Gaussian 09 GINC-KIMIK2033 CBGUSER 000244620 EM64L-G09RevD.01 24-Jan-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 223.59089999999992 0 1 AuxInfo=1/0/N:10,8,7,15,16,13,14,5,6,11,12,9,4,1,2,3/E:(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ClOOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s9;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2177.inp" -scrdir="/scratch/" chk=000244620.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 000244620 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 5 9 6 9 5 6 7 8 17 18 19 20 10 21 22 23 24 25 11 26 27 28 29 12 13 14 15 30 16 31 16 32 33 1.728 1.4443 1.4343 1.4427 1.4413 1.5478 1.5524 1.5461 1.5316 1.1022 1.1048 1.1044 1.1028 1.5257 1.109 1.1082 1.0946 1.0936 1.1016 1.5071 1.1081 1.0971 1.0955 1.0967 1.4004 1.4033 1.3966 1.3974 1.0943 1.3983 1.0895 1.3991 1.089 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 5 6 6 7 2 2 2 4 4 17 3 3 3 4 4 19 4 4 4 10 10 21 4 4 4 23 23 24 2 2 2 3 3 11 7 7 7 27 27 28 9 9 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 6 7 8 7 8 8 4 17 18 17 18 18 4 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 3 11 26 11 26 26 27 28 29 28 29 29 12 13 13 11 14 14 15 30 30 16 31 31 16 32 32 15 33 33 113.7374 113.4738 107.3632 110.3955 109.7646 108.358 109.2246 111.622 110.7047 109.0256 101.6675 112.4665 112.5677 109.8492 110.9707 101.9201 108.6937 112.5341 112.4617 109.7105 113.9244 108.793 109.8167 109.1528 109.1595 105.6641 111.9242 112.1181 109.6882 107.7436 107.3666 107.7988 108.6196 105.781 110.5239 106.3415 109.246 116.029 111.6811 112.1165 110.9019 107.4608 107.2246 107.2006 121.5318 120.0268 118.439 119.9711 118.1773 121.8515 120.3934 118.6761 120.9294 118.8792 120.4424 120.6783 120.1982 119.8128 119.9886 120.237 119.6963 120.0665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 21 21 21 22 22 22 2 2 3 3 26 26 9 9 13 13 9 9 12 12 1 1 11 11 11 11 30 30 12 12 31 31 13 13 32 32 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 9 9 9 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 17 18 3 11 26 4 19 20 2 11 26 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 12 13 12 13 12 13 1 14 1 14 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 58.3519 -65.8747 178.1521 -59.9618 -173.7745 59.8752 -57.8195 -177.8441 66.3499 59.6187 173.0626 -61.0113 -51.7217 70.5151 -164.751 -169.6467 -47.41 77.3239 66.8946 -170.8686 -46.1348 51.7315 165.2166 -70.2659 170.9719 -75.543 48.9745 -67.2326 46.2525 170.77 -58.1704 179.8167 64.6167 -175.4828 62.5043 -52.6957 64.2044 -57.8085 -173.0085 60.4384 -178.3504 -58.6232 177.8991 -60.8898 58.8374 -62.2976 58.9135 178.6407 -55.3045 65.3667 -174.8386 66.5098 -172.819 -53.0244 -178.4502 -57.779 62.0157 -94.2917 85.1307 150.3282 -30.2494 28.6285 -151.949 -0.2662 179.7499 -179.6975 0.3186 -179.928 0.4437 -0.4878 179.8839 179.9838 0.1325 -0.032 -179.8833 0.3765 -179.8139 179.9963 -0.1941 -0.0898 -179.9899 179.7612 -0.1389 -0.0816 179.8182 -179.8909 0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8196 LenP2D= 26712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.92D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00142 0.00293 0.00384 0.00591 0.01114 0.01500 0.01982 0.02077 0.02087 0.02101 0.02107 0.02114 0.02117 0.02124 0.02135 0.03237 0.03725 0.04247 0.04451 0.04760 0.05020 0.05394 0.05483 0.05591 0.05606 0.05642 0.05800 0.06734 0.06900 0.08266 0.08817 0.09274 0.10286 0.11647 0.11850 0.12344 0.12460 0.12923 0.15020 0.15608 0.15740 0.15872 0.15998 0.16000 0.16000 0.16001 0.16008 0.16020 0.16045 0.16104 0.19410 0.20222 0.21948 0.22290 0.22620 0.23294 0.24606 0.25328 0.26688 0.27243 0.28173 0.28475 0.29358 0.30013 0.32709 0.32787 0.32832 0.33159 0.33196 0.33393 0.33542 0.33596 0.33982 0.34080 0.34155 0.34234 0.34352 0.34622 0.34731 0.34858 0.34951 0.35349 0.36892 0.37104 0.38166 0.40195 0.41868 0.42422 0.45493 0.45890 0.46417 0.47392 RFO step: Lambda=-1.91412110D-08. 1 2 0.00105105 0.00000092 0.00000082 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.46393 2.79756 2.77502 2.79345 2.76025 2.93678 2.94141 2.94386 2.92331 2.10544 2.08120 2.08394 2.10509 2.92086 2.09714 2.09892 2.08782 2.09121 2.08433 2.85418 2.10936 2.08706 2.08836 2.08853 2.66872 2.67756 2.66023 2.66555 2.06652 2.67043 2.06670 2.67208 2.06915 2.06978 1.91510 1.91249 1.86198 1.92240 1.92834 1.87616 1.91536 1.95647 1.94625 1.90719 1.82658 1.92153 1.95419 1.90545 1.96136 1.83527 1.89980 1.94153 1.91894 1.90446 2.01856 1.88803 1.89855 1.90122 1.89660 1.85404 1.94470 1.93313 1.92380 1.88558 1.88272 1.89217 1.93188 1.88674 1.88690 1.90588 1.89758 1.95514 1.95134 1.95120 1.92460 1.88391 1.87572 1.87367 2.12870 2.10050 2.05376 2.09750 2.04890 2.13678 2.11229 2.05428 2.11653 2.07467 2.09620 2.11231 2.09425 2.09287 2.09607 2.09461 2.08455 2.10403 1.03819 -1.09011 -3.12890 -1.09728 3.09927 0.97933 -1.02184 -3.13646 1.10805 1.08289 -3.12520 -0.98725 -0.93673 1.18326 -2.97679 -2.96787 -0.84788 1.27526 1.14432 -3.01888 -0.89574 0.93326 2.98581 -1.18572 2.99500 -1.23564 0.87602 -1.15621 0.89634 3.00800 -1.09000 3.05607 1.04927 -3.11225 1.03382 -0.97297 1.06469 -1.07242 -3.07922 1.02373 3.12324 -1.06594 3.07216 -1.11151 0.98250 -1.12763 0.97188 3.06589 -1.05333 1.06112 -3.13904 1.07676 -3.09198 -1.00895 3.08955 -1.07919 1.00384 -1.47163 1.64627 2.70860 -0.45668 0.60553 -2.55975 -0.02889 3.11492 3.13579 -0.00359 -3.11628 0.03923 0.00262 -3.12506 -3.13839 0.00317 0.00104 -3.14059 0.00082 -3.14033 3.12800 -0.01315 0.00254 3.14152 -3.13902 -0.00004 -0.00346 3.14078 3.13769 -0.00126 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00007 -0.00002 0.00004 0.00018 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00013 -0.00006 -0.00001 -0.00003 -0.00001 -0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00009 -0.00010 0.00003 0.00002 -0.00003 0.00003 0.00002 -0.00008 0.00001 -0.00001 -0.00009 0.00006 -0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00008 0.00007 -0.00015 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00014 0.00006 0.00007 -0.00006 -0.00003 0.00010 0.00012 -0.00009 -0.00003 0.00004 -0.00003 -0.00002 0.00014 -0.00004 -0.00010 -0.00006 -0.00008 0.00015 0.00000 0.00001 -0.00001 -0.00009 0.00007 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00009 -0.00017 -0.00015 -0.00009 0.00003 -0.00017 -0.00020 -0.00021 -0.00017 0.00019 0.00014 0.00021 0.00021 0.00025 0.00032 0.00014 0.00018 0.00025 0.00024 0.00028 0.00035 0.00000 -0.00002 0.00002 0.00007 0.00004 0.00008 0.00001 -0.00002 0.00002 0.00166 0.00157 0.00154 0.00159 0.00150 0.00147 0.00158 0.00150 0.00147 0.00116 0.00114 0.00110 0.00120 0.00118 0.00114 0.00121 0.00119 0.00115 0.00108 0.00116 0.00106 0.00111 0.00118 0.00109 0.00107 0.00115 0.00105 -0.00104 -0.00099 -0.00087 -0.00082 -0.00085 -0.00080 0.00019 0.00012 0.00014 0.00007 -0.00009 -0.00010 -0.00004 -0.00004 -0.00011 -0.00007 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00003 0.00005 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00007 0.00002 -0.00006 0.00003 -0.00002 -0.00003 -0.00005 -0.00001 0.00003 0.00005 -0.00002 0.00000 -0.00005 0.00002 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00012 -0.00003 0.00000 0.00000 -0.00005 -0.00005 0.00003 -0.00001 0.00002 -0.00002 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0.00150 0.00147 0.00159 0.00152 0.00149 0.00178 0.00179 0.00174 0.00185 0.00186 0.00181 0.00186 0.00187 0.00182 0.00140 0.00146 0.00137 0.00141 0.00147 0.00138 0.00140 0.00146 0.00138 -0.00085 -0.00076 -0.00081 -0.00071 -0.00071 -0.00061 0.00016 0.00004 0.00006 -0.00005 -0.00014 -0.00011 -0.00004 -0.00002 -0.00003 -0.00007 0.00008 0.00004 0.00010 0.00002 0.00008 -0.00001 -0.00001 -0.00006 0.00002 -0.00002 -0.00007 -0.00003 0.00001 0.00006 3.46415 2.79763 2.77496 2.79349 2.76041 2.93672 2.94138 2.94387 2.92328 2.10540 2.08121 2.08395 2.10505 2.92084 2.09712 2.09893 2.08780 2.09118 2.08434 2.85410 2.10931 2.08707 2.08834 2.08852 2.66867 2.67761 2.66019 2.66552 2.06651 2.67046 2.06667 2.67206 2.06914 2.06978 1.91526 1.91242 1.86208 1.92245 1.92825 1.87623 1.91536 1.95637 1.94621 1.90717 1.82653 1.92164 1.95416 1.90548 1.96133 1.83525 1.89975 1.94156 1.91899 1.90448 2.01855 1.88799 1.89862 1.90130 1.89649 1.85405 1.94471 1.93315 1.92380 1.88558 1.88275 1.89212 1.93185 1.88677 1.88697 1.90582 1.89750 1.95520 1.95148 1.95110 1.92459 1.88393 1.87567 1.87365 2.12882 2.10048 2.05366 2.09741 2.04884 2.13694 2.11228 2.05431 2.11651 2.07458 2.09626 2.11235 2.09430 2.09284 2.09604 2.09460 2.08459 2.10400 1.03797 -1.09042 -3.12920 -1.09718 3.09944 0.97937 -1.02195 -3.13658 1.10794 1.08290 -3.12521 -0.98727 -0.93658 1.18343 -2.97652 -2.96788 -0.84786 1.27537 1.14448 -3.01869 -0.89546 0.93335 2.98587 -1.18557 2.99523 -1.23544 0.87630 -1.15606 0.89645 3.00820 -1.08826 3.05775 1.05092 -3.11068 1.03533 -0.97150 1.06628 -1.07090 -3.07773 1.02550 3.12503 -1.06420 3.07401 -1.10966 0.98430 -1.12577 0.97375 3.06772 -1.05193 1.06258 -3.13766 1.07817 -3.09051 -1.00757 3.09095 -1.07773 1.00521 -1.47248 1.64552 2.70779 -0.45740 0.60482 -2.56036 -0.02873 3.11497 3.13585 -0.00364 -3.11642 0.03912 0.00258 -3.12507 -3.13842 0.00310 0.00112 -3.14055 0.00093 -3.14031 3.12808 -0.01315 0.00253 3.14146 -3.13900 -0.00006 -0.00353 3.14075 3.13770 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004529 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.292529e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 5 9 6 9 5 6 7 8 17 18 19 20 10 21 22 23 24 25 11 26 27 28 29 12 13 14 15 30 16 31 16 32 33 1.833 1.4804 1.4685 1.4782 1.4607 1.5541 1.5565 1.5578 1.5469 1.1142 1.1013 1.1028 1.114 1.5457 1.1098 1.1107 1.1048 1.1066 1.103 1.5104 1.1162 1.1044 1.1051 1.1052 1.4122 1.4169 1.4077 1.4105 1.0936 1.4131 1.0937 1.414 1.0949 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 5 5 5 6 6 7 2 2 2 4 4 17 3 3 3 4 4 19 4 4 4 10 10 21 4 4 4 23 23 24 2 2 2 3 3 11 7 7 7 27 27 28 9 9 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 6 7 8 7 8 8 4 17 18 17 18 18 4 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 3 11 26 11 26 26 27 28 29 28 29 29 12 13 13 11 14 14 15 30 30 16 31 31 16 32 32 15 33 33 109.7274 109.5775 106.6837 110.1457 110.4857 107.4962 109.7418 112.0975 111.5119 109.2738 104.6556 110.0953 111.9671 109.1744 112.3777 105.1533 108.8503 111.2415 109.9474 109.1176 115.6551 108.1759 108.7789 108.9321 108.6673 106.2286 111.4234 110.7602 110.2258 108.036 107.872 108.4134 110.6883 108.1024 108.1111 109.1987 108.7234 112.0211 111.8033 111.7953 110.2716 107.9401 107.471 107.3532 121.9655 120.3496 117.6717 120.1779 117.3933 122.4286 121.0255 117.7015 121.2681 118.8699 120.1036 121.0265 119.9918 119.9124 120.0958 120.0121 119.4357 120.5521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 9 9 9 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 21 21 21 22 22 22 2 2 3 3 26 26 9 9 13 13 9 9 12 12 1 1 11 11 11 11 30 30 12 12 31 31 13 13 32 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 9 9 9 6 6 6 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 17 18 3 11 26 4 19 20 2 11 26 2 17 18 2 17 18 2 17 18 3 19 20 3 19 20 3 19 20 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 27 28 29 12 13 12 13 12 13 1 14 1 14 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 59.4837 -62.4585 -179.2725 -62.8697 177.5749 56.1116 -58.5469 -179.7062 63.4863 62.0451 -179.061 -56.5653 -53.6709 67.7955 -170.5574 -170.0465 -48.5801 73.067 65.5647 -172.9689 -51.3219 53.4717 171.0741 -67.9365 171.6007 -70.797 50.1925 -66.2458 51.3565 172.346 -62.4527 175.0999 60.1188 -178.3188 59.2338 -55.7473 61.0022 -61.4453 -176.4264 58.6552 178.9483 -61.0737 176.0218 -63.6851 56.2929 -64.6083 55.6847 175.6627 -60.3513 60.7975 -179.8536 61.6937 -177.1575 -57.8086 177.018 -61.8332 57.5157 -84.3182 94.3246 155.1911 -26.1661 34.6943 -146.6628 -1.6551 178.472 179.6673 -0.2055 -178.5496 2.2474 0.1503 -179.0526 -179.8166 0.1814 0.0596 -179.9424 0.0471 -179.9276 179.2214 -0.7533 0.1454 179.9958 -179.8525 -0.0022 -0.1981 179.9532 179.7765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 223.59089999999992 AuxInfo=1/0/N:10,8,7,15,16,13,14,5,6,11,12,9,4,1,2,3/E:(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ClOOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s9;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.619238 0.000000 4.369471 2.335521 0.000000 5.713049 2.462212 2.468627 0.000000 4.662612 1.444335 2.817051 1.547786 0.000000 5.304886 2.810591 1.442663 1.552361 2.497907 0.000000 6.839890 3.810975 3.795274 1.546147 2.540511 2.512427 0.000000 6.510860 3.002025 3.003104 1.531613 2.518879 2.514246 2.545901 0.000000 3.059132 1.434312 1.441292 2.902523 2.410643 2.411449 4.250103 3.604907 0.000000 7.604761 4.428557 5.026063 2.575152 3.037838 3.905735 1.525657 3.113301 5.240398 0.000000 2.713767 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7.286517 7.244937 6.509033 6.848370 8.699327 8.729003 7.276828 7.063238 5.581781 5.548296 9.370472 9.393021 10.420265 2.524240 4.354366 0.000000 4.949757 6.052202 6.095021 8.128392 7.510570 7.543408 9.615239 8.189096 5.453033 10.543318 3.942958 3.421129 3.441940 2.172067 2.184845 1.095283 7.851454 8.011766 8.079755 7.888014 10.121489 9.734075 8.753151 8.850894 7.234586 5.974094 10.682341 10.308512 11.559988 4.358785 2.515165 2.519818 0.000000 0.9564493 0.2546783 0.2194055 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= 196 196 196 196 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8149 LenP2D= 26471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1114.78538141923 -1114.86232725880 -0.076945839573 -1115.08680724906 -0.224479990260 -1115.08798223187 -0.001174982812 -1115.10925370843 -0.021271476552 -1115.10973104375 -0.000477335327 -1115.10976375548 -0.000032711727 -1115.10976933285 -0.000005577371 -1115.10986165165 -0.000092318796 -1115.10986169861 -0.000000046965 -1115.10986187367 -0.000000175060 -1115.10986207788 -0.000000204210 -1115.10986208295 -0.000000005067 -1115.10986208337 -0.000000000424 -1115.10986208340 -0.000000000030 -1115.10986208342 -0.000000000018 -1115.10986208 16 1.111316487130e+03 -5.116362389212e+03 1.641743292757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76270655e-01 2.54224470e-01 -1.51763272e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007156058 -0.046105791 -0.007778334 -0.014849929 -0.005610617 0.019490110 -0.016464196 0.013485454 -0.010395100 0.007309157 -0.002740917 -0.007092456 0.005213035 0.001080194 0.006947230 0.003266520 0.005146340 0.000532686 0.000167670 0.001427991 -0.005755159 -0.008199054 0.002387343 0.003771658 -0.000030544 0.012111474 0.001001608 0.005593338 -0.000719243 0.003749784 0.002469278 -0.005842559 -0.007432684 -0.004970745 0.026751524 0.004253431 0.007636016 0.006882464 0.000592455 -0.007152444 -0.002258175 0.001481266 -0.000156269 0.009858820 0.002199822 -0.009966330 0.002272491 0.002189501 0.005042234 -0.005322466 -0.004565252 0.006640958 -0.001533707 -0.003648924 0.007809186 -0.002853185 -0.000126804 0.005384473 -0.006017092 -0.002847374 -0.000667443 0.000933129 -0.000165208 -0.001038232 -0.001394680 -0.000568354 0.002723286 -0.001235847 0.005678078 0.004205399 0.005169527 -0.005064363 -0.001224551 0.000733705 0.000780396 -0.002402142 -0.004285140 -0.001328949 0.000690998 0.003524794 0.003004335 -0.002360787 -0.005300024 0.002350576 0.005242942 -0.001219030 -0.001454753 -0.000500368 -0.001385738 -0.001225541 -0.001825681 -0.002637196 -0.000100832 -0.000889610 0.004006504 0.000823195 -0.003852223 0.000689652 0.000703956 0.046105791 0.007629042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1115.12285842720 -1115.12291219975 -0.000053772557 -1115.12291991122 -0.000007711463 -1115.12292008849 -0.000000177273 -1115.12292030007 -0.000000211577 -1115.12292044164 -0.000000141575 -1115.12292045708 -0.000000015436 -1115.12292045744 -0.000000000362 -1115.12292045749 -0.000000000055 -1115.12292045751 -0.000000000019 -1115.12292046 10 1.110498492691e+03 -5.078477474546e+03 1.623312721389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701696 -18.772429 -18.767197 -10.000164 -9.968452 -9.947762 -9.943377 -9.927930 -9.920234 -9.919412 -9.918170 -9.912774 -9.912447 -9.904721 -9.890757 -9.880658 -9.180711 -7.006353 -6.992851 -6.992433 -0.974331 -0.908788 -0.810375 -0.760176 -0.755547 -0.705940 -0.671900 -0.666469 -0.629737 -0.617350 -0.600161 -0.563539 -0.544599 -0.532364 -0.493504 -0.473361 -0.449126 -0.439533 -0.434721 -0.414411 -0.412292 -0.402036 -0.399310 -0.386358 -0.382563 -0.369128 -0.355241 -0.344482 -0.343427 -0.337353 -0.328708 -0.320629 -0.317399 -0.313051 -0.307594 -0.289046 -0.287812 -0.275077 -0.269658 -0.264788 -0.234727 -0.223616 -0.220382 -0.209907 -0.052492 -0.044054 -0.015886 0.050432 0.055883 0.074543 0.086346 0.102303 0.106663 0.110720 0.117257 0.121478 0.127494 0.130972 0.133415 0.137776 0.140752 0.144041 0.158776 0.162604 0.165267 0.169268 0.174562 0.187182 0.194106 0.200477 0.204227 0.209136 0.211300 0.226626 0.229172 0.238934 0.249002 0.256153 0.259118 0.267244 0.275649 0.284473 0.301329 0.306323 0.316006 0.329664 0.332734 0.338989 0.340077 0.353986 0.356262 0.359131 0.370156 0.371061 0.373771 0.382567 0.393970 0.401533 0.402172 0.417242 0.419715 0.430612 0.433415 0.449004 0.462610 0.472022 0.476586 0.484448 0.512099 0.524295 0.537198 0.540329 0.555116 0.573467 0.590536 0.604826 0.618525 0.641011 0.667143 0.689418 0.708415 0.727569 0.737593 0.791670 0.825425 0.841290 0.866477 0.888828 0.900827 0.911174 0.920587 0.931878 0.949318 0.957646 0.982534 0.992935 1.004361 1.020533 1.038221 1.041110 1.054629 1.063023 1.074812 1.112401 1.115038 1.134428 1.141528 1.170234 1.177278 1.186576 1.197401 1.220530 1.227469 1.274949 1.285736 1.302319 1.337402 1.368497 1.451650 1.483938 1.751822 1.822986 5.885698 5.916356 5.936095 8.848788 22.312142 22.461109 22.516881 22.561476 22.581216 22.585218 22.598031 22.649085 22.657587 22.663694 22.678209 22.680112 22.775566 41.542309 41.566558 217.754630 137.016861 29.116760 29.116956 15.959622 15.955376 15.957740 15.957783 15.953033 15.959320 15.954656 15.956131 15.954885 15.955108 15.958187 15.957369 15.956272 21.398150 20.479278 20.497313 20.497534 2.309212 2.688675 1.879784 2.017042 1.699167 1.629102 1.708633 1.757223 1.562812 1.590158 1.535015 1.458089 1.612447 1.614584 1.310294 1.214929 1.652208 1.315454 1.211764 1.173064 1.218769 1.465903 1.299149 1.196892 1.518460 1.416151 1.315811 1.330285 1.249293 1.179359 1.356930 1.405113 1.470127 1.404749 1.331848 1.333956 1.669915 1.946580 2.066434 2.200305 1.229018 2.129092 1.672299 2.344818 1.539918 1.499642 2.679782 1.933755 1.828614 1.235039 1.459312 1.492162 1.229991 1.517271 1.316900 1.321149 1.236250 1.212662 1.253309 1.201218 1.230505 1.452010 1.523867 1.529800 1.474380 1.763783 1.384787 1.187640 1.419760 1.223854 1.445516 1.258637 1.228674 1.435537 1.186094 1.630336 1.325222 1.340838 1.610820 1.426340 1.411400 1.598429 1.306325 1.721582 1.811416 1.669203 1.678372 1.791201 1.665684 1.919541 1.841984 1.616137 1.639516 1.619387 1.741768 1.787958 2.094314 1.876952 2.111522 1.966888 2.050064 1.969649 2.073823 2.144490 1.938858 1.736215 2.054511 2.279514 1.868468 1.910689 2.077100 2.617428 1.861793 1.999091 2.164626 2.623900 2.593001 2.191283 2.242081 2.854592 3.047259 2.293276 2.807024 2.795927 2.938370 2.679938 2.797972 2.863490 2.867735 2.947421 2.922165 3.032935 3.101970 2.873184 2.931177 2.910461 3.040698 3.023697 3.112371 3.001588 2.587411 2.774985 2.707756 2.633982 2.757341 2.825771 2.674606 2.669233 2.966933 2.713783 2.703852 2.868453 3.061451 2.981303 2.950969 3.016813 3.064785 2.798868 2.932280 3.045114 5.288214 5.236945 16.517576 16.581283 16.512329 34.878298 57.404893 57.414121 57.408275 57.403337 57.398501 57.398508 57.405078 57.396450 57.391469 57.394144 57.392349 57.381991 57.383523 105.842192 105.846300 561.968403 1.110498492691D+03 PT2222.700S 2018-01-24T07:43:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.017423 -0.220600 -0.250080 0.368660 -0.417023 -0.413010 -0.427438 -0.751488 -0.132743 -0.730731 0.576576 -0.407855 -0.323705 -0.242158 -0.243591 -0.219795 0.202040 0.239837 0.230474 0.199746 0.204394 0.203638 0.213362 0.211653 0.254387 0.227224 0.225424 0.229543 0.223699 0.264867 0.254103 0.233118 0.234894 0.00000 -9.94776 -9.94338 -9.92793 -9.92023 -9.91941 -9.91817 -9.91277 -9.91245 -9.90472 -9.89076 -9.88066 -9.18071 -7.00635 -6.99285 -6.99243 -0.97433 -0.90879 -0.81038 -0.76018 -0.75555 -0.70594 -0.67190 -0.66647 -0.62974 -0.61735 -0.60016 -0.56354 -0.54460 -0.53236 -0.49350 -0.47336 -0.44913 -0.43953 -0.43472 -0.41441 -0.41229 -0.40204 -0.39931 -0.38636 -0.38256 -0.36913 -0.35524 -0.34448 -0.34343 -0.33735 -0.32871 -0.32063 -0.31740 -0.31305 -0.30759 -0.28905 -0.28781 -0.27508 -0.26966 -0.26479 -0.23473 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97471 1.00999 1.08813 0.92937 1.80199 1.78334 1.80219 0.22732 0.22890 0.22783 0.91390 0.67530 0.91098 0.94443 0.60657 0.97470 1.13246 0.85924 0.95211 0.91405 0.99775 1.31841 1.07808 0.24177 0.44918 0.28448 1.13240 0.85930 0.94516 0.92246 1.00141 1.13108 1.27569 0.24233 0.32528 0.42162 1.17437 0.81405 0.72774 0.46428 0.85721 0.86097 0.85549 -0.01119 -0.03610 -0.04835 1.17443 0.81403 0.74253 0.64433 0.71567 0.90399 0.96016 0.06466 0.12780 0.25363 1.17444 0.81400 0.74251 0.63831 0.71126 0.95646 0.90733 0.06521 0.25615 0.12885 1.17431 0.81421 0.72136 0.64677 0.85902 0.91098 0.88060 0.09034 0.17703 0.13557 1.17424 0.81428 0.72283 0.71457 0.93624 0.87574 0.89885 0.24469 0.16420 0.18833 1.17453 0.81392 0.75352 0.60520 0.86687 0.84720 0.78071 0.01917 0.14593 0.09275 1.17424 0.81436 0.72256 0.69890 0.89904 0.91773 0.88984 0.19885 0.23269 0.17411 1.17432 0.81385 0.75459 0.40183 0.89456 0.91290 0.80103 -0.19198 -0.28956 0.19243 1.17450 0.81379 0.74251 0.74863 0.94076 0.75543 0.83290 0.08518 -0.02011 0.25415 1.17440 0.81398 0.75570 0.55931 0.93527 0.92508 0.74762 0.08561 0.13977 0.21615 1.17438 0.81408 0.75413 0.51344 0.90426 0.93607 0.77724 0.04856 0.08826 0.22651 1.17440 0.81415 0.75418 0.52210 0.90864 0.93763 0.76322 -0.01069 0.13082 0.24094 1.17443 0.81416 0.75749 0.52900 0.93688 0.90582 0.75724 0.13859 -0.03030 0.23867 0.51310 0.29517 0.51712 0.24191 0.51631 0.25012 0.51333 0.29486 0.51333 0.28246 0.51354 0.28782 0.51168 0.27639 0.51072 0.28639 0.50735 0.23650 0.51177 0.27540 0.51162 0.26120 0.51277 0.26285 0.51055 0.26881 0.51069 0.21638 0.51167 0.23304 0.51526 0.25281 0.51496 0.25100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.067502 -0.227534 -0.256726 0.341531 -0.401218 -0.394547 -0.410189 -0.733963 -0.099794 -0.722308 0.536017 -0.327750 -0.352882 -0.236920 -0.235387 -0.221969 0.191732 0.240972 0.233566 0.191808 0.204213 0.198634 0.211933 0.202894 0.256153 0.212830 0.227181 0.224386 0.220641 0.272934 0.255287 0.231934 0.234044 0.00000 7.07853650e-01 3.01257534e-01 -2.61760279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7992 0.7657 -0.6653 2.0654 -83.7023 -102.1716 -106.9202 -4.6424 -3.1485 1.6855 13.8958 -4.5736 -9.3222 -4.6424 -3.1485 1.6855 -40.2057 63.4219 -3.6817 -1.6910 25.1192 9.0846 15.5871 12.5188 -0.1512 -3.5966 -4781.1151 -1161.5351 -404.9349 -110.7062 -114.2173 -135.3143 -5.3374 -28.2689 -6.2980 -1024.4180 -964.3738 -271.0022 -4.3513 -27.1399 -24.2080 0 -1115.1229205 5.424E-9 1.794E-5 10.3311627,-3.4003625,-6.9308002,-3.4514816,-2.3408575,1.2531012 C01 [X(C13H17Cl1O2)] 0.7078537 0.3012575 -0.2617603 @ 0.000008929 -0.000033642 -0.000022294 -0.000014407 -0.000002264 -0.000020775 -0.000008244 0.000015586 -0.000001314 -0.000031941 -0.000007037 0.000000610 0.000033585 -0.000010737 -0.000015283 0.000037718 -0.000006043 -0.000003758 0.000011955 -0.000005445 0.000009135 0.000019435 -0.000017886 0.000004619 -0.000022632 -0.000008792 0.000009406 -0.000014116 -0.000006386 -0.000014995 0.000035104 -0.000041594 0.000000363 -0.000034943 0.000105093 -0.000003748 -0.000008932 0.000023595 0.000011805 -0.000000148 -0.000039026 -0.000005322 0.000006429 -0.000009838 0.000002078 0.000002755 0.000021195 0.000007924 -0.000009691 0.000005793 -0.000000614 -0.000003791 -0.000009901 -0.000002547 -0.000002548 0.000015038 0.000008861 -0.000007879 0.000022514 0.000003476 -0.000000692 -0.000002064 0.000002655 -0.000000216 0.000001327 -0.000008541 0.000003606 -0.000013738 0.000000912 -0.000007079 -0.000008652 0.000018889 -0.000000275 -0.000008177 0.000014228 -0.000003270 0.000019366 -0.000006461 0.000002228 -0.000020694 0.000004765 -0.000000778 -0.000012557 -0.000016174 -0.000002174 -0.000006650 -0.000003654 0.000000636 0.000007317 0.000016458 0.000003007 0.000015968 -0.000011542 0.000004382 0.000004628 0.000017233 0.000003986 0.000013701 0.000003609 223.59089999999992 AuxInfo=1/0/N:10,8,7,15,16,13,14,5,6,11,12,9,4,1,2,3/E:(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ClOOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s9;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000244620 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.59089999999992 0 1 AuxInfo=1/0/N:10,8,7,15,16,13,14,5,6,11,12,9,4,1,2,3/E:(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ClOOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s9;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25083.inp" -scrdir="/scratch/" chk=000244620-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 000244620 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000089 0.000037 0.094737 0.023793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.635710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.5433583400 202 464 202 64 64 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:10,8,7,15,16,13,14,5,6,11,12,9,4,1,2,3/E:(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ClOOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s9;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.563024 0.000000 4.516232 2.409461 0.000000 5.632870 2.508791 2.521882 0.000000 4.488827 1.480406 2.871190 1.554075 0.000000 5.307276 2.856177 1.478230 1.556525 2.495360 0.000000 6.670205 3.865092 3.845786 1.557825 2.551387 2.511490 0.000000 6.530393 3.050636 3.060119 1.546948 2.547729 2.538205 2.575457 0.000000 3.148180 1.468475 1.460662 2.907463 2.411561 2.401190 4.249776 3.638148 0.000000 7.466177 4.553821 5.130709 2.626944 3.133639 3.942436 1.545652 3.154307 5.316946 0.000000 2.820810 2.411623 2.421920 4.302594 3.733854 3.736655 5.723210 4.722640 1.510368 6.736427 0.000000 1.833034 3.227987 3.719819 5.403299 4.539379 4.913498 6.726960 5.954905 2.556176 7.649274 1.412227 0.000000 4.124627 3.301041 2.774179 4.867164 4.614258 4.232292 6.374210 4.892301 2.539970 7.409176 1.416903 2.420854 0.000000 2.777806 4.469674 4.860020 6.691874 5.858507 6.171458 8.072388 7.077854 3.859932 8.976923 2.471490 1.407732 2.825927 0.000000 4.632653 4.517912 4.166019 6.258998 5.914039 5.633991 7.775710 6.196836 3.841993 8.769752 2.461198 2.800086 1.410546 2.448516 0.000000 4.100365 4.995277 5.032686 7.052009 6.441714 6.468659 8.528929 7.175496 4.357784 9.474390 2.847690 2.428910 2.446030 1.413129 1.414002 0.000000 4.162185 2.126455 3.298775 2.201430 1.114152 2.796594 2.706791 3.513723 2.676939 3.333412 4.040985 4.619993 5.139086 6.003454 6.413021 6.778604 0.000000 5.054730 2.056583 3.845726 2.215526 1.101326 3.477481 2.928298 2.753266 3.327941 2.942220 4.466537 5.167969 5.279711 6.407136 6.495880 6.984621 1.805626 0.000000 6.298229 3.830812 2.062407 2.209671 3.473669 1.102772 2.852560 2.729606 3.323550 4.304109 4.482482 5.746236 4.700796 6.914184 6.059413 7.041915 3.837947 4.354160 0.000000 5.081841 3.291561 2.119001 2.201537 2.796218 1.113965 2.663736 3.505107 2.669774 4.139213 4.046835 5.011370 4.782027 6.329467 6.143913 6.808992 2.636400 3.840660 1.806012 0.000000 7.490768 4.662890 4.129675 2.176451 3.500816 2.709303 1.109760 2.810914 4.853008 2.175698 6.283269 7.397680 6.766623 8.708602 8.171475 9.045323 3.718718 3.928085 2.598124 2.934936 0.000000 6.350677 4.087354 4.032012 2.185059 2.776915 2.689348 1.110701 3.522132 4.281162 2.172940 5.791462 6.650862 6.618439 8.040613 8.011775 8.638842 2.469979 3.308706 3.167559 2.361987 1.776001 0.000000 6.986874 3.438711 4.036005 2.205042 2.800238 3.513158 2.881318 1.104825 4.358667 2.877713 5.400486 6.524309 5.618259 7.626154 6.855503 7.765134 3.790790 2.551850 3.781931 4.371741 3.251050 3.891743 0.000000 7.428381 4.052945 3.503965 2.198007 3.516832 2.819407 2.801234 1.106620 4.400600 3.454461 5.463516 6.774162 5.472962 7.867209 6.763110 7.856178 4.367700 3.785787 2.560485 3.793953 2.583121 3.801292 1.789505 0.000000 6.137559 2.723482 2.692957 2.188468 2.800808 2.748981 3.529227 1.102982 3.228562 4.181124 4.024401 5.301045 3.984511 6.298176 5.220970 6.257568 3.844580 3.069616 2.984745 3.804603 3.791470 4.350942 1.784703 1.792280 0.000000 2.735129 2.102732 2.103861 3.215044 2.603615 2.605928 4.255384 4.303795 1.116227 5.365094 2.188935 2.762498 3.416882 4.146326 4.607472 4.898547 2.377257 3.590398 3.601078 2.382918 4.915951 3.995763 4.998594 5.031102 4.115972 0.000000 8.029263 4.820458 5.403598 2.918456 3.556278 4.327171 2.208365 2.861343 5.690751 1.104426 7.015485 8.015859 7.515194 9.276054 8.840896 9.641230 4.039103 3.200114 4.551743 4.765261 2.548737 3.107455 2.314605 3.048222 3.897671 5.936865 0.000000 6.966672 4.258310 5.324585 2.921984 2.838123 4.311241 2.208789 3.563547 5.204089 1.105116 6.571038 7.323128 7.376225 8.643084 8.687438 9.253414 2.919365 2.391171 4.898191 4.430368 3.109740 2.546319 3.154271 4.135040 4.443271 5.191644 1.786878 0.000000 8.290184 5.574095 6.005473 3.568509 4.120409 4.700908 2.189574 4.147430 6.243851 1.105203 7.703181 8.588911 8.409500 9.943696 9.786677 10.482003 4.128862 3.967225 4.952254 4.735562 2.501004 2.495457 3.897471 4.268347 5.209176 6.173700 1.781613 1.780823 0.000000 4.975351 3.400104 2.385016 4.430581 4.512617 3.767793 5.929950 4.240940 2.709580 6.998654 2.155006 3.403723 1.093553 3.919203 2.187865 3.445543 5.171410 5.187468 4.029903 4.499890 6.178625 6.301872 5.045878 4.664704 3.300938 3.693530 7.007826 7.112530 7.987131 0.000000 2.881364 5.260246 5.829255 7.554784 6.595019 7.074240 8.873288 8.024175 4.728612 9.725111 3.454729 2.173056 3.919464 1.093652 3.446280 2.187736 6.623347 7.090306 7.868513 7.130119 9.568171 8.762064 8.520881 8.855584 7.285532 4.846412 10.077656 9.306062 10.667121 5.012612 0.000000 5.727570 5.344403 4.791523 6.877126 6.695309 6.239236 8.403209 6.615818 4.713599 9.397250 3.449500 3.895021 2.174608 3.441141 1.094945 2.179688 7.286517 7.244937 6.509033 6.848370 8.699328 8.729003 7.276828 7.063238 5.581782 5.548296 9.370472 9.393022 10.420264 2.524240 4.354366 0.000000 4.949757 6.052202 6.095021 8.128393 7.510570 7.543409 9.615239 8.189097 5.453033 10.543318 3.942958 3.421129 3.441941 2.172067 2.184846 1.095283 7.851454 8.011766 8.079756 7.888015 10.121489 9.734075 8.753151 8.850894 7.234586 5.974094 10.682341 10.308512 11.559988 4.358786 2.515165 2.519818 0.000000 C13H17ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.59089999999992 AuxInfo=1/0/N:10,8,7,15,16,13,14,5,6,11,12,9,4,1,2,3/E:(8,9)(15,16)/CRV:4.3,5.3,6.3,7.3,10.3,11.3/rA:33ClOOCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2s4;s3s4;s4;s4;s2s3;s7;s9;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9564494 0.2546783 0.2194055 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= 9045 NPrTT= 44937 LenC2= 8149 LenP2D= 26471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1114.82515751222 -1114.89099620330 -0.065838691076 -1115.09766076330 -0.206664560002 -1115.09982795361 -0.002167190312 -1115.12225888842 -0.022430934810 -1115.12283989082 -0.000581002401 -1115.12288573828 -0.000045847461 -1115.12289432124 -0.000008582958 -1115.12299540455 -0.000101083306 -1115.12299561974 -0.000000215189 -1115.12299601786 -0.000000398128 -1115.12299628721 -0.000000269344 -1115.12299629500 -0.000000007787 -1115.12299629562 -0.000000000629 -1115.12299629571 -0.000000000085 -1115.12299629571 0.000000000004 -1115.12299630 16 1.110498052734e+03 -5.078476802507e+03 1.623312395137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389132. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 2.57D+02 6.36D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 5.53D+01 1.62D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 3.14D-01 6.72D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.40D-04 1.11D-03. 61 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 2.69D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 2.06D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 8.04D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 463 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.693 9.913 159.299 8.269 3.033 99.352 293.848 13.071 310.021 22.997 6.071 165.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2059.500S 2018-01-24T07:52:03.000+01:00 -100.70171 -18.77244 -18.76720 -10.00017 -9.96845 -9.94777 -9.94338 -9.92793 -9.92025 -9.91941 -9.91817 -9.91277 -9.91245 -9.90473 -9.89076 -9.88066 -9.18072 -7.00636 -6.99286 -6.99244 -0.97434 -0.90879 -0.81038 -0.76018 -0.75555 -0.70594 -0.67190 -0.66647 -0.62974 -0.61735 -0.60016 -0.56354 -0.54460 -0.53237 -0.49351 -0.47336 -0.44913 -0.43954 -0.43473 -0.41442 -0.41230 -0.40204 -0.39931 -0.38636 -0.38256 -0.36913 -0.35524 -0.34448 -0.34343 -0.33735 -0.32871 -0.32063 -0.31740 -0.31305 -0.30759 -0.28905 -0.28781 -0.27508 -0.26966 -0.26479 -0.23473 -0.22362 -0.22038 -0.20991 -0.05249 -0.04405 -0.01589 0.05042 0.05588 0.07454 0.08634 0.10230 0.10666 0.11071 0.11726 0.12147 0.12748 0.13097 0.13341 0.13777 0.14075 0.14404 0.15877 0.16260 0.16527 0.16926 0.17456 0.18717 0.19410 0.20047 0.20422 0.20913 0.21130 0.22662 0.22917 0.23893 0.24900 0.25614 0.25912 0.26725 0.27565 0.28448 0.30132 0.30632 0.31601 0.32966 0.33272 0.33898 0.34008 0.35399 0.35625 0.35913 0.37016 0.37107 0.37377 0.38256 0.39397 0.40155 0.40218 0.41723 0.41971 0.43061 0.43342 0.44900 0.46261 0.47201 0.47659 0.48444 0.51209 0.52429 0.53719 0.54032 0.55508 0.57346 0.59050 0.60483 0.61854 0.64098 0.66711 0.68942 0.70842 0.72753 0.73758 0.79163 0.82541 0.84126 0.86646 0.88881 0.90082 0.91117 0.92058 0.93188 0.94930 0.95764 0.98253 0.99292 1.00435 1.02053 1.03823 1.04110 1.05463 1.06302 1.07481 1.11240 1.11503 1.13443 1.14152 1.17023 1.17727 1.18658 1.19740 1.22054 1.22748 1.27495 1.28573 1.30233 1.33741 1.36849 1.45165 1.48394 1.75182 1.82297 5.88569 5.91636 5.93607 8.84878 22.31214 22.46110 22.51688 22.56147 22.58121 22.58521 22.59802 22.64908 22.65758 22.66369 22.67820 22.68010 22.77557 41.54230 41.56655 217.75462 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.067481 -0.227528 -0.256732 0.341368 -0.401177 -0.394556 -0.410347 -0.734006 -0.099823 -0.722264 0.536138 -0.327798 -0.352944 -0.236924 -0.235414 -0.221957 0.191757 0.240990 0.233573 0.191807 0.204268 0.198692 0.211974 0.202923 0.256188 0.212804 0.227202 0.224395 0.220643 0.272966 0.255289 0.231937 0.234035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O C C C C C C C C C C C C C -0.067481 -0.227528 -0.256732 0.341368 0.031570 0.030823 -0.007387 -0.062921 0.112981 -0.050024 0.536138 -0.327798 -0.079978 0.018365 -0.003477 0.012077 0.00000 7.19638152e-01 -2.59962249e-01 2.73744423e-01 1.95693450e+02 9.91320951e+00 1.59299118e+02 8.26864451e+00 3.03281502e+00 9.93521944e+01 -1.7137 0.0012 0.0015 0.0016 5.6819 9.5572 24.5496 51.8186 70.9033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2898 51.5696 70.8462 88.1822 129.8206 158.1557 175.1688 196.1303 201.9956 222.7543 250.3826 271.7036 300.6544 328.0984 344.0852 382.4313 399.1109 416.1951 437.2409 449.7048 476.0477 525.1070 545.5128 603.9594 632.4291 690.7471 723.2011 761.7324 764.3095 777.2588 853.8814 863.6427 878.9043 887.1114 922.0548 926.6601 944.0826 956.7955 960.5025 966.2797 993.2140 1007.6311 1018.9779 1031.8633 1044.2883 1063.7849 1067.8129 1123.3942 1170.2520 1171.0634 1184.9497 1199.8422 1210.5833 1239.1103 1264.9257 1277.1904 1315.5555 1327.1731 1336.0999 1344.7724 1354.2495 1363.1137 1385.7348 1390.4999 1401.0613 1426.0458 1448.6992 1453.7318 1467.5687 1469.8103 1471.5637 1481.3475 1487.4867 1493.8311 1578.8464 1612.7252 2907.2596 2926.2880 2935.5734 2956.6644 2980.8542 2986.1724 3007.2457 3069.3971 3074.3393 3076.6521 3082.9970 3086.6812 3096.6563 3137.2688 3154.7702 3171.5852 3179.0472 4.5324 4.3891 4.0950 2.0568 4.5850 2.9333 1.7421 1.7714 3.9688 2.8942 2.7250 2.0112 3.7600 2.3654 3.6458 2.6236 2.4358 3.9373 3.6041 3.6047 5.3638 4.1849 3.8927 5.8133 5.2627 6.0143 4.5547 1.2761 2.9316 1.2808 2.2872 3.0323 2.1866 2.1652 2.1349 2.9480 5.4498 1.6119 1.5418 1.9554 1.3423 2.7351 3.5803 2.4550 2.0814 1.8552 2.3778 1.6408 1.8717 1.1722 1.7197 1.4848 1.7095 1.4025 1.5703 1.4580 1.1545 1.5945 1.3096 1.3854 2.1234 1.2791 2.7473 1.3925 1.2025 2.1822 1.0817 1.0802 1.1072 2.1680 1.1410 1.0523 1.0594 1.0487 6.4071 7.3450 1.0825 1.0679 1.0680 1.0594 1.0376 1.0363 1.1004 1.0976 1.0976 1.0975 1.0994 1.0957 1.0983 1.0862 1.0916 1.0948 1.0989 0.0016 0.0069 0.0121 0.0094 0.0455 0.0432 0.0315 0.0401 0.0954 0.0846 0.1007 0.0875 0.2002 0.1500 0.2543 0.2261 0.2286 0.4018 0.4060 0.4295 0.7162 0.6799 0.6825 1.2494 1.2402 1.6907 1.4036 0.4362 1.0090 0.4559 0.9825 1.3326 0.9952 1.0039 1.0694 1.4915 2.8619 0.8694 0.8381 1.0757 0.7801 1.6362 2.1903 1.5401 1.3373 1.2370 1.5974 1.2200 1.5103 0.9472 1.4227 1.2594 1.4761 1.2688 1.4803 1.4012 1.1773 1.6547 1.3774 1.4761 2.2945 1.4003 3.1082 1.5863 1.3907 2.6147 1.3375 1.3450 1.4050 2.7595 1.4558 1.3605 1.3811 1.3787 9.4101 11.2554 5.3908 5.3879 5.4224 5.4565 5.4320 5.4448 5.8632 6.0923 6.1122 6.1211 6.1567 6.1508 6.2054 6.2987 6.4011 6.4884 6.5436 0.5906 0.8871 1.4467 0.4913 1.4655 1.2011 1.6983 1.2552 2.2590 0.6966 0.9876 0.8849 0.3747 0.2505 0.3067 0.1184 3.4544 8.7162 4.1064 2.1991 9.5485 2.8812 1.4701 4.7720 7.2800 19.8068 1.9251 106.5294 7.7264 4.1116 4.2680 41.6579 4.2686 19.7535 9.1271 5.3369 35.0208 12.2117 5.3861 16.6202 0.0440 127.4031 36.0450 52.1637 19.4921 49.2532 52.3797 5.6563 2.3277 1.7632 10.1244 2.4034 7.9649 0.8590 10.9118 11.2744 1.1658 15.4428 0.7564 2.3553 33.0699 5.2469 19.6393 25.5353 20.9473 25.8620 6.8202 2.2105 6.4140 16.0731 3.6033 18.5562 17.7900 7.2418 12.8765 9.0711 29.4887 21.0760 93.1484 60.4112 21.2010 32.0994 24.7080 3.6408 21.6781 74.7943 48.7765 27.1248 20.6040 3.1810 14.7352 6.2949 12.2353 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.10 0.02 0.14 0.03 -0.08 -0.09 -0.01 0.12 0.06 0.01 -0.02 0.02 0.04 -0.08 -0.12 -0.01 0.14 0.04 0.01 0.01 -0.03 0.01 -0.12 0.16 0.01 0.07 -0.06 0.04 -0.12 -0.06 0.01 0.04 -0.05 -0.03 0.01 0.04 0.06 0.04 -0.14 -0.02 -0.03 0.04 0.08 0.00 -0.14 0.03 -0.03 -0.05 0.05 -0.01 -0.23 0.06 -0.20 -0.14 -0.03 0.20 0.15 -0.02 0.23 -0.06 0.00 0.07 0.06 0.02 0.09 -0.12 0.06 -0.24 0.15 -0.04 -0.08 0.27 0.00 -0.11 0.17 0.00 0.13 -0.16 0.05 -0.19 0.03 0.05 -0.18 -0.16 0.03 -0.08 -0.09 0.10 0.06 -0.20 -0.06 -0.05 0.11 0.12 0.00 -0.21 0.04 -0.06 -0.04 0.09 -0.01 0.02 0.01 -0.14 -0.13 -0.01 -0.06 -0.08 0.01 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