Gaussian 09 GINC-KIMIK2019 CBGUSER 000239447 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.55879999999996 0 1 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3902.inp" -scrdir="/scratch/" chk=000239447.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 000239447 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 4 10 4 11 5 6 8 14 15 9 16 17 8 9 12 18 19 20 21 22 11 13 23 24 25 26 27 28 29 30 1.7812 1.4476 1.4379 1.4574 1.4414 1.5264 1.5306 1.5308 1.1085 1.1087 1.5305 1.1083 1.109 1.5425 1.5427 1.5317 1.1175 1.1053 1.1091 1.1094 1.105 1.5439 1.5287 1.1122 1.1009 1.103 1.0953 1.0954 1.0961 1.1124 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 4 4 2 2 2 3 3 5 4 4 4 8 8 14 4 4 4 9 9 16 8 8 8 9 9 12 5 5 5 7 7 19 6 6 6 7 7 21 2 2 2 11 11 13 3 3 3 10 10 24 7 7 7 26 26 27 1 1 1 10 10 29 2 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 12 12 12 13 13 13 13 13 13 10 11 3 5 6 5 6 6 8 14 15 14 15 15 9 16 17 16 17 17 9 12 18 12 18 18 7 19 20 19 20 20 7 21 22 21 22 22 11 13 23 13 23 23 10 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 110.251 110.5045 104.9536 108.2515 111.5292 107.8451 107.7429 115.8989 111.4849 109.2973 108.5656 110.2349 111.1087 105.9778 111.1264 108.6725 109.6731 110.9313 110.2158 106.0831 109.7396 110.5704 108.6484 110.5733 108.6592 108.596 111.5622 109.7173 109.3164 110.2231 109.7486 106.1225 111.2723 109.3726 109.8616 109.78 110.2427 106.1793 104.0765 109.257 103.9401 112.6668 114.0308 112.0643 105.4655 106.1122 106.1281 115.0456 113.1136 110.2089 111.4066 111.3998 111.8117 107.3305 107.3239 107.324 108.5723 107.7117 108.1963 110.8048 112.4521 108.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 10 10 10 4 4 4 11 11 11 4 4 4 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 9 9 9 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 9 9 9 18 18 18 2 2 2 13 13 13 23 23 23 2 2 2 11 11 11 23 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 5 6 11 13 23 2 5 6 10 24 25 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 1 29 30 1 29 30 1 29 30 21.1558 136.1209 -95.2324 -22.0448 98.5157 -141.7024 -11.2416 -126.4894 107.7227 -1.8423 -124.3304 118.4225 78.3352 -43.7813 -158.9486 -168.6104 69.2732 -45.8941 -47.7993 -169.9157 74.917 -76.0549 161.6113 46.0564 169.2702 46.9363 -68.6185 48.4041 -73.9297 170.5155 52.2152 174.6582 -69.3523 173.7892 -63.7679 52.2217 -69.0316 53.4114 169.4009 -53.4003 68.0555 -175.7726 67.6152 -170.9289 -54.757 -175.1959 -53.7401 62.4318 -58.5981 179.2497 62.7187 179.1641 57.0119 -59.5191 60.0773 -62.0749 -178.606 59.2556 -61.9624 -178.5926 -178.5083 60.2737 -56.3565 -59.4131 179.369 62.7388 -178.9056 -59.0854 61.0022 59.3465 179.1666 -60.7457 -59.787 60.0332 -179.8792 14.2409 130.7996 -101.3198 -104.001 12.5577 140.4382 126.8062 -116.6351 11.2455 66.9914 -51.1074 -173.3194 -177.8518 64.0494 -58.1626 -47.651 -165.7499 72.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6786 NPrTT= 33219 LenC2= 6376 LenP2D= 21405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.65D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00346 0.00493 0.00510 0.00543 0.00601 0.00917 0.01894 0.02028 0.03669 0.03816 0.03926 0.04133 0.04491 0.04501 0.04797 0.04818 0.05024 0.05028 0.05359 0.05447 0.05450 0.05526 0.05533 0.05636 0.05933 0.06171 0.06770 0.07287 0.08037 0.08127 0.08143 0.08225 0.08495 0.08846 0.08946 0.10317 0.11064 0.11678 0.12353 0.12927 0.14310 0.15392 0.15650 0.15990 0.16003 0.16019 0.16177 0.17013 0.17453 0.20119 0.20523 0.23643 0.24601 0.26602 0.27264 0.27387 0.28051 0.29040 0.29285 0.29492 0.31166 0.31884 0.32072 0.32412 0.32571 0.32688 0.32728 0.32754 0.32790 0.32869 0.33082 0.33124 0.33157 0.33260 0.33438 0.33811 0.34098 0.34201 0.34305 0.34736 0.36197 0.36803 0.40025 RFO step: Lambda=-1.97851461D-06. 1 2 3 0.00151554 0.00000246 0.00000000 0.00001866 0.00001861 0.00001861 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A59 A60 A61 A62 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 D88 D89 D90 D91 D92 D93 3.55970 2.84527 2.79028 2.79564 2.78332 2.90708 2.89558 2.92411 2.08975 2.09339 2.92278 2.09316 2.08725 2.93060 2.93142 2.91624 2.10344 2.09259 2.09402 2.09384 2.09213 2.93269 2.89301 2.08656 2.08250 2.09264 2.09030 2.09051 2.09193 2.07860 2.08249 1.89792 1.85507 1.83705 1.89254 1.91721 1.95190 1.89634 1.96444 1.93618 1.91135 1.87902 1.93420 1.92070 1.88074 1.93580 1.88350 1.89980 1.92682 1.93633 1.87985 1.91668 1.94397 1.88190 1.94415 1.88242 1.89244 1.95032 1.91340 1.90158 1.92219 1.90206 1.87250 1.95648 1.89988 1.91156 1.90226 1.92039 1.87116 1.80095 1.95718 1.86987 1.94483 1.96460 1.92262 1.80124 1.86777 1.94549 1.99781 1.93094 1.91721 1.94330 1.94322 1.93119 1.88302 1.88007 1.88043 1.94124 1.85581 1.83327 1.95182 1.94071 1.93577 -0.06047 2.03080 -2.09903 -0.31840 1.77652 -2.39515 0.44203 -1.60945 2.49477 -0.63639 -2.75014 1.43646 1.17319 -0.96726 -3.00752 -3.09210 1.05064 -0.98963 -0.95147 -3.09191 1.15101 -1.16437 3.00620 0.97071 3.11778 1.00516 -1.03033 0.94622 -1.16639 3.08130 0.96598 3.10211 -1.13674 3.09312 -1.05393 0.99041 -1.11159 1.02454 3.06888 -0.96026 1.14550 -3.09698 1.12661 -3.05082 -1.01011 -3.07394 -0.96818 1.07253 -0.97326 -3.10436 1.12917 -3.13536 1.01673 -1.03293 1.07351 -1.05758 -3.10724 0.97168 -1.13270 3.10337 3.13368 1.02930 -1.01782 -1.07477 3.10404 1.05692 -3.12235 -1.02019 1.07052 1.01438 3.11654 -1.07593 -1.05436 1.04780 3.13852 0.58094 2.60397 -1.50199 -1.52243 0.50059 2.67782 2.59075 -1.66941 0.50782 1.07336 -0.99867 3.10996 3.08230 1.01026 -1.16429 -1.00744 -3.07947 1.02916 -0.00033 -0.00065 -0.00008 0.00031 -0.00022 -0.00005 0.00005 -0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00009 -0.00005 0.00004 0.00001 0.00001 0.00002 0.00001 0.00007 0.00001 0.00004 -0.00002 0.00004 -0.00009 0.00007 0.00003 -0.00007 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00007 0.00007 -0.00009 -0.00014 0.00002 0.00008 -0.00014 0.00003 0.00005 0.00011 -0.00005 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00013 -0.00001 -0.00002 -0.00006 -0.00008 0.00005 0.00005 0.00006 0.00007 -0.00005 -0.00014 -0.00006 0.00001 0.00008 0.00009 0.00006 -0.00001 -0.00006 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00008 -0.00002 -0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00005 0.00002 0.00006 0.00002 -0.00001 0.00003 0.00077 0.00018 -0.00020 -0.00008 -0.00020 0.00002 0.00021 0.00015 -0.00006 -0.00005 0.00008 0.00002 -0.00006 -0.00006 0.00004 0.00003 -0.00002 0.00003 -0.00004 -0.00008 0.00001 -0.00010 0.00004 0.00003 0.00013 -0.00005 -0.00003 -0.00002 -0.00005 -0.00001 -0.00007 -0.00021 0.00008 -0.00035 -0.00050 -0.00005 0.00035 0.00043 0.00008 0.00001 0.00027 -0.00013 0.00010 -0.00018 -0.00008 0.00003 0.00002 0.00020 -0.00020 0.00006 -0.00012 0.00006 -0.00012 0.00005 -0.00005 0.00008 -0.00001 -0.00023 0.00028 -0.00003 -0.00005 0.00002 0.00002 -0.00002 -0.00024 0.00026 0.00005 -0.00006 0.00000 -0.00014 0.00008 0.00013 -0.00001 0.00008 -0.00012 -0.00034 0.00048 -0.00055 0.00053 -0.00031 0.00014 0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00012 -0.00025 -0.00033 0.00024 0.00031 0.00006 0.00070 0.00068 0.00041 -0.00103 -0.00111 -0.00113 0.00005 0.00068 0.00002 -0.00060 -0.00126 -0.00142 -0.00028 -0.00059 -0.00058 -0.00081 -0.00113 -0.00112 0.00007 -0.00024 -0.00023 0.00027 0.00047 0.00049 0.00046 0.00067 0.00069 -0.00036 -0.00016 -0.00013 0.00024 0.00022 0.00038 0.00066 0.00064 0.00080 0.00052 0.00049 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0.00292 0.00260 0.00205 0.00310 -0.00052 -0.00145 -0.00016 0.00074 -0.00035 -0.00012 0.00038 0.00017 0.00000 -0.00009 0.00037 -0.00005 0.00004 -0.00019 -0.00016 0.00009 -0.00005 -0.00001 0.00001 -0.00007 0.00001 0.00029 0.00025 -0.00019 0.00009 0.00005 0.00003 0.00003 0.00000 0.00005 0.00002 -0.00005 -0.00005 -0.00009 -0.00077 0.00092 0.00033 -0.00032 -0.00006 -0.00016 0.00016 0.00023 -0.00016 0.00005 -0.00011 0.00007 0.00007 0.00011 -0.00023 -0.00004 0.00002 0.00012 -0.00011 0.00006 -0.00006 0.00004 -0.00004 -0.00025 0.00014 -0.00010 0.00002 0.00011 0.00010 -0.00013 -0.00038 0.00019 0.00023 0.00002 0.00009 -0.00032 0.00067 -0.00041 -0.00064 0.00025 0.00043 -0.00105 0.00060 0.00001 0.00074 -0.00047 0.00014 -0.00006 0.00020 -0.00010 -0.00011 0.00001 0.00007 0.00075 0.00010 -0.00003 -0.00048 -0.00035 0.00008 0.00241 0.00236 0.00238 -0.00326 -0.00388 -0.00322 -0.00035 0.00045 0.00053 -0.00134 -0.00195 -0.00250 0.00028 0.00048 0.00039 -0.00010 0.00010 0.00001 -0.00031 -0.00011 -0.00020 0.00017 0.00036 0.00024 -0.00005 0.00014 0.00002 -0.00020 -0.00001 -0.00013 0.00070 0.00065 0.00079 0.00069 0.00064 0.00078 0.00049 0.00044 0.00057 0.00044 0.00039 0.00038 0.00043 0.00038 0.00037 0.00028 0.00022 0.00021 -0.00066 -0.00068 -0.00087 -0.00059 -0.00061 -0.00080 -0.00052 -0.00054 -0.00073 0.00007 0.00048 0.00023 -0.00002 0.00039 0.00014 -0.00008 0.00032 0.00008 0.00043 0.00038 0.00053 0.00040 0.00035 0.00050 0.00041 0.00036 0.00052 0.00282 0.00325 0.00363 0.00253 0.00297 0.00334 0.00227 0.00271 0.00308 0.00239 0.00209 0.00261 0.00201 0.00170 0.00222 0.00219 0.00188 0.00240 3.55918 2.84382 2.79012 2.79638 2.78297 2.90696 2.89596 2.92428 2.08975 2.09330 2.92315 2.09311 2.08729 2.93041 2.93126 2.91633 2.10340 2.09258 2.09403 2.09377 2.09214 2.93298 2.89326 2.08638 2.08259 2.09269 2.09034 2.09055 2.09193 2.07865 2.08250 1.89786 1.85502 1.83696 1.89177 1.91814 1.95223 1.89603 1.96438 1.93602 1.91151 1.87925 1.93404 1.92074 1.88064 1.93588 1.88357 1.89991 1.92659 1.93629 1.87986 1.91680 1.94386 1.88195 1.94409 1.88246 1.89240 1.95007 1.91354 1.90148 1.92220 1.90217 1.87259 1.95635 1.89950 1.91174 1.90249 1.92041 1.87124 1.80063 1.95785 1.86946 1.94418 1.96486 1.92304 1.80019 1.86837 1.94550 1.99855 1.93046 1.91735 1.94324 1.94342 1.93109 1.88290 1.88007 1.88050 1.94198 1.85591 1.83324 1.95134 1.94036 1.93585 -0.05806 2.03316 -2.09666 -0.32167 1.77264 -2.39837 0.44169 -1.60900 2.49530 -0.63773 -2.75209 1.43396 1.17347 -0.96677 -3.00713 -3.09221 1.05073 -0.98962 -0.95178 -3.09202 1.15081 -1.16420 3.00656 0.97095 3.11773 1.00530 -1.03031 0.94602 -1.16641 3.08117 0.96668 3.10276 -1.13595 3.09381 -1.05329 0.99118 -1.11111 1.02497 3.06945 -0.95982 1.14589 -3.09660 1.12704 -3.05044 -1.00974 -3.07366 -0.96796 1.07274 -0.97392 -3.10504 1.12830 -3.13596 1.01612 -1.03373 1.07300 -1.05811 -3.10796 0.97175 -1.13222 3.10360 3.13366 1.02968 -1.01768 -1.07485 3.10436 1.05700 -3.12192 -1.01981 1.07106 1.01478 3.11689 -1.07543 -1.05394 1.04816 3.13903 0.58376 2.60722 -1.49837 -1.51990 0.50356 2.68116 2.59303 -1.66670 0.51090 1.07576 -0.99659 3.11257 3.08431 1.01197 -1.16206 -1.00525 -3.07760 1.03156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000653 0.000072 0.008851 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.687271e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 4 10 4 11 5 6 8 14 15 9 16 17 8 9 12 18 19 20 21 22 11 13 23 24 25 26 27 28 29 30 1.8837 1.5056 1.4766 1.4794 1.4729 1.5384 1.5323 1.5474 1.1058 1.1078 1.5467 1.1077 1.1045 1.5508 1.5512 1.5432 1.1131 1.1073 1.1081 1.108 1.1071 1.5519 1.5309 1.1042 1.102 1.1074 1.1061 1.1063 1.107 1.0999 1.102 -DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-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 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 A59 A60 A61 A62 4 4 2 2 2 3 3 5 4 4 4 8 8 14 4 4 4 9 9 16 8 8 8 9 9 12 5 5 5 7 7 19 6 6 6 7 7 21 2 2 2 11 11 13 3 3 3 10 10 24 7 7 7 26 26 27 1 1 1 10 10 29 2 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 12 12 12 13 13 13 13 13 13 10 11 3 5 6 5 6 6 8 14 15 14 15 15 9 16 17 16 17 17 9 12 18 12 18 18 7 19 20 19 20 20 7 21 22 21 22 22 11 13 23 13 23 23 10 24 25 24 25 25 26 27 28 27 28 28 10 29 30 29 30 30 108.7426 106.2876 105.2552 108.4347 109.8482 111.8355 108.6525 112.5542 110.935 109.5123 107.6598 110.8216 110.0478 107.7587 110.9135 107.9166 108.8502 110.3986 110.9436 107.7073 109.8175 111.3812 107.8248 111.3915 107.8547 108.4291 111.7449 109.6297 108.9524 110.1332 108.9798 107.2863 112.098 108.8554 109.524 108.9917 110.0302 107.2093 103.1866 112.1381 107.1354 111.4305 112.5635 110.1579 103.2032 107.0152 111.4686 114.4661 110.6345 109.8482 111.3428 111.3383 110.649 107.889 107.7199 107.7405 111.2246 106.33 105.0385 111.8312 111.1946 110.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 4 4 4 11 11 11 4 4 4 2 2 2 3 3 3 6 6 6 2 2 2 3 3 3 5 5 5 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 9 9 9 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 9 9 9 18 18 18 2 2 2 13 13 13 23 23 23 2 2 2 11 11 11 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 4 4 4 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 5 6 11 13 23 2 5 6 10 24 25 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 26 27 28 26 27 28 26 27 28 3 24 25 3 24 25 3 24 25 1 29 30 1 29 30 1 29 -3.4646 116.3562 -120.2657 -18.243 101.7871 -137.2322 25.3267 -92.2146 142.9399 -36.4623 -157.5713 82.3032 67.2188 -55.4197 -172.3183 -177.1645 60.197 -56.7016 -54.5151 -177.1535 65.9479 -66.7134 172.2426 55.6175 178.6355 57.5915 -59.0337 54.2145 -66.8295 176.5453 55.3463 177.7376 -65.1304 177.2229 -60.3859 56.7462 -63.6897 58.7016 175.8336 -55.0188 65.6322 -177.4437 64.5498 -174.7992 -57.8751 -176.1236 -55.4726 61.4514 -55.7639 -177.8666 64.6967 -179.6431 58.2542 -59.1825 61.5078 -60.5948 -178.0315 55.6733 -64.8987 177.8101 179.5465 58.9744 -58.3167 -61.5798 177.8482 60.557 -178.8974 -58.4526 61.3364 58.1199 178.5646 -61.6463 -60.4102 60.0346 179.8237 33.2856 149.1964 -86.0578 -87.2291 28.6818 153.4275 148.4393 -95.6499 29.0959 61.4992 -57.2198 178.1876 176.6028 57.8839 -66.7087 -57.7219 -176.4409 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 187.55879999999996 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083450 0.000000 4.800578 2.303992 0.000000 4.262740 1.447622 1.457389 0.000000 5.437102 2.410300 2.411898 1.526391 0.000000 4.402355 2.462638 2.413775 1.530601 2.591048 0.000000 5.927275 3.722951 4.200412 2.938849 2.541306 2.536796 0.000000 5.730268 3.095344 3.774599 2.526852 1.530841 2.980498 1.542461 0.000000 4.771311 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5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74381 1.22406 0.97371 1.01203 1.08229 0.91931 1.80333 1.78245 1.80290 0.22736 0.22879 0.22744 0.93017 0.66757 0.92386 0.96101 0.51386 0.96978 1.13233 0.85935 0.94096 0.91730 0.95171 1.15715 1.33263 0.15325 0.36725 0.44542 1.13232 0.85935 0.93902 0.92347 0.95148 1.11561 1.37168 0.15706 0.35800 0.46855 1.17464 0.81376 0.77150 0.42436 0.82792 0.66668 0.94521 -0.05732 -0.00260 0.08121 1.17425 0.81411 0.72513 0.63165 0.88692 0.90875 0.88667 0.11039 0.18466 0.17023 1.17426 0.81407 0.72496 0.62778 0.90090 0.91202 0.86641 0.13787 0.18440 0.12052 1.17432 0.81419 0.72466 0.53172 0.86718 0.89001 0.85950 0.01557 0.07971 0.01951 1.17427 0.81422 0.72246 0.62786 0.88819 0.89761 0.88237 0.13607 0.15689 0.12302 1.17427 0.81421 0.72214 0.63074 0.87273 0.89380 0.90184 0.09445 0.15196 0.16306 1.17444 0.81402 0.75054 0.51528 0.75412 0.89015 0.91532 0.03889 0.09510 0.11406 1.17437 0.81412 0.74717 0.62109 0.74053 0.88938 0.97936 0.07739 0.10761 0.20843 1.17422 0.81428 0.72528 0.70489 0.90037 0.89918 0.92278 0.19139 0.19210 0.24003 1.17435 0.81406 0.73165 0.78241 0.97286 0.74147 0.92579 0.28686 0.06899 0.14663 0.51038 0.26920 0.50974 0.26857 0.51018 0.25647 0.51788 0.29641 0.51426 0.28968 0.51598 0.28375 0.51129 0.27156 0.51075 0.26887 0.51589 0.28573 0.51095 0.21992 0.51714 0.26885 0.51675 0.26304 0.51566 0.26728 0.51556 0.26729 0.51438 0.26768 0.50764 0.22774 0.50906 0.22601 -0.5411 -1.6494 0.4151 1.7848 -78.7452 -95.4965 -84.1203 5.8775 0.2535 -1.4609 7.3754 -9.3758 2.0004 5.8775 0.2535 -1.4609 16.6555 -48.3402 -26.0093 25.0095 -42.8511 -12.8564 10.8790 -21.9888 -12.2157 4.8723 -2669.6109 -960.7161 -548.3757 98.8045 120.4656 63.1044 -149.5012 125.5176 -135.7653 -635.7593 -523.9077 -255.8844 -59.5443 53.4218 24.9415 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 0 187.55879999999996 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214178 0.000000 4.724711 2.372285 0.000000 4.446132 1.505650 1.479389 0.000000 5.674561 2.469500 2.499621 1.538360 0.000000 4.728649 2.486257 2.446721 1.532273 2.553947 0.000000 6.258356 3.640516 4.344570 2.987135 2.564645 2.569763 0.000000 6.010166 3.020213 3.862184 2.542047 1.547373 2.982223 1.550806 0.000000 5.136422 3.035172 3.826496 2.536130 2.976198 1.546667 1.551240 2.538210 0.000000 2.824906 1.476552 2.371063 2.424021 3.461331 3.509333 5.063369 4.344659 4.384624 0.000000 4.238211 2.373631 1.472869 2.362233 3.204434 3.613674 5.306763 4.518078 4.815324 1.551913 0.000000 7.035840 4.768711 5.833598 4.417739 3.934407 3.937592 1.543210 2.555678 2.556194 6.242304 6.689754 0.000000 1.883713 2.495512 3.143333 3.362662 4.698680 3.927832 5.884792 5.487518 4.850503 1.530914 2.547208 7.006685 0.000000 5.804705 2.668228 2.755186 2.173908 1.105848 3.501782 3.527430 2.198581 3.973991 3.331206 2.971623 4.747315 4.764369 0.000000 6.557129 3.415849 2.699526 2.151203 1.107773 2.821560 2.843823 2.190149 3.384697 4.269014 3.676544 4.264649 5.418120 1.788113 0.000000 5.724465 3.429123 2.645095 2.149187 2.831537 1.107655 2.862336 3.405176 2.193930 4.306165 4.045852 4.280615 4.735039 3.828547 2.647836 0.000000 4.115360 2.681047 2.670208 2.159044 3.496009 1.104525 3.530472 3.972431 2.198508 3.403245 3.674134 4.747935 3.372301 4.315238 3.818700 1.786364 0.000000 7.066612 4.339128 4.470984 3.340254 2.794773 2.802392 1.113094 2.168128 2.168902 5.657811 5.622571 2.169455 6.479448 3.813093 2.618717 2.642469 3.823312 0.000000 7.030707 4.011540 4.673459 3.499038 2.184455 3.990160 2.193949 1.107350 3.504896 5.242929 5.280443 2.792243 6.486987 2.537367 2.515761 4.238047 5.025046 2.507406 0.000000 5.412226 2.696740 4.190343 2.816517 2.176246 3.378161 2.179613 1.108109 2.803584 4.035376 4.551682 2.782066 5.164365 2.504066 3.096335 4.070255 4.181681 3.084078 1.784198 0.000000 4.391519 2.717712 4.159719 2.814355 3.377804 2.174294 2.180077 2.805562 1.108013 4.083233 4.858892 2.781110 4.462967 4.192738 4.057401 3.097328 2.495080 3.084659 3.818226 2.615165 0.000000 5.721410 4.031453 4.622793 3.491557 3.982267 2.182290 2.192828 3.503745 1.107106 5.300498 5.713866 2.791628 5.549073 5.024001 4.212862 2.513384 2.543030 2.506334 4.355161 3.816107 1.783042 0.000000 2.989871 2.088082 3.306488 3.252596 3.962635 4.445295 5.628492 4.703836 5.117259 1.104162 2.223201 6.671693 2.174376 3.574190 4.868028 5.279449 4.419286 6.315056 5.488284 4.203060 4.677519 6.090933 0.000000 4.519171 3.324124 2.081757 3.283059 4.218006 4.317720 6.267201 5.575816 5.651335 2.244876 1.102013 7.681979 2.668671 4.005429 4.544811 4.634010 4.176160 6.511237 6.339569 5.638651 5.718976 6.453758 2.856881 0.000000 5.003221 2.851264 2.142313 2.818624 3.121544 4.264134 5.516868 4.465958 5.322788 2.201357 1.107377 6.861102 3.464689 2.529663 3.573907 4.634771 4.540195 5.809561 5.035414 4.505732 5.382912 6.304865 2.421598 1.808149 0.000000 7.488418 5.473941 6.409168 5.049464 4.758397 4.254249 2.201719 3.525313 2.807823 6.934744 7.384763 1.106141 7.527495 5.669658 4.967493 4.482048 4.943719 2.526154 3.808112 3.803920 3.126754 2.587452 7.459371 8.313854 7.667452 0.000000 7.936881 5.470722 6.425161 5.052874 4.253784 4.763083 2.201745 2.809946 3.525832 6.919594 7.252886 1.106251 7.832336 4.943162 4.469813 4.986359 5.671562 2.523691 2.590793 3.132912 3.804845 3.805865 7.268116 8.279403 7.273482 1.788602 0.000000 6.544406 4.596288 6.079298 4.605532 4.254205 4.257174 2.193584 2.822795 2.825783 6.056450 6.739838 1.107001 6.774150 4.933342 4.822533 4.836537 4.931057 3.098287 3.162349 2.593252 2.595105 3.166272 6.357235 7.752853 6.919211 1.787285 1.787607 0.000000 2.433806 2.762769 2.905401 3.211256 4.704195 3.402826 5.663861 5.519455 4.471256 2.192258 2.801082 6.845974 1.099947 4.986773 5.268993 4.097317 2.640237 6.140466 6.565122 5.365798 4.246565 5.013977 3.100666 2.822808 3.867744 7.235551 7.730863 6.735785 0.000000 2.416615 3.451718 3.750693 4.259131 5.527839 4.921271 6.927335 6.436803 5.929854 2.185861 2.863666 8.078833 1.102004 5.449943 6.196504 5.635579 4.346790 7.483051 7.388694 6.113472 5.563660 6.621885 2.523352 2.607525 3.690867 8.620294 8.875511 7.842321 1.813723 0.000000 1.0584602 0.4220129 0.3473376 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33219 LenC2= 6343 LenP2D= 21225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1000.69099129668 -1000.76543511053 -0.074443813857 -1000.94870759886 -0.183272488333 -1000.94958049335 -0.000872894480 -1000.95542093741 -0.005840444060 -1000.95551795342 -0.000097016017 -1000.95552997072 -0.000012017296 -1000.95553148161 -0.000001510888 -1000.95556422428 -0.000032742670 -1000.95556478660 -0.000000562324 -1000.95556476525 0.000000021347 -1000.95556480399 -0.000000038732 -1000.95556480424 -0.000000000250 -1000.95556480434 -0.000000000103 -1000.95556480431 0.000000000028 -1000.95556480 15 9.975557480954e+02 -4.332699938862e+03 1.345324199194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12895008e-01 -6.48912304e-01 1.63329680e-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 17 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 -0.003537599 0.039735308 0.002806267 0.014188788 0.020752687 -0.013379623 0.010091240 -0.020126859 0.000501388 0.003268336 -0.010232130 -0.000600627 0.003949732 -0.003399035 -0.004863705 0.003882627 -0.001030589 0.007039189 0.002188363 0.003409966 0.000190650 0.003342375 0.001330854 -0.003326576 0.002314025 0.002927163 0.003942844 -0.011271446 0.000307567 0.000276107 -0.007014655 -0.009614239 -0.005301381 0.003311524 -0.001694794 0.000823828 -0.004355614 -0.029683093 0.008136870 -0.002425086 -0.000162229 0.003733633 0.000554360 0.001697495 0.003375545 0.001189506 0.000770192 -0.002860284 0.003042782 -0.002308129 -0.002240017 -0.002160279 0.002480265 -0.000596851 0.001519579 -0.000674351 -0.000733937 0.000011573 0.000309865 0.002081430 0.000861828 -0.000247996 -0.002039741 0.001340985 -0.000484998 0.001440445 -0.004363103 -0.004422691 0.008100159 -0.008642343 0.002702247 0.001448485 -0.007696333 0.002479828 0.000007735 0.003018427 -0.000022477 0.006799168 0.005133630 -0.001353887 -0.005147817 -0.004200144 0.005669455 -0.001389429 -0.007820043 0.000595807 -0.006284712 0.000276965 0.000288799 -0.001939042 0.039735308 0.007535053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.97104523312 -1000.97176713838 -0.000721905263 -1000.97176954010 -0.000002401724 -1000.97177317592 -0.000003635815 -1000.97212018386 -0.000347007939 -1000.97212111479 -0.000000930931 -1000.97212100070 0.000000114091 -1000.97212141205 -0.000000411357 -1000.97212141916 -0.000000007110 -1000.97212142004 -0.000000000878 -1000.97212142007 -0.000000000031 -1000.97212142009 -0.000000000019 -1000.97212142 12 9.969469325136e+02 -4.297921842379e+03 1.328400701289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.683086 -18.777386 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74383 1.22404 0.97400 1.01222 1.08277 0.92587 1.80322 1.78234 1.80183 0.22766 0.22931 0.22791 0.92525 0.65950 0.90585 0.97971 0.57202 0.97381 1.13244 0.85926 0.94667 0.94042 0.94420 1.09993 1.34960 0.19622 0.35276 0.46885 1.13243 0.85925 0.94629 0.93913 0.98437 1.14610 1.26963 0.20535 0.37942 0.41141 1.17471 0.81374 0.76728 0.46016 0.80600 0.65544 0.94695 -0.05195 0.00024 0.06710 1.17427 0.81413 0.72533 0.62978 0.88599 0.90155 0.88452 0.11215 0.17394 0.15965 1.17427 0.81411 0.72515 0.63963 0.89771 0.90562 0.87203 0.12582 0.17413 0.14422 1.17434 0.81419 0.72435 0.53830 0.86566 0.88758 0.85468 0.03291 0.07728 0.02181 1.17430 0.81422 0.72238 0.63691 0.87993 0.89237 0.88573 0.11670 0.15176 0.13758 1.17429 0.81423 0.72213 0.63561 0.87552 0.89081 0.89281 0.11230 0.15503 0.14321 1.17447 0.81407 0.75044 0.50622 0.73475 0.89201 0.91711 0.02783 0.09063 0.10780 1.17441 0.81410 0.74567 0.63407 0.79979 0.87211 0.91837 0.12631 0.10840 0.18017 1.17426 0.81430 0.72393 0.71252 0.89647 0.89030 0.91668 0.19421 0.18500 0.23658 1.17446 0.81407 0.73455 0.77868 0.95661 0.70906 0.92545 0.22848 0.10387 0.17210 0.51400 0.28074 0.51086 0.27436 0.51067 0.27346 0.51267 0.27612 0.51625 0.29325 0.51469 0.29071 0.51052 0.27055 0.51044 0.26508 0.51494 0.28872 0.51406 0.23548 0.51366 0.25892 0.51427 0.27237 0.51104 0.27549 0.51112 0.27653 0.50996 0.27606 0.50850 0.21364 0.50942 0.23371 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 Cl 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 -0.051133 -0.290350 -0.273384 0.360331 -0.461300 -0.472684 0.008891 -0.411890 -0.415948 -0.015329 -0.373382 -0.744245 -0.597324 0.205259 0.214779 0.215872 0.211211 0.190496 0.194597 0.218939 0.224482 0.196344 0.250457 0.227427 0.213361 0.213464 0.212343 0.213988 0.277859 0.256869 0.00000 -1.37969324e-01 -8.35138055e-01 -5.19593675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3507 -2.1227 -1.3207 2.5245 -78.1031 -95.3569 -84.9251 6.2036 4.0107 -1.2471 8.0253 -9.2285 1.2033 6.2036 4.0107 -1.2471 19.6387 -48.2094 -58.9906 29.4997 -45.6208 -27.9967 17.1317 -23.4658 -27.2046 7.0504 -2831.3832 -929.4450 -629.0830 133.5761 214.0127 71.5418 -153.7386 203.7804 -156.7169 -671.0269 -584.8449 -265.8495 -75.4362 86.1183 35.0010 0 -1000.9721214 7.708E-9 1.423E-4 5.9665982,-6.8611928,0.8945946,4.6122552,2.9818664,-0.927173 C01 [X(C10H17Cl1O2)] -0.1379693 -0.8351381 -0.5195937 @ -0.000049429 -0.000331331 -0.000041491 0.000309954 -0.000574937 -0.000283246 -0.000334340 -0.000117512 0.000034424 -0.000197717 0.000799140 -0.000073846 0.000015318 0.000041054 0.000062041 0.000002005 -0.000143549 0.000044634 -0.000100845 -0.000064101 0.000009211 0.000074917 0.000047493 0.000010617 0.000137201 0.000067543 -0.000011792 0.000176467 0.000076938 0.000051326 -0.000026382 -0.000216998 0.000057158 -0.000016610 -0.000007552 -0.000020362 -0.000056059 0.000376782 0.000143350 0.000003356 0.000038603 -0.000034653 -0.000042322 0.000038441 -0.000026518 -0.000014664 0.000013723 -0.000025379 -0.000039400 0.000033934 0.000039667 -0.000000905 0.000006014 0.000000289 -0.000006574 0.000003501 -0.000003380 -0.000021458 0.000020550 0.000001974 -0.000033654 -0.000037432 0.000029163 -0.000007402 -0.000020495 0.000021255 0.000106056 0.000033629 0.000031502 -0.000016916 -0.000058287 -0.000031299 0.000056084 0.000074325 -0.000032544 0.000008593 -0.000020581 0.000026458 0.000023918 0.000006155 0.000008500 -0.000015914 0.000008121 0.000022638 0.000068082 -0.000044337 0.000032782 -0.000001362 -0.000048834 -0.000042477 187.55879999999996 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239447 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.55879999999996 0 1 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4681.inp" -scrdir="/scratch/" chk=000239447-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 000239447 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 35 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 34.9688527 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 3 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 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| 0.000920 0.000183 0.130153 0.030682 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.639895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.6021151356 172 392 172 55 55 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 0 187.55879999999996 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214179 0.000000 4.724711 2.372285 0.000000 4.446132 1.505650 1.479389 0.000000 5.674561 2.469500 2.499621 1.538360 0.000000 4.728648 2.486257 2.446721 1.532272 2.553947 0.000000 6.258356 3.640516 4.344570 2.987136 2.564645 2.569763 0.000000 6.010166 3.020213 3.862184 2.542047 1.547373 2.982222 1.550806 0.000000 5.136422 3.035172 3.826496 2.536130 2.976197 1.546667 1.551240 2.538209 0.000000 2.824906 1.476552 2.371063 2.424021 3.461331 3.509333 5.063369 4.344658 4.384623 0.000000 4.238210 2.373631 1.472869 2.362234 3.204434 3.613674 5.306763 4.518078 4.815324 1.551913 0.000000 7.035840 4.768711 5.833598 4.417739 3.934407 3.937593 1.543210 2.555679 2.556194 6.242304 6.689755 0.000000 1.883713 2.495512 3.143333 3.362662 4.698680 3.927832 5.884792 5.487517 4.850503 1.530914 2.547207 7.006685 0.000000 5.804706 2.668228 2.755186 2.173909 1.105848 3.501782 3.527431 2.198581 3.973991 3.331206 2.971623 4.747315 4.764369 0.000000 6.557129 3.415849 2.699526 2.151203 1.107774 2.821560 2.843823 2.190149 3.384696 4.269014 3.676544 4.264650 5.418120 1.788114 0.000000 5.724465 3.429123 2.645095 2.149187 2.831537 1.107655 2.862336 3.405176 2.193930 4.306164 4.045852 4.280615 4.735039 3.828546 2.647836 0.000000 4.115360 2.681047 2.670208 2.159044 3.496008 1.104525 3.530471 3.972430 2.198508 3.403245 3.674134 4.747935 3.372300 4.315238 3.818700 1.786364 0.000000 7.066612 4.339129 4.470984 3.340254 2.794773 2.802392 1.113095 2.168128 2.168903 5.657811 5.622572 2.169455 6.479448 3.813093 2.618717 2.642469 3.823311 0.000000 7.030707 4.011540 4.673459 3.499038 2.184454 3.990160 2.193950 1.107350 3.504896 5.242929 5.280443 2.792244 6.486987 2.537366 2.515761 4.238047 5.025046 2.507406 0.000000 5.412227 2.696740 4.190343 2.816516 2.176246 3.378160 2.179613 1.108108 2.803584 4.035376 4.551682 2.782066 5.164365 2.504066 3.096334 4.070255 4.181681 3.084078 1.784198 0.000000 4.391519 2.717712 4.159719 2.814355 3.377803 2.174294 2.180077 2.805562 1.108012 4.083232 4.858892 2.781110 4.462967 4.192738 4.057401 3.097328 2.495080 3.084660 3.818226 2.615165 0.000000 5.721410 4.031453 4.622794 3.491557 3.982267 2.182290 2.192828 3.503745 1.107107 5.300498 5.713866 2.791628 5.549073 5.024001 4.212861 2.513384 2.543030 2.506334 4.355161 3.816107 1.783043 0.000000 2.989871 2.088082 3.306488 3.252596 3.962634 4.445294 5.628492 4.703835 5.117259 1.104163 2.223201 6.671693 2.174376 3.574190 4.868028 5.279449 4.419286 6.315056 5.488283 4.203060 4.677519 6.090933 0.000000 4.519171 3.324124 2.081756 3.283059 4.218006 4.317719 6.267201 5.575816 5.651334 2.244875 1.102013 7.681979 2.668670 4.005429 4.544810 4.634010 4.176159 6.511237 6.339568 5.638651 5.718975 6.453757 2.856881 0.000000 5.003222 2.851264 2.142313 2.818624 3.121544 4.264134 5.516868 4.465957 5.322788 2.201357 1.107378 6.861102 3.464690 2.529663 3.573907 4.634770 4.540194 5.809561 5.035413 4.505732 5.382913 6.304865 2.421599 1.808150 0.000000 7.488417 5.473940 6.409168 5.049463 4.758396 4.254248 2.201718 3.525313 2.807823 6.934743 7.384763 1.106141 7.527494 5.669658 4.967492 4.482048 4.943718 2.526154 3.808113 3.803919 3.126753 2.587452 7.459371 8.313853 7.667451 0.000000 7.936881 5.470722 6.425161 5.052874 4.253784 4.763083 2.201744 2.809946 3.525832 6.919594 7.252886 1.106251 7.832336 4.943162 4.469813 4.986358 5.671561 2.523691 2.590794 3.132912 3.804844 3.805865 7.268116 8.279402 7.273482 1.788601 0.000000 6.544406 4.596288 6.079298 4.605531 4.254204 4.257174 2.193583 2.822794 2.825783 6.056450 6.739837 1.107001 6.774150 4.933342 4.822533 4.836536 4.931057 3.098287 3.162349 2.593252 2.595105 3.166272 6.357235 7.752852 6.919211 1.787285 1.787607 0.000000 2.433806 2.762769 2.905402 3.211255 4.704194 3.402825 5.663861 5.519454 4.471256 2.192258 2.801082 6.845973 1.099947 4.986773 5.268993 4.097317 2.640236 6.140466 6.565121 5.365798 4.246565 5.013977 3.100666 2.822808 3.867745 7.235550 7.730863 6.735785 0.000000 2.416614 3.451718 3.750693 4.259131 5.527839 4.921271 6.927335 6.436802 5.929854 2.185861 2.863666 8.078833 1.102004 5.449943 6.196504 5.635579 4.346790 7.483051 7.388694 6.113472 5.563660 6.621886 2.523352 2.607525 3.690868 8.620294 8.875510 7.842321 1.813724 0.000000 C10H17ClO2 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 0 187.55879999999996 AuxInfo=1/0/N:12,8,9,5,6,13,11,7,10,4,1,3,2/E:(2,3)(4,5)/rA:30ClOOCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;;s5s7;s6s7;s2;s3s10;s7;s1s10;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0584602 0.4220129 0.3473376 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33219 LenC2= 6343 LenP2D= 21225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.61D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1000.71762430002 -1000.78483958986 -0.067215289835 -1000.96291935922 -0.178079769358 -1000.96339033530 -0.000470976085 -1000.97212309461 -0.008732759310 -1000.97234325560 -0.000220160994 -1000.97235911530 -0.000015859699 -1000.97236282422 -0.000003708921 -1000.97180345962 0.000559364601 -1000.97180535998 -0.000001900360 -1000.97180521003 0.000000149954 -1000.97180550528 -0.000000295255 -1000.97180550868 -0.000000003400 -1000.97180550991 -0.000000001228 -1000.97180550992 -0.000000000005 -1000.97180550994 -0.000000000024 -1000.97180551 16 9.969486428486e+02 -4.297924253815e+03 1.328401690321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 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= 6.92D-15 1.08D-09 XBig12= 1.19D+02 4.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 1.78D+01 7.25D-01. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 1.30D-01 3.25D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 4.06D-05 5.31D-04. 44 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 3.28D-09 6.46D-06. 3 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 1.65D-13 7.17D-08. 1 vectors produced by pass 6 Test12= 6.92D-15 1.08D-09 XBig12= 1.42D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 408 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.964 4.503 120.683 -0.508 -0.077 98.195 183.060 -0.294 201.644 -6.180 11.201 166.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1502S Sun Feb 4 21:51:06 2018 -100.68306 -18.77738 -18.76929 -9.99984 -9.97300 -9.96336 -9.95761 -9.89621 -9.89409 -9.89272 -9.88714 -9.88565 -9.87696 -9.16171 -6.98768 -6.97380 -6.97349 -0.98710 -0.90071 -0.77518 -0.75411 -0.71138 -0.67251 -0.66630 -0.62012 -0.58853 -0.55598 -0.55410 -0.51802 -0.48808 -0.45660 -0.44894 -0.42829 -0.42009 -0.39773 -0.39265 -0.38869 -0.37540 -0.37042 -0.35313 -0.34848 -0.34571 -0.33746 -0.31872 -0.31524 -0.30056 -0.29824 -0.28356 -0.27369 -0.26416 -0.26347 -0.25329 -0.24655 -0.22311 -0.21065 -0.02606 0.03854 0.04861 0.08133 0.08646 0.09479 0.10370 0.11408 0.11756 0.12198 0.12697 0.13413 0.13928 0.14169 0.14880 0.15557 0.16044 0.16962 0.17363 0.17631 0.18595 0.19737 0.20129 0.20406 0.21020 0.21141 0.22564 0.23671 0.23838 0.24548 0.25971 0.26132 0.28432 0.28883 0.29726 0.31091 0.32443 0.32955 0.33174 0.33923 0.34871 0.35634 0.36358 0.37084 0.37784 0.39181 0.39510 0.42118 0.42924 0.43966 0.45669 0.46806 0.48568 0.49806 0.50276 0.51035 0.56739 0.58571 0.60799 0.63531 0.69475 0.71247 0.72190 0.75035 0.77384 0.81358 0.81806 0.83024 0.85118 0.89758 0.92050 0.92408 0.93943 0.97368 0.97949 0.98223 1.00730 1.01545 1.03098 1.05936 1.07334 1.07959 1.08611 1.10547 1.11250 1.13714 1.15098 1.17722 1.20260 1.21179 1.21265 1.22316 1.24961 1.26935 1.35097 1.37572 1.42237 1.48279 1.78081 1.82128 5.90931 5.91387 5.93055 8.67826 22.41192 22.46849 22.55066 22.56797 22.59985 22.62039 22.64881 22.66622 22.68267 22.70434 41.56876 41.58387 217.55393 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 Cl 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 -0.051216 -0.290559 -0.273401 0.361292 -0.461681 -0.472913 0.009364 -0.411877 -0.416120 -0.015281 -0.373384 -0.744229 -0.597085 0.205288 0.214715 0.215775 0.211221 0.190371 0.194582 0.218870 0.224409 0.196320 0.250406 0.227387 0.213357 0.213435 0.212344 0.213954 0.277795 0.256864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O C C C C C C C C C C -0.051216 -0.290559 -0.273401 0.361292 -0.041679 -0.045917 0.199735 0.001575 0.004609 0.235125 0.067359 -0.104497 -0.062427 0.00000 -2.45246749e-02 9.89967211e-01 -7.51833306e-02 1.32963877e+02 4.50267276e+00 1.20682839e+02 -5.08450136e-01 -7.66651825e-02 9.81953800e+01 -42.8030 -13.4798 -10.6222 0.0009 0.0019 0.0027 23.8221 54.1965 77.7389 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 21.1870 53.6596 76.9487 97.7116 166.7910 185.1628 197.5104 209.7280 260.5555 291.4550 307.4033 331.1956 378.9736 405.0809 429.4424 456.3900 462.9609 540.1171 617.8551 652.3068 701.8070 743.3050 766.3279 775.2388 820.7071 845.8514 889.9216 895.3247 928.0412 930.5113 954.9856 960.9454 975.2948 988.6814 1011.3630 1024.7915 1067.9235 1081.5639 1093.2214 1105.3168 1143.0356 1150.2831 1162.3278 1189.0601 1198.7200 1232.7174 1247.4630 1258.1306 1271.0297 1277.7010 1298.2476 1303.8578 1322.5988 1324.4945 1338.7082 1340.4397 1353.0854 1363.2424 1386.7784 1433.7237 1445.8524 1455.4856 1459.8409 1467.5837 1473.4381 1473.8959 1478.0476 2939.0522 2966.6230 2978.4887 2983.0048 2987.7569 2991.9809 2996.1101 3036.1607 3042.3890 3047.7427 3049.1735 3054.2184 3062.7294 3064.8671 3066.7949 3088.5582 3137.7789 5.7961 3.9695 3.5682 4.0023 2.1339 2.7760 1.1974 2.9217 3.5483 2.3461 3.2638 3.0144 2.6191 2.2000 2.2030 3.1547 3.5127 3.2884 2.9980 4.7979 8.5147 4.1933 2.7016 1.5174 2.4077 2.7270 2.0645 2.1570 2.1500 1.4218 2.3923 1.5216 2.9963 2.1699 1.6172 3.0756 2.2907 1.3072 2.7005 1.9110 1.7012 1.7373 1.4443 2.0396 1.3274 1.3393 1.4187 1.3500 1.5461 1.3186 1.3769 1.2548 1.3333 1.5101 1.4781 1.5659 1.2735 1.5602 1.2203 1.1045 1.0895 1.0850 1.0967 1.0778 1.0592 1.0845 1.0568 1.0826 1.0360 1.0588 1.0595 1.0617 1.0643 1.0632 1.1012 1.1010 1.0579 1.0870 1.1024 1.0993 1.0993 1.1010 1.1011 1.1093 0.0015 0.0067 0.0124 0.0225 0.0350 0.0561 0.0275 0.0757 0.1419 0.1174 0.1817 0.1948 0.2216 0.2127 0.2394 0.3871 0.4436 0.5652 0.6743 1.2028 2.4709 1.3650 0.9348 0.5373 0.9555 1.1495 0.9633 1.0188 1.0910 0.7253 1.2855 0.8278 1.6792 1.2497 0.9746 1.9031 1.5392 0.9010 1.9015 1.3756 1.3096 1.3544 1.1497 1.6990 1.1238 1.1991 1.3007 1.2590 1.4717 1.2683 1.3674 1.2568 1.3741 1.5609 1.5607 1.6577 1.3737 1.7084 1.3827 1.3377 1.3419 1.3542 1.3770 1.3678 1.3548 1.3881 1.3603 5.5099 5.3722 5.5344 5.5549 5.5840 5.6133 5.6233 5.9808 6.0042 5.7896 5.9543 6.0588 6.0758 6.0842 6.1008 6.1885 6.4351 1.2617 0.3690 5.8656 0.9289 1.2848 0.3033 0.1603 0.1301 3.5553 0.7821 0.3194 5.5217 4.1038 3.3300 1.7821 15.1620 1.0536 3.4470 10.5520 21.3032 16.1408 5.5257 3.3167 1.0677 7.3455 63.6131 1.4934 3.8176 10.5368 6.3005 34.2481 11.8665 2.4376 10.8857 17.8562 38.8881 124.2017 2.5480 12.3020 22.4480 9.0489 33.8793 0.2786 3.7520 7.8996 5.8582 21.0088 13.4148 5.3067 11.5590 0.3873 5.3653 8.0969 4.8975 0.1438 3.4395 6.8680 19.9873 8.6235 9.4273 12.5890 5.7846 16.4145 6.0468 10.2104 12.6029 9.3382 25.4542 31.5081 33.2230 55.5150 7.7485 60.2836 17.1562 41.2675 14.1025 16.7166 27.6424 26.5289 33.0733 48.7376 87.5999 26.2510 14.9291 17 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 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