Gaussian 09 GINC-KIMIK2063 CBGUSER 000229706 EM64L-G09RevD.01 14-Dec-2017 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 235.6015999999999 0 1 AuxInfo=1/0/N:10,7,8,9,16,17,14,15,5,6,12,13,11,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s9;s2s3;s11;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32464.inp" -scrdir="/scratch/" chk=000229706.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229706 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 35 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 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 R35 R36 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 13 6 11 11 5 6 7 8 9 18 19 20 21 22 23 24 25 26 27 10 28 29 30 31 32 12 13 14 15 16 33 17 34 17 35 36 1.7191 1.4691 1.3673 1.2109 1.5472 1.5484 1.5383 1.5395 1.5339 1.1117 1.1057 1.1025 1.1018 1.0954 1.0948 1.0961 1.0942 1.0978 1.0944 1.528 1.1091 1.1069 1.0967 1.0956 1.0954 1.4875 1.4004 1.4052 1.3985 1.3958 1.0935 1.3971 1.0902 1.4006 1.0897 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 6 5 5 5 6 6 7 4 4 4 9 9 18 2 2 2 4 4 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 10 10 28 9 9 9 30 30 31 2 2 3 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 2 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 17 17 17 11 6 7 8 7 8 8 9 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 3 12 12 13 14 14 12 15 15 16 33 33 17 34 34 17 35 35 16 36 36 116.8794 110.8081 111.3657 108.7778 107.3811 108.8558 109.6125 114.6132 108.1889 109.1877 108.827 109.6437 106.0214 105.2148 108.7402 106.5268 113.0936 113.1141 109.7586 111.9985 111.9343 110.7529 107.7099 107.0029 107.1818 111.6533 110.6955 111.858 107.6914 107.3873 107.3391 111.3792 109.6718 110.2867 109.3174 109.7213 106.3319 111.4482 111.7005 111.1796 107.339 107.4577 107.4926 122.4414 110.245 127.2919 122.9183 118.0716 118.9979 120.0732 118.6238 121.2979 120.1171 119.359 120.5227 119.0476 120.2899 120.6625 120.1551 119.881 119.9635 120.3798 119.7066 119.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 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 18 18 18 19 19 19 5 5 5 28 28 28 29 29 29 2 2 3 3 11 11 14 14 11 11 13 13 1 1 12 12 12 12 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 20 21 3 12 9 18 19 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 1 15 1 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 -165.6846 -44.2511 73.9804 4.3437 -177.2364 -59.2797 62.3316 177.2888 60.1807 -178.2079 -63.2508 -178.9088 -57.2974 57.6597 -51.962 -170.5118 63.9259 -173.7881 67.6621 -57.9001 67.6203 -50.9295 -176.4918 -60.7283 178.1824 58.6351 60.749 -60.3402 -179.8876 178.8513 57.762 -61.7853 -56.6917 63.2749 -177.0681 -177.529 -57.5624 62.0945 65.2901 -174.7433 -55.0863 -179.5042 59.3501 -57.4274 59.2339 -61.9118 -178.6893 -56.3173 -177.463 65.7595 -59.4896 60.5743 -179.3503 61.8629 -178.0732 -57.9978 178.1073 -61.8288 58.2466 43.5605 -137.7248 -138.1158 40.599 0.1136 179.2828 -178.5898 0.5794 -179.5488 0.0692 -0.7823 178.8357 179.1799 -0.7866 -0.001 -179.9675 0.4141 -179.813 -179.1994 0.5734 -0.38 179.8103 179.5864 -0.2233 0.1751 179.9843 -179.5976 0.2116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9478 LenP2D= 30196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.43D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00215 0.00253 0.00304 0.00389 0.00445 0.00534 0.00614 0.01772 0.02004 0.02083 0.02087 0.02108 0.02113 0.02119 0.02123 0.02273 0.02518 0.03323 0.03634 0.04542 0.04701 0.04830 0.04901 0.05226 0.05317 0.05412 0.05446 0.05482 0.05515 0.05535 0.05569 0.05646 0.05786 0.08221 0.09019 0.11304 0.12101 0.12691 0.13613 0.14611 0.15058 0.15729 0.15913 0.15961 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16010 0.16058 0.16069 0.16178 0.21323 0.21870 0.22057 0.22335 0.22641 0.23591 0.24836 0.25145 0.25446 0.25743 0.27499 0.28046 0.28290 0.28703 0.28911 0.29226 0.30032 0.32398 0.32758 0.32964 0.33066 0.33290 0.33419 0.33582 0.33995 0.34054 0.34120 0.34163 0.34182 0.34204 0.34295 0.34317 0.34380 0.34434 0.34720 0.34791 0.34891 0.35898 0.38812 0.41593 0.44187 0.45635 0.45702 0.47977 0.49132 0.50179 0.93442 RFO step: Lambda=-4.16736423D-08. 1 2 3 0.00200202 0.00000278 0.00000000 0.00000155 0.00000009 0.00000009 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 R35 R36 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 A63 A64 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 3.44698 2.82827 2.61357 2.37821 2.95040 2.91378 2.93607 2.93277 2.92224 2.09206 2.09851 2.08958 2.08868 2.08899 2.09112 2.08902 2.08980 2.08669 2.09167 2.91939 2.09303 2.09386 2.09071 2.09126 2.08923 2.83797 2.68262 2.69342 2.66741 2.65724 2.06873 2.66614 2.06678 2.67234 2.06819 2.06935 2.02604 1.95031 1.93912 1.89564 1.86106 1.91040 1.90681 2.04114 1.88721 1.87643 1.89240 1.89746 1.86150 1.89632 1.89036 1.87715 1.94685 1.96048 1.89025 1.95818 1.94031 1.91902 1.88150 1.88192 1.88016 1.92651 1.93505 1.94055 1.88800 1.88291 1.88904 1.94920 1.91715 1.92623 1.89819 1.90561 1.86534 1.93297 1.93781 1.94658 1.87911 1.88185 1.88291 2.15018 1.98510 2.14689 2.23033 2.00456 2.04821 2.15340 2.01020 2.11874 2.12644 2.04202 2.11472 2.09376 2.08367 2.10574 2.08670 2.09443 2.10205 2.09217 2.08533 2.10564 -2.93565 -0.81804 1.22132 0.03675 3.13108 -0.98230 1.15842 -3.12101 1.09395 -3.04852 -1.04476 -3.09148 -0.95076 1.05299 -0.99764 -3.08023 1.07690 -3.11961 1.08098 -1.04507 1.10292 -0.97967 -3.10572 -1.11353 3.06121 0.98069 1.01552 -1.09292 3.10974 3.07853 0.97009 -1.11043 -1.03786 1.05393 -3.12686 3.11171 -1.07968 1.02271 1.07984 -3.11155 -1.00916 -3.12257 1.05302 -0.99934 1.02258 -1.08502 -3.13738 -0.99477 -3.10236 1.12846 -1.04221 1.04448 -3.13814 1.07640 -3.12009 -1.01953 3.10588 -1.09061 1.00996 0.44582 -2.71040 -2.74293 0.38403 0.05152 -3.13645 -3.07513 0.02009 3.12813 -0.01706 -0.02648 3.11151 3.09990 -0.03445 0.00109 -3.13325 0.01145 -3.13182 -3.12639 0.01352 -0.01692 3.13578 3.11734 -0.01315 0.01074 3.14109 -3.12917 0.00118 0.00000 0.00002 0.00000 -0.00006 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00001 -0.00004 -0.00405 -0.00427 -0.00439 -0.00016 -0.00040 0.00000 0.00006 0.00004 0.00008 0.00014 0.00012 0.00006 0.00012 0.00010 -0.00022 0.00018 0.00019 -0.00018 0.00021 0.00023 -0.00026 0.00013 0.00014 0.00116 0.00116 0.00120 0.00121 0.00120 0.00125 0.00123 0.00122 0.00127 0.00096 0.00093 0.00098 0.00097 0.00094 0.00099 0.00086 0.00082 0.00087 -0.00083 -0.00080 -0.00084 -0.00090 -0.00087 -0.00091 -0.00086 -0.00083 -0.00087 -0.00066 -0.00072 -0.00067 -0.00064 -0.00070 -0.00065 -0.00061 -0.00067 -0.00062 0.00185 0.00189 0.00161 0.00165 -0.00008 -0.00003 -0.00012 -0.00006 -0.00004 -0.00014 -0.00001 -0.00011 0.00011 0.00010 0.00007 0.00006 0.00008 0.00010 0.00019 0.00021 0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00006 -0.00010 -0.00008 3.44682 2.82837 2.61371 2.37814 2.95038 2.91372 2.93609 2.93280 2.92224 2.09206 2.09851 2.08959 2.08868 2.08895 2.09112 2.08900 2.08979 2.08668 2.09164 2.91944 2.09300 2.09386 2.09070 2.09125 2.08920 2.83777 2.68257 2.69341 2.66742 2.65726 2.06872 2.66616 2.06676 2.67231 2.06819 2.06936 2.02584 1.95034 1.93902 1.89561 1.86116 1.91035 1.90686 2.04120 1.88724 1.87640 1.89239 1.89741 1.86149 1.89621 1.89010 1.87743 1.94685 1.96068 1.89013 1.95807 1.94039 1.91902 1.88152 1.88200 1.88009 1.92647 1.93502 1.94057 1.88800 1.88291 1.88908 1.94908 1.91722 1.92622 1.89819 1.90567 1.86534 1.93285 1.93780 1.94663 1.87913 1.88189 1.88293 2.15006 1.98504 2.14705 2.23010 2.00474 2.04826 2.15324 2.01032 2.11878 2.12638 2.04209 2.11471 2.09368 2.08374 2.10575 2.08672 2.09445 2.10201 2.09222 2.08532 2.10559 -2.93970 -0.82231 1.21693 0.03658 3.13069 -0.98230 1.15847 -3.12097 1.09403 -3.04838 -1.04464 -3.09142 -0.95065 1.05309 -0.99786 -3.08006 1.07709 -3.11979 1.08119 -1.04484 1.10266 -0.97954 -3.10558 -1.11237 3.06237 0.98189 1.01673 -1.09172 3.11099 3.07976 0.97131 -1.10917 -1.03690 1.05486 -3.12588 3.11268 -1.07875 1.02370 1.08070 -3.11073 -1.00829 -3.12339 1.05223 -1.00018 1.02168 -1.08588 -3.13829 -0.99562 -3.10319 1.12759 -1.04287 1.04377 -3.13881 1.07576 -3.12079 -1.02018 3.10527 -1.09128 1.00933 0.44768 -2.70851 -2.74132 0.38568 0.05144 -3.13647 -3.07525 0.02003 3.12809 -0.01720 -0.02649 3.11140 3.10001 -0.03434 0.00116 -3.13319 0.01153 -3.13171 -3.12621 0.01374 -0.01691 3.13577 3.11735 -0.01315 0.01066 3.14103 -3.12927 0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.008159 0.002002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.856765e-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 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 13 6 11 11 5 6 7 8 9 18 19 20 21 22 23 24 25 26 27 10 28 29 30 31 32 12 13 14 15 16 33 17 34 17 35 36 1.8241 1.4967 1.383 1.2585 1.5613 1.5419 1.5537 1.552 1.5464 1.1071 1.1105 1.1058 1.1053 1.1054 1.1066 1.1055 1.1059 1.1042 1.1069 1.5449 1.1076 1.108 1.1064 1.1066 1.1056 1.5018 1.4196 1.4253 1.4115 1.4062 1.0947 1.4109 1.0937 1.4141 1.0944 1.0951 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 6 5 5 5 6 6 7 4 4 4 9 9 18 2 2 2 4 4 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 5 10 10 28 9 9 9 30 30 31 2 2 3 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 2 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 17 17 17 11 6 7 8 7 8 8 9 18 19 18 19 19 4 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 3 12 12 13 14 14 12 15 15 16 33 33 17 34 34 17 35 35 16 36 36 116.0838 111.7444 111.1032 108.6122 106.6307 109.458 109.2524 116.9485 108.1293 107.5116 108.4264 108.7164 106.6559 108.6509 108.3094 107.5527 111.5464 112.3271 108.3032 112.1952 111.1716 109.9517 107.8021 107.8261 107.7255 110.3807 110.8701 111.1855 108.1742 107.883 108.2338 111.6809 109.8443 110.3646 108.7585 109.1836 106.876 110.7511 111.0283 111.5309 107.6652 107.8219 107.883 123.1961 113.7376 123.0078 127.7884 114.8529 117.3538 123.3805 115.1761 121.3948 121.8362 116.9989 121.1645 119.9636 119.3853 120.6498 119.5592 120.0021 120.4386 119.8724 119.4804 120.6441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 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 18 18 18 19 19 19 5 5 5 28 28 28 29 29 29 2 2 3 3 11 11 14 14 11 11 13 13 1 1 12 12 12 12 33 33 13 13 34 34 14 14 35 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 20 21 3 12 9 18 19 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 28 29 10 28 29 10 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 1 15 1 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 -168.2006 -46.8705 69.9767 2.1055 179.3978 -56.2819 66.3724 -178.8209 62.6785 -174.6673 -59.8605 -177.1288 -54.4746 60.3321 -57.1608 -176.4844 61.7019 -178.7407 61.9357 -59.878 63.1927 -56.1309 -177.9446 -63.8007 175.3944 56.1892 58.1853 -62.6197 178.1752 176.387 55.582 -63.6231 -59.4651 60.3858 -179.1558 178.2879 -61.8612 58.5972 61.8702 -178.2788 -57.8205 -178.9099 60.3338 -57.2578 58.5895 -62.1668 -179.7585 -56.996 -177.7523 64.6561 -59.7141 59.8446 -179.8019 61.6732 -178.7681 -58.4145 177.954 -62.4873 57.8663 25.5436 -155.2947 -157.1582 22.0034 2.9518 -179.7052 -176.1918 1.1512 179.2288 -0.9775 -1.5171 178.2766 177.6111 -1.9736 0.0625 -179.5222 0.656 -179.44 -179.1292 0.7748 -0.9692 179.6672 178.6102 -0.7534 0.6153 179.9714 -179.2882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 235.6015999999999 AuxInfo=1/0/N:10,7,8,9,16,17,14,15,5,6,12,13,11,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s9;s2s3;s11;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.777404 0.000000 4.121002 2.260985 0.000000 4.366824 2.397813 4.166317 0.000000 3.631898 2.782550 4.909998 1.547196 0.000000 3.881340 1.469055 2.697948 1.548376 2.548203 0.000000 5.660505 3.745778 5.110010 1.538285 2.548394 2.487334 0.000000 5.062654 2.910566 4.591968 1.539511 2.509460 2.511644 2.515199 0.000000 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5.300777 5.329085 5.039833 6.213068 2.529548 3.102249 0.000000 5.101258 5.393644 7.383184 4.292352 2.820833 5.161593 4.705781 5.205304 2.199599 1.106647 6.599092 7.192624 6.758315 8.613999 7.841451 9.495061 9.151561 3.137730 2.568479 6.194925 5.020191 4.562324 5.810045 4.499244 5.058775 5.382831 6.224687 3.100719 2.545852 1.786551 0.000000 4.978437 5.385097 7.001351 4.839806 3.526794 5.218545 5.256189 6.052010 2.205127 1.105570 6.342604 6.921952 6.536381 8.293311 7.611071 9.172667 8.870850 3.787408 3.785879 6.280279 4.741233 4.801692 6.316737 5.364437 6.191626 6.181817 6.987342 2.519727 2.523057 1.787465 1.788393 0.000000 5.013742 3.891348 2.445210 6.171357 6.826966 4.866159 7.268509 6.235711 7.267044 8.257818 2.582738 2.155591 3.409997 1.094726 3.904858 2.183782 3.438803 6.352780 7.815056 4.638662 5.176050 7.507074 7.178178 8.225104 7.303402 5.686070 6.101728 6.491147 7.916353 7.888276 9.106946 8.760743 0.000000 2.812434 5.050781 5.843643 7.073385 6.649682 6.526008 8.593500 7.051352 7.015663 7.068898 4.786606 3.451038 2.168778 3.904084 1.093691 3.440858 2.181729 5.628688 7.377695 7.093818 6.860550 8.889247 9.079899 9.165343 7.712099 6.084113 7.618622 6.509327 8.080773 6.133284 7.783135 7.595631 4.998163 0.000000 5.733471 5.783704 4.863842 8.169405 8.555696 7.035049 9.448218 8.051325 9.018495 9.721675 4.637849 3.460934 3.914677 2.171200 3.439713 1.094440 2.183064 7.837165 9.485520 6.966490 7.384827 9.744525 9.457676 10.316697 9.021856 7.261091 8.036280 8.260446 9.833974 9.111604 10.567098 10.219615 2.519981 4.351266 0.000000 4.908797 6.212337 6.151647 8.521356 8.475440 7.676413 9.985217 8.373302 8.909846 9.228722 5.445658 3.950701 3.432679 3.434507 2.170324 2.185763 1.095054 7.542585 9.296556 7.935079 8.042413 10.307319 10.241196 10.699601 9.180175 7.410678 8.654889 8.261545 9.893963 8.394400 10.009976 9.731172 4.354484 2.507378 2.526755 0.000000 0.6782204 0.2462752 0.2031333 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9344 LenP2D= 29596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.00D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1153.94864879199 -1153.97123360666 -0.022584814669 -1154.22681015837 -0.255576551715 -1153.17329760616 1.053512552209 -1154.26563523787 -1.092337631706 -1154.37942728445 -0.113792046577 -1154.38239615614 -0.002968871688 -1154.38262778529 -0.000231629157 -1154.38264822463 -0.000020439339 -1154.38287966329 -0.000231438656 -1154.38287866347 0.000000999822 -1154.38288023995 -0.000001576483 -1154.38288025054 -0.000000010594 -1154.38288035179 -0.000000101248 -1154.38288035557 -0.000000003777 -1154.38288035574 -0.000000000171 -1154.38288035576 -0.000000000025 -1154.38288036 17 1.150468387142e+03 -5.471170606168e+03 1.786011512917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81352178e-01 2.72991283e-01 -6.83862513e-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 34 35 36 17 8 8 6 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 1 1 -0.031493565 0.036126804 0.011573301 -0.002939074 0.002622782 -0.010806718 0.009857861 -0.050677880 0.044771264 -0.000903263 -0.006352781 0.002348464 0.005724906 0.001029982 -0.001017016 -0.005576999 0.004327142 -0.006129737 -0.002702462 0.000994351 0.000360762 0.004681848 -0.000266243 -0.000785634 -0.000148210 -0.001398316 0.002683706 -0.000284589 0.003597131 0.003232781 0.000175932 0.036671255 -0.033426564 0.000221262 -0.009107407 0.002495172 0.021060807 -0.012223478 -0.008044011 0.001796514 -0.007961944 0.002860204 0.001191926 0.006702551 -0.001354574 0.009627049 -0.006589722 -0.002572005 0.009260141 0.004516688 -0.003989127 -0.003483885 -0.000322002 0.001566330 -0.003376261 -0.000743747 -0.000725029 -0.002859961 -0.001847764 0.000709064 -0.003621879 -0.002079718 0.002399400 -0.001113776 0.001862680 0.005899935 0.000976992 -0.007622971 0.000913427 -0.003879291 0.001775690 -0.005061064 -0.005618253 0.003060015 -0.004274770 0.004176014 0.001991750 -0.001531846 -0.000987890 -0.008278680 0.001812211 -0.000877136 0.001157542 -0.000919768 -0.000808263 0.001136064 -0.000189200 0.005373741 0.000911948 -0.002434853 -0.005131673 0.000735081 -0.005016341 -0.001339699 0.004514507 0.005401412 -0.001171166 -0.000707169 0.000846902 -0.000799987 0.002476987 0.000234485 0.002851209 -0.001804697 -0.000925527 0.002141076 0.001773568 -0.000905037 0.050677880 0.010362951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1154.39923958562 -1154.39927732283 -0.000037737208 -1154.39927709056 0.000000232266 -1154.39930714239 -0.000030051830 -1154.39930687990 0.000000262497 -1154.39930731409 -0.000000434190 -1154.39930759576 -0.000000281670 -1154.39930764838 -0.000000052627 -1154.39930764896 -0.000000000579 -1154.39930764904 -0.000000000080 -1154.39930764905 -0.000000000005 -1154.39930765 11 1.149518404608e+03 -5.386802374296e+03 1.744456716534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V -100.708850 -18.806652 -18.759693 -10.034139 -9.984992 -9.948530 -9.947683 -9.932696 -9.931669 -9.928511 -9.925920 -9.916230 -9.885363 -9.884683 -9.881156 -9.877834 -9.875992 -9.187863 -7.013877 -7.000115 -6.999087 -1.010299 -0.930228 -0.821230 -0.769826 -0.751715 -0.714984 -0.687987 -0.681470 -0.642404 -0.616356 -0.601112 -0.583610 -0.563092 -0.525076 -0.523392 -0.483507 -0.475301 -0.450372 -0.437748 -0.428998 -0.414507 -0.406683 -0.399610 -0.394997 -0.392829 -0.385584 -0.371439 -0.359831 -0.345120 -0.342160 -0.340729 -0.335236 -0.328977 -0.323235 -0.317550 -0.313031 -0.301218 -0.298087 -0.292054 -0.276190 -0.267926 -0.266158 -0.264960 -0.252381 -0.250960 -0.232570 -0.229546 -0.091433 -0.058260 -0.026510 -0.011207 0.052891 0.074462 0.086876 0.095453 0.105510 0.109511 0.112665 0.121287 0.123514 0.127422 0.134266 0.140427 0.146578 0.149894 0.153190 0.159701 0.169744 0.176777 0.179866 0.182995 0.185080 0.189705 0.199264 0.200447 0.202775 0.213274 0.228857 0.232804 0.237262 0.241213 0.243155 0.249948 0.253501 0.263263 0.268481 0.272499 0.281437 0.282894 0.296310 0.304833 0.310809 0.322040 0.327670 0.332250 0.340588 0.350290 0.351452 0.356352 0.370125 0.372882 0.374932 0.379631 0.385288 0.389614 0.391435 0.403742 0.413210 0.418321 0.427114 0.433400 0.440513 0.449100 0.473130 0.477186 0.494530 0.504097 0.520197 0.527054 0.539691 0.550792 0.562812 0.578740 0.586238 0.601611 0.613648 0.632330 0.666474 0.678495 0.695383 0.703700 0.724857 0.737247 0.742610 0.792698 0.805700 0.861029 0.868984 0.879211 0.901469 0.909770 0.924128 0.948474 0.963224 0.971421 0.978137 0.988361 0.999156 1.041009 1.053927 1.055108 1.063826 1.075588 1.093069 1.102654 1.112307 1.113588 1.141284 1.152624 1.159957 1.177220 1.198740 1.216259 1.225300 1.256184 1.275678 1.282701 1.303724 1.338996 1.349543 1.445919 1.453816 1.661057 1.785036 5.882999 5.914945 5.979061 8.840053 22.257359 22.477135 22.482595 22.546899 22.562371 22.570051 22.616185 22.646743 22.651443 22.655854 22.658700 22.680491 22.698250 22.755065 41.511538 41.558889 217.745459 137.016831 29.115195 29.117121 15.956111 15.956032 15.957929 15.953661 15.955884 15.954733 15.954363 15.955612 15.960073 15.956369 15.958539 15.957433 15.956343 15.957621 21.398128 20.478707 20.497212 20.498064 2.481466 2.804228 1.851267 2.312307 1.392821 1.649902 1.388295 1.987959 1.647828 1.325307 1.374164 1.623311 1.564684 1.408889 1.615650 1.516555 1.367079 1.473175 1.313547 1.299852 1.299500 1.410886 1.710671 1.461343 1.320623 1.231947 1.169507 1.125939 1.207409 1.517385 1.156310 1.116606 1.538922 1.321245 1.586755 1.336518 1.269681 1.731369 1.279209 1.497450 1.297322 1.506528 2.009263 2.248550 1.416829 1.710155 2.371034 1.818484 1.484339 2.639446 2.007640 2.179630 1.125574 1.819136 1.100907 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97484 1.00979 1.09278 0.92359 1.79114 1.79416 1.80203 0.22797 0.22795 0.22772 0.77751 0.81447 0.91023 0.73374 0.78948 0.96425 1.13240 0.85925 0.95064 0.90423 0.98003 1.22238 1.21429 0.16284 0.41602 0.42383 1.13253 0.85916 0.97479 0.86354 1.30624 1.03569 1.03291 0.45237 0.28990 0.30938 1.17439 0.81400 0.72563 0.49566 0.84550 0.86734 0.85142 -0.02760 0.01586 -0.05293 1.17432 0.81416 0.72265 0.64586 0.92653 0.85082 0.87499 0.17696 0.05356 0.11774 1.17446 0.81403 0.74742 0.65371 0.72325 0.91599 0.93170 0.02659 0.18414 0.15489 1.17426 0.81426 0.72261 0.71911 0.87827 0.90813 0.91725 0.17153 0.21569 0.22572 1.17426 0.81425 0.72377 0.71194 0.92515 0.90911 0.86852 0.23315 0.21857 0.15026 1.17429 0.81427 0.72325 0.61781 0.91729 0.85911 0.87966 0.20551 0.06597 0.14541 1.17426 0.81435 0.72440 0.69122 0.91683 0.86654 0.91479 0.22846 0.13853 0.22507 1.17457 0.81387 0.80207 0.23094 0.85217 0.81405 0.79295 0.05183 0.13162 0.12162 1.17433 0.81387 0.75118 0.46907 0.90359 0.88372 0.82417 -0.04811 -0.23608 0.14020 1.17451 0.81381 0.74239 0.74721 0.82614 0.86356 0.83351 0.04183 0.01024 0.21144 1.17442 0.81399 0.75741 0.56048 0.90286 0.92150 0.77612 0.01912 0.20414 0.20416 1.17439 0.81408 0.75540 0.50903 0.89190 0.92458 0.79825 -0.05042 0.18551 0.21540 1.17440 0.81416 0.75513 0.52272 0.93264 0.89354 0.78572 0.10689 0.05346 0.19193 1.17444 0.81415 0.76019 0.52287 0.93099 0.88993 0.77514 0.11532 0.02762 0.20194 0.51142 0.27028 0.51330 0.30454 0.51150 0.25500 0.51450 0.24878 0.51171 0.27127 0.51052 0.27755 0.50999 0.26991 0.51081 0.27934 0.50930 0.25181 0.51103 0.28541 0.51613 0.26807 0.51612 0.28211 0.51035 0.27658 0.51097 0.28240 0.51143 0.27375 0.50917 0.21437 0.51096 0.23000 0.51438 0.24537 0.51435 0.24608 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 34 35 36 Cl O O C 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 H H -0.029470 -0.265915 -0.256519 0.290733 -0.357588 -0.326179 -0.746821 -0.728980 -0.402554 -0.694447 0.214308 0.324062 -0.264632 -0.334189 -0.218111 -0.230592 -0.212578 0.218293 0.182159 0.233497 0.236727 0.217016 0.211933 0.220105 0.209854 0.238892 0.203564 0.215805 0.201769 0.213076 0.206635 0.214827 0.276460 0.259042 0.240247 0.239569 0.00000 3.53806574e-01 1.39122397e-01 -5.13829804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8993 0.3536 -1.3060 1.6246 -88.0601 -110.9441 -114.2281 3.5199 -3.9399 1.7701 16.3507 -6.5333 -9.8174 3.5199 -3.9399 1.7701 122.8265 -42.4160 46.7840 22.6741 -16.1299 -0.3369 4.0285 -3.3984 4.2523 -7.4651 -4843.4660 -1662.9339 -603.6605 -8.0020 -19.5098 19.8614 67.0731 29.8806 71.0100 -1119.7025 -1001.4376 -391.0843 -31.4458 -9.0760 7.6443 0 -1154.3993076 9.341E-9 1.54E-5 12.1563375,-4.857373,-7.2989645,2.6169255,-2.9292381,1.3160477 C01 [X(C14H19Cl1O2)] 0.3538066 0.1391224 -0.5138298 @ -0.000008483 -0.000004792 0.000009247 0.000028214 -0.000033647 -0.000047510 -0.000003448 0.000049566 -0.000034594 0.000015501 -0.000010279 0.000013147 -0.000000392 -0.000006025 -0.000004092 -0.000037540 0.000039453 0.000009433 -0.000011607 0.000004666 0.000000091 0.000009293 -0.000004603 -0.000005284 0.000001610 -0.000014554 0.000008328 -0.000008890 0.000013962 -0.000000871 0.000017885 -0.000014759 0.000040035 -0.000045943 -0.000007945 0.000031430 0.000015939 0.000002178 -0.000000401 0.000003765 -0.000010631 -0.000004383 -0.000028630 0.000054998 -0.000014665 0.000007107 0.000017476 -0.000007281 0.000012713 -0.000015629 0.000018429 -0.000002507 0.000000568 0.000005197 -0.000002442 -0.000004453 -0.000001309 0.000013244 -0.000002474 -0.000016975 -0.000000225 -0.000020261 0.000009675 0.000001723 -0.000004381 -0.000002187 0.000000673 -0.000006302 -0.000002610 0.000003023 -0.000008521 -0.000003002 0.000002765 -0.000000881 -0.000001857 0.000006970 -0.000001749 -0.000004147 0.000006040 0.000001885 -0.000004628 -0.000007054 -0.000003413 -0.000000511 0.000001203 -0.000012779 -0.000001163 -0.000002519 -0.000008222 0.000003033 -0.000003214 -0.000003683 -0.000000126 -0.000008420 -0.000004957 -0.000002090 0.000007078 0.000006149 0.000002442 0.000002840 -0.000002032 0.000005259 0.000008198 0.000012190 0.000001598 0.000005530 0.000003880 0.000002341 235.6015999999999 AuxInfo=1/0/N:10,7,8,9,16,17,14,15,5,6,12,13,11,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s9;s2s3;s11;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000229706 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:10,7,8,9,16,17,14,15,5,6,12,13,11,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s9;s2s3;s11;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25214.inp" -scrdir="/scratch/" chk=000229706-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229706 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 35 16 16 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 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| 0.000398 0.000081 0.101014 0.028764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.566031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.4279919053 216 496 216 68 68 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 36 36 36 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 0 0 0 235.6015999999999 AuxInfo=1/0/N:10,7,8,9,16,17,14,15,5,6,12,13,11,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s9;s2s3;s11;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962642 0.000000 4.560763 2.324334 0.000000 4.567605 2.468494 4.240662 0.000000 3.923033 2.939061 5.043905 1.561284 0.000000 4.230849 1.496655 2.745957 1.541906 2.568807 0.000000 6.037612 3.811240 5.108332 1.553703 2.568734 2.482490 0.000000 4.882484 2.952883 4.741096 1.551957 2.528410 2.525929 2.532332 0.000000 4.209578 3.562264 5.321345 2.649005 1.546385 3.128451 3.182438 3.964406 0.000000 4.353660 4.684375 6.543957 3.996484 2.557945 4.559549 4.574020 5.077655 1.544874 0.000000 3.360976 1.383042 1.258493 3.738852 4.290189 2.443977 4.917605 4.133598 4.704064 5.781055 0.000000 2.862127 2.416689 2.428647 4.867579 5.132449 3.793672 6.209894 5.032701 5.568371 6.358949 1.501788 0.000000 1.824062 2.978893 3.728420 5.226769 5.089285 4.462773 6.695509 5.352440 5.496528 5.957633 2.623588 1.419581 0.000000 4.152711 3.648714 2.831862 6.057246 6.489339 4.876983 7.313715 6.095977 6.937839 7.768126 2.467000 1.425296 2.430235 0.000000 2.740478 4.368225 4.880283 6.580791 6.376485 5.859527 8.073676 6.570071 6.781943 7.068997 3.895711 2.468870 1.411534 2.810568 0.000000 4.639477 4.850461 4.230200 7.257931 7.544786 6.179680 8.592053 7.187245 7.999902 8.657691 3.790725 2.474493 2.820270 1.406151 2.444951 0.000000 4.076218 5.139031 5.082891 7.481649 7.494568 6.593644 8.926131 7.391005 7.932021 8.350817 4.350953 2.855713 2.443816 2.437007 1.410860 1.414143 0.000000 2.954456 2.615915 4.899930 2.176896 1.107072 2.843544 3.510264 2.690179 2.167756 2.771053 3.929006 4.480078 4.219073 5.867872 5.427852 6.794059 6.605454 0.000000 4.708482 3.945498 6.078512 2.171212 1.110483 3.505690 2.776198 2.731025 2.174061 2.764092 5.320814 6.112141 5.980541 7.460826 7.197647 8.471360 8.354007 1.778629 0.000000 5.066822 2.121903 2.526722 2.202839 3.538498 1.105759 2.749231 2.756403 4.172061 5.638334 2.622024 4.049992 4.973203 4.874251 6.314885 6.233052 6.850982 3.827473 4.352699 0.000000 4.486096 2.111726 2.852469 2.212233 2.862730 1.105280 2.743172 3.510169 2.834543 4.293128 2.775141 4.146516 4.805945 5.220624 6.210005 6.536134 6.957371 3.276330 3.854386 1.792200 0.000000 6.255361 4.117900 5.188632 2.221181 2.875958 2.730681 1.105446 3.514695 2.910698 4.327920 5.117850 6.464118 6.965102 7.578640 8.369356 8.885954 9.235114 3.891600 3.208364 3.093758 2.525398 0.000000 6.689193 4.140611 5.051288 2.209158 3.537006 2.753115 1.106572 2.753000 4.217382 5.652595 5.062378 6.424365 7.095872 7.370506 8.461120 8.689282 9.173543 4.356982 3.768591 2.556085 3.121598 1.787312 0.000000 6.562219 4.642995 6.146575 2.192759 2.780694 3.458136 1.105461 2.800031 3.478801 4.632580 5.850363 7.050992 7.397058 8.204332 8.738856 9.431359 9.667900 3.765949 2.528698 3.774664 3.758046 1.786687 1.786451 0.000000 5.507334 3.957258 5.837940 2.197029 2.763413 3.493881 2.791391 1.105875 4.245460 5.169316 5.195744 6.018476 6.185837 7.113608 7.345234 8.141153 8.240388 3.016416 2.499712 3.774767 4.371591 3.826606 3.104054 2.603925 0.000000 4.128544 2.617351 4.553582 2.202024 2.777847 2.794618 3.504510 1.104227 4.229601 5.173678 3.729268 4.340328 4.512741 5.404646 5.636681 6.372554 6.468929 2.474528 3.103619 3.115132 3.825121 4.382177 3.773660 3.817098 1.789984 0.000000 5.652911 3.345743 4.650500 2.208011 3.508853 2.773869 2.770711 1.106866 4.829537 6.064381 4.277959 5.269654 5.824149 6.137005 7.020099 7.277629 7.665085 3.726020 3.746526 2.542831 3.793892 3.784584 2.528784 3.150032 1.788817 1.791460 0.000000 3.792305 3.076651 4.541775 2.916090 2.186523 2.807456 3.586826 4.295827 1.107583 2.171146 3.994169 4.861897 4.885791 6.187129 6.189222 7.265834 7.266985 2.515968 3.094165 3.855512 2.266079 3.205470 4.476684 4.155909 4.816845 4.440819 5.050027 0.000000 5.284856 4.256414 5.773606 2.901598 2.193525 3.456446 2.849320 4.322279 1.108025 2.176995 5.356948 6.392614 6.471495 7.707741 7.794339 8.851588 8.889486 3.093754 2.546814 4.355164 3.011116 2.288924 3.882491 3.066635 4.518170 4.825660 5.060348 1.779604 0.000000 3.529011 4.512384 6.453106 4.297877 2.815429 4.742404 5.181138 5.181885 2.195865 1.106359 5.539370 5.864869 5.253245 7.275038 6.243309 8.028463 7.578707 2.571547 3.117565 5.844893 4.600718 5.078010 6.217138 5.300777 5.329085 5.039833 6.213067 2.529548 3.102249 0.000000 5.101258 5.393643 7.383184 4.292352 2.820832 5.161593 4.705780 5.205304 2.199598 1.106647 6.599091 7.192624 6.758315 8.613998 7.841451 9.495061 9.151560 3.137729 2.568478 6.194925 5.020190 4.562323 5.810045 4.499244 5.058775 5.382830 6.224686 3.100718 2.545852 1.786551 0.000000 4.978438 5.385097 7.001351 4.839805 3.526794 5.218545 5.256188 6.052009 2.205126 1.105570 6.342603 6.921952 6.536381 8.293310 7.611072 9.172666 8.870850 3.787407 3.785879 6.280279 4.741233 4.801691 6.316737 5.364437 6.191626 6.181816 6.987341 2.519727 2.523057 1.787465 1.788393 0.000000 5.013742 3.891348 2.445210 6.171357 6.826966 4.866159 7.268509 6.235711 7.267044 8.257818 2.582738 2.155591 3.409997 1.094726 3.904859 2.183782 3.438803 6.352779 7.815055 4.638662 5.176049 7.507073 7.178178 8.225104 7.303402 5.686069 6.101728 6.491146 7.916352 7.888276 9.106946 8.760742 0.000000 2.812434 5.050782 5.843643 7.073385 6.649682 6.526009 8.593500 7.051352 7.015664 7.068898 4.786606 3.451038 2.168778 3.904083 1.093691 3.440858 2.181729 5.628688 7.377695 7.093818 6.860550 8.889247 9.079900 9.165343 7.712099 6.084113 7.618622 6.509327 8.080773 6.133284 7.783135 7.595631 4.998163 0.000000 5.733470 5.783704 4.863842 8.169405 8.555695 7.035049 9.448218 8.051325 9.018495 9.721674 4.637849 3.460933 3.914676 2.171200 3.439713 1.094440 2.183064 7.837164 9.485519 6.966490 7.384827 9.744525 9.457676 10.316696 9.021856 7.261090 8.036279 8.260446 9.833973 9.111604 10.567097 10.219614 2.519981 4.351265 0.000000 4.908796 6.212337 6.151648 8.521356 8.475440 7.676413 9.985217 8.373302 8.909846 9.228722 5.445658 3.950702 3.432679 3.434507 2.170324 2.185763 1.095055 7.542585 9.296556 7.935079 8.042413 10.307319 10.241197 10.699601 9.180175 7.410678 8.654889 8.261545 9.893963 8.394401 10.009976 9.731172 4.354485 2.507377 2.526755 0.000000 C14H19ClO2 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 0 0 0 235.6015999999999 AuxInfo=1/0/N:10,7,8,9,16,17,14,15,5,6,12,13,11,4,1,3,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.1/rA:36ClOO1CCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s4;s4;s5;s9;s2s3;s11;s1s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6782205 0.2462752 0.2031333 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= 10440 NPrTT= 51773 LenC2= 9344 LenP2D= 29596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.00D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 210 210 210 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1153.98346362245 -1153.92801076665 0.055452855796 -1154.19136874177 -0.263357975115 -1153.44083960896 0.750529132812 -1154.33970683021 -0.898867221257 -1154.39340188416 -0.053695053945 -1154.39902763076 -0.005625746601 -1154.39927167422 -0.000244043463 -1154.39930437230 -0.000032698082 -1154.39930800266 -0.000003630358 -1154.39928101759 0.000026985071 -1154.39928115916 -0.000000141573 -1154.39928110620 0.000000052967 -1154.39928152581 -0.000000419613 -1154.39928158003 -0.000000054223 -1154.39928158267 -0.000000002639 -1154.39928158281 -0.000000000139 -1154.39928158286 -0.000000000045 -1154.39928158 18 1.149518628936e+03 -5.386803151201e+03 1.744457248777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754430. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.23D+02 8.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.07D+02 2.19D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.72D-01 9.40D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.70D-04 1.15D-03. 60 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 2.28D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 2.56D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.12D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.103 4.856 168.472 -6.286 12.715 112.783 354.579 18.212 321.153 -12.359 55.744 191.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2308.800S Fri Jan 5 05:35:27 2018 -100.70884 -18.80665 -18.75969 -10.03413 -9.98498 -9.94854 -9.94767 -9.93268 -9.93166 -9.92850 -9.92590 -9.91623 -9.88535 -9.88469 -9.88116 -9.87783 -9.87600 -9.18786 -7.01387 -7.00011 -6.99908 -1.01030 -0.93023 -0.82122 -0.76982 -0.75171 -0.71498 -0.68799 -0.68146 -0.64240 -0.61635 -0.60112 -0.58360 -0.56308 -0.52508 -0.52339 -0.48350 -0.47530 -0.45036 -0.43775 -0.42900 -0.41451 -0.40668 -0.39961 -0.39499 -0.39282 -0.38558 -0.37143 -0.35982 -0.34511 -0.34215 -0.34073 -0.33524 -0.32897 -0.32323 -0.31755 -0.31303 -0.30122 -0.29808 -0.29205 -0.27619 -0.26793 -0.26616 -0.26495 -0.25238 -0.25096 -0.23257 -0.22954 -0.09143 -0.05826 -0.02650 -0.01120 0.05289 0.07446 0.08688 0.09545 0.10553 0.10952 0.11267 0.12127 0.12352 0.12743 0.13427 0.14043 0.14658 0.14989 0.15318 0.15971 0.16973 0.17674 0.17987 0.18300 0.18506 0.18970 0.19927 0.20044 0.20277 0.21327 0.22885 0.23282 0.23727 0.24121 0.24316 0.24999 0.25357 0.26329 0.26848 0.27256 0.28147 0.28290 0.29632 0.30484 0.31079 0.32201 0.32768 0.33224 0.34056 0.35026 0.35150 0.35634 0.37023 0.37289 0.37493 0.37964 0.38532 0.38959 0.39149 0.40377 0.41322 0.41832 0.42711 0.43341 0.44052 0.44912 0.47312 0.47717 0.49452 0.50407 0.52018 0.52703 0.53969 0.55078 0.56283 0.57874 0.58623 0.60161 0.61365 0.63233 0.66646 0.67847 0.69538 0.70369 0.72485 0.73725 0.74263 0.79270 0.80568 0.86103 0.86898 0.87923 0.90147 0.90976 0.92413 0.94849 0.96323 0.97147 0.97816 0.98839 0.99918 1.04100 1.05391 1.05511 1.06384 1.07563 1.09306 1.10265 1.11231 1.11362 1.14127 1.15262 1.15996 1.17721 1.19874 1.21627 1.22529 1.25618 1.27568 1.28269 1.30372 1.33899 1.34955 1.44591 1.45381 1.66105 1.78503 5.88301 5.91496 5.97905 8.84006 22.25737 22.47714 22.48261 22.54691 22.56238 22.57004 22.61619 22.64676 22.65145 22.65586 22.65871 22.68049 22.69825 22.75508 41.51154 41.55889 217.74547 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 34 35 36 Cl O O C 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 H H -0.029396 -0.265781 -0.256537 0.290730 -0.357354 -0.326752 -0.746668 -0.728888 -0.402579 -0.694505 0.214401 0.324254 -0.264897 -0.334353 -0.218047 -0.230598 -0.212582 0.218285 0.182128 0.233604 0.236806 0.216986 0.211895 0.220061 0.209828 0.238878 0.203546 0.215826 0.201761 0.213089 0.206638 0.214844 0.276522 0.259028 0.240257 0.239572 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 17 Cl O O C C C C C C C C C C C C C C -0.029396 -0.265781 -0.256537 0.290730 0.043059 0.143658 -0.097726 -0.076636 0.015009 -0.059935 0.214401 0.324254 -0.264897 -0.057831 0.040981 0.009659 0.026990 0.00000 -3.63485075e-01 1.93125211e-01 4.88803454e-01 2.21103352e+02 4.85570251e+00 1.68471653e+02 -6.28566349e+00 1.27145185e+01 1.12782994e+02 -9.4232 -1.4437 -0.0007 0.0009 0.0015 5.6363 11.9594 27.2766 33.3731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9810 26.8746 33.2303 44.5416 63.3521 85.4185 119.5307 145.2933 180.7047 187.7236 190.3557 217.3797 225.0752 239.0678 242.6385 257.5094 299.3367 315.9467 329.8434 352.4234 408.5292 428.4556 433.3572 462.4982 481.7801 489.3685 546.6882 633.3005 674.5870 692.5565 734.1569 744.2852 757.3752 779.7756 825.6250 858.5445 876.6637 881.7100 893.2400 924.9182 931.9819 949.4838 969.3680 973.6601 998.6673 1002.3286 1014.0543 1033.9159 1053.2364 1076.7722 1098.8923 1104.6199 1123.2028 1171.1491 1174.3119 1199.2758 1227.9406 1239.5631 1263.9553 1269.1394 1275.4241 1302.0965 1315.7861 1353.4146 1357.1326 1372.4969 1375.0196 1387.4406 1396.4104 1419.8108 1453.5093 1457.7184 1462.9303 1468.7184 1470.7286 1474.9056 1476.9986 1480.5637 1484.3765 1493.3261 1565.2791 1598.2234 1602.3858 2962.9302 2971.1338 2971.9944 2975.2954 2976.5394 3004.3488 3016.2403 3040.8070 3062.8643 3064.1177 3069.8903 3071.8923 3072.3022 3075.5137 3085.1590 3141.3701 3154.7621 3167.8931 3178.3170 5.9261 3.5424 6.8054 1.6917 4.6074 5.2082 4.3574 2.7122 2.8777 1.1785 3.2788 2.6454 2.9024 1.4567 1.1719 4.9496 6.3197 2.6497 2.1779 3.0600 4.2125 4.3325 3.8684 3.4197 2.4307 3.7825 5.0421 6.6147 5.0089 7.2511 1.1709 2.5998 3.3614 1.6107 4.3318 1.3567 2.0082 1.4509 4.0428 1.8635 1.6241 1.8206 1.3755 1.4961 1.3525 1.3068 7.6598 3.0679 2.6534 1.4885 2.7022 2.1304 1.8011 1.6232 1.0581 2.1878 1.8171 2.3768 1.3541 1.7069 1.8450 1.4588 1.2201 1.5697 1.5192 6.6870 1.2176 1.2119 1.2216 2.2370 1.0706 2.0276 1.1626 1.0583 1.0574 1.0624 1.0517 1.0593 1.0703 1.0661 6.7561 10.4887 6.7228 1.0609 1.0362 1.0364 1.0405 1.0549 1.0568 1.0965 1.1010 1.0997 1.1021 1.1008 1.1006 1.1023 1.0993 1.0991 1.0862 1.0904 1.0951 1.1005 0.0002 0.0015 0.0044 0.0020 0.0109 0.0224 0.0367 0.0337 0.0554 0.0245 0.0700 0.0737 0.0866 0.0491 0.0407 0.1934 0.3336 0.1558 0.1396 0.2239 0.4142 0.4686 0.4280 0.4310 0.3324 0.5337 0.8878 1.5631 1.3430 2.0491 0.3718 0.8485 1.1360 0.5770 1.7397 0.5892 0.9093 0.6646 1.9005 0.9393 0.8312 0.9670 0.7615 0.8356 0.7947 0.7736 4.6408 1.9322 1.7342 1.0168 1.9225 1.5316 1.3388 1.3117 0.8597 1.8540 1.6143 2.1517 1.2746 1.6198 1.7683 1.4572 1.2446 1.6941 1.6486 7.4217 1.3564 1.3745 1.4035 2.6570 1.3326 2.5386 1.4660 1.3450 1.3475 1.3617 1.3518 1.3681 1.3894 1.4007 9.7528 15.7851 10.1703 5.4876 5.3891 5.3935 5.4270 5.5068 5.6201 5.8774 5.9980 6.0785 6.0967 6.1122 6.1189 6.1302 6.1266 6.1638 6.3152 6.3938 6.4750 6.5500 0.2076 0.5192 2.4998 0.0079 0.4441 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