Gaussian 09 GINC-KIMIK2029 CBGUSER 000187341 EM64L-G09RevD.01 12-Oct-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 267.18980319999986 0 1 AuxInfo=1/0/N:20,21,18,19,14,11,10,12,13,15,17,6,9,5,7,8,16,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s4;s7;s6;s5;s8s10;s7;s9s11;s13;s1s9;s15s16;s15;s17;s18;s19s20;s4;s8;s10;s11;s12;s13;s14;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28252.inp" -scrdir="/scratch/" chk=000187341.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 000187341 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 19 16 16 12 12 12 12 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 18.9984033 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 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 0 0 0 0 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 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 R37 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 16 4 29 8 32 5 8 22 6 11 7 10 9 13 12 23 14 16 12 24 14 25 26 15 27 28 17 18 17 19 20 30 21 31 21 33 34 1.3341 1.4323 0.9813 1.437 0.9841 1.5127 1.552 1.1212 1.3768 1.4353 1.4546 1.4699 1.435 1.4022 1.5029 1.1173 1.442 1.406 1.3391 1.0923 1.3616 1.0927 1.0903 1.4029 1.0922 1.091 1.433 1.445 1.405 1.4427 1.3627 1.0892 1.3633 1.0904 1.4376 1.0899 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 4 8 2 2 2 5 5 8 4 4 6 5 5 7 6 6 9 3 3 3 4 4 12 7 7 14 6 6 12 5 5 14 8 8 10 7 7 15 9 9 11 13 13 17 1 1 9 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 32 5 8 22 8 22 22 6 11 11 7 10 10 9 13 13 4 12 23 12 23 23 14 16 16 12 24 24 14 25 25 10 26 26 15 27 27 11 28 28 17 18 18 9 17 17 16 19 19 20 30 30 21 31 31 21 33 33 20 34 34 111.1106 109.6921 112.0258 108.2681 102.3885 112.8292 110.4152 110.4104 120.9253 117.9876 121.0452 119.934 119.5138 120.55 118.3737 122.2226 119.4031 109.4935 105.3951 108.0015 112.5504 110.6173 110.5545 119.5194 117.5676 122.9129 121.6002 116.8908 121.5042 120.518 117.9008 121.58 121.3728 114.8203 123.806 121.8635 119.3038 118.8326 120.5966 118.8041 120.5991 119.9826 121.4605 118.5569 117.98 117.9307 124.0893 117.0938 119.0795 123.8267 120.687 118.0114 121.3017 120.4896 118.6995 120.8109 120.6006 121.2535 118.146 120.5864 121.1959 118.2176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 29 29 29 32 32 32 2 2 8 8 22 22 2 2 2 5 5 5 22 22 22 4 4 11 11 4 4 6 6 5 5 10 10 5 5 7 7 6 6 13 13 6 6 9 9 3 3 4 4 23 23 7 7 16 16 7 7 14 14 6 6 24 24 5 5 25 25 7 7 27 27 13 13 18 18 13 13 17 17 1 1 9 9 15 15 16 16 15 15 30 30 17 17 31 31 18 18 33 33 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 8 8 8 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 8 22 4 12 23 6 11 6 11 6 11 3 12 23 3 12 23 3 12 23 7 10 7 10 14 25 14 25 9 13 9 13 12 24 12 24 14 16 14 16 15 27 15 27 10 26 10 26 10 26 11 28 11 28 1 17 1 17 8 26 8 26 9 28 9 28 17 18 17 18 16 19 16 19 20 30 20 30 15 19 15 19 21 31 21 31 21 33 21 33 20 34 20 34 19 34 19 34 -50.3429 74.7069 -168.6447 -54.1421 -175.4361 66.3747 148.3441 -33.9845 25.8521 -156.4766 -98.233 79.4383 80.6096 -162.5233 -38.3011 -154.8176 -37.9504 86.2717 -30.7298 86.1373 -149.6405 178.9155 -0.5428 1.3157 -178.1426 -178.8131 0.7974 -1.1447 178.4658 -0.5637 179.1474 178.8889 -1.4 -12.6263 166.5885 167.9188 -12.8664 -0.3588 179.7671 179.9218 0.0476 -179.7744 0.2258 -0.0662 179.934 147.4508 -32.884 28.1684 -152.1664 -96.0883 83.5768 0.5427 -179.2683 -179.5902 0.5988 -179.9444 -0.0144 0.1861 -179.884 -2.677 177.6887 178.1443 -1.4899 0.1892 179.9968 -179.4067 0.4009 0.0492 -179.972 -179.951 0.0278 -0.0141 179.9963 -179.9935 0.0168 -179.9967 0.0212 -0.0177 -179.9997 179.9276 -0.0833 -0.0024 179.9868 -0.0083 179.9712 -179.9972 -0.0177 0.0094 -179.9789 179.9909 0.0025 -0.0002 179.9851 -179.9793 0.006 -0.0003 -179.986 179.9884 0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10104 LenP2D= 33110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.63D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00957 0.01210 0.01274 0.01383 0.01566 0.01629 0.01652 0.01664 0.01700 0.01717 0.01730 0.01823 0.01878 0.01888 0.01924 0.01997 0.02017 0.02026 0.02037 0.02054 0.02057 0.02082 0.02167 0.02182 0.02246 0.02325 0.04143 0.04880 0.05447 0.06025 0.07629 0.07941 0.13226 0.14951 0.15982 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16033 0.16103 0.16412 0.16665 0.20402 0.21448 0.22001 0.22501 0.22556 0.23522 0.24071 0.24213 0.24599 0.24937 0.24994 0.25048 0.25353 0.27067 0.30287 0.30913 0.31602 0.31783 0.34338 0.34502 0.34554 0.34677 0.34710 0.34768 0.34797 0.34843 0.34911 0.35025 0.35420 0.36343 0.37250 0.37324 0.37998 0.38745 0.39599 0.39851 0.40280 0.41368 0.41906 0.44198 0.45084 0.45239 0.46563 0.49586 0.50130 0.50745 0.51286 0.51560 0.53821 0.56622 RFO step: Lambda=-1.82114986D-06. 1 2 3 0.00113575 0.00000177 0.00000000 0.00000991 0.00000984 0.00000984 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.67495 2.79737 1.87705 2.76587 1.87777 2.88683 2.90679 2.09377 2.66647 2.70444 2.75009 2.79333 2.76393 2.67964 2.85307 2.11851 2.71295 2.66714 2.57691 2.06745 2.62850 2.06871 2.06839 2.67856 2.06733 2.06613 2.75590 2.72309 2.66174 2.71894 2.62879 2.07159 2.62849 2.06698 2.71944 2.06976 2.06948 1.88962 1.86759 1.98218 1.90486 1.79669 1.96035 1.92192 1.88903 2.07626 2.09134 2.11275 2.08674 2.06910 2.12708 2.06403 2.14918 2.06995 1.93114 1.90609 1.91425 1.93345 1.87863 1.89987 2.09742 2.05483 2.13093 2.12399 2.07888 2.08030 2.11017 2.06753 2.10536 2.09859 2.04466 2.13849 2.13196 2.09680 2.05436 2.09502 2.07665 2.11150 2.09390 2.12984 2.05944 2.05052 2.05271 2.17995 2.03574 2.09264 2.15480 2.11151 2.06997 2.10171 2.09564 2.07513 2.11241 2.10324 2.09666 2.08328 2.10390 2.09503 2.08425 -0.94915 1.25272 -3.02666 -0.81689 -2.94954 1.25299 2.75072 -0.47080 0.57851 -2.64301 -1.52816 1.53350 1.12445 -3.04219 -0.96695 -2.94439 -0.82784 1.24741 -0.81887 1.29768 -2.91026 3.08506 -0.03186 0.02441 -3.09251 -3.08266 0.04253 -0.02270 3.10248 -0.01210 3.12122 3.10396 -0.04590 -0.26018 2.88567 2.90669 -0.23065 -0.00192 -3.14074 -3.13563 0.00874 3.14026 -0.01424 -0.00963 3.11906 2.72472 -0.47331 0.59346 -2.60457 -1.46891 1.61625 0.00394 -3.13108 -3.14056 0.00761 -3.14088 -0.00159 0.00356 -3.14034 -0.04714 -3.12917 3.09020 0.00816 0.00811 -3.14020 -3.11673 0.01816 0.00312 -3.13927 -3.12587 0.01493 0.00409 -3.14059 -3.13675 0.00176 3.14055 -0.00008 -0.00182 3.14073 3.13447 -0.00392 -0.00481 3.13998 -0.00062 3.14058 3.13767 -0.00432 0.00073 -3.14067 3.14134 -0.00005 -0.00052 3.14106 3.14147 -0.00013 0.00049 -3.14110 -3.14130 0.00030 -0.00055 -0.00024 0.00001 -0.00009 -0.00002 0.00010 0.00011 -0.00002 -0.00002 0.00014 -0.00007 0.00014 -0.00003 0.00007 0.00011 -0.00001 0.00009 0.00018 0.00003 0.00003 0.00013 0.00000 0.00006 0.00010 0.00003 0.00002 -0.00002 0.00006 0.00015 0.00008 0.00006 0.00004 0.00008 0.00003 0.00013 0.00002 0.00003 0.00006 -0.00004 0.00001 0.00012 -0.00002 -0.00009 0.00001 -0.00002 0.00012 -0.00011 -0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00006 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00012 -0.00013 -0.00008 0.00001 0.00007 -0.00005 -0.00001 0.00006 0.00008 -0.00013 0.00005 -0.00007 0.00003 0.00004 -0.00002 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00011 0.00012 -0.00024 0.00013 0.00001 -0.00015 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00003 0.00006 0.00005 -0.00004 -0.00004 0.00004 0.00003 0.00000 0.00003 0.00000 0.00004 0.00007 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00006 0.00004 0.00001 0.00000 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00114 -0.00069 -0.00021 -0.00042 -0.00008 0.00011 0.00078 0.00000 -0.00030 0.00027 0.00034 0.00023 -0.00017 0.00006 0.00039 -0.00019 0.00018 0.00016 -0.00022 0.00002 -0.00023 0.00003 -0.00001 -0.00006 -0.00001 0.00005 -0.00017 0.00028 0.00012 0.00023 -0.00020 0.00000 -0.00020 0.00005 0.00033 0.00002 0.00001 0.00057 0.00071 0.00005 0.00024 -0.00005 -0.00001 -0.00006 -0.00020 0.00040 -0.00033 -0.00005 0.00003 0.00003 -0.00007 0.00000 -0.00004 0.00004 0.00046 -0.00039 -0.00011 0.00004 -0.00029 0.00028 -0.00009 0.00028 -0.00020 -0.00009 -0.00036 0.00045 0.00000 -0.00011 0.00012 0.00029 -0.00060 0.00036 -0.00015 -0.00002 0.00017 0.00009 -0.00008 0.00000 0.00004 -0.00015 0.00011 0.00026 0.00026 -0.00052 0.00031 -0.00011 -0.00020 -0.00004 -0.00029 0.00033 0.00007 -0.00012 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-0.00041 -0.00079 -0.00166 -0.00017 -0.00104 0.00083 0.00034 -0.00019 -0.00067 -0.00051 -0.00067 0.00056 0.00040 0.00261 0.00201 0.00228 0.00169 0.00271 0.00212 -0.00009 0.00014 0.00042 0.00065 0.00014 0.00049 -0.00035 -0.00001 -0.00084 -0.00019 0.00003 0.00068 -0.00065 -0.00088 -0.00036 -0.00059 -0.00021 -0.00015 -0.00005 0.00000 -0.00002 0.00003 -0.00007 -0.00002 0.00003 0.00006 0.00008 0.00011 0.00021 0.00015 -0.00014 -0.00019 -0.00005 -0.00012 0.00001 -0.00006 -0.00008 0.00010 -0.00011 0.00007 0.00005 -0.00013 0.00012 -0.00006 0.00001 0.00019 -0.00017 0.00002 -0.00170 -0.00112 -0.00009 -0.00069 -0.00009 0.00034 0.00064 0.00003 -0.00028 0.00044 -0.00015 0.00042 -0.00028 0.00010 0.00050 -0.00008 0.00030 0.00043 -0.00014 0.00007 0.00006 -0.00001 0.00014 0.00011 0.00007 0.00007 -0.00024 0.00027 0.00035 0.00031 -0.00010 0.00008 -0.00005 0.00008 0.00044 0.00004 0.00005 0.00077 0.00010 0.00043 0.00111 0.00006 -0.00070 -0.00036 -0.00051 0.00065 -0.00056 -0.00006 0.00017 -0.00007 -0.00012 0.00005 -0.00026 0.00022 0.00064 0.00011 -0.00009 -0.00032 -0.00026 -0.00009 -0.00003 0.00055 -0.00052 -0.00057 -0.00016 0.00073 -0.00015 -0.00019 0.00034 0.00031 -0.00096 0.00067 -0.00042 0.00007 0.00035 0.00002 -0.00011 0.00009 0.00009 -0.00021 0.00012 0.00053 0.00058 -0.00111 0.00067 -0.00006 -0.00061 0.00000 -0.00049 0.00049 0.00003 -0.00016 0.00013 -0.00008 0.00051 -0.00044 -0.00001 0.00042 -0.00041 -0.00307 -0.00280 -0.00289 0.00452 0.00444 0.00454 0.00046 0.00100 -0.00082 -0.00027 0.00055 0.00110 -0.00172 -0.00138 -0.00183 -0.00082 -0.00048 -0.00093 -0.00208 -0.00173 -0.00218 0.00110 0.00174 0.00057 0.00121 -0.00038 -0.00062 0.00021 -0.00003 -0.00094 -0.00006 -0.00160 -0.00072 -0.00129 -0.00235 -0.00063 -0.00169 0.00057 0.00023 -0.00026 -0.00061 -0.00030 -0.00046 0.00058 0.00042 0.00209 0.00235 0.00143 0.00169 0.00199 0.00225 0.00018 0.00014 0.00054 0.00050 0.00007 0.00037 -0.00028 0.00002 -0.00041 -0.00063 0.00065 0.00043 -0.00058 -0.00054 -0.00034 -0.00030 -0.00028 -0.00024 -0.00012 -0.00008 0.00001 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00004 0.00004 0.00024 0.00019 -0.00007 -0.00011 -0.00005 -0.00009 0.00000 -0.00004 -0.00006 0.00006 -0.00006 0.00006 0.00004 -0.00009 0.00007 -0.00005 0.00002 0.00015 -0.00010 0.00002 2.67326 2.79625 1.87696 2.76519 1.87767 2.88716 2.90744 2.09380 2.66618 2.70488 2.74994 2.79375 2.76366 2.67974 2.85357 2.11843 2.71326 2.66756 2.57676 2.06751 2.62856 2.06870 2.06853 2.67867 2.06740 2.06620 2.75566 2.72336 2.66209 2.71925 2.62868 2.07167 2.62843 2.06706 2.71988 2.06980 2.06953 1.89040 1.86769 1.98261 1.90597 1.79675 1.95965 1.92156 1.88852 2.07691 2.09078 2.11269 2.08691 2.06903 2.12696 2.06408 2.14892 2.07016 1.93178 1.90620 1.91416 1.93312 1.87837 1.89977 2.09739 2.05539 2.13041 2.12343 2.07872 2.08104 2.11002 2.06734 2.10570 2.09889 2.04369 2.13916 2.13153 2.09687 2.05471 2.09504 2.07654 2.11159 2.09400 2.12963 2.05955 2.05106 2.05329 2.17884 2.03641 2.09258 2.15418 2.11150 2.06948 2.10220 2.09567 2.07498 2.11254 2.10317 2.09717 2.08284 2.10389 2.09545 2.08384 -0.95222 1.24993 -3.02955 -0.81237 -2.94509 1.25753 2.75118 -0.46980 0.57769 -2.64329 -1.52761 1.53460 1.12272 -3.04357 -0.96878 -2.94521 -0.82832 1.24648 -0.82094 1.29595 -2.91244 3.08616 -0.03012 0.02498 -3.09129 -3.08304 0.04191 -0.02250 3.10245 -0.01304 3.12116 3.10236 -0.04662 -0.26147 2.88332 2.90605 -0.23234 -0.00135 -3.14051 -3.13590 0.00813 3.13996 -0.01469 -0.00904 3.11949 2.72680 -0.47096 0.59489 -2.60287 -1.46692 1.61850 0.00412 -3.13094 -3.14002 0.00811 -3.14081 -0.00122 0.00327 -3.14033 -0.04754 -3.12980 3.09085 0.00859 0.00753 -3.14074 -3.11706 0.01786 0.00284 -3.13951 -3.12599 0.01485 0.00410 -3.14054 -3.13678 0.00177 3.14055 -0.00008 -0.00178 3.14078 3.13471 -0.00372 -0.00488 3.13988 -0.00067 3.14049 3.13767 -0.00436 0.00067 -3.14060 3.14128 0.00001 -0.00049 3.14097 3.14155 -0.00018 0.00051 -3.14095 -3.14141 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000068 0.007465 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.271814e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 16 4 29 8 32 5 8 22 6 11 7 10 9 13 12 23 14 16 12 24 14 25 26 15 27 28 17 18 17 19 20 30 21 31 21 33 34 1.4155 1.4803 0.9933 1.4636 0.9937 1.5276 1.5382 1.108 1.411 1.4311 1.4553 1.4782 1.4626 1.418 1.5098 1.1211 1.4356 1.4114 1.3636 1.094 1.3909 1.0947 1.0945 1.4174 1.094 1.0933 1.4584 1.441 1.4085 1.4388 1.3911 1.0962 1.3909 1.0938 1.4391 1.0953 1.0951 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 8 2 2 2 5 5 8 4 4 6 5 5 7 6 6 9 3 3 3 4 4 12 7 7 14 6 6 12 5 5 14 8 8 10 7 7 15 9 9 11 13 13 17 1 1 9 15 15 16 15 15 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 29 32 5 8 22 8 22 22 6 11 11 7 10 10 9 13 13 4 12 23 12 23 23 14 16 16 12 24 24 14 25 25 10 26 26 15 27 27 11 28 28 17 18 18 9 17 17 16 19 19 20 30 30 21 31 31 21 33 33 20 34 34 108.2674 107.0048 113.5705 109.1406 102.943 112.3198 110.1178 108.2337 118.961 119.8251 121.0516 119.5612 118.5507 121.8725 118.2601 123.1391 118.5992 110.6462 109.2109 109.6783 110.7784 107.6373 108.8543 120.1733 117.7332 122.0933 121.6958 119.1111 119.1927 120.904 118.4608 120.6285 120.2402 117.1503 122.5263 122.1521 120.138 117.706 120.0359 118.9831 120.9798 119.9718 122.0311 117.9971 117.4864 117.6117 124.9017 116.6393 119.8996 123.4608 120.9803 118.6007 120.419 120.0712 118.8964 121.0324 120.507 120.1299 119.3631 120.5447 120.0366 119.4187 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 29 29 29 32 32 32 2 2 8 8 22 22 2 2 2 5 5 5 22 22 22 4 4 11 11 4 4 6 6 5 5 10 10 5 5 7 7 6 6 13 13 6 6 9 9 3 3 4 4 23 23 7 7 16 16 7 7 14 14 6 6 24 24 5 5 25 25 7 7 27 27 13 13 18 18 13 13 17 17 1 1 9 9 15 15 16 16 15 15 30 30 17 17 31 31 18 18 33 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 8 8 8 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 8 22 4 12 23 6 11 6 11 6 11 3 12 23 3 12 23 3 12 23 7 10 7 10 14 25 14 25 9 13 9 13 12 24 12 24 14 16 14 16 15 27 15 27 10 26 10 26 10 26 11 28 11 28 1 17 1 17 8 26 8 26 9 28 9 28 17 18 17 18 16 19 16 19 20 30 20 30 15 19 15 19 21 31 21 31 21 33 21 33 20 34 20 34 19 34 19 -54.3823 71.7756 -173.4149 -46.8043 -168.9959 71.791 157.6047 -26.9749 33.146 -151.4336 -87.5572 87.8632 64.426 -174.3049 -55.4019 -168.7009 -47.4318 71.4711 -46.9177 74.3515 -166.7456 176.7607 -1.8254 1.3983 -177.1877 -176.6235 2.4365 -1.3009 177.7592 -0.6935 178.8328 177.8439 -2.6298 -14.9074 165.3365 166.5409 -13.2152 -0.1103 -179.9509 -179.6585 0.5009 179.9237 -0.8157 -0.5515 178.7091 156.1147 -27.1185 34.0026 -149.2306 -84.1624 92.6043 0.2256 -179.3976 -179.9409 0.4358 -179.9589 -0.091 0.2037 -179.9283 -2.7006 -179.2882 177.0553 0.4677 0.4645 -179.9199 -178.5752 1.0404 0.1786 -179.8669 -179.0992 0.8554 0.2341 -179.9426 -179.7223 0.101 179.9402 -0.0046 -0.1044 179.9508 179.5921 -0.2243 -0.2758 179.9079 -0.0355 179.942 179.7752 -0.2474 0.0416 -179.9469 179.9854 -0.0031 -0.0301 179.9695 179.993 -0.0075 0.0279 -179.9716 -179.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.18980319999986 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2.037400 6.027759 4.447855 0.000000 2.475048 4.918536 7.166247 4.726028 3.452254 3.966816 3.496434 5.933943 2.185772 5.443112 2.166963 6.240099 4.660338 1.093348 4.933733 2.725821 4.133643 6.347426 5.095870 6.971111 6.431650 5.140842 5.974857 6.074160 2.511512 7.324205 5.631325 0.000000 6.888269 0.993293 3.400329 2.024776 2.661588 3.870747 4.943242 2.723187 5.042473 4.454810 2.890235 4.055774 6.222156 4.160691 7.349203 6.374259 7.437880 8.648966 8.778787 9.777073 9.835008 2.870576 2.486067 5.542572 2.545167 4.933669 6.522648 4.754969 0.000000 5.868950 8.906410 8.774875 7.636796 6.484843 5.140927 4.142631 7.541344 4.949010 5.133635 7.000921 6.373757 2.728052 6.365315 2.188746 4.624449 3.476733 1.096240 3.948370 2.163591 3.455376 7.981437 7.660675 4.349516 8.095011 6.716825 2.468800 7.081101 8.848495 0.000000 2.522262 9.268711 10.637320 8.528913 7.003507 6.401701 4.974437 9.227185 4.162607 7.468177 6.448203 8.755832 4.674524 5.108359 3.492288 2.752580 2.188039 3.945901 1.093800 3.457331 2.167888 8.926740 9.228189 7.360407 7.256943 9.600018 5.615202 4.969560 9.060314 5.042141 0.000000 9.063626 2.462581 0.993672 2.525232 4.009465 4.738885 6.174718 1.995067 6.838214 4.396912 4.985008 3.265326 7.170757 6.314964 8.535523 8.242933 9.044794 9.624114 10.477444 10.932654 11.321273 2.655756 2.436120 5.338198 4.879087 3.556148 7.045363 7.135562 2.965512 9.507643 10.976792 0.000000 6.172499 10.876676 11.109100 9.713891 8.395188 7.182967 5.921751 9.806470 6.222547 7.458625 8.586060 8.750804 4.656919 7.634240 3.458425 5.345493 3.938369 2.159711 3.439724 1.095268 2.194593 10.068412 9.865313 6.768622 9.642757 9.174118 4.791988 8.065940 10.751840 2.495924 4.351703 11.775506 0.000000 4.911635 11.030353 11.896297 10.080805 8.603931 7.674659 6.235874 10.504036 5.931711 8.387482 8.371023 9.726625 5.375658 7.151216 3.958328 4.660006 3.447607 3.439808 2.158455 2.195081 1.095122 10.460189 10.516571 7.964628 9.307866 10.377033 5.972571 7.240240 10.843256 4.348509 2.503005 12.399933 2.514033 0.000000 0.7591138 0.1669866 0.1377219 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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10067 LenP2D= 32916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.507384518004 -942.610782649046 -0.103398131042 -942.733900239672 -0.123117590625 -942.723290630389 0.010609609283 -942.790822316104 -0.067531685715 -942.799737683828 -0.008915367724 -942.799954274844 -0.000216591016 -942.800165082964 -0.000210808120 -942.800171780091 -0.000006697127 -942.800219250167 -0.000047470076 -942.800219080941 0.000000169227 -942.800219579375 -0.000000498435 -942.800219647093 -0.000000067718 -942.800219664485 -0.000000017392 -942.800219665385 -0.000000000900 -942.800219665426 -0.000000000041 -942.800219665414 0.000000000013 -942.800219665406 0.000000000007 -942.800219665 18 9.391771320324e+02 -5.299115688893e+03 1.868291601080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76749009e-01 2.80221503e-01 -5.86406570e-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 9 8 8 6 6 6 6 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 0.019767296 -0.056460284 -0.003082688 -0.021327980 -0.023165807 -0.003264538 -0.018862857 0.010185173 0.009270471 0.004611120 0.014724745 0.003625821 -0.008315825 -0.018071664 -0.000158102 0.015159028 0.013580037 -0.001499995 -0.011914329 0.005036532 0.001126297 0.006029237 -0.001915461 0.008368059 -0.002489607 -0.008296401 0.000042641 0.020111934 -0.001744587 0.004029953 -0.020569859 0.005415118 0.001757680 -0.016190686 0.005532991 -0.003264210 -0.003330246 0.009393127 0.000915144 0.026517960 -0.006875879 -0.001602297 0.004149967 0.013913702 0.000194096 -0.014323238 0.040998244 0.002225023 0.007871745 -0.003852924 -0.000560429 -0.021813542 -0.000070730 0.001387529 -0.014914995 -0.020539325 0.000220676 0.021605395 -0.002004787 -0.001376592 0.012727686 0.016455222 -0.000267073 0.003409133 0.007869390 -0.006551297 0.006503053 -0.004436595 -0.001216748 -0.003727975 0.003415831 0.000660030 -0.000124535 -0.001432939 0.000087713 0.000749281 0.004050327 -0.000722362 0.002838173 0.001212989 -0.000890010 0.001644408 -0.001876201 -0.000200709 0.003522062 0.000796682 -0.007404928 -0.001280515 0.004576980 0.000204365 0.000600022 -0.002847033 -0.000098043 -0.003834947 -0.005160590 -0.001693403 0.001429636 0.003855291 0.000032643 0.003774002 -0.002261174 -0.000294714 0.056460284 0.011383231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -942.815176652885 -942.815500948555 -0.000324295670 -942.815500857917 0.000000090638 -942.815504253473 -0.000003395556 -942.815505173659 -0.000000920186 -942.815575375426 -0.000070201767 -942.815575560338 -0.000000184912 -942.815575356227 0.000000204111 -942.815575677428 -0.000000321201 -942.815575686862 -0.000000009434 -942.815575687302 -0.000000000440 -942.815575687389 -0.000000000087 -942.815575687394 -0.000000000005 -942.815575687 13 9.382154694819e+02 -5.264599068991e+03 1.851537718365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V -24.283059 -18.782546 -18.762522 -9.995555 -9.969029 -9.965712 -9.937451 -9.935753 -9.934785 -9.934656 -9.934495 -9.930221 -9.919817 -9.919680 -9.919672 -9.919311 -9.919174 -9.918843 -9.918249 -9.918172 -9.918165 -1.110308 -0.955012 -0.928280 -0.821266 -0.796317 -0.763862 -0.738414 -0.719678 -0.697933 -0.691601 -0.665173 -0.650663 -0.599864 -0.591898 -0.570972 -0.555014 -0.549902 -0.509852 -0.502582 -0.488912 -0.473456 -0.471769 -0.448985 -0.446025 -0.432862 -0.427016 -0.420565 -0.408828 -0.405278 -0.398463 -0.389012 -0.382469 -0.376972 -0.367077 -0.357865 -0.354406 -0.349430 -0.339260 -0.337950 -0.320912 -0.314202 -0.307847 -0.295819 -0.289878 -0.283412 -0.282487 -0.259689 -0.251335 -0.234611 -0.229740 -0.214887 -0.182887 -0.108956 -0.067862 -0.059012 -0.026249 0.000119 0.012133 0.035213 0.041004 0.061811 0.082274 0.086096 0.087766 0.098585 0.108616 0.111899 0.123290 0.128303 0.131584 0.143040 0.146954 0.150063 0.161629 0.162682 0.173428 0.185244 0.186220 0.190621 0.202887 0.208736 0.217210 0.225429 0.225968 0.238304 0.244291 0.248892 0.251237 0.258746 0.273380 0.278575 0.281498 0.286842 0.291832 0.301666 0.308132 0.310450 0.314837 0.325285 0.331622 0.340357 0.341438 0.343745 0.346554 0.353975 0.356207 0.364920 0.365844 0.370716 0.372520 0.375324 0.379880 0.385084 0.390444 0.394985 0.403012 0.415144 0.419634 0.423243 0.425019 0.428822 0.440448 0.454923 0.471126 0.478274 0.483932 0.487336 0.494382 0.511675 0.524097 0.532585 0.539124 0.543584 0.562005 0.568907 0.572682 0.578826 0.589168 0.604751 0.619646 0.629175 0.638750 0.647268 0.663331 0.679274 0.704480 0.710614 0.734611 0.738362 0.788255 0.795155 0.806047 0.819774 0.855132 0.865696 0.877418 0.894261 0.911362 0.923365 0.924618 0.931010 0.935920 0.944243 0.958363 0.975614 0.989859 0.993514 1.011597 1.013886 1.023018 1.057143 1.066136 1.079979 1.105817 1.126115 1.139897 1.149848 1.159643 1.180581 1.189121 1.213429 1.232581 1.241943 1.252369 1.296238 1.301030 1.341048 1.387606 1.435704 1.446097 1.460973 1.649732 1.750723 1.926291 22.239212 22.432944 22.468811 22.505498 22.556632 22.559201 22.585717 22.594915 22.610110 22.652198 22.677831 22.701137 22.725224 22.743815 22.746211 22.775374 22.780384 22.806284 41.461679 41.537287 52.984460 37.167849 29.118406 29.118232 15.954288 15.957919 15.958612 15.953168 15.952188 15.952515 15.953202 15.953046 15.953027 15.953866 15.953766 15.955009 15.954122 15.955658 15.955323 15.952566 15.954790 15.954188 3.669540 2.426633 2.615684 1.524876 1.519691 1.569667 1.545404 1.729528 1.671470 1.660504 1.719609 1.760014 1.581377 1.569028 1.553385 1.610029 1.623150 1.567568 1.553966 1.320419 1.335102 1.792517 1.639473 1.495010 1.579465 1.446505 1.564895 1.350720 1.831692 1.438694 1.392165 1.440758 1.431375 1.402459 1.604589 1.644436 1.589964 2.292123 1.027654 1.556396 2.055537 1.610545 2.003289 1.496104 1.863990 1.220395 1.350792 2.118052 1.306133 1.772190 1.696994 1.384437 1.445353 1.445877 1.478928 1.472964 1.529995 1.627338 1.697728 2.806534 1.720322 1.616168 1.362515 1.712102 1.309233 1.170240 1.424756 1.208715 1.279938 1.644481 1.450327 1.714093 1.580038 1.525622 1.848453 1.567807 1.508054 1.382384 1.622228 1.544636 1.282406 1.330409 1.452099 1.661453 1.734111 1.417813 1.251020 1.288063 1.408672 1.348575 1.462150 1.567280 1.638442 1.781664 1.816971 1.682615 1.806066 1.457065 1.477423 1.439375 1.995075 1.406240 1.673840 1.630481 1.892204 1.713613 1.654963 1.615491 1.926463 1.677258 1.862279 1.757873 1.790299 1.781279 1.836581 2.077023 2.357934 1.838112 2.219972 1.792708 1.876104 2.046897 1.778300 1.999273 1.760255 2.034951 2.413660 2.256712 2.243116 1.724742 1.827910 2.202908 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13098 0.86133 1.02510 0.91650 1.39178 1.13349 1.39154 0.48015 0.36242 0.50285 1.13238 0.85944 0.94818 0.91409 1.21059 1.17342 1.04604 0.46133 0.42987 0.26028 1.13236 0.85945 0.94622 0.91966 0.97946 1.13956 1.31798 0.25828 0.38085 0.51219 1.17442 0.81394 0.73821 0.58608 0.84268 0.79271 0.92213 0.11088 0.06621 0.22672 1.17435 0.81376 0.74938 0.44708 0.89526 0.92442 0.77319 -0.06313 -0.11055 0.20762 1.17433 0.81373 0.74611 0.51939 0.91271 0.91122 0.78014 -0.09871 -0.05688 0.21292 1.17433 0.81371 0.74786 0.48536 0.91997 0.90753 0.77926 -0.11412 -0.27420 0.21903 1.17441 0.81406 0.74309 0.55409 0.75073 0.89510 0.91760 0.05492 0.08587 0.14442 1.17428 0.81379 0.74808 0.47177 0.91172 0.92083 0.80003 -0.08483 -0.20149 0.23031 1.17436 0.81400 0.74933 0.54390 0.93638 0.90579 0.77838 0.04525 0.11421 0.24734 1.17436 0.81398 0.74772 0.57143 0.93833 0.92769 0.75538 0.10246 0.10866 0.24792 1.17443 0.81402 0.75506 0.54508 0.92127 0.91645 0.74681 0.02302 0.13164 0.21385 1.17430 0.81387 0.74291 0.60494 0.91565 0.93892 0.77723 0.27728 0.24041 0.25128 1.17435 0.81400 0.75027 0.56099 0.92270 0.94018 0.75520 0.11909 0.16579 0.23681 1.17435 0.81377 0.75330 0.45014 0.93090 0.90346 0.77181 -0.14100 -0.37439 0.20436 1.17447 0.81362 0.77152 0.38351 0.94956 0.69755 0.84815 0.15817 0.05266 0.20431 1.17429 0.81379 0.74930 0.47400 0.92552 0.90750 0.79907 -0.06251 -0.19048 0.23030 1.17437 0.81399 0.75235 0.55819 0.92521 0.92874 0.75931 0.10440 0.18272 0.24814 1.17436 0.81402 0.75210 0.54557 0.90249 0.95666 0.75655 0.06668 0.17330 0.23870 1.17441 0.81413 0.75461 0.53705 0.93132 0.92155 0.75037 0.05520 0.05673 0.24292 1.17441 0.81414 0.75444 0.53987 0.94398 0.90839 0.75055 0.14710 -0.04193 0.24319 0.50955 0.20841 0.50889 0.28290 0.51776 0.25825 0.51254 0.21297 0.51039 0.23283 0.51738 0.24604 0.51301 0.21506 0.48614 0.17680 0.51589 0.23578 0.51325 0.21805 0.48111 0.16082 0.51560 0.25308 0.51553 0.25039 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 F O O C C C C 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 -0.196136 -0.435624 -0.446008 -0.273986 0.188619 0.085038 0.341275 -0.134289 0.215509 -0.308942 -0.387939 -0.241632 -0.736787 -0.439380 0.513291 -0.053513 0.179217 -0.447423 -0.380444 -0.238285 -0.234161 0.282046 0.208213 0.223987 0.274497 0.256775 0.236579 0.271936 0.337062 0.248325 0.268706 0.358071 0.231321 0.234084 0.00000 6.40889369e-01 3.97245949e-01 -5.41702768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6290 1.0097 -1.3769 2.3598 -118.8759 -115.7729 -123.5735 10.9682 6.9887 2.1727 0.5316 3.6345 -4.1661 10.9682 6.9887 2.1727 166.7329 23.3563 -4.9840 30.1326 -17.7646 -43.0051 -14.6198 -8.4624 -2.4012 -5.9830 -7392.2315 -1623.0329 -174.3963 241.5839 240.3460 29.5841 -10.1865 124.9033 -28.5111 -1642.0807 -1339.8944 -336.3135 12.1233 57.9475 -5.3013 0 -942.8155757 8.332E-9 1.69E-4 0.3952101,2.7021767,-3.0973868,8.1546158,5.1959645,1.6153416 C01 [X(C18H13F1O2)] 0.6408894 0.3972459 -0.5417028 @ -0.000178845 0.000512844 0.000050992 0.000231302 0.000114431 0.000158287 0.000045610 0.000026789 -0.000101883 -0.000358846 -0.000440310 -0.000213339 0.000089997 0.000336674 0.000067463 0.000139381 -0.000209937 -0.000061865 -0.000098475 -0.000129825 -0.000072138 -0.000218819 0.000108681 0.000086512 -0.000098831 0.000391095 0.000072387 0.000001863 0.000206520 0.000016342 -0.000104962 -0.000166852 0.000011571 0.000205966 -0.000068909 0.000038756 -0.000073644 0.000159001 0.000028419 0.000089948 -0.000090707 -0.000015631 0.000089643 -0.000136302 -0.000015804 0.000388905 -0.001034307 -0.000102137 -0.000193087 0.000348415 0.000040308 0.000047149 0.000024970 -0.000003830 0.000017813 -0.000089434 -0.000002582 -0.000027820 0.000138653 0.000001960 0.000067944 -0.000106842 -0.000012566 0.000008488 0.000055216 -0.000018895 0.000021828 -0.000007031 0.000010660 0.000031876 -0.000000524 0.000029318 -0.000025269 0.000021391 -0.000001850 -0.000104125 0.000021783 -0.000021000 -0.000014838 0.000026580 -0.000002104 0.000021935 -0.000018884 0.000024780 -0.000050766 0.000004779 -0.000023013 -0.000064643 0.000019804 0.000001274 -0.000006379 -0.000033769 0.000006163 0.000034178 -0.000002306 0.000021575 0.000050255 -0.000014325 -0.000003572 0.000035270 0.000032638 0.000005443 267.18980319999986 AuxInfo=1/0/N:20,21,18,19,14,11,10,12,13,15,17,6,9,5,7,8,16,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s4;s7;s6;s5;s8s10;s7;s9s11;s13;s1s9;s15s16;s15;s17;s18;s19s20;s4;s8;s10;s11;s12;s13;s14;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000187341 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H13FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.18980319999986 0 1 AuxInfo=1/0/N:20,21,18,19,14,11,10,12,13,15,17,6,9,5,7,8,16,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s4;s7;s6;s5;s8s10;s7;s9s11;s13;s1s9;s15s16;s15;s17;s18;s19s20;s4;s8;s10;s11;s12;s13;s14;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28759.inp" -scrdir="/scratch/" chk=000187341-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 000187341 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 19 16 16 12 12 12 12 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 18.9984033 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 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 0 0 0 0 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 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| 0.001056 0.000174 0.013301 0.003110 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.751376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.0302694622 236 556 236 73 73 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 34 34 34 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 0 267.18980319999986 AuxInfo=1/0/N:20,21,18,19,14,11,10,12,13,15,17,6,9,5,7,8,16,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s4;s7;s6;s5;s8s10;s7;s9s11;s13;s1s9;s15s16;s15;s17;s18;s19s20;s4;s8;s10;s11;s12;s13;s14;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.092828 0.000000 8.891332 2.937313 0.000000 6.578194 1.480305 2.469003 0.000000 5.088381 2.516652 3.822222 1.527642 0.000000 4.921112 3.783969 4.267929 2.532234 1.411033 0.000000 3.747143 4.973773 5.719569 3.872578 2.476896 1.455283 0.000000 7.524331 2.459797 1.463638 1.538209 2.546487 2.901649 4.333012 0.000000 2.416589 5.153218 6.565907 4.370697 2.844622 2.504529 1.462609 5.185062 0.000000 6.271424 4.268311 3.667187 2.857773 2.483887 1.478167 2.564093 2.492522 3.878463 0.000000 4.218449 2.897658 5.006215 2.560567 1.431129 2.474342 2.867629 3.826524 2.448429 3.811047 0.000000 7.396942 3.798197 2.424024 2.508634 2.886927 2.482461 3.800315 1.509777 4.981982 1.363640 4.316240 0.000000 4.213699 6.262092 6.576078 5.058724 3.794110 2.526818 1.418004 5.233060 2.476996 3.012273 4.284495 4.353668 0.000000 2.827736 4.276021 6.247990 3.844406 2.455119 2.873513 2.512176 4.965043 1.435633 4.349975 1.390941 5.171845 3.791726 0.000000 3.732657 7.446792 7.973865 6.332632 4.958012 3.828590 2.481753 6.609336 2.873694 4.429499 5.147130 5.769890 1.417435 4.309324 0.000000 1.415526 6.533947 7.945804 5.781599 4.255557 3.780704 2.460186 6.549481 1.411388 5.023345 3.750156 6.227707 2.798199 2.491210 2.439841 0.000000 2.415749 7.588331 8.617612 6.667939 5.172053 4.355844 2.901293 7.214169 2.500181 5.313995 4.948448 6.622793 2.490243 3.808467 1.458361 1.408530 0.000000 4.900631 8.743004 8.974589 7.559048 6.265439 5.027249 3.806423 7.661654 4.314335 5.332045 6.563399 6.643941 2.500443 5.749938 1.440998 3.749733 2.485215 0.000000 2.858415 8.960168 10.055544 8.087150 6.580330 5.794590 4.339840 8.648463 3.823085 6.719037 6.241854 8.038447 3.800289 4.997567 2.507766 2.507769 1.438802 2.852132 0.000000 5.103726 9.907504 10.315595 8.787628 7.422662 6.268902 4.946559 8.977834 5.151721 6.689582 7.539448 8.011364 3.767484 6.554170 2.464810 4.250227 2.843239 1.391094 2.457667 0.000000 4.248581 10.004619 10.806688 9.021409 7.558576 6.594310 5.163104 9.418978 4.951764 7.292455 7.400068 8.631796 4.280621 6.234837 2.863373 3.760409 2.451621 2.457341 1.390937 1.439065 0.000000 6.991903 2.038046 2.603641 1.107975 2.173853 3.035691 4.331017 2.158755 4.830703 3.215712 3.065066 2.856112 5.465119 4.304405 6.731133 6.211753 7.080308 7.928545 8.485977 9.157168 9.405529 0.000000 7.533144 2.642986 2.122286 2.160522 2.867213 3.217828 4.509300 1.121068 5.282229 2.967621 3.984822 2.151782 5.390368 5.052105 6.707112 6.599554 7.267932 7.754000 8.671971 9.036533 9.447879 3.063689 0.000000 6.520632 5.356889 4.523135 3.928937 3.456923 2.226084 2.804110 3.487782 4.246577 1.094046 4.681134 2.124095 2.712709 4.996342 4.062869 5.173286 5.175445 4.718369 6.501419 6.103921 6.880987 4.170934 3.930794 0.000000 4.880146 2.519979 5.113702 2.737189 2.177097 3.449407 3.961738 4.144564 3.447759 4.659641 1.094714 4.931145 5.378916 2.164401 6.218936 4.650238 5.926971 7.642940 7.157969 8.585338 8.371436 3.147246 4.284779 5.604746 0.000000 8.389596 4.650580 2.582039 3.457105 3.977187 3.492996 4.711086 2.232851 5.980333 2.159306 5.407439 1.094544 5.042704 6.250126 6.440476 7.167033 7.432019 7.143222 8.816251 8.531918 9.287674 3.657142 2.791445 2.486002 5.995728 0.000000 5.307249 6.517580 6.332691 5.205874 4.175011 2.776286 2.182950 5.086209 3.476840 2.679553 4.951779 3.961027 1.093983 4.688378 2.155881 3.891768 3.468149 2.702265 4.661449 4.087575 4.897443 5.575628 5.281597 2.037400 6.027759 4.447855 0.000000 2.475048 4.918536 7.166246 4.726028 3.452254 3.966816 3.496434 5.933943 2.185773 5.443112 2.166963 6.240099 4.660338 1.093348 4.933734 2.725821 4.133643 6.347427 5.095870 6.971112 6.431651 5.140843 5.974857 6.074160 2.511511 7.324205 5.631325 0.000000 6.888268 0.993294 3.400330 2.024777 2.661589 3.870747 4.943242 2.723188 5.042472 4.454810 2.890234 4.055774 6.222156 4.160692 7.349203 6.374259 7.437880 8.648967 8.778786 9.777074 9.835009 2.870576 2.486067 5.542573 2.545167 4.933669 6.522648 4.754969 0.000000 5.868950 8.906410 8.774875 7.636796 6.484844 5.140927 4.142631 7.541344 4.949010 5.133636 7.000922 6.373757 2.728053 6.365315 2.188746 4.624448 3.476733 1.096239 3.948370 2.163591 3.455376 7.981437 7.660676 4.349516 8.095012 6.716825 2.468800 7.081101 8.848496 0.000000 2.522263 9.268711 10.637320 8.528913 7.003508 6.401701 4.974437 9.227185 4.162606 7.468178 6.448203 8.755831 4.674524 5.108359 3.492287 2.752580 2.188039 3.945901 1.093799 3.457332 2.167888 8.926740 9.228189 7.360407 7.256943 9.600017 5.615202 4.969560 9.060314 5.042140 0.000000 9.063626 2.462580 0.993673 2.525232 4.009465 4.738885 6.174718 1.995068 6.838214 4.396912 4.985008 3.265327 7.170757 6.314964 8.535523 8.242932 9.044794 9.624114 10.477444 10.932655 11.321274 2.655756 2.436121 5.338198 4.879087 3.556148 7.045363 7.135562 2.965512 9.507644 10.976792 0.000000 6.172500 10.876676 11.109099 9.713891 8.395188 7.182967 5.921751 9.806469 6.222547 7.458625 8.586060 8.750803 4.656919 7.634240 3.458425 5.345493 3.938370 2.159711 3.439724 1.095267 2.194593 10.068412 9.865313 6.768621 9.642757 9.174118 4.791988 8.065941 10.751840 2.495924 4.351703 11.775506 0.000000 4.911636 11.030353 11.896297 10.080805 8.603931 7.674659 6.235874 10.504035 5.931711 8.387482 8.371023 9.726624 5.375658 7.151216 3.958328 4.660006 3.447607 3.439808 2.158455 2.195081 1.095122 10.460189 10.516571 7.964628 9.307865 10.377033 5.972571 7.240241 10.843256 4.348508 2.503005 12.399933 2.514033 0.000000 C18H13FO2 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 0 267.18980319999986 AuxInfo=1/0/N:20,21,18,19,14,11,10,12,13,15,17,6,9,5,7,8,16,4,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3/rA:34FOOCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s3s4;s7;s6;s5;s8s10;s7;s9s11;s13;s1s9;s15s16;s15;s17;s18;s19s20;s4;s8;s10;s11;s12;s13;s14;s2;s18;s19;s3;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7591137 0.1669866 0.1377218 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= 11628 NPrTT= 60511 LenC2= 10067 LenP2D= 32916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -942.547703856008 -942.641448695327 -0.093744839319 -942.745871665976 -0.104422970649 -942.234955062535 0.510916603442 -942.757041141031 -0.522086078497 -942.814451188353 -0.057410047321 -942.815403325343 -0.000952136990 -942.815487330097 -0.000084004754 -942.815528490198 -0.000041160102 -942.815532190963 -0.000003700764 -942.815593060839 -0.000060869877 -942.815593163239 -0.000000102400 -942.815593069072 0.000000094167 -942.815593384321 -0.000000315250 -942.815593397797 -0.000000013476 -942.815593398405 -0.000000000608 -942.815593398518 -0.000000000113 -942.815593398541 -0.000000000023 -942.815593399 18 9.382153068540e+02 -5.264598522105e+03 1.851537352390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728676. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.22D+03 2.32D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.53D+02 2.87D+00. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.06D+00 9.77D-02. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 8.43D-04 1.86D-03. 89 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.75D-07 2.75D-05. 14 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 1.68D-11 4.02D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 4.89D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.796 -13.731 218.905 2.592 1.219 88.232 750.434 -15.988 549.591 9.743 2.310 142.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2894.900S 2017-10-12T11:55:32.000+02:00 -24.28306 -18.78255 -18.76252 -9.99556 -9.96903 -9.96571 -9.93745 -9.93575 -9.93479 -9.93466 -9.93450 -9.93022 -9.91982 -9.91968 -9.91968 -9.91931 -9.91918 -9.91885 -9.91825 -9.91818 -9.91817 -1.11031 -0.95501 -0.92828 -0.82127 -0.79632 -0.76386 -0.73842 -0.71968 -0.69793 -0.69160 -0.66517 -0.65067 -0.59987 -0.59190 -0.57097 -0.55502 -0.54990 -0.50985 -0.50258 -0.48891 -0.47346 -0.47177 -0.44899 -0.44603 -0.43286 -0.42702 -0.42057 -0.40883 -0.40528 -0.39847 -0.38901 -0.38247 -0.37697 -0.36708 -0.35787 -0.35441 -0.34943 -0.33926 -0.33795 -0.32091 -0.31420 -0.30785 -0.29582 -0.28988 -0.28341 -0.28249 -0.25969 -0.25134 -0.23461 -0.22974 -0.21489 -0.18289 -0.10896 -0.06786 -0.05902 -0.02625 0.00012 0.01213 0.03521 0.04100 0.06181 0.08227 0.08609 0.08776 0.09858 0.10861 0.11189 0.12329 0.12830 0.13158 0.14303 0.14695 0.15006 0.16161 0.16268 0.17342 0.18524 0.18622 0.19061 0.20288 0.20871 0.21719 0.22541 0.22595 0.23829 0.24423 0.24888 0.25121 0.25872 0.27334 0.27856 0.28148 0.28684 0.29182 0.30166 0.30813 0.31044 0.31482 0.32527 0.33161 0.34035 0.34142 0.34374 0.34655 0.35398 0.35620 0.36490 0.36584 0.37071 0.37251 0.37532 0.37987 0.38507 0.39044 0.39497 0.40301 0.41514 0.41962 0.42324 0.42502 0.42883 0.44045 0.45493 0.47113 0.47826 0.48394 0.48733 0.49438 0.51168 0.52410 0.53259 0.53912 0.54359 0.56201 0.56892 0.57268 0.57883 0.58917 0.60476 0.61965 0.62918 0.63875 0.64727 0.66333 0.67927 0.70449 0.71061 0.73461 0.73838 0.78826 0.79515 0.80605 0.81977 0.85513 0.86570 0.87742 0.89427 0.91136 0.92336 0.92461 0.93100 0.93592 0.94424 0.95836 0.97558 0.98981 0.99351 1.01159 1.01387 1.02301 1.05711 1.06613 1.07995 1.10578 1.12609 1.13988 1.14980 1.15963 1.18054 1.18908 1.21344 1.23258 1.24192 1.25234 1.29622 1.30101 1.34104 1.38761 1.43570 1.44610 1.46098 1.64973 1.75072 1.92629 22.23921 22.43294 22.46881 22.50549 22.55663 22.55920 22.58571 22.59491 22.61011 22.65219 22.67783 22.70113 22.72522 22.74381 22.74621 22.77537 22.78038 22.80628 41.46168 41.53729 52.98446 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 F O O C C C C 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 -0.196127 -0.435629 -0.446025 -0.273948 0.188657 0.084953 0.341240 -0.134248 0.215497 -0.308958 -0.387957 -0.241621 -0.736740 -0.439383 0.513265 -0.053548 0.179259 -0.447417 -0.380458 -0.238282 -0.234144 0.282040 0.208200 0.224000 0.274505 0.256777 0.236575 0.271927 0.337062 0.248332 0.268712 0.358073 0.231323 0.234089 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 18 19 20 21 F O O C C C C C C C C C C C C C C C C C C -0.196127 -0.098568 -0.087952 0.008092 0.188657 0.084953 0.341240 0.073952 0.215497 -0.084958 -0.113452 0.015157 -0.500164 -0.167456 0.513265 -0.053548 0.179259 -0.199086 -0.111747 -0.006959 -0.000055 0.00000 6.55105980e-01 -3.74052515e-01 5.41129597e-01 3.78795594e+02 -1.37313832e+01 2.18904830e+02 2.59167155e+00 1.21861333e+00 8.82320555e+01 -8.3683 -0.0006 -0.0005 0.0007 4.8619 10.4677 48.4324 55.3636 95.8592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.4062 55.3609 95.8580 115.4261 129.7640 154.6994 210.6731 235.3752 250.1665 256.6652 268.7321 290.6853 304.4824 325.0452 369.4717 403.7599 421.9710 427.7658 458.0603 470.3438 480.1989 493.6793 515.4339 524.8396 540.0735 571.6983 577.9586 590.0180 624.9809 644.8180 680.8314 720.1875 759.2219 760.4481 785.2069 789.6088 816.4367 826.8804 853.1111 863.3833 881.7454 911.3236 916.7400 955.3941 962.8328 970.3161 973.2212 987.7348 994.9700 1016.4582 1022.6869 1038.4365 1073.8338 1094.8367 1150.1337 1159.2635 1172.0794 1177.8092 1195.5588 1221.6186 1231.1689 1235.0680 1244.4388 1259.7538 1284.5656 1319.2562 1334.7630 1344.2473 1356.0582 1365.3807 1393.2634 1402.8804 1410.5638 1424.8848 1439.6956 1451.7964 1483.6495 1541.3220 1556.6900 1580.2468 1616.4171 1638.6857 1640.2234 2850.9593 3007.6890 3125.9633 3140.9169 3142.0753 3146.1109 3154.9454 3157.7048 3172.2255 3172.6468 3173.3761 3525.7144 3527.9098 5.5508 6.2365 4.6386 5.2732 6.2541 5.2924 5.2087 5.4830 4.6726 6.0179 5.9045 7.7681 3.7151 3.9324 1.1911 5.7444 6.0203 3.0568 2.8340 3.1180 1.6919 3.4395 4.9915 3.9340 5.4891 4.9208 5.1635 3.5169 4.9979 3.9602 5.5952 2.2235 1.6504 3.3380 2.7338 2.5055 3.7763 3.5050 1.7535 1.5042 5.6785 4.0284 2.2994 2.6585 3.1841 1.8638 1.3877 1.3226 1.3294 2.2723 3.3057 4.3945 3.0151 2.3448 1.5842 1.2917 1.1869 1.2067 1.4065 1.4533 1.5157 1.1710 1.6228 1.7940 2.8723 1.6095 2.4161 2.1406 1.2198 1.9947 2.9420 2.6349 2.6050 5.9321 4.8078 3.0730 3.1621 6.9162 7.3077 6.3239 7.0105 7.4872 7.2717 1.0793 1.0831 1.0867 1.0896 1.0870 1.0879 1.0892 1.0949 1.0987 1.0975 1.0986 1.0653 1.0654 0.0077 0.0113 0.0251 0.0414 0.0620 0.0746 0.1362 0.1790 0.1723 0.2336 0.2512 0.3867 0.2029 0.2448 0.0958 0.5517 0.6316 0.3296 0.3503 0.4064 0.2299 0.4939 0.7813 0.6385 0.9433 0.9476 1.0162 0.7213 1.1502 0.9702 1.5281 0.6795 0.5605 1.1373 0.9931 0.9204 1.4831 1.4119 0.7519 0.6606 2.6012 1.9712 1.1385 1.4297 1.7392 1.0339 0.7744 0.7603 0.7754 1.3832 2.0370 2.7920 2.0484 1.6560 1.2347 1.0227 0.9606 0.9863 1.1845 1.2779 1.3536 1.0524 1.4807 1.6774 2.7925 1.6504 2.5362 2.2790 1.3216 2.1910 3.3648 3.0553 3.0538 7.0961 5.8714 3.8162 4.1010 9.6807 10.4336 9.3043 10.7921 11.8456 11.5263 5.1686 5.7730 6.2562 6.3332 6.3228 6.3442 6.3877 6.4320 6.5142 6.5085 6.5181 7.8022 7.8130 0.3442 1.1941 1.9452 2.1104 1.1776 0.9479 4.5158 4.2724 5.7557 1.6139 4.0948 2.5015 1.5118 1.6898 72.6283 0.4568 1.6544 0.8114 14.6643 59.3059 152.1431 22.8347 0.8342 20.7097 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