065 2.8162 -1.3727 -0.7301 -5.9896 -1355.0039 -1127.2821 -335.2662 -55.9004 -51.0729 -16.1474 -5.7016 -9.7744 5.2073 -362.4764 -276.4833 -240.6183 -4.6745 5.0530 -1.4756 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:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.764808 0.000000 1.486892 4.303648 0.000000 2.497138 3.701726 1.547564 0.000000 2.395564 4.318329 1.542216 2.598935 0.000000 3.315045 4.070882 2.611092 1.550367 3.956661 0.000000 3.849959 3.256702 2.641733 3.159197 1.550799 4.433303 0.000000 4.181006 3.677117 3.223199 2.624620 4.446268 1.551697 4.622404 0.000000 4.674513 2.929979 3.345697 3.909610 2.667709 4.790198 1.552373 4.454696 0.000000 5.188164 2.433625 3.924331 3.225019 4.735856 2.630613 4.383156 1.556351 3.962734 0.000000 4.725689 2.435102 3.319053 3.602247 3.362793 3.978699 2.652641 3.231909 1.554235 2.639982 0.000000 5.059508 1.263136 3.604488 3.197211 3.910350 3.341601 3.156728 2.651551 2.600625 1.536493 1.533133 0.000000 2.106303 4.272947 1.109172 2.188753 2.177467 2.696065 2.978724 2.765997 3.141483 3.528311 2.771869 3.316575 0.000000 2.548259 4.497452 2.154666 1.108189 2.988314 2.188219 3.720045 3.561949 4.750718 4.202606 4.643121 4.189572 3.050391 0.000000 3.404234 2.739671 2.189971 1.103901 2.692024 2.169795 2.673625 2.870110 3.401924 2.891533 3.181867 2.524674 2.728284 1.765217 0.000000 2.526089 4.915951 2.143971 2.873168 1.108586 4.371117 2.170623 5.155717 3.576555 5.483927 4.363595 4.700461 3.061296 2.840165 2.989610 0.000000 2.595683 5.134204 2.154115 3.524158 1.107985 4.730707 2.193070 5.067013 2.928392 5.442762 3.730390 4.610995 2.444104 3.927385 3.734614 1.772822 0.000000 3.072214 5.151684 2.871139 2.195126 4.372002 1.111950 5.145608 2.170213 5.546618 3.555669 4.764293 4.339692 2.918911 2.537649 3.094033 4.722944 4.993814 0.000000 4.198045 4.209675 3.539686 2.172106 4.749292 1.108612 5.072510 2.176922 5.499707 2.881847 4.688440 3.732682 3.759202 2.463625 2.492210 5.016101 5.632233 1.770489 0.000000 4.199597 2.610769 2.926041 2.863782 2.197201 4.128074 1.106000 4.441471 2.175215 4.030477 2.904486 2.834543 3.408586 3.336517 2.069655 2.513300 3.110840 4.981622 4.547949 0.000000 4.535627 4.024491 3.540134 4.127209 2.147874 5.486859 1.108571 5.730798 2.149385 5.437501 3.551412 4.123326 3.946245 4.516379 3.630033 2.410454 2.494693 6.167026 6.085596 1.758592 0.000000 3.842958 4.090086 2.952477 2.925842 4.155005 2.196792 4.459613 1.107243 4.129314 2.194163 2.910822 2.896215 2.165833 3.929203 3.301824 5.003774 4.553392 2.504382 3.098005 4.548822 5.546339 0.000000 4.964579 4.521497 4.201475 3.546876 5.509768 2.166822 5.729938 1.107839 5.504209 2.160381 4.185408 3.546357 3.710799 4.346849 3.857585 6.188117 6.091978 2.442389 2.474947 5.522399 6.838315 1.762516 0.000000 5.699364 2.819622 4.346730 4.706150 3.561917 5.575505 2.155217 5.187386 1.106258 4.401964 2.166067 2.896655 4.210341 5.496906 4.000909 4.315839 3.865524 6.431400 6.150009 2.472958 2.383094 4.987157 6.202196 0.000000 4.810818 3.997031 3.684646 4.589251 2.911185 5.449444 2.188689 5.056514 1.108907 4.751184 2.167165 3.523340 3.331807 5.414703 4.278230 3.869621 2.735215 6.058002 6.281011 3.091965 2.498881 4.508393 6.068624 1.779320 0.000000 6.004887 3.036809 4.770367 4.258504 5.556186 3.545002 5.136383 2.166370 4.416266 1.112135 2.925888 2.133969 4.176172 5.267421 3.969839 6.400699 6.133824 4.322410 3.816160 4.898227 6.159290 2.521506 2.391186 4.773896 5.078256 0.000000 5.771659 2.506112 4.552110 3.519194 5.343443 2.859483 4.926596 2.202080 4.696344 1.105875 3.537986 2.141936 4.364905 4.310855 3.053898 5.936803 6.179099 3.844799 2.669561 4.343078 5.933814 3.112883 2.541186 4.994627 5.601081 1.782416 0.000000 5.740750 2.898121 4.381535 4.673781 4.383541 4.878398 3.566688 3.877851 2.174646 3.087582 1.112399 2.127972 3.714415 5.731365 4.229776 5.403306 4.612365 5.644250 5.543753 3.840907 4.310653 3.503292 4.668083 2.408618 2.511991 2.976487 3.981540 0.000000 4.096973 3.302812 2.845111 3.372102 3.237522 3.571977 3.050303 2.768018 2.212317 2.718946 1.102843 2.177079 2.008885 4.444520 3.302421 4.302299 3.453240 4.152286 4.459081 3.456019 4.014861 2.124485 3.683107 3.087772 2.462671 2.972179 3.760408 1.762399 0.000000 0.991346 6.092083 2.032357 2.627496 3.272102 2.978714 4.623841 3.904069 5.321020 5.133886 5.108183 5.298423 2.399567 2.655318 3.685054 3.440297 3.515546 2.432084 3.838868 4.864077 5.407207 3.615514 4.507380 6.357057 5.501315 5.912301 5.677163 6.087706 4.374255 0.000000 1.0524959 0.8542850 0.5615534 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= 155 155 155 155 155 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 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= 5694 LenP2D= 19757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.13D-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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.244423267175 -541.360613964173 -0.116190696998 -541.508511977727 -0.147898013554 -541.017568294040 0.490943683687 -541.511115389838 -0.493547095798 -541.566777629101 -0.055662239263 -541.566951420468 -0.000173791367 -541.566974901954 -0.000023481486 -541.566976751542 -0.000001849588 -541.566996300045 -0.000019548503 -541.566996665687 -0.000000365642 -541.566996600591 0.000000065096 -541.566996682654 -0.000000082063 -541.566996685549 -0.000000002895 -541.566996685636 -0.000000000087 -541.566996685627 0.000000000010 -541.566996685641 -0.000000000015 -541.566996686 17 5.393359104738e+02 -2.837202515235e+03 9.689284775661e+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= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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. -1.28766254e-01 -8.84332082e-01 7.65276506e-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 0.021900943 0.008909804 0.004198873 -0.026404026 0.032533933 -0.064127542 0.003359230 0.003731624 0.001728676 -0.007995875 0.007309817 -0.009769677 0.001603674 0.003888644 0.000342167 0.001545537 -0.008609450 -0.003340919 -0.001099510 0.006977976 -0.010219069 0.003166538 -0.010511101 0.011472978 -0.008059135 0.011244913 -0.001548435 -0.007127629 -0.009284140 -0.004283102 0.007912268 0.002373190 0.013305329 0.013295700 -0.031181331 0.053859792 0.002753374 0.002630173 -0.008532220 0.001552065 0.001399123 0.002145022 0.003051959 -0.005870112 0.003205001 -0.001821543 -0.004232934 -0.000025378 -0.001116997 -0.000796083 0.000834459 0.001251232 -0.001252143 0.001590539 -0.000390622 -0.000495299 0.001042909 0.001280332 0.006512381 0.003290382 -0.000175534 -0.000706641 0.001524093 -0.002220712 -0.006072705 -0.001391674 0.000420987 0.001143425 -0.000806830 0.001632479 -0.001862638 0.000893877 0.000736337 0.000239874 0.000456008 0.000899012 0.001725816 0.003202579 0.001113685 0.003410343 0.001609020 -0.001831266 -0.000948652 -0.000502278 -0.010700082 0.004548420 -0.002038049 0.001467579 -0.016756225 0.001883469 0.064127542 0.011829519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.580320722944 -541.580331748688 -0.000011025744 -541.580331833769 -0.000000085082 -541.580331846596 -0.000000012827 -541.580331881272 -0.000000034676 -541.580331885556 -0.000000004284 -541.580331885634 -0.000000000078 -541.580331885638 -0.000000000004 -541.580331886 8 5.387764104714e+02 -2.804944970388e+03 9.531822612044e+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= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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. (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 -18.753580 -18.751078 -9.989765 -9.943944 -9.911486 -9.909521 -9.906936 -9.905203 -9.896765 -9.892053 -9.888056 -9.885369 -0.949194 -0.916674 -0.744520 -0.720974 -0.703203 -0.658848 -0.639506 -0.587882 -0.561065 -0.523258 -0.498850 -0.459134 -0.455717 -0.435561 -0.424305 -0.405754 -0.402420 -0.390765 -0.382045 -0.367273 -0.355546 -0.349114 -0.342117 -0.327852 -0.322249 -0.311140 -0.301177 -0.296373 -0.290390 -0.280991 -0.279517 -0.271237 -0.260838 -0.211442 -0.197079 -0.066272 0.035808 0.067153 0.077851 0.087347 0.095168 0.109029 0.113483 0.123978 0.128867 0.136564 0.141614 0.148480 0.150509 0.156932 0.161363 0.161689 0.171020 0.184146 0.191213 0.194940 0.201302 0.206375 0.213277 0.215667 0.229473 0.236139 0.245193 0.263730 0.266415 0.280304 0.285894 0.294778 0.307557 0.329007 0.331577 0.334506 0.339440 0.350213 0.368366 0.376834 0.389704 0.393879 0.403661 0.409903 0.423707 0.439841 0.456264 0.466319 0.471870 0.489886 0.499421 0.526572 0.530935 0.542946 0.556331 0.567062 0.587212 0.613304 0.662403 0.709007 0.709803 0.740698 0.759164 0.800445 0.833016 0.864335 0.878456 0.889305 0.909328 0.922348 0.949144 0.962388 0.992800 1.000104 1.005815 1.028774 1.067379 1.093614 1.106862 1.120301 1.134455 1.143779 1.147047 1.155088 1.194910 1.204898 1.248801 1.274469 1.280681 1.304503 1.366979 1.390847 1.442831 1.506360 1.714471 1.747898 22.427763 22.484272 22.533667 22.592698 22.627944 22.632701 22.654148 22.676189 22.682841 22.689300 41.528563 41.569803 29.116681 29.118377 15.956837 15.960501 15.958679 15.956111 15.955823 15.958522 15.958806 15.956595 15.958356 15.957184 2.628294 2.513434 1.386598 1.351906 1.533291 1.412548 1.518537 1.396413 1.506677 1.294710 1.373586 1.469287 1.290425 0.938506 1.290620 1.160469 0.995138 1.282151 1.195602 1.459546 1.215640 1.406024 1.149460 1.558450 1.383547 1.298027 1.340381 1.298743 1.601104 1.489542 1.338785 1.313334 1.711415 2.186751 2.286790 2.005894 1.375484 1.232374 1.136064 1.215450 1.124626 1.224611 1.271298 1.055660 1.260094 1.261293 1.228134 1.253477 1.153824 1.211261 1.229898 1.358937 1.420962 1.371654 1.527026 1.472441 1.361328 1.338647 1.418340 1.440652 1.298332 1.521925 1.462724 1.442580 1.465118 1.420037 1.387028 1.391122 1.299959 1.652056 1.520570 1.613097 1.474211 1.550381 1.715912 1.829014 1.931789 2.301108 2.295207 2.292240 2.464032 2.250290 2.092162 2.437579 2.346563 2.095398 2.566461 2.410138 1.976092 2.038884 2.040289 1.658315 1.821407 1.911347 2.061472 2.226787 2.225709 2.075346 2.308156 2.496424 2.437221 3.073011 2.872813 2.802439 2.999370 2.934100 3.029187 2.896758 3.061229 2.861728 3.087064 2.952201 2.892667 2.711539 2.673483 2.648736 2.720757 2.689818 2.740788 2.689794 2.759250 2.705915 2.898625 2.795875 2.723629 2.748181 2.770625 2.837006 2.825508 3.016341 4.986853 5.097502 57.422140 57.415605 57.419412 57.403347 57.387199 57.406857 57.376703 57.379194 57.377022 57.384107 105.847659 105.841864 5.387764104714D+02 PT1403.200S Mon Mar 5 23:14:48 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 -0.442752 -0.179264 -0.016491 -0.481900 -0.436956 -0.403963 -0.389126 -0.386260 -0.396231 -0.509649 -0.504438 0.196983 0.172844 0.244398 0.222837 0.219883 0.210793 0.182223 0.213991 0.225609 0.199580 0.195525 0.208800 0.218192 0.199442 0.223541 0.232362 0.239182 0.213760 0.327086 0.00000 -9.90952 -9.90694 -9.90520 -9.89677 -9.89205 -9.88806 -9.88537 -0.94919 -0.91667 -0.74452 -0.72097 -0.70320 -0.65885 -0.63951 -0.58788 -0.56107 -0.52326 -0.49885 -0.45913 -0.45572 -0.43556 -0.42430 -0.40575 -0.40242 -0.39077 -0.38204 -0.36727 -0.35555 -0.34911 -0.34212 -0.32785 -0.32225 -0.31114 -0.30118 -0.29637 -0.29039 -0.28099 -0.27952 -0.27124 -0.26084 -0.21144 -0.19708 -0.06627 0.03581 0.06715 0.07785 0.08735 0.09517 0.10903 0.11348 0.12398 0.12887 0.13656 0.14161 0.14848 0.15051 0.15693 0.16136 0.16169 0.17102 0.18415 0.19121 0.19494 0.20130 0.20638 0.21328 0.21567 0.22947 0.23614 0.24519 0.26373 0.26641 0.28030 0.28589 0.29478 0.30756 0.32901 0.33158 0.33451 0.33944 0.35021 0.36837 0.37683 0.38970 0.39388 0.40366 0.40990 0.42371 0.43984 0.45626 0.46632 0.47187 0.48989 0.49942 0.52657 0.53093 0.54295 0.55633 0.56706 0.58721 0.61330 0.66240 0.70901 0.70980 0.74070 0.75916 0.80044 0.83302 0.86434 0.87846 0.88931 0.90933 0.92235 0.94914 0.96239 0.99280 1.00010 1.00581 1.02877 1.06738 1.09361 1.10686 1.12030 1.13446 1.14378 1.14705 1.15509 1.19491 1.20490 1.24880 1.27447 1.28068 1.30450 1.36698 1.39085 1.44283 1.50636 1.71447 1.74790 22.42776 22.48427 22.53367 22.59270 22.62794 22.63270 22.65415 22.67619 22.68284 22.68930 41.52856 41.56980 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 -18.75358 -18.75108 -9.98976 -9.94394 -9.91149 -9.90952 -9.90694 -9.90520 -9.89677 -9.89205 -9.88806 -9.88537 -0.94919 -0.91667 -0.74452 -0.72097 -0.70320 -0.65885 -0.63951 -0.58788 -0.56107 -0.52326 -0.49885 -0.45913 -0.45572 -0.43556 -0.42430 -0.40575 -0.40242 -0.39077 -0.38204 -0.36727 -0.35555 -0.34911 -0.34212 -0.32785 -0.32225 -0.31114 -0.30118 -0.29637 -0.29039 -0.28099 -0.27952 -0.27124 -0.26084 -0.21144 -0.19708 -0.06627 0.03581 0.06715 0.07785 0.08735 0.09517 0.10903 0.11348 0.12398 0.12887 0.13656 0.14161 0.14848 0.15051 0.15693 0.16136 0.16169 0.17102 0.18415 0.19121 0.19494 0.20130 0.20638 0.21328 0.21567 0.22947 0.23614 0.24519 0.26373 0.26641 0.28030 0.28589 0.29478 0.30756 0.32901 0.33158 0.33451 0.33944 0.35021 0.36837 0.37683 0.38970 0.39388 0.40366 0.40990 0.42371 0.43984 0.45626 0.46632 0.47187 0.48989 0.49942 0.52657 0.53093 0.54295 0.55633 0.56706 0.58721 0.61330 0.66240 0.70901 0.70980 0.74070 0.75916 0.80044 0.83302 0.86434 0.87846 0.88931 0.90933 0.92235 0.94914 0.96239 0.99280 1.00010 1.00581 1.02877 1.06738 1.09361 1.10686 1.12030 1.13446 1.14378 1.14705 1.15509 1.19491 1.20490 1.24880 1.27447 1.28068 1.30450 1.36698 1.39085 1.44283 1.50636 1.71447 1.74790 22.42776 22.48427 22.53367 22.59270 22.62794 22.63270 22.65415 22.67619 22.68284 22.68930 41.52856 41.56980 -0.00011 0.58058 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00051 -0.12591 0.01954 0.00685 0.02631 0.00205 -0.01947 -0.00421 0.01367 0.00068 0.01099 -0.00914 -0.00617 0.01207 -0.01364 -0.00378 -0.00104 -0.00337 -0.01309 0.01299 -0.01439 -0.00802 0.00630 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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 1.13238 0.85942 0.94628 0.92553 1.03693 1.05070 1.34003 0.35364 0.27956 0.52696 1.13254 0.85913 0.97596 0.86914 0.97762 1.31562 1.07304 0.33869 0.41998 0.25908 1.17449 0.81405 0.74490 0.54176 0.71292 0.89562 0.91722 0.00344 0.07643 0.15930 1.17427 0.81420 0.72130 0.64891 0.92465 0.86549 0.88245 0.21682 0.07203 0.13559 1.17429 0.81419 0.72505 0.62796 0.88344 0.85546 0.92315 0.12583 0.10125 0.18067 1.17432 0.81423 0.72322 0.63323 0.87783 0.88033 0.88990 0.11506 0.13314 0.14876 1.17429 0.81426 0.72043 0.64397 0.85503 0.91395 0.88818 0.06568 0.16147 0.16316 1.17431 0.81426 0.72331 0.63258 0.84828 0.90982 0.89010 0.06729 0.17755 0.15791 1.17431 0.81426 0.72429 0.62952 0.89492 0.85813 0.89532 0.12287 0.14229 0.12016 1.17428 0.81415 0.72546 0.66333 0.88020 0.86113 0.93291 0.13453 0.11102 0.19054 1.17427 0.81414 0.72532 0.65071 0.90777 0.88293 0.88838 0.18942 0.09476 0.17899 1.17473 0.81378 0.79716 0.37983 0.67135 0.92118 0.82526 0.14636 0.01337 0.05282 0.52373 0.29808 0.50972 0.25401 0.51547 0.25486 0.51062 0.27845 0.51243 0.27783 0.51413 0.31126 0.51279 0.27561 0.51388 0.25775 0.51414 0.28824 0.51570 0.28468 0.51365 0.27588 0.51232 0.27119 0.51300 0.29082 0.50600 0.28076 0.50818 0.25449 0.50526 0.26031 0.51606 0.26386 0.49186 0.18166 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 -0.451426 -0.220797 -0.040126 -0.455705 -0.411282 -0.390017 -0.400412 -0.395406 -0.376062 -0.487550 -0.506676 0.204158 0.178182 0.236267 0.229675 0.210931 0.209747 0.174608 0.211591 0.228366 0.197619 0.199625 0.210465 0.216491 0.196174 0.213233 0.237330 0.234435 0.220079 0.326480 0.00000 -1.66953610e-01 -8.67719820e-01 9.35994215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4244 -2.2055 2.3791 3.2717 -86.3062 -67.7459 -75.6593 -1.3697 -7.1522 0.4130 -9.7358 8.8246 0.9112 -1.3697 -7.1522 0.4130 -29.1032 -1.6237 -1.7934 4.3474 -20.4909 12.9854 4.1406 -1.6807 0.2612 -7.0164 -1471.5726 -1173.8500 -331.4132 -50.3911 -40.3385 -11.4964 -1.9053 -3.3645 6.9812 -383.4165 -286.6143 -249.6779 -5.1761 7.7007 -0.7067 0 -541.5803319 8.44E-9 2.11E-5 -7.238297,6.560858,0.677439,-1.0183595,-5.3175056,0.3070587 C01 [X(C10H18O2)] -0.1669536 -0.8677198 0.9359942 @ -0.000005114 -0.000025927 -0.000000852 -0.000003295 0.000010588 -0.000021324 -0.000014754 -0.000022099 -0.000039431 0.000037898 0.000043798 0.000004297 -0.000028120 0.000022669 0.000026698 -0.000014174 -0.000044637 0.000025009 0.000006429 0.000000270 0.000005155 -0.000019965 0.000018046 0.000006413 0.000016620 -0.000012387 0.000013734 -0.000009313 -0.000033263 -0.000041674 0.000023564 0.000027028 -0.000066294 0.000015303 0.000014626 0.000077687 0.000005591 -0.000019568 0.000018656 -0.000003887 -0.000015546 0.000006605 0.000034498 -0.000021943 0.000007904 0.000022349 -0.000022068 0.000010284 -0.000010639 -0.000001861 -0.000009747 -0.000005958 0.000030065 -0.000005314 -0.000006365 -0.000002083 0.000011223 0.000010029 0.000007821 0.000001865 0.000017674 0.000007688 -0.000005330 -0.000016364 -0.000004819 -0.000002208 -0.000003956 -0.000001096 0.000001807 -0.000010841 -0.000012520 -0.000009208 -0.000000298 0.000005137 -0.000026899 -0.000015817 0.000027095 -0.000013662 0.000013961 0.000010806 0.000011878 -0.000024274 -0.000007769 -0.000009452 -0.000015372 0.000014118 -0.000015557 0.000004591 0.000007832 0.000037735 152.1058 AuxInfo=1/0/N:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000264812 EM64L-G09RevD.01 5-Mar-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:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17269.inp" -scrdir="/scratch/" chk=000264812-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 000264812 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| 0.000123 0.000038 0.014691 0.004426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.602969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.4059697132 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:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.764808 0.000000 1.486892 4.303648 0.000000 2.497138 3.701727 1.547564 0.000000 2.395564 4.318329 1.542217 2.598936 0.000000 3.315046 4.070882 2.611092 1.550367 3.956662 0.000000 3.849959 3.256702 2.641733 3.159197 1.550799 4.433303 0.000000 4.181007 3.677117 3.223199 2.624620 4.446268 1.551697 4.622403 0.000000 4.674513 2.929978 3.345698 3.909611 2.667710 4.790198 1.552373 4.454696 0.000000 5.188165 2.433625 3.924331 3.225019 4.735857 2.630613 4.383155 1.556350 3.962733 0.000000 4.725689 2.435102 3.319053 3.602247 3.362793 3.978699 2.652641 3.231909 1.554234 2.639982 0.000000 5.059508 1.263136 3.604488 3.197211 3.910350 3.341601 3.156727 2.651550 2.600624 1.536492 1.533133 0.000000 2.106303 4.272947 1.109172 2.188753 2.177467 2.696065 2.978724 2.765997 3.141483 3.528310 2.771869 3.316575 0.000000 2.548260 4.497451 2.154666 1.108188 2.988315 2.188219 3.720044 3.561949 4.750718 4.202606 4.643121 4.189572 3.050391 0.000000 3.404235 2.739671 2.189971 1.103902 2.692025 2.169796 2.673626 2.870110 3.401924 2.891533 3.181867 2.524675 2.728284 1.765216 0.000000 2.526088 4.915951 2.143972 2.873168 1.108586 4.371118 2.170623 5.155717 3.576555 5.483926 4.363595 4.700460 3.061296 2.840165 2.989610 0.000000 2.595683 5.134204 2.154115 3.524157 1.107984 4.730707 2.193069 5.067012 2.928392 5.442761 3.730389 4.610994 2.444105 3.927385 3.734614 1.772822 0.000000 3.072215 5.151683 2.871139 2.195126 4.372002 1.111949 5.145608 2.170213 5.546618 3.555669 4.764292 4.339692 2.918911 2.537649 3.094032 4.722944 4.993814 0.000000 4.198046 4.209675 3.539686 2.172106 4.749293 1.108612 5.072510 2.176922 5.499707 2.881847 4.688441 3.732683 3.759202 2.463625 2.492210 5.016101 5.632233 1.770488 0.000000 4.199597 2.610769 2.926041 2.863782 2.197201 4.128075 1.106000 4.441471 2.175214 4.030476 2.904485 2.834542 3.408586 3.336517 2.069655 2.513300 3.110840 4.981621 4.547949 0.000000 4.535628 4.024491 3.540135 4.127210 2.147875 5.486860 1.108571 5.730798 2.149385 5.437500 3.551412 4.123325 3.946246 4.516379 3.630034 2.410455 2.494693 6.167026 6.085596 1.758593 0.000000 3.842959 4.090086 2.952476 2.925842 4.155005 2.196791 4.459613 1.107243 4.129314 2.194162 2.910823 2.896214 2.165833 3.929203 3.301824 5.003774 4.553392 2.504382 3.098005 4.548822 5.546340 0.000000 4.964579 4.521497 4.201474 3.546876 5.509769 2.166821 5.729937 1.107839 5.504209 2.160381 4.185409 3.546357 3.710798 4.346849 3.857585 6.188117 6.091978 2.442389 2.474946 5.522399 6.838316 1.762516 0.000000 5.699365 2.819622 4.346731 4.706150 3.561918 5.575505 2.155217 5.187385 1.106258 4.401963 2.166066 2.896655 4.210341 5.496906 4.000909 4.315840 3.865524 6.431400 6.150009 2.472957 2.383094 4.987157 6.202196 0.000000 4.810818 3.997031 3.684646 4.589252 2.911185 5.449444 2.188690 5.056513 1.108907 4.751183 2.167164 3.523339 3.331807 5.414703 4.278230 3.869621 2.735215 6.058002 6.281011 3.091964 2.498882 4.508393 6.068624 1.779320 0.000000 6.004887 3.036809 4.770367 4.258505 5.556187 3.545002 5.136383 2.166370 4.416266 1.112135 2.925889 2.133970 4.176173 5.267421 3.969839 6.400699 6.133825 4.322410 3.816161 4.898227 6.159291 2.521505 2.391186 4.773896 5.078256 0.000000 5.771660 2.506113 4.552110 3.519194 5.343444 2.859482 4.926597 2.202080 4.696344 1.105876 3.537987 2.141937 4.364905 4.310855 3.053898 5.936803 6.179099 3.844798 2.669561 4.343078 5.933815 3.112883 2.541187 4.994627 5.601081 1.782417 0.000000 5.740750 2.898121 4.381535 4.673781 4.383541 4.878398 3.566688 3.877850 2.174645 3.087581 1.112399 2.127972 3.714415 5.731365 4.229777 5.403306 4.612364 5.644249 5.543753 3.840907 4.310653 3.503291 4.668084 2.408618 2.511990 2.976488 3.981540 0.000000 4.096972 3.302812 2.845110 3.372101 3.237522 3.571976 3.050303 2.768017 2.212317 2.718946 1.102843 2.177078 2.008884 4.444520 3.302421 4.302298 3.453240 4.152284 4.459081 3.456018 4.014861 2.124484 3.683107 3.087772 2.462672 2.972180 3.760408 1.762399 0.000000 0.991347 6.092083 2.032356 2.627495 3.272102 2.978713 4.623841 3.904069 5.321020 5.133886 5.108183 5.298422 2.399567 2.655318 3.685053 3.440297 3.515546 2.432083 3.838868 4.864076 5.407207 3.615514 4.507379 6.357057 5.501316 5.912301 5.677163 6.087706 4.374254 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:6,8,7,9,4,10,5,11,3,12,1,2/E:(1,3)(2,4)(5,7)(6,8)/CRV:10.3,12.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8;s9;s2s10s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0524960 0.8542850 0.5615534 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= 5694 LenP2D= 19757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.13D-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= 155 155 156 156 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.265240044588 -541.374975368932 -0.109735324344 -541.486636206139 -0.111660837207 -540.648971777333 0.837664428806 -541.481175894046 -0.832204116713 -541.580184448310 -0.099008554264 -541.580156303308 0.000028145002 -541.580253351829 -0.000097048521 -541.580261228012 -0.000007876183 -541.580341357227 -0.000080129214 -541.580341253349 0.000000103877 -541.580341565668 -0.000000312319 -541.580341645487 -0.000000079819 -541.580341653250 -0.000000007763 -541.580341653411 -0.000000000161 -541.580341653403 0.000000000008 -541.580341653 16 5.387763388511e+02 -2.804944880800e+03 9.531822305826e+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= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 1.05D+02 2.89D+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= 9.94D+00 5.11D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.71D-02 1.27D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 7.50D-06 2.35D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 3.93D-10 2.69D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.64D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 401 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.509 0.895 119.605 0.199 -1.852 94.969 172.590 5.508 178.885 -11.175 -10.476 180.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347.600S Mon Mar 5 23:20:39 2018 -18.75358 -18.75108 -9.98977 -9.94394 -9.91149 -9.90952 -9.90694 -9.90520 -9.89677 -9.89205 -9.88806 -9.88537 -0.94919 -0.91667 -0.74452 -0.72098 -0.70320 -0.65885 -0.63951 -0.58788 -0.56107 -0.52326 -0.49885 -0.45913 -0.45572 -0.43556 -0.42430 -0.40575 -0.40242 -0.39077 -0.38205 -0.36727 -0.35555 -0.34911 -0.34212 -0.32785 -0.32225 -0.31114 -0.30118 -0.29637 -0.29039 -0.28099 -0.27952 -0.27124 -0.26084 -0.21144 -0.19708 -0.06627 0.03581 0.06715 0.07785 0.08735 0.09517 0.10903 0.11348 0.12398 0.12887 0.13656 0.14162 0.14848 0.15051 0.15693 0.16136 0.16169 0.17102 0.18415 0.19121 0.19494 0.20130 0.20637 0.21328 0.21567 0.22947 0.23614 0.24519 0.26373 0.26641 0.28030 0.28589 0.29478 0.30756 0.32901 0.33158 0.33451 0.33944 0.35022 0.36836 0.37684 0.38969 0.39387 0.40366 0.40990 0.42370 0.43984 0.45626 0.46632 0.47187 0.48989 0.49942 0.52657 0.53094 0.54295 0.55633 0.56706 0.58721 0.61331 0.66240 0.70901 0.70980 0.74070 0.75916 0.80045 0.83301 0.86433 0.87845 0.88930 0.90933 0.92235 0.94914 0.96239 0.99280 1.00010 1.00581 1.02878 1.06738 1.09361 1.10686 1.12030 1.13445 1.14378 1.14705 1.15509 1.19491 1.20490 1.24880 1.27447 1.28068 1.30450 1.36698 1.39085 1.44283 1.50636 1.71447 1.74790 22.42776 22.48427 22.53367 22.59270 22.62794 22.63270 22.65415 22.67619 22.68284 22.68930 41.52856 41.56980 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 -0.451433 -0.220804 -0.040078 -0.455704 -0.411329 -0.390014 -0.400505 -0.395413 -0.375926 -0.487573 -0.506784 0.204195 0.178171 0.236262 0.229671 0.210951 0.209759 0.174611 0.211598 0.228379 0.197635 0.199626 0.210467 0.216469 0.196153 0.213233 0.237344 0.234449 0.220104 0.326486 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 -0.124947 -0.220804 0.138093 0.010229 0.009381 -0.003805 0.025509 0.014681 0.036696 -0.036997 -0.052230 0.204195 0.00000 -1.81796259e-01 8.72463380e-01 -9.28788373e-01 1.11508683e+02 8.94733973e-01 1.19605279e+02 1.99228857e-01 -1.85232476e+00 9.49694680e+01 -15.2193 -1.9278 0.0003 0.0004 0.0006 9.7628 78.0390 106.2333 110.5309 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 77.4703 106.1135 110.4988 164.2839 169.9657 181.6989 251.7568 264.9025 291.3522 300.6160 310.1415 336.0997 384.7074 429.1899 450.0664 476.2131 499.7965 528.6731 555.3796 723.0165 726.0855 750.6573 781.8232 802.7525 829.4349 891.0082 894.8127 916.5949 945.2139 967.3946 987.0721 999.1348 1058.8909 1067.1503 1085.1124 1096.8661 1117.5944 1121.3011 1141.5735 1175.8217 1188.8345 1195.6932 1210.1694 1237.0362 1256.6403 1269.4622 1279.5397 1308.0472 1316.9363 1325.7239 1337.8998 1341.8225 1352.5755 1354.8865 1359.4311 1364.5865 1391.1462 1432.0692 1445.1794 1456.7762 1462.2314 1464.5268 1469.9484 1476.2891 1483.9075 1611.3837 2949.9866 2954.9517 2960.3261 2967.6004 2976.3990 2982.8877 2984.7212 2991.7280 2996.5393 3011.7948 3030.0294 3031.4229 3038.0491 3048.9693 3051.7115 3062.1884 3064.5045 3550.3082 4.0079 4.2482 3.5755 3.2560 3.1165 2.9926 2.8824 2.5819 1.1366 2.0960 1.7708 2.4331 2.3695 2.5278 2.6703 2.3766 2.4606 2.0395 3.3037 1.9025 2.2144 1.8704 2.0256 2.5346 1.6301 2.4454 1.8905 2.1082 2.1899 2.2544 1.7292 2.5529 1.7744 2.7199 1.4415 1.8590 1.7610 2.1366 1.3610 1.3347 1.5171 1.5141 1.3012 1.2664 1.2864 1.2272 1.2602 1.3234 1.2788 1.2290 1.4628 1.4273 1.4156 1.4100 1.3673 1.3549 1.6250 1.0868 1.0895 1.0902 1.0804 1.0853 1.0865 1.0820 1.0796 8.2087 1.0638 1.0646 1.0668 1.0808 1.0621 1.0629 1.0643 1.0646 1.0671 1.0934 1.0997 1.0976 1.0979 1.0973 1.0963 1.0957 1.0928 1.0660 0.0142 0.0282 0.0257 0.0518 0.0530 0.0582 0.1076 0.1067 0.0568 0.1116 0.1004 0.1619 0.2066 0.2743 0.3187 0.3175 0.3621 0.3359 0.6004 0.5860 0.6878 0.6210 0.7295 0.9623 0.6608 1.1438 0.8919 1.0436 1.1528 1.2431 0.9927 1.5015 1.1722 1.8250 1.0000 1.3178 1.2959 1.5828 1.0450 1.0872 1.2633 1.2754 1.1227 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