Gaussian 09 GINC-KIMIK2028 CBGUSER 000230169 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18413.inp" -scrdir="/scratch/" chk=000230169.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 000230169 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 11 11 12 13 14 14 14 15 15 15 7 10 11 15 10 5 8 9 10 16 17 7 14 18 19 20 21 12 22 13 23 12 13 24 25 26 27 28 29 30 31 1.4619 1.3753 1.3774 1.4476 1.2078 1.5024 1.4109 1.3981 1.5076 1.1147 1.1139 1.5266 1.5239 1.1109 1.1083 1.1036 1.1043 1.3867 1.0944 1.4001 1.09 1.4129 1.3985 1.088 1.0841 1.097 1.0971 1.0961 1.0936 1.0937 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 5 5 8 4 4 4 10 10 16 7 7 7 14 14 18 1 1 1 6 6 20 4 4 12 4 4 13 1 1 3 2 2 12 8 8 11 9 9 11 6 6 6 26 26 27 2 2 2 29 29 30 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 15 8 9 9 10 16 17 16 17 17 14 18 19 18 19 19 6 20 21 20 21 21 12 22 22 13 23 23 3 5 5 12 13 13 11 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.2901 117.8764 119.9015 120.2815 119.8104 111.3889 109.8618 111.3289 108.5233 109.9788 105.5596 111.0052 109.4138 109.7225 110.274 110.5034 105.7865 109.2332 108.9137 101.1783 112.6978 113.3432 110.7801 120.5107 119.3951 120.0867 120.729 120.2551 119.0159 122.3545 108.3873 129.2481 112.5424 125.7001 121.7574 118.705 121.7969 119.4977 118.4847 119.8074 121.7077 111.7063 110.9259 111.9498 107.0829 107.6699 107.2574 110.3552 110.3565 101.7475 111.9959 110.9786 110.9611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 15 15 11 11 11 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 16 16 17 17 14 14 14 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 4 4 22 22 4 4 23 23 2 2 13 13 2 2 12 12 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 7 7 7 10 10 11 11 15 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 6 20 21 3 5 12 13 29 30 31 10 16 17 10 16 17 12 22 12 22 13 23 13 23 1 3 1 3 1 3 1 20 21 1 20 21 1 20 21 26 27 28 26 27 28 26 27 28 11 24 11 24 11 25 11 25 8 24 8 24 9 25 9 25 80.3424 -43.131 -159.8744 -0.7411 -179.6864 179.4679 -0.5199 62.3476 -61.9682 -179.8004 -56.3527 63.9294 -179.5046 124.5786 -115.1393 1.4267 -178.5681 2.4262 0.505 -178.5007 178.4658 -1.5627 -0.6037 179.3677 -118.5637 62.5868 120.3688 -58.4807 5.3561 -173.4934 170.3972 -68.4011 58.4227 -67.6736 53.5281 -179.6481 47.9701 169.1718 -64.0044 59.9201 179.3079 -60.9209 -61.506 57.8817 177.653 -178.1069 -58.7191 61.0521 -0.0729 -179.8421 178.926 -0.8433 0.2652 -179.8841 -179.7066 0.1441 179.7403 -0.485 -0.2714 179.5033 -179.8369 0.3153 0.1764 -179.6714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6497 LenP2D= 21248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.67D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00284 0.00444 0.00656 0.00866 0.01062 0.01507 0.01981 0.01989 0.01997 0.02016 0.02062 0.02096 0.02101 0.02102 0.02106 0.02157 0.03726 0.04271 0.04864 0.04990 0.05319 0.05520 0.05577 0.05615 0.06387 0.08060 0.09807 0.09943 0.10595 0.11671 0.12003 0.13151 0.13759 0.15794 0.15950 0.15995 0.16000 0.16000 0.16002 0.16007 0.16052 0.16075 0.16465 0.20720 0.21542 0.22063 0.22178 0.23028 0.23514 0.23978 0.24894 0.25068 0.25373 0.26910 0.29423 0.29737 0.30814 0.31856 0.32058 0.32210 0.32489 0.32756 0.32950 0.33202 0.33359 0.33908 0.34016 0.34028 0.34199 0.34311 0.34398 0.34543 0.34807 0.35028 0.35412 0.36454 0.39633 0.40996 0.41633 0.45347 0.45503 0.46115 0.48047 0.48950 0.52218 0.90228 RFO step: Lambda=-7.84511338D-08. 1 2 3 0.00204498 0.00000326 0.00000000 0.00000180 0.00000014 0.00000014 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 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 2.82785 2.63870 2.65452 2.76622 2.36824 2.89003 2.68674 2.66960 2.88285 2.08901 2.08120 2.90065 2.91983 2.08901 2.09074 2.08835 2.08393 2.65565 2.07088 2.67427 2.07239 2.68053 2.67586 2.06790 2.06775 2.08978 2.08695 2.09068 2.09348 2.09332 2.07853 2.03376 2.04889 2.10560 2.11010 2.06748 1.94407 1.92051 1.92815 1.86785 1.90413 1.89760 1.93934 1.90207 1.90450 1.91863 1.92206 1.87600 1.93775 1.89674 1.81151 1.93780 1.95017 1.92551 2.11041 2.08474 2.08794 2.11890 2.08632 2.07796 2.15681 1.93455 2.19155 2.01272 2.17612 2.09435 2.09343 2.11990 2.06985 2.08177 2.08427 2.11715 1.94109 1.93249 1.94465 1.87958 1.88331 1.88007 1.94396 1.94371 1.83544 1.91121 1.91389 1.91426 1.52500 -0.61113 -2.66046 -0.00995 3.10737 3.13745 -0.00437 1.07215 -1.06692 -3.13913 -1.14606 0.92248 3.01793 1.99133 -2.22333 -0.12787 -3.13996 0.01660 0.00574 -3.12088 3.13859 -0.00391 -0.00712 3.13356 -1.79283 1.32390 2.39052 -0.77593 0.34029 -2.82616 3.07392 -1.09714 1.06063 -1.09251 1.01962 -3.10580 0.95128 3.06340 -1.06201 1.05452 -3.13956 -1.04748 -1.05251 1.03661 3.12868 -3.11632 -1.02720 1.06487 -0.00079 -3.14157 3.12581 -0.01497 0.00349 -3.13773 -3.13719 0.00477 3.13841 -0.00397 -0.00296 3.13784 -3.13971 0.00150 0.00164 -3.14033 -0.00007 0.00005 0.00005 0.00001 -0.00003 0.00000 -0.00005 0.00001 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00033 0.00003 0.00005 -0.00003 -0.00012 -0.00001 -0.00001 -0.00010 0.00002 0.00001 0.00010 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00010 0.00011 0.00004 -0.00003 -0.00001 0.00024 -0.00003 0.00000 -0.00017 -0.00011 0.00006 -0.00001 0.00007 -0.00017 0.00008 -0.00004 0.00008 -0.00001 0.00009 0.00016 -0.00001 -0.00015 -0.00006 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00010 -0.00008 0.00016 -0.00007 0.00013 -0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00008 0.00006 0.00005 0.00002 -0.00007 -0.00005 -0.00002 0.00007 -0.00001 0.00001 -0.00005 0.00000 0.00004 0.00000 -0.00084 -0.00088 -0.00093 0.00033 -0.00005 0.00003 0.00004 -0.00018 -0.00018 -0.00016 0.00087 0.00079 0.00085 0.00084 0.00077 0.00082 -0.00003 -0.00004 0.00000 -0.00002 0.00002 -0.00006 -0.00001 -0.00009 0.00083 0.00044 0.00084 0.00045 0.00091 0.00052 -0.00111 -0.00101 -0.00121 -0.00098 -0.00088 -0.00107 -0.00094 -0.00084 -0.00104 -0.00115 -0.00117 -0.00112 -0.00128 -0.00130 -0.00125 -0.00140 -0.00142 -0.00137 -0.00002 0.00005 0.00000 0.00007 0.00003 -0.00001 0.00012 0.00007 0.00006 0.00000 0.00005 -0.00002 -0.00007 -0.00003 -0.00005 -0.00001 -0.00012 0.00002 0.00003 0.00000 -0.00004 0.00008 -0.00008 0.00003 -0.00013 0.00000 0.00002 0.00007 0.00007 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00004 -0.00005 -0.00007 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 -0.00008 -0.00007 0.00002 0.00000 -0.00002 -0.00016 0.00011 -0.00011 0.00013 0.00008 -0.00005 0.00000 -0.00006 0.00001 0.00006 -0.00005 0.00004 0.00026 0.00003 -0.00024 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00006 0.00002 -0.00015 0.00004 0.00012 0.00007 -0.00011 0.00004 0.00000 -0.00006 0.00006 -0.00005 0.00005 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00003 0.00003 0.00001 -0.00008 0.00011 -0.00003 -0.00003 0.00003 0.00068 0.00050 0.00063 0.00001 0.00010 0.00029 0.00036 -0.00001 0.00008 0.00003 0.00113 0.00127 0.00122 0.00145 0.00158 0.00153 0.00030 0.00015 0.00000 -0.00016 -0.00037 -0.00020 -0.00007 0.00010 0.00179 0.00189 0.00166 0.00176 0.00161 0.00170 0.00014 0.00035 0.00029 0.00018 0.00039 0.00033 0.00020 0.00041 0.00035 -0.00087 -0.00095 -0.00090 -0.00084 -0.00091 -0.00087 -0.00089 -0.00097 -0.00092 0.00010 -0.00011 0.00026 0.00005 0.00004 0.00005 -0.00013 -0.00012 -0.00008 0.00012 -0.00014 0.00007 0.00000 -0.00002 0.00007 0.00005 -0.00041 0.00035 0.00007 0.00005 -0.00007 -0.00004 -0.00008 0.00001 -0.00023 0.00002 0.00003 0.00017 0.00004 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00007 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00004 -0.00002 0.00000 -0.00018 0.00003 0.00007 -0.00003 -0.00003 0.00008 0.00008 -0.00011 -0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00016 0.00014 -0.00009 0.00012 0.00026 0.00012 -0.00008 -0.00002 -0.00019 -0.00008 -0.00002 0.00004 -0.00002 0.00005 -0.00004 -0.00002 -0.00025 -0.00004 0.00028 0.00000 0.00002 -0.00002 0.00005 -0.00009 0.00004 -0.00003 -0.00003 0.00006 0.00002 0.00001 -0.00005 -0.00009 0.00002 0.00010 0.00000 -0.00007 0.00006 -0.00003 0.00001 0.00003 -0.00016 -0.00038 -0.00030 0.00033 0.00005 0.00032 0.00040 -0.00019 -0.00010 -0.00014 0.00200 0.00206 0.00206 0.00229 0.00234 0.00235 0.00028 0.00010 0.00000 -0.00018 -0.00036 -0.00027 -0.00008 0.00001 0.00262 0.00233 0.00250 0.00221 0.00252 0.00222 -0.00097 -0.00066 -0.00091 -0.00080 -0.00049 -0.00074 -0.00074 -0.00043 -0.00069 -0.00202 -0.00212 -0.00202 -0.00212 -0.00221 -0.00212 -0.00229 -0.00238 -0.00229 0.00009 -0.00006 0.00026 0.00012 0.00007 0.00004 -0.00002 -0.00004 -0.00001 0.00012 -0.00009 0.00005 -0.00007 -0.00004 0.00001 0.00004 2.82744 2.63905 2.65458 2.76626 2.36818 2.88998 2.68666 2.66961 2.88262 2.08904 2.08123 2.90081 2.91987 2.08896 2.09076 2.08837 2.08394 2.65566 2.07089 2.67422 2.07237 2.68046 2.67583 2.06789 2.06773 2.08979 2.08691 2.09063 2.09344 2.09329 2.07853 2.03358 2.04893 2.10566 2.11006 2.06745 1.94415 1.92059 1.92804 1.86781 1.90410 1.89762 1.93932 1.90209 1.90434 1.91877 1.92197 1.87611 1.93801 1.89686 1.81143 1.93778 1.94998 1.92543 2.11039 2.08478 2.08792 2.11896 2.08629 2.07794 2.15656 1.93451 2.19183 2.01272 2.17614 2.09433 2.09348 2.11982 2.06989 2.08174 2.08424 2.11721 1.94111 1.93250 1.94459 1.87949 1.88333 1.88017 1.94396 1.94364 1.83551 1.91118 1.91390 1.91429 1.52484 -0.61151 -2.66076 -0.00962 3.10742 3.13777 -0.00397 1.07197 -1.06701 -3.13926 -1.14405 0.92453 3.02000 1.99362 -2.22098 -0.12552 -3.13968 0.01671 0.00574 -3.12106 3.13824 -0.00418 -0.00719 3.13357 -1.79021 1.32623 2.39302 -0.77373 0.34281 -2.82393 3.07295 -1.09780 1.05972 -1.09331 1.01913 -3.10654 0.95053 3.06297 -1.06270 1.05249 3.14151 -1.04950 -1.05463 1.03439 3.12657 -3.11861 -1.02959 1.06259 -0.00070 3.14156 3.12607 -0.01485 0.00356 -3.13769 -3.13721 0.00473 3.13840 -0.00385 -0.00305 3.13789 -3.13978 0.00146 0.00165 -3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.008801 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584005e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 11 11 12 13 14 14 14 15 15 15 7 10 11 15 10 5 8 9 10 16 17 7 14 18 19 20 21 12 22 13 23 12 13 24 25 26 27 28 29 30 31 1.4964 1.3963 1.4047 1.4638 1.2532 1.5293 1.4218 1.4127 1.5255 1.1055 1.1013 1.535 1.5451 1.1055 1.1064 1.1051 1.1028 1.4053 1.0959 1.4152 1.0967 1.4185 1.416 1.0943 1.0942 1.1059 1.1044 1.1063 1.1078 1.1077 1.0999 -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 = -0.0001|-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 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 7 11 5 5 8 4 4 4 10 10 16 7 7 7 14 14 18 1 1 1 6 6 20 4 4 12 4 4 13 1 1 3 2 2 12 8 8 11 9 9 11 6 6 6 26 26 27 2 2 2 29 29 30 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 15 8 9 9 10 16 17 16 17 17 14 18 19 18 19 19 6 20 21 20 21 21 12 22 22 13 23 23 3 5 5 12 13 13 11 24 24 11 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.5256 117.3929 120.6419 120.8996 118.4581 111.3872 110.0371 110.475 107.0199 109.0987 108.7245 111.1157 108.9808 109.1196 109.9295 110.1259 107.4868 111.025 108.6755 103.7918 111.0278 111.7366 110.3234 120.9178 119.4467 119.63 121.4043 119.5376 119.0581 123.576 110.8413 125.5665 115.3205 124.6823 119.9972 119.9448 121.4614 118.5937 119.2765 119.4199 121.3037 111.2163 110.7233 111.42 107.6921 107.9057 107.7203 111.3808 111.3663 105.163 109.504 109.6579 109.679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 15 15 11 11 11 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 16 16 17 17 14 14 14 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 4 4 22 22 4 4 23 23 2 2 13 13 2 2 12 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 7 7 7 10 10 11 11 15 15 15 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 6 20 21 3 5 12 13 29 30 31 10 16 17 10 16 17 12 22 12 22 13 23 13 23 1 3 1 3 1 3 1 20 21 1 20 21 1 20 21 26 27 28 26 27 28 26 27 28 11 24 11 24 11 25 11 25 8 24 8 24 9 25 9 87.3759 -35.0152 -152.4331 -0.5702 178.0393 179.7626 -0.2506 61.4298 -61.1299 -179.8589 -65.6642 52.854 172.9148 114.0946 -127.3872 -7.3264 -179.9063 0.9513 0.3291 -178.8134 179.8282 -0.2243 -0.4078 179.5397 -102.7217 75.8541 136.9664 -44.4577 19.4973 -161.9269 176.1226 -62.8614 60.7698 -62.5963 58.4197 -177.9491 54.5041 175.5201 -60.8487 60.4193 180.1167 -60.0161 -60.3041 59.3932 179.2604 -178.5517 -58.8544 61.0128 -0.0452 180.0014 179.0958 -0.8577 0.1999 -179.7789 -179.7478 0.2734 179.8176 -0.2276 -0.1697 179.785 -179.8923 0.0861 0.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.238484 0.000000 2.264508 6.514699 0.000000 3.406288 4.152904 3.094735 0.000000 2.339330 5.654072 2.456764 1.502352 0.000000 2.436733 9.371888 3.188796 5.591626 4.395979 0.000000 1.461852 8.251407 2.727609 4.681802 3.722537 1.526567 0.000000 4.208620 3.603965 3.084179 1.410885 2.522101 6.086517 5.255585 0.000000 4.168951 3.708927 4.360992 1.398137 2.515987 6.543201 5.472221 2.430366 0.000000 1.375300 6.356736 1.207769 2.486375 1.507625 3.131244 2.436010 3.026019 3.599207 0.000000 5.924207 1.377450 5.309692 2.781669 4.283802 8.099107 7.008724 2.408528 2.404968 5.045933 0.000000 5.429543 2.320723 4.335832 2.428986 3.799430 7.361112 6.420790 1.386661 2.810032 4.336175 1.412869 0.000000 5.411125 2.470092 5.340042 2.432230 3.807480 7.759274 6.613173 2.815077 1.400139 4.769955 1.398489 2.455989 0.000000 3.784975 10.604807 4.444402 6.998490 5.879560 1.523909 2.514056 7.417020 7.913426 4.549615 9.381697 8.630884 9.077558 0.000000 8.087388 1.447634 7.671032 5.076615 6.554905 10.345437 9.136691 4.823803 4.271452 7.362755 2.420269 3.663177 2.874020 11.573083 0.000000 3.079773 6.096084 2.802447 2.153528 1.114735 4.715014 4.375571 2.854345 3.212529 2.140886 4.766761 4.147532 4.415435 6.231375 7.060013 0.000000 2.338899 6.175773 3.309275 2.171442 1.113891 4.508794 3.798148 3.453552 2.618166 2.158992 4.803799 4.599619 4.016743 5.970844 6.880018 1.774692 0.000000 2.748817 9.121267 2.656716 5.392957 4.228465 1.110885 2.166063 5.682368 6.516282 2.929607 7.871965 6.977593 7.690836 2.174757 10.204698 4.362205 4.580901 0.000000 2.596120 9.713224 3.728743 5.727344 4.369399 1.108266 2.168072 6.402530 6.602382 3.394272 8.386595 7.729412 7.910422 2.175699 10.627519 4.567997 4.276575 1.769803 0.000000 2.097849 7.891891 2.513133 4.705161 4.026287 2.201968 1.103645 5.021133 5.549012 2.611317 6.741141 6.071143 6.529899 2.870120 8.838163 4.733047 4.327607 2.501270 3.102246 0.000000 1.995567 8.667577 3.731705 5.208835 4.308077 2.210359 1.104258 5.943829 5.761363 3.243782 7.440404 7.033336 6.890277 2.800568 9.414160 5.066264 4.131104 3.113632 2.579902 1.817188 0.000000 4.159445 4.474616 2.507464 2.168918 2.719882 5.662558 5.038485 1.094440 3.417567 2.832369 3.407592 2.154581 3.909303 6.951382 5.784717 2.823221 3.802988 5.090722 6.051928 4.740758 5.881561 0.000000 4.113779 4.609593 4.831847 2.163025 2.728375 6.529549 5.458292 3.421423 1.090023 3.864126 3.391341 3.900042 2.151535 7.889105 4.935527 3.452865 2.358945 6.654937 6.447326 5.714405 5.576385 4.320403 0.000000 6.213484 2.497936 4.814701 3.426784 4.687384 7.947844 7.076394 2.167123 3.897678 5.050302 2.166498 1.087990 3.430747 9.149275 3.944867 4.930588 5.574968 7.463154 8.402158 6.607959 7.760332 2.508724 4.987641 0.000000 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6.557721 10.589105 9.432811 5.060061 4.208134 7.553131 2.736083 4.032925 2.864339 11.889710 1.093579 6.969039 6.783556 10.456495 10.762342 9.252475 9.697143 6.062089 4.745682 4.440720 2.403563 11.919328 12.728320 12.199267 0.000000 7.842685 2.096000 7.651349 5.137567 6.566219 10.125537 8.822024 5.054588 4.208257 7.278219 2.733466 4.025910 2.865714 11.285908 1.093661 7.219847 6.791273 10.091933 10.427631 8.516070 8.987731 6.049543 4.745734 4.429168 2.407946 11.207188 12.211920 11.521867 1.813261 0.000000 9.032830 1.987108 8.457663 6.013573 7.509739 11.229129 10.027840 5.584986 5.314297 8.254454 3.258306 4.303982 3.928532 12.425764 1.098039 7.975299 7.903848 11.040876 11.563927 9.654401 10.337390 6.458496 6.020918 4.328075 3.696167 12.297635 13.293709 12.780248 1.805940 1.805817 0.000000 2.0060552 0.1990666 0.1948032 -9.94756 -9.94545 -9.90910 -9.90546 -9.90109 -9.89912 -9.89571 -9.89369 -9.89279 -9.88463 -1.02391 -0.97660 -0.94233 -0.78241 -0.72957 -0.71003 -0.68252 -0.66639 -0.63752 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|31 H 1S|2S 1.13236 0.85931 0.95068 0.87589 1.07987 1.16480 1.19602 0.26338 0.33069 0.39686 1.13229 0.85938 0.94371 0.89112 1.02174 1.18457 1.24449 0.19629 0.35660 0.42976 1.13243 0.85924 0.97195 0.83354 1.20936 1.12317 1.08518 0.40572 0.33005 0.26409 1.17432 0.81403 0.75253 0.36499 0.87612 0.87691 0.85898 -0.08439 -0.08646 -0.01596 1.17416 0.81412 0.72042 0.73051 0.87927 0.95076 0.88836 0.09832 0.26104 0.15801 1.17426 0.81431 0.72712 0.59553 0.85945 0.90443 0.91140 0.05150 0.16515 0.15523 1.17443 0.81415 0.75253 0.60367 0.77639 0.94297 0.86803 0.04211 0.16606 0.14266 1.17436 0.81402 0.75271 0.54076 0.91664 0.87267 0.83919 0.09092 0.19924 0.12609 1.17437 0.81400 0.75122 0.55154 0.90251 0.87176 0.85113 0.11978 0.17964 0.22907 1.17457 0.81391 0.80865 0.21669 0.83114 0.78070 0.86051 0.07075 0.09186 0.08059 1.17444 0.81401 0.77879 0.29718 0.78093 0.91043 0.85765 -0.02699 0.00861 0.08022 1.17432 0.81406 0.75018 0.53804 0.90956 0.86683 0.86427 0.06659 0.16959 0.21616 1.17427 0.81412 0.74581 0.50631 0.91806 0.88491 0.85838 0.10754 0.19141 0.16469 1.17421 0.81437 0.72477 0.67913 0.88857 0.92283 0.91247 0.16246 0.21961 0.19749 1.17432 0.81428 0.75141 0.67938 0.84704 0.84453 0.96128 0.15252 0.12507 0.19146 0.50293 0.26100 0.50572 0.24787 0.50978 0.25126 0.51135 0.27758 0.51165 0.26401 0.51561 0.26831 0.51284 0.22125 0.51950 0.24582 0.51423 0.22923 0.51984 0.23505 0.51353 0.26760 0.51344 0.26059 0.51448 0.27257 0.51723 0.26110 0.51711 0.26085 0.51431 0.24184 0.0769 -2.2855 -1.4676 2.7172 -69.8230 -87.6692 -89.2919 -5.1408 -1.4900 -0.8554 12.4384 -5.4079 -7.0305 -5.1408 -1.4900 -0.8554 71.9072 -0.4984 8.0940 25.2482 -49.1391 3.0026 12.3951 -0.6145 2.2567 10.8804 -5801.1832 -436.1493 -430.4023 -120.8757 18.3968 72.2634 -27.5365 35.7425 -26.7992 -1123.2620 -1184.1620 -137.0367 -28.6001 23.7237 19.0403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.133188 0.000000 2.335786 6.771744 0.000000 3.347509 4.245280 3.204031 0.000000 2.406818 5.774132 2.474239 1.529336 0.000000 2.498717 9.440847 3.370320 5.693170 4.560401 0.000000 1.496433 8.098354 2.773465 4.634490 3.799932 1.534956 0.000000 4.236153 3.686438 3.308700 1.421764 2.564505 6.341960 5.285064 0.000000 3.977634 3.763324 4.437573 1.412690 2.559985 6.466047 5.281914 2.435423 0.000000 1.396341 6.478326 1.253221 2.523435 1.525537 3.253098 2.460780 3.159069 3.577075 0.000000 5.807353 1.404710 5.513872 2.843893 4.373227 8.152632 6.857548 2.444798 2.442874 5.130396 0.000000 5.395413 2.385294 4.573232 2.459573 3.860454 7.555088 6.371098 1.405310 2.817236 4.457229 1.418475 0.000000 5.204348 2.498387 5.461972 2.466136 3.868849 7.670726 6.378643 2.827915 1.415163 4.775801 1.416002 2.454695 0.000000 3.867147 10.545592 4.530011 7.049302 6.027062 1.545108 2.540128 7.580781 7.795026 4.632492 9.327900 8.714241 8.912508 0.000000 7.889530 1.463819 7.879951 5.147311 6.648691 10.273480 8.878893 4.894491 4.301208 7.425730 2.451140 3.724854 2.887115 11.374622 0.000000 3.215607 6.226136 2.695291 2.172420 1.105458 4.991029 4.499508 2.823455 3.318499 2.129916 4.863078 4.165465 4.528645 6.470326 7.195861 0.000000 2.429556 6.265269 3.313111 2.174881 1.101324 4.607218 3.919510 3.468591 2.650057 2.153980 4.869865 4.631808 4.062156 6.114705 6.941747 1.793491 0.000000 2.758878 9.406194 2.877207 5.549313 4.330326 1.105458 2.163775 6.060108 6.516515 3.029291 8.101412 7.345955 7.740011 2.184907 10.354762 4.532791 4.543002 0.000000 2.696960 9.828639 4.028687 5.924066 4.672063 1.106370 2.166246 6.768032 6.571009 3.623386 8.498453 8.012036 7.855689 2.188106 10.569744 5.090707 4.467421 1.783565 0.000000 2.125944 7.779258 2.445136 4.642650 4.036383 2.189675 1.105106 5.002780 5.407967 2.575779 6.617507 6.003605 6.357233 2.824164 8.661353 4.692178 4.420482 2.505248 3.093311 0.000000 2.059662 8.294712 3.760297 5.105733 4.427835 2.196800 1.102766 5.862929 5.486602 3.280008 7.110268 6.820394 6.507001 2.816872 8.922111 5.265429 4.365937 3.096077 2.532833 1.812150 0.000000 4.318766 4.552320 2.808676 2.180423 2.763768 6.100866 5.214933 1.095861 3.429194 3.046404 3.436463 2.167619 3.923685 7.288911 5.856182 2.730325 3.823731 5.654910 6.623950 4.822389 5.955903 0.000000 3.867986 4.660693 4.852223 2.173915 2.762029 6.339863 5.221694 3.432093 1.096664 3.790170 3.432722 3.913878 2.170926 7.692720 4.954339 3.589857 2.393722 6.506237 6.271420 5.559130 5.292158 4.339112 0.000000 6.220639 2.561663 5.084730 3.458858 4.748731 8.217807 7.069009 2.185772 3.911322 5.200836 2.166864 1.094286 3.436107 9.294071 4.022127 4.924786 5.608438 7.936120 8.768167 6.567250 7.570375 2.518347 5.007911 0.000000 5.895344 2.792535 6.429362 3.448194 4.732274 8.373648 7.053025 3.921968 2.172837 5.651854 2.193719 3.454891 1.094207 9.591211 2.587255 5.434880 4.730111 8.541899 8.479435 7.108531 7.038130 5.017729 2.485299 4.348716 0.000000 4.214930 10.391838 4.411049 7.142437 6.261599 2.201590 2.810177 7.476258 7.967199 4.770937 9.242555 8.539328 8.984869 1.105863 11.293470 6.688957 6.525284 2.544316 3.113408 2.643631 3.186782 7.100983 8.007404 9.007419 9.717742 0.000000 4.683652 11.499040 5.221767 7.850704 6.706209 2.194217 3.502812 8.390010 8.650903 5.367744 10.250458 9.585644 9.826548 1.104364 12.355925 7.020461 6.758206 2.530308 2.530340 3.831467 3.828582 8.026818 8.517026 10.154051 10.521920 1.784615 0.000000 4.176092 10.775534 5.239341 7.440035 6.506949 2.204518 2.810271 8.063458 8.013142 5.172129 9.592991 9.120225 9.085034 1.106338 11.489874 7.084993 6.477062 3.113097 2.555582 3.203828 2.636167 7.898129 7.818945 9.750060 9.662438 1.788638 1.785319 0.000000 8.067918 2.133642 8.174806 5.199221 6.641995 10.523188 9.186409 5.126637 4.226647 7.607443 2.776545 4.096449 2.873541 11.716636 1.107821 7.128018 6.816326 10.589945 10.717579 9.083150 9.238719 6.130671 4.747440 4.523070 2.379996 11.726120 12.660521 11.841277 0.000000 7.572428 2.133397 7.813732 5.198378 6.641959 9.923900 8.474766 5.123491 4.225255 7.292655 2.774156 4.092441 2.872441 10.953991 1.107736 7.334563 6.851335 10.118516 10.206322 8.286360 8.392625 6.122362 4.745161 4.517441 2.380930 10.891976 11.968772 10.971374 1.809361 0.000000 8.883490 2.048132 8.743251 6.127654 7.646791 11.224594 9.815947 5.717818 5.367877 8.379042 3.328684 4.433205 3.960097 12.280630 1.099909 8.150662 7.995539 11.287466 11.569817 9.526368 9.863728 6.600414 6.051012 4.489822 3.680931 12.138104 13.274440 12.399820 1.804685 1.804849 0.000000 1.6461934 0.1997225 0.1963804 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= 174 174 174 174 174 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6485 LenP2D= 21173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.26D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.335325919874 -691.361924025936 -0.026598106062 -691.530214566994 -0.168290541058 -690.972953801637 0.557260765357 -691.590013894863 -0.617060093226 -691.641273174872 -0.051259280009 -691.642907923764 -0.001634748892 -691.642975413638 -0.000067489874 -691.642988989108 -0.000013575470 -691.642915044851 0.000073944257 -691.642915120861 -0.000000076011 -691.642915259890 -0.000000139029 -691.642915341879 -0.000000081989 -691.642915364156 -0.000000022277 -691.642915364944 -0.000000000788 -691.642915364995 -0.000000000051 -691.642915364983 0.000000000012 -691.642915365 17 6.890233993481e+02 -3.503456767527e+03 1.178381653126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.02532949e-02 -8.99171158e-01 -5.77413205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004682937 -0.015808684 -0.014151202 0.009457004 0.003037291 0.007190302 -0.001848152 0.046337506 0.052430371 -0.002733819 0.001072303 -0.003482236 -0.002195098 0.004272740 -0.018814423 0.000273828 0.006729675 -0.001270137 -0.001462219 -0.004295441 -0.001732031 -0.007334262 0.007602816 0.002220975 -0.002070761 -0.003095585 -0.003584346 0.000941183 -0.032780275 -0.046963801 -0.001165458 0.010346242 0.008292171 0.000127989 -0.001536855 -0.000733067 0.003930938 -0.003837969 -0.000970930 -0.006775831 0.002239703 0.001926783 0.004957632 0.008570313 0.009669132 -0.000826804 -0.001265512 0.004189870 0.000445904 0.003851644 0.008018073 -0.000060135 -0.003681655 0.001001356 0.000649882 -0.003136622 0.000831970 -0.002698308 0.000530572 0.002281884 -0.005876071 0.001130011 0.004614261 -0.000241894 0.000386237 -0.000224279 -0.002390135 -0.002034221 -0.003029896 0.002735801 0.001409942 0.002396963 0.004433317 -0.004851179 -0.001954230 0.001453999 0.000208091 0.005804550 -0.003975028 0.003214955 -0.001090889 -0.001359221 -0.006277202 -0.001630282 0.003715498 -0.002991429 -0.008227985 -0.000101084 -0.009405076 -0.000559724 0.005308368 -0.005942336 -0.002449205 0.052430371 0.010627547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.653966907286 -691.654112349837 -0.000145442551 -691.654112356989 -0.000000007151 -691.654204725955 -0.000092368966 -691.654201737016 0.000002988938 -691.654205347554 -0.000003610538 -691.654205355777 -0.000000008223 -691.654205424223 -0.000000068446 -691.654205425299 -0.000000001075 -691.654205425460 -0.000000000161 -691.654205425503 -0.000000000043 -691.654205426 11 6.882543162713e+02 -3.479089414813e+03 1.166651066976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802153 -18.790620 -18.756472 -10.025442 -9.962146 -9.950234 -9.950108 -9.914404 -9.914128 -9.907138 -9.905646 -9.901940 -9.900269 -9.899563 -9.890636 -1.002216 -0.965990 -0.925623 -0.777954 -0.724992 -0.707828 -0.678542 -0.662795 -0.633374 -0.608915 -0.552509 -0.547671 -0.524790 -0.497151 -0.477656 -0.450640 -0.433719 -0.428178 -0.412825 -0.411420 -0.403069 -0.395169 -0.389948 -0.376838 -0.373799 -0.362474 -0.359700 -0.348671 -0.332493 -0.328631 -0.317347 -0.309841 -0.306994 -0.301147 -0.287648 -0.277616 -0.270974 -0.251218 -0.226192 -0.224158 -0.188519 -0.046838 -0.036638 -0.019521 0.044715 0.049365 0.088813 0.092510 0.097586 0.100834 0.108748 0.116948 0.122174 0.129967 0.144258 0.150786 0.156788 0.160206 0.163989 0.168490 0.170235 0.173101 0.174218 0.185190 0.188630 0.196907 0.203597 0.209923 0.211691 0.219266 0.231607 0.235296 0.258362 0.267497 0.268728 0.274584 0.290507 0.292965 0.298608 0.307398 0.313588 0.317509 0.325561 0.337705 0.340541 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2.848426 2.905068 2.603955 2.749247 3.026058 3.012685 2.908360 2.995984 2.910102 2.859161 2.523812 2.495298 2.922480 2.750058 2.856004 2.626368 2.757442 2.600378 2.712328 2.775291 2.652427 2.754990 2.618498 2.764176 2.831741 2.755452 2.871041 2.980114 5.130166 5.144504 5.382907 57.409926 57.402004 57.410305 57.391115 57.406901 57.408000 57.397149 57.401292 57.375554 57.383879 57.397279 57.383065 105.848594 105.843695 105.841570 6.882543162713D+02 PT1825.600S Thu Jan 4 17:46:21 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 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249841 -0.259939 -0.214738 0.468926 -0.674981 -0.358394 -0.282992 -0.326588 -0.445010 0.270630 0.324733 -0.369605 -0.365520 -0.695901 -0.541289 0.236071 0.246411 0.238959 0.211065 0.224335 0.216082 0.265911 0.234677 0.256543 0.245109 0.218865 0.225974 0.212945 0.221668 0.222037 0.243856 0.00000 -9.95023 -9.95011 -9.91440 -9.91413 -9.90714 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80215 -18.79062 -18.75647 -10.02544 -9.96215 -9.95023 -9.95011 -9.91440 -9.91413 -9.90714 -9.90565 -9.90194 -9.90027 -9.89956 -9.89064 -1.00222 -0.96599 -0.92562 -0.77795 -0.72499 -0.70783 -0.67854 -0.66279 -0.63337 -0.60892 -0.55251 -0.54767 -0.52479 -0.49715 -0.47766 -0.45064 -0.43372 -0.42818 -0.41282 -0.41142 -0.40307 -0.39517 -0.38995 -0.37684 -0.37380 -0.36247 -0.35970 -0.34867 -0.33249 -0.32863 -0.31735 -0.30984 -0.30699 -0.30115 -0.28765 -0.27762 -0.27097 -0.25122 -0.22619 -0.22416 -0.18852 -0.04684 -0.03664 -0.01952 0.04471 0.04937 0.08881 0.09251 0.09759 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13243 0.85926 0.95435 0.89121 1.10339 1.12372 1.18232 0.31543 0.29602 0.39874 1.13233 0.85936 0.94552 0.90156 1.04464 1.14433 1.23955 0.24381 0.32388 0.43194 1.13253 0.85917 0.97525 0.85643 1.17834 1.12541 1.07393 0.41036 0.33988 0.29721 1.17438 0.81404 0.75224 0.39178 0.85713 0.87874 0.84993 -0.05653 -0.10913 -0.00265 1.17420 0.81413 0.72201 0.73508 0.86090 0.95716 0.88850 0.09293 0.25206 0.15742 1.17428 0.81431 0.72790 0.59872 0.84424 0.92259 0.89819 0.04571 0.19353 0.14284 1.17446 0.81415 0.75076 0.61361 0.78213 0.95102 0.83941 0.03559 0.18056 0.12862 1.17439 0.81405 0.75276 0.55306 0.89214 0.88666 0.83222 0.09837 0.20526 0.12924 1.17440 0.81402 0.75144 0.56138 0.88625 0.87537 0.84576 0.12201 0.15418 0.23206 1.17469 0.81393 0.80961 0.25018 0.81193 0.77391 0.83500 0.08731 0.07752 0.08535 1.17448 0.81404 0.77666 0.32190 0.76950 0.91155 0.84445 0.00068 -0.01981 0.08827 1.17435 0.81410 0.74998 0.54312 0.89422 0.87165 0.86050 0.08250 0.14465 0.21327 1.17432 0.81414 0.74610 0.52290 0.89938 0.88934 0.84875 0.10797 0.18327 0.16304 1.17425 0.81440 0.72389 0.68757 0.88874 0.91688 0.89820 0.17746 0.21340 0.18386 1.17435 0.81432 0.74815 0.68630 0.88182 0.79897 0.95433 0.17428 0.10897 0.19699 0.50640 0.25471 0.51006 0.25397 0.51202 0.25392 0.51238 0.27674 0.50966 0.26189 0.51564 0.26699 0.51305 0.22877 0.51622 0.25342 0.51151 0.23865 0.51574 0.24512 0.50985 0.27197 0.51024 0.26477 0.51043 0.28081 0.51173 0.26837 0.51172 0.26799 0.51312 0.24199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256861 -0.266921 -0.248519 0.450068 -0.654389 -0.362320 -0.270307 -0.338157 -0.416876 0.280573 0.318249 -0.348348 -0.349200 -0.678654 -0.538477 0.238886 0.235971 0.234063 0.210880 0.228452 0.217375 0.258180 0.230362 0.249839 0.239133 0.218175 0.224982 0.208761 0.219904 0.220291 0.244886 0.00000 1.03701859e-02 -1.10156859e+00 -5.27181082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0264 -2.7999 -1.3400 3.1041 -71.9700 -87.4133 -89.2816 -4.5820 -1.3281 -1.3484 10.9183 -4.5250 -6.3933 -4.5820 -1.3281 -1.3484 53.7402 -17.9953 11.8108 35.2818 -65.7319 6.1951 9.6915 -3.8489 3.8672 11.0966 -5730.3706 -557.6162 -457.2402 -140.7558 -3.9474 83.1399 3.9975 9.4466 13.3227 -1113.0594 -1174.2429 -161.6992 -21.3488 21.3477 18.6199 0 -691.6542054 8.751E-9 2.889E-5 8.1174946,-3.364252,-4.7532426,-3.4066043,-0.9873844,-1.0025057 C01 [X(C12H16O3)] 0.0103702 -1.1015686 -0.5271811 @ -0.000068000 -0.000082501 0.000051950 0.000021387 -0.000013284 0.000023128 -0.000024376 -0.000042342 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0.000004406 0.000016285 0.000004388 0.000004681 0.000000038 0.000003009 192.12659999999994 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000230169 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19086.inp" -scrdir="/scratch/" chk=000230169-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 000230169 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000134 0.000034 0.056022 0.019015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.080661e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.5298093250 182 424 182 56 56 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.133188 0.000000 2.335786 6.771744 0.000000 3.347509 4.245281 3.204031 0.000000 2.406819 5.774132 2.474238 1.529336 0.000000 2.498717 9.440847 3.370320 5.693170 4.560402 0.000000 1.496432 8.098355 2.773465 4.634490 3.799932 1.534956 0.000000 4.236153 3.686439 3.308699 1.421764 2.564505 6.341959 5.285064 0.000000 3.977635 3.763324 4.437573 1.412690 2.559986 6.466048 5.281914 2.435423 0.000000 1.396341 6.478326 1.253220 2.523435 1.525538 3.253098 2.460780 3.159069 3.577075 0.000000 5.807353 1.404710 5.513872 2.843893 4.373227 8.152632 6.857548 2.444798 2.442874 5.130396 0.000000 5.395413 2.385293 4.573232 2.459574 3.860454 7.555088 6.371098 1.405310 2.817236 4.457230 1.418474 0.000000 5.204349 2.498387 5.461972 2.466136 3.868850 7.670726 6.378643 2.827916 1.415163 4.775802 1.416002 2.454695 0.000000 3.867147 10.545593 4.530012 7.049302 6.027062 1.545108 2.540128 7.580780 7.795026 4.632492 9.327900 8.714241 8.912508 0.000000 7.889530 1.463819 7.879950 5.147311 6.648691 10.273480 8.878893 4.894492 4.301207 7.425731 2.451140 3.724854 2.887115 11.374622 0.000000 3.215608 6.226137 2.695291 2.172420 1.105457 4.991029 4.499508 2.823455 3.318500 2.129916 4.863077 4.165466 4.528646 6.470326 7.195861 0.000000 2.429556 6.265269 3.313111 2.174881 1.101324 4.607218 3.919511 3.468591 2.650058 2.153981 4.869865 4.631809 4.062157 6.114705 6.941747 1.793491 0.000000 2.758877 9.406194 2.877207 5.549312 4.330326 1.105458 2.163775 6.060107 6.516514 3.029290 8.101411 7.345955 7.740010 2.184908 10.354762 4.532791 4.543002 0.000000 2.696960 9.828640 4.028688 5.924066 4.672064 1.106370 2.166246 6.768032 6.571009 3.623386 8.498453 8.012037 7.855689 2.188106 10.569744 5.090707 4.467422 1.783566 0.000000 2.125943 7.779257 2.445136 4.642649 4.036382 2.189674 1.105106 5.002779 5.407967 2.575779 6.617507 6.003604 6.357232 2.824164 8.661353 4.692177 4.420482 2.505248 3.093312 0.000000 2.059662 8.294713 3.760298 5.105733 4.427835 2.196799 1.102766 5.862929 5.486603 3.280008 7.110269 6.820394 6.507001 2.816872 8.922111 5.265429 4.365937 3.096076 2.532833 1.812151 0.000000 4.318766 4.552321 2.808675 2.180423 2.763768 6.100866 5.214932 1.095861 3.429194 3.046403 3.436463 2.167620 3.923685 7.288910 5.856182 2.730324 3.823730 5.654909 6.623950 4.822388 5.955903 0.000000 3.867987 4.660693 4.852223 2.173915 2.762030 6.339863 5.221694 3.432093 1.096664 3.790171 3.432721 3.913878 2.170925 7.692721 4.954339 3.589857 2.393723 6.506237 6.271421 5.559130 5.292158 4.339112 0.000000 6.220640 2.561662 5.084729 3.458858 4.748731 8.217806 7.069009 2.185772 3.911322 5.200836 2.166863 1.094286 3.436107 9.294071 4.022127 4.924786 5.608438 7.936120 8.768168 6.567250 7.570375 2.518348 5.007910 0.000000 5.895344 2.792535 6.429361 3.448193 4.732274 8.373648 7.053025 3.921968 2.172836 5.651854 2.193719 3.454890 1.094206 9.591211 2.587255 5.434879 4.730110 8.541899 8.479435 7.108530 7.038130 5.017729 2.485298 4.348715 0.000000 4.214930 10.391839 4.411050 7.142437 6.261599 2.201590 2.810178 7.476258 7.967199 4.770936 9.242555 8.539329 8.984870 1.105863 11.293471 6.688957 6.525284 2.544317 3.113408 2.643632 3.186783 7.100983 8.007405 9.007419 9.717742 0.000000 4.683651 11.499040 5.221767 7.850703 6.706209 2.194216 3.502812 8.390010 8.650903 5.367743 10.250458 9.585644 9.826548 1.104364 12.355925 7.020461 6.758207 2.530309 2.530340 3.831467 3.828581 8.026818 8.517027 10.154051 10.521919 1.784614 0.000000 4.176092 10.775534 5.239342 7.440035 6.506950 2.204519 2.810271 8.063458 8.013143 5.172130 9.592991 9.120226 9.085035 1.106338 11.489875 7.084993 6.477062 3.113098 2.555583 3.203829 2.636167 7.898129 7.818945 9.750060 9.662437 1.788639 1.785319 0.000000 8.067918 2.133642 8.174806 5.199221 6.641996 10.523188 9.186409 5.126637 4.226647 7.607443 2.776545 4.096449 2.873541 11.716636 1.107820 7.128018 6.816326 10.589945 10.717579 9.083149 9.238720 6.130671 4.747439 4.523069 2.379997 11.726120 12.660521 11.841278 0.000000 7.572429 2.133398 7.813732 5.198379 6.641960 9.923900 8.474766 5.123492 4.225255 7.292656 2.774157 4.092441 2.872442 10.953991 1.107737 7.334563 6.851336 10.118516 10.206322 8.286360 8.392626 6.122363 4.745161 4.517441 2.380931 10.891977 11.968773 10.971375 1.809361 0.000000 8.883490 2.048132 8.743250 6.127654 7.646791 11.224594 9.815946 5.717817 5.367877 8.379042 3.328684 4.433204 3.960096 12.280630 1.099909 8.150662 7.995539 11.287465 11.569816 9.526368 9.863728 6.600413 6.051011 4.489821 3.680931 12.138104 13.274440 12.399820 1.804684 1.804849 0.000000 C12H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,6,8,9,12,13,7,5,4,11,10,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.1/rA:31OOO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s6;s4;s4;s1s3s5;s2;s8s11;s9s11;s6;s2;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6461933 0.1997225 0.1963804 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= 7503 NPrTT= 38038 LenC2= 6485 LenP2D= 21173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.26D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 173 173 173 173 173 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.354357135865 -691.331250486199 0.023106649666 -691.510673204881 -0.179422718682 -691.075072210051 0.435600994830 -691.620417728116 -0.545345518065 -691.651077558174 -0.030659830058 -691.654037031047 -0.002959472873 -691.654144577811 -0.000107546764 -691.654151939031 -0.000007361220 -691.654202527471 -0.000050588441 -691.654202709377 -0.000000181906 -691.654202761592 -0.000000052214 -691.654202831859 -0.000000070268 -691.654202838865 -0.000000007006 -691.654202839589 -0.000000000724 -691.654202839641 -0.000000000053 -691.654202839651 -0.000000000010 -691.654202840 17 6.882543563034e+02 -3.479089543843e+03 1.166651175374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742881. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.63D+02 8.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 8.28D+01 2.38D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.78D-01 7.96D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.58D-04 1.70D-03. 54 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.63D-08 1.04D-05. 5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 8.23D-13 1.05D-07. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.38D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.259 11.313 120.266 12.364 -13.219 108.963 280.102 26.689 236.448 37.596 -56.343 205.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.600S Thu Jan 4 17:52:22 2018 -18.80215 -18.79062 -18.75647 -10.02544 -9.96214 -9.95023 -9.95011 -9.91441 -9.91413 -9.90714 -9.90564 -9.90194 -9.90027 -9.89956 -9.89064 -1.00222 -0.96599 -0.92562 -0.77795 -0.72499 -0.70783 -0.67854 -0.66279 -0.63337 -0.60891 -0.55251 -0.54767 -0.52479 -0.49715 -0.47766 -0.45064 -0.43372 -0.42818 -0.41282 -0.41142 -0.40307 -0.39517 -0.38995 -0.37684 -0.37380 -0.36247 -0.35970 -0.34867 -0.33249 -0.32863 -0.31735 -0.30984 -0.30699 -0.30115 -0.28765 -0.27761 -0.27097 -0.25122 -0.22619 -0.22416 -0.18852 -0.04684 -0.03663 -0.01952 0.04472 0.04937 0.08882 0.09251 0.09759 0.10084 0.10875 0.11695 0.12217 0.12997 0.14426 0.15079 0.15679 0.16021 0.16399 0.16849 0.17024 0.17310 0.17422 0.18519 0.18863 0.19691 0.20360 0.20992 0.21170 0.21927 0.23162 0.23531 0.25837 0.26751 0.26873 0.27459 0.29052 0.29297 0.29861 0.30741 0.31359 0.31752 0.32557 0.33771 0.34054 0.34602 0.35246 0.36156 0.36553 0.38466 0.39410 0.39749 0.40105 0.40749 0.41484 0.42915 0.43292 0.43537 0.44582 0.46293 0.47693 0.49430 0.50787 0.52866 0.53767 0.56607 0.57637 0.60519 0.62598 0.65102 0.65968 0.68179 0.70059 0.74909 0.77670 0.78636 0.80111 0.80762 0.83887 0.85189 0.85471 0.87945 0.88836 0.89465 0.92167 0.94459 0.95657 0.98172 0.99401 1.01465 1.02713 1.04338 1.04503 1.05221 1.06837 1.07421 1.08215 1.09304 1.11976 1.13267 1.15883 1.16515 1.20116 1.20467 1.28633 1.31711 1.34524 1.40228 1.47080 1.66442 1.72229 1.78681 22.27720 22.43830 22.48117 22.51261 22.54075 22.57896 22.58737 22.62629 22.64527 22.66452 22.71127 22.78467 41.51090 41.53430 41.56047 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256878 -0.266931 -0.248536 0.450046 -0.654420 -0.362348 -0.270270 -0.338192 -0.416796 0.280618 0.318294 -0.348307 -0.349281 -0.678645 -0.538474 0.238899 0.235978 0.234068 0.210886 0.228439 0.217370 0.258189 0.230335 0.249833 0.239145 0.218171 0.224978 0.208757 0.219902 0.220284 0.244887 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.256878 -0.266931 -0.248536 0.450046 -0.179543 0.082606 0.175539 -0.080004 -0.186461 0.280618 0.318294 -0.098475 -0.110136 -0.026738 0.146598 0.00000 -4.08477469e-02 -1.09038930e+00 5.48559575e-01 1.94259293e+02 1.13130341e+01 1.20266035e+02 1.23640215e+01 -1.32185023e+01 1.08963288e+02 -6.2643 -3.4877 -0.0004 0.0005 0.0010 8.0207 19.1828 25.0602 30.2438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4979 23.5364 30.0231 71.7270 75.9358 83.3591 108.4015 157.4512 200.9595 222.6319 235.4199 265.1098 277.1975 310.0408 327.9143 366.9968 407.3387 415.2009 474.2817 500.7848 527.6157 594.9325 631.2250 684.1506 711.0584 747.9930 763.5957 794.3667 810.6780 822.8828 850.2884 882.1689 896.7658 932.4497 940.6217 964.3679 970.3174 990.0868 1004.7905 1047.2031 1092.4526 1113.4858 1119.4601 1124.8628 1157.5570 1161.5026 1183.9041 1205.9827 1228.7644 1230.3758 1247.8388 1284.9571 1290.3729 1307.4099 1313.5858 1366.1721 1387.3565 1393.8971 1419.1387 1437.1842 1451.6768 1454.6183 1466.9306 1473.7713 1476.5785 1480.3011 1487.7052 1502.6268 1586.4873 1622.6518 1635.8276 2956.9960 2978.9158 3000.8513 3014.7210 3020.9501 3043.7398 3049.4545 3075.8344 3083.4188 3095.0271 3103.4551 3123.6870 3126.4601 3139.8969 3161.7858 3168.2619 4.1350 3.2171 3.9767 4.5788 3.0423 2.3950 4.6759 4.5618 3.6149 1.1145 1.2123 2.8779 2.8785 3.9242 3.3117 3.4235 4.7206 3.0046 3.9375 3.4750 3.1233 4.8847 6.6243 4.7411 3.5273 2.3785 1.4674 2.5242 2.1458 1.8628 2.1969 1.4981 1.5275 1.5642 2.0195 2.0303 2.0283 8.5008 2.7230 3.0034 1.8607 1.2603 1.6064 1.8329 1.3358 1.6950 1.2282 2.5114 1.6055 3.7292 1.2501 1.4623 1.1184 1.3063 1.3744 1.4073 4.7940 1.2075 3.1888 1.1727 1.0983 1.0977 1.0501 1.0775 1.0518 1.0428 1.0814 2.3868 6.9713 6.6233 8.7615 1.0331 1.0359 1.0603 1.0616 1.0577 1.1038 1.1008 1.1019 1.0990 1.1005 1.1084 1.0981 1.0903 1.0891 1.0940 1.0963 0.0004 0.0011 0.0021 0.0139 0.0103 0.0098 0.0324 0.0666 0.0860 0.0325 0.0396 0.1192 0.1303 0.2222 0.2098 0.2717 0.4615 0.3052 0.5219 0.5135 0.5123 1.0187 1.5551 1.3075 1.0508 0.7841 0.5041 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