Gaussian 09 GINC-KIMIK2023 CBGUSER 000238438 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,7,12,5,6,10,11,13,14,4,8,9,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s8;s8;s1;s3s10;s3s11;s12;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28970.inp" -scrdir="/scratch/" chk=000238438.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 000238438 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 14 15 15 15 9 12 9 13 14 5 7 9 16 6 17 18 8 19 20 21 22 23 10 11 13 24 14 25 15 26 27 28 29 30 31 32 1.3775 1.4618 1.2067 1.3586 1.3596 1.539 1.5271 1.5229 1.1219 1.5355 1.1103 1.1085 1.5026 1.1123 1.1098 1.0999 1.0964 1.0973 1.4026 1.4036 1.4035 1.0863 1.4024 1.0872 1.5148 1.1047 1.1051 1.0963 1.0964 1.0967 1.097 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 5 5 5 7 7 9 4 4 4 6 6 17 5 5 5 8 8 19 4 4 4 21 21 22 6 6 10 1 1 2 8 8 13 8 8 14 1 1 1 15 15 26 3 3 10 3 3 11 12 12 12 30 30 31 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 14 7 9 16 9 16 16 6 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 10 11 11 2 4 4 13 24 24 14 25 25 15 26 27 26 27 27 10 28 28 11 29 29 30 31 32 31 32 32 118.4683 117.7438 111.8025 108.6717 109.4234 108.6701 109.3472 108.8748 111.8073 109.9827 109.3839 110.2446 109.7357 105.4903 110.6783 110.2391 110.0243 110.1793 110.8908 104.6761 111.6545 111.3553 111.6267 107.5162 107.1085 107.3345 120.8139 120.5048 118.6811 122.0686 108.0213 129.9098 118.8625 120.8904 120.2471 118.8976 120.7226 120.3796 109.8194 108.5383 101.0084 112.5737 113.2857 110.9154 122.9251 115.9366 121.1383 122.8896 115.9132 121.1972 111.3964 111.6891 111.1092 107.6927 107.3182 107.4188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 9 14 14 13 13 7 7 7 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 7 7 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 12 12 12 13 13 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 2 4 15 26 27 10 28 11 29 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 13 24 13 24 14 25 14 25 3 28 3 28 3 29 3 29 30 31 32 30 31 32 30 31 32 -1.2757 178.5226 -78.3419 45.1096 161.7775 -0.0205 179.9723 0.0685 -179.9395 -171.4693 65.7061 -49.7108 68.5892 -54.2354 -169.6522 -50.1772 -173.0018 71.5814 -62.4684 57.7262 177.6705 57.4739 177.6686 -62.3871 176.1954 -63.6099 56.3343 -108.1042 71.6729 130.0251 -50.1978 11.0067 -169.2162 -176.1187 -53.9686 60.9781 -53.4431 68.7069 -176.3464 62.3255 -175.5245 -60.5778 -99.9823 79.851 137.8327 -42.334 22.4165 -157.7502 179.983 0.0095 0.1467 -179.8268 -179.9391 -0.0815 -0.1023 179.7553 -0.0877 179.9199 179.8859 -0.1065 -0.0067 -179.9982 -179.8648 0.1436 -172.7609 -52.289 67.6369 66.1864 -173.3416 -53.4158 -60.6696 59.8024 179.7282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7083 LenP2D= 23356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00164 0.00236 0.00259 0.00403 0.00465 0.00650 0.01538 0.02021 0.02033 0.02056 0.02075 0.02117 0.02185 0.02195 0.02526 0.03476 0.03857 0.04135 0.04199 0.04378 0.04742 0.05029 0.05400 0.05528 0.05551 0.05633 0.05760 0.05803 0.06124 0.08333 0.09231 0.11148 0.12146 0.12690 0.13339 0.14537 0.15388 0.15603 0.15772 0.15982 0.16003 0.16022 0.16050 0.16136 0.16300 0.16540 0.16909 0.20639 0.21526 0.22063 0.22545 0.22861 0.23460 0.24072 0.25060 0.26722 0.27904 0.28686 0.29811 0.30076 0.31060 0.31649 0.32338 0.32374 0.32575 0.32617 0.32850 0.33132 0.33170 0.33460 0.33713 0.33924 0.34062 0.34089 0.34120 0.34143 0.34635 0.34744 0.35172 0.35222 0.35671 0.41215 0.43749 0.44811 0.45771 0.47884 0.52110 0.53660 0.75550 RFO step: Lambda=-8.67251516D-09. 1 2 0.00057479 0.00000015 0.00000009 0.00000000 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 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 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 2.64075 2.83007 2.37047 2.58228 2.58608 2.92086 2.94004 2.88984 2.09239 2.93716 2.09038 2.09222 2.86957 2.09088 2.09227 2.08837 2.08739 2.08544 2.67860 2.68273 2.67201 2.07163 2.66789 2.07158 2.89328 2.08658 2.08201 2.07188 2.07160 2.08980 2.08562 2.08421 2.03783 2.03297 1.94540 1.93641 1.92405 1.89708 1.88623 1.87243 1.97969 1.89918 1.89799 1.90414 1.90862 1.87115 1.95299 1.89240 1.90729 1.91005 1.92165 1.87770 1.93240 1.91709 1.93894 1.88727 1.89523 1.89164 2.13101 2.11023 2.04158 2.14917 1.92987 2.20364 2.08821 2.10321 2.09176 2.08740 2.10100 2.09476 1.93056 1.89449 1.80811 1.94331 1.95668 1.92539 2.15770 2.01885 2.10664 2.15852 2.01770 2.10696 1.91507 1.93601 1.93360 1.88849 1.88715 1.90229 0.00543 -3.10385 -1.52180 0.61509 2.66156 0.00085 -3.13830 -0.00135 3.13756 -3.01132 1.14909 -0.88368 1.15504 -0.96773 -3.00050 -0.91663 -3.03940 1.21101 -1.03960 1.04353 3.13623 1.09997 -3.10008 -1.00739 3.12672 -1.07333 1.01937 -2.72520 0.44994 1.41299 -1.69505 -0.62263 2.55251 -3.09664 -0.98837 1.05356 -0.97665 1.13163 -3.10963 1.06483 -3.11009 -1.06815 -1.78030 1.33147 2.40489 -0.76652 0.34445 -2.82696 3.11346 -0.03312 0.00058 3.13718 -3.11429 0.03469 -0.00104 -3.13525 -0.00050 3.13853 -3.13714 0.00189 0.00150 -3.13728 3.13574 -0.00304 -3.05820 -0.97259 1.14254 1.11688 -3.08069 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-0.00021 -0.00021 -0.00020 0.00020 0.00035 0.00026 0.00041 0.00027 0.00042 0.00040 0.00034 0.00040 0.00040 0.00034 0.00040 0.00036 0.00030 0.00036 0.00061 0.00049 0.00069 0.00057 0.00060 0.00048 -0.00013 -0.00015 -0.00001 -0.00004 0.00014 0.00009 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00003 -0.00002 -0.00056 -0.00055 -0.00047 -0.00064 -0.00062 -0.00055 -0.00055 -0.00054 -0.00046 2.64069 2.83006 2.37046 2.58228 2.58607 2.92088 2.94004 2.88990 2.09239 2.93716 2.09037 2.09223 2.86956 2.09087 2.09227 2.08837 2.08738 2.08544 2.67862 2.68272 2.67201 2.07163 2.66790 2.07158 2.89322 2.08660 2.08202 2.07188 2.07160 2.08980 2.08562 2.08422 2.03780 2.03296 1.94537 1.93642 1.92409 1.89704 1.88622 1.87247 1.97974 1.89916 1.89801 1.90412 1.90860 1.87113 1.95289 1.89239 1.90733 1.91006 1.92168 1.87775 1.93241 1.91709 1.93896 1.88727 1.89520 1.89164 2.13102 2.11023 2.04157 2.14913 1.92994 2.20360 2.08821 2.10321 2.09175 2.08740 2.10102 2.09474 1.93072 1.89446 1.80807 1.94332 1.95662 1.92535 2.15770 2.01884 2.10664 2.15853 2.01770 2.10696 1.91502 1.93607 1.93367 1.88849 1.88706 1.90228 0.00537 -3.10377 -1.52168 0.61531 2.66169 0.00087 -3.13828 -0.00137 3.13760 -3.01169 1.14872 -0.88402 1.15474 -0.96804 -3.00078 -0.91702 -3.03979 1.21065 -1.03980 1.04334 3.13604 1.09973 -3.10032 -1.00761 3.12651 -1.07354 1.01917 -2.72500 0.45029 1.41325 -1.69464 -0.62236 2.55293 -3.09624 -0.98803 1.05396 -0.97625 1.13196 -3.10923 1.06518 -3.10979 -1.06779 -1.77969 1.33196 2.40558 -0.76596 0.34506 -2.82647 3.11333 -0.03327 0.00056 3.13714 -3.11415 0.03478 -0.00102 -3.13527 -0.00051 3.13852 -3.13713 0.00190 0.00149 -3.13734 3.13577 -0.00307 -3.05876 -0.97313 1.14207 1.11624 -3.08132 -0.96612 -1.05019 1.03544 -3.13255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.002316 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.333354e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 12 13 14 15 15 15 9 12 9 13 14 5 7 9 16 6 17 18 8 19 20 21 22 23 10 11 13 24 14 25 15 26 27 28 29 30 31 32 1.3974 1.4976 1.2544 1.3665 1.3685 1.5457 1.5558 1.5292 1.1072 1.5543 1.1062 1.1072 1.5185 1.1064 1.1072 1.1051 1.1046 1.1036 1.4175 1.4196 1.414 1.0963 1.4118 1.0962 1.5311 1.1042 1.1018 1.0964 1.0962 1.1059 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 5 5 5 7 7 9 4 4 4 6 6 17 5 5 5 8 8 19 4 4 4 21 21 22 6 6 10 1 1 2 8 8 13 8 8 14 1 1 1 15 15 26 3 3 10 3 3 11 12 12 12 30 30 31 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 12 14 7 9 16 9 16 16 6 17 18 17 18 18 8 19 20 19 20 20 21 22 23 22 23 23 10 11 11 2 4 4 13 24 24 14 25 25 15 26 27 26 27 27 10 28 28 11 29 29 30 31 32 31 32 32 116.7593 116.4806 111.4631 110.9481 110.2402 108.6945 108.0731 107.2822 113.4279 108.815 108.7471 109.099 109.3559 107.2091 111.8979 108.4267 109.2799 109.4381 110.1023 107.5842 110.7182 109.8414 111.0931 108.1327 108.5885 108.3828 122.0979 120.9073 116.974 123.1385 110.5732 126.2592 119.6454 120.5051 119.8489 119.599 120.3786 120.0211 110.6128 108.5465 103.5972 111.3432 112.1097 110.3166 123.6268 115.6713 120.7017 123.6742 115.6055 120.7201 109.7255 110.9251 110.7871 108.2024 108.1255 108.9933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 9 14 14 13 13 7 7 7 9 9 9 16 16 16 5 5 5 9 9 9 16 16 16 5 5 7 7 16 16 4 4 4 17 17 17 18 18 18 5 5 19 19 20 20 6 6 11 11 6 6 10 10 8 8 24 24 8 8 25 25 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 9 12 12 12 13 13 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 4 15 26 27 10 28 11 29 6 17 18 6 17 18 6 17 18 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 10 11 10 11 10 11 13 24 13 24 14 25 14 25 3 28 3 28 3 29 3 29 30 31 32 30 31 32 30 31 0.3112 -177.8378 -87.1925 35.2423 152.4963 0.0485 -179.8116 -0.0776 179.7688 -172.5361 65.8381 -50.6309 66.1789 -55.4469 -171.9159 -52.5192 -174.145 69.386 -59.5648 59.7901 179.6928 63.0234 -177.6217 -57.719 179.1479 -61.4972 58.4055 -156.1426 25.7796 80.9585 -97.1193 -35.6744 146.2479 -177.4246 -56.6295 60.3646 -55.9576 64.8375 -178.1685 61.0101 -178.1948 -61.2007 -102.0037 76.2878 137.7901 -43.9184 19.7357 -161.9728 178.3882 -1.8976 0.033 179.7472 -178.4357 1.9874 -0.0597 -179.6366 -0.0287 179.8246 -179.7448 0.1085 0.0862 -179.7527 179.6645 -0.1743 -175.2221 -55.7251 65.4628 63.9923 -176.5107 -55.3228 -60.1399 59.357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,7,12,5,6,10,11,13,14,4,8,9,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s8;s8;s1;s3s10;s3s11;s12;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262484 0.000000 7.494970 7.332242 0.000000 2.348370 2.476555 6.566690 0.000000 3.315227 3.149050 5.071744 1.538951 0.000000 3.341359 3.811142 4.322926 2.545969 1.535535 0.000000 3.491441 2.999471 7.524336 1.527103 2.538923 3.899337 0.000000 4.751600 4.893091 2.820375 3.870879 2.499000 1.502556 5.036630 0.000000 1.377541 1.206693 7.038136 1.522892 2.487607 3.058805 2.477941 4.369697 0.000000 5.844872 6.179707 2.426608 4.789406 3.427900 2.526669 5.848733 1.402594 5.542708 0.000000 5.285942 4.971777 2.426150 4.604343 3.242954 2.523693 5.680683 1.403639 4.775782 2.413960 0.000000 1.461803 2.727792 8.277436 3.734802 4.581403 4.432436 4.753536 5.692577 2.440129 6.870262 5.986373 0.000000 7.118503 7.258917 1.358587 6.067829 4.618698 3.803894 7.045129 2.416107 6.755301 1.403506 2.753737 8.053965 0.000000 6.683322 6.300539 1.359635 5.927203 4.487233 3.801454 6.910229 2.416503 6.164054 2.754505 1.402413 7.341931 2.326836 0.000000 2.435813 3.172267 7.550670 4.394861 4.774876 4.294841 5.591569 5.256029 3.118911 6.493683 5.282142 1.514830 7.512358 6.532893 0.000000 2.336270 3.315066 6.914688 1.121865 2.185230 2.717074 2.173882 4.146811 2.164064 4.864433 5.114867 3.794205 6.233121 6.422597 4.591959 0.000000 3.764673 2.900019 4.926701 2.183807 1.110309 2.184159 2.838980 2.705721 2.683110 3.796614 2.952958 4.833273 4.760207 4.142827 4.857866 3.106532 0.000000 4.253653 4.117645 5.033268 2.174783 1.108550 2.176319 2.703193 2.767347 3.446240 3.275257 3.667438 5.597533 4.414285 4.701269 5.859358 2.590739 1.766102 0.000000 2.717906 3.334211 4.820109 2.754385 2.185610 1.112330 4.221562 2.155932 2.675960 3.345165 2.727530 3.552677 4.503185 4.081643 3.224385 2.957532 2.587595 3.100773 0.000000 3.470223 4.476225 4.833018 2.805265 2.180931 1.109764 4.165649 2.162975 3.507598 2.657887 3.416834 4.637257 4.043760 4.559806 4.673481 2.512057 3.103075 2.520030 1.759076 0.000000 3.973614 2.785818 7.532081 2.186629 2.830027 4.287196 1.099871 5.242676 2.720149 6.160731 5.633836 5.060160 7.232478 6.804649 5.757431 3.104208 2.684347 3.058991 4.545842 4.789411 0.000000 4.364410 4.040530 7.492918 2.180261 2.786731 4.167412 1.096399 5.158540 3.448909 5.734065 5.934030 5.712705 6.894297 7.054422 6.516288 2.546210 3.202808 2.492197 4.731617 4.302655 1.771355 0.000000 3.532028 3.259621 8.552025 2.184317 3.501463 4.716328 1.097286 5.975173 2.758527 6.796473 6.640382 4.674045 8.043156 7.915389 5.753442 2.503696 3.845451 3.723735 4.897116 4.856678 1.767437 1.767210 0.000000 5.887982 6.499922 3.398946 4.760696 3.586794 2.753383 5.782397 2.170652 5.698319 1.086287 3.408650 7.020209 2.164679 3.840240 6.829007 4.610804 4.213691 3.256443 3.670501 2.453667 6.264184 5.543516 6.659505 0.000000 4.846467 4.252926 3.400575 4.417655 3.260624 2.745483 5.470251 2.170587 4.273327 3.408266 1.087197 5.375112 3.840459 2.165854 4.588551 5.069378 2.745019 3.931663 2.595642 3.776140 5.297993 5.904903 6.367278 4.323429 0.000000 2.093785 2.520996 8.963366 4.047447 5.031376 5.160343 4.760746 6.409111 2.621513 7.646635 6.595879 1.104654 8.811455 7.950186 2.190818 4.276765 5.129072 6.036517 4.341979 5.471424 4.909266 5.804026 4.541913 7.835671 5.877952 0.000000 1.993756 3.735054 8.919198 4.318356 5.256367 4.983547 5.339184 6.294654 3.250390 7.351152 6.735995 1.105101 8.582101 8.080257 2.199889 4.097581 5.675130 6.196396 4.149176 4.955264 5.806946 6.223903 5.130370 7.372728 6.228518 1.820192 0.000000 8.020741 8.265424 2.085779 6.900479 5.487006 4.704706 7.820914 3.421052 7.698853 2.182425 3.849385 9.000911 1.096292 3.301290 8.501181 6.968364 5.709742 5.135390 5.460984 4.767456 8.065320 7.554750 8.808746 2.517601 4.935668 9.789392 9.464709 0.000000 7.320333 6.712222 2.086508 6.678552 5.288482 4.701733 7.602755 3.421950 6.752930 3.850215 2.182125 7.835676 3.300998 1.096373 6.902614 7.270545 4.770886 5.573171 4.832023 5.539479 7.368861 7.815329 8.599476 4.935471 2.520143 8.366177 8.638345 4.166863 0.000000 3.395685 4.042419 8.357629 5.460821 5.864902 5.344103 6.600191 6.220043 4.128415 7.443318 6.139618 2.170149 8.395785 7.308639 1.096679 5.632746 5.900344 6.952729 4.252488 5.697590 6.726780 7.556063 6.683835 7.804452 5.400486 2.590900 2.566801 9.381358 7.579495 0.000000 2.655521 3.766839 6.900978 4.438038 4.596491 3.787772 5.811224 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7.081399 6.473249 2.513134 3.220396 2.501706 4.769830 4.345668 1.789201 0.000000 2.830095 3.713222 8.649432 2.207751 3.526237 4.785461 1.103566 6.053086 2.744835 6.919697 6.697509 4.053565 8.156086 7.974012 5.307174 2.511221 3.837962 3.745038 4.960505 4.933660 1.793505 1.790770 0.000000 6.714239 6.117526 3.426493 4.876094 3.702505 2.801995 5.937217 2.188271 5.811940 1.096259 3.425790 7.889851 2.178089 3.855448 7.816709 4.732835 4.338434 3.396390 3.700438 2.479024 6.377782 5.692843 6.822811 0.000000 5.726860 3.765948 3.428266 4.475546 3.275238 2.777331 5.501696 2.188867 4.435281 3.424616 1.096234 6.350505 3.856396 2.177957 6.355726 5.157966 2.730081 3.913742 2.623440 3.812820 5.270003 5.918331 6.409028 4.353714 0.000000 2.124611 2.444319 9.281339 4.041547 5.061355 5.455196 4.514732 6.704846 2.580631 7.991745 6.859160 1.104173 9.150121 8.217020 2.189498 4.454104 4.994510 6.031986 4.728474 5.861133 4.530134 5.599654 4.234084 8.215372 6.096924 0.000000 2.057302 3.756743 10.326078 4.424826 5.752443 6.136002 4.789363 7.561095 3.281178 8.694049 8.002030 1.101750 9.980534 9.405438 2.197222 4.433958 5.986988 6.585560 5.533236 6.234211 5.137849 5.755839 4.176949 8.696129 7.400834 1.810475 0.000000 8.906056 7.846325 2.089837 6.994943 5.577930 4.752635 7.931101 3.447308 7.829937 2.187327 3.857013 9.980511 1.096391 3.302781 9.853521 7.071263 5.822876 5.230316 5.494821 4.802837 8.128182 7.653649 8.929649 2.519386 4.951926 10.139711 10.880610 0.000000 8.218916 6.268374 2.090747 6.733654 5.315661 4.738673 7.624394 3.447216 6.913139 3.855952 2.185434 8.866147 3.301788 1.096245 8.789422 7.350936 4.796847 5.566014 4.864727 5.577650 7.328297 7.816056 8.631151 4.950768 2.520273 8.588451 9.920352 4.172597 0.000000 3.445157 4.168493 10.095268 5.598375 6.501943 6.321960 6.480464 7.547351 4.220755 8.720193 7.799699 2.170259 9.888325 9.116979 1.105874 5.615559 6.667291 7.513522 5.398250 6.464265 6.751420 7.464631 6.190757 8.850199 7.134250 2.553604 2.538732 10.817210 9.525328 0.000000 2.722971 4.042982 9.408124 4.698147 5.653548 5.363862 5.737821 6.706500 3.646789 7.709172 7.263008 2.183850 8.979718 8.612473 1.103662 4.408127 6.099137 6.554848 4.593169 5.239862 6.271670 6.571617 5.475231 7.652286 6.817550 3.106805 2.550905 9.814347 9.206101 1.789845 0.000000 2.797981 2.903949 8.312345 4.383144 5.003316 4.638058 5.539133 5.791821 3.071965 6.976022 6.043803 2.181546 8.113994 7.357687 1.102918 4.474948 5.177663 6.051119 3.657498 4.859607 5.808548 6.467207 5.537137 7.169736 5.432522 2.513327 3.110036 9.053553 7.809571 1.788373 1.796336 0.000000 1.2018181 0.2353719 0.2179907 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 6941 LenP2D= 22730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.484581990809 -671.518651255827 -0.034069265018 -671.688485888085 -0.169834632258 -671.050805527941 0.637680360144 -671.725336835857 -0.674531307916 -671.789735869469 -0.064399033612 -671.790888666433 -0.001152796965 -671.790959384192 -0.000070717759 -671.790972955564 -0.000013571372 -671.790975537326 -0.000002581762 -671.791057859302 -0.000082321976 -671.791057962686 -0.000000103384 -671.791057976581 -0.000000013895 -671.791058047111 -0.000000070530 -671.791058056104 -0.000000008993 -671.791058056435 -0.000000000331 -671.791058056472 -0.000000000037 -671.791058056500 -0.000000000028 -671.791058056 18 6.690803116861e+02 -3.507964268206e+03 1.195768620166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22203033e+00 -1.99696905e-01 -7.84886801e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000548316 -0.003672527 -0.021324170 0.004900271 0.005736417 0.070189893 -0.011259310 0.003367531 0.002035733 0.001763305 -0.005526152 -0.002690682 -0.002984969 -0.004944778 0.002950244 0.005048985 0.006954856 -0.005202128 0.001621029 -0.008231169 0.005001923 0.010237327 0.001123873 -0.006699904 -0.008302146 -0.012216437 -0.062077323 -0.005246139 -0.000900791 -0.001523819 -0.002373262 0.001865623 0.004561266 0.008879065 0.000949603 -0.005130263 -0.005680200 -0.001050601 -0.001716842 -0.002936531 0.002158267 0.004303242 -0.004008568 0.007317645 0.006391710 -0.001460990 0.003141242 0.010728858 0.001858837 0.000623614 -0.001340157 0.000788321 0.000465089 -0.001377560 -0.002196108 -0.002869903 0.001994135 -0.001341613 -0.002122135 0.001891981 -0.000955826 0.001663848 0.003216145 -0.003936341 -0.003233806 -0.003146918 0.005142853 -0.000980232 -0.001215429 0.001542309 -0.002766103 -0.005531335 0.004332385 0.002105881 0.003597543 0.001319897 0.002809414 0.000493024 0.002892059 0.004894050 0.004735479 -0.000191226 0.000182889 0.000017740 -0.000095174 0.000105817 -0.000148731 0.004292308 0.003998725 0.000252737 -0.001448809 0.000400866 -0.005597794 0.000346578 -0.001350618 0.002361403 0.070189893 0.010655488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.800949886297 -671.800967008128 -0.000017121831 -671.800966984773 0.000000023356 -671.800967070887 -0.000000086115 -671.800967103188 -0.000000032300 -671.800967109473 -0.000000006286 -671.800967109600 -0.000000000126 -671.800967109602 -0.000000000003 -671.800967109611 -0.000000000009 -671.800967110 9 6.684572543885e+02 -3.457572823394e+03 1.171083632757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85926 0.95188 0.89986 1.03360 1.16923 1.20779 0.20727 0.38487 0.42248 1.13253 0.85916 0.97459 0.85690 1.23623 1.10292 1.03945 0.42966 0.34438 0.27453 1.15981 0.83031 0.89499 0.74235 1.15097 0.83380 0.92396 0.26553 0.24170 -0.03552 1.17430 0.81406 0.72492 0.59303 0.86866 0.84806 0.91424 0.04191 0.02558 0.14156 1.17431 0.81420 0.72471 0.64136 0.85032 0.87979 0.92268 0.09147 0.12127 0.18901 1.17425 0.81414 0.71985 0.70652 0.86998 0.89493 0.91635 0.09376 0.15854 0.20752 1.17425 0.81429 0.72487 0.70928 0.92717 0.85481 0.92058 0.22747 0.14907 0.21431 1.17446 0.81397 0.76249 0.38067 0.91331 0.75288 0.89517 -0.17919 0.14712 -0.16894 1.17469 0.81388 0.80708 0.27048 0.79593 0.82457 0.79906 0.06467 0.10579 0.10957 1.17438 0.81404 0.75167 0.55470 0.91677 0.78698 0.91457 -0.00485 0.25323 0.20858 1.17437 0.81403 0.75171 0.55453 0.93000 0.78450 0.90585 0.08252 0.22764 0.11618 1.17444 0.81420 0.75075 0.60603 0.83623 0.80016 0.93668 0.13417 0.05954 0.15204 1.17444 0.81418 0.76871 0.49119 0.94200 0.76455 0.87066 0.17229 0.21187 0.12105 1.17444 0.81418 0.76829 0.49640 0.89815 0.77081 0.90873 0.14443 0.21648 0.14597 1.17423 0.81441 0.72799 0.67411 0.93176 0.86608 0.92017 0.22720 0.12236 0.20362 0.51152 0.25361 0.51095 0.25247 0.51324 0.27103 0.51086 0.25316 0.51340 0.28270 0.50920 0.26468 0.51017 0.26565 0.50970 0.25276 0.51434 0.25328 0.51265 0.24055 0.51034 0.25517 0.51604 0.25969 0.51666 0.24737 0.51658 0.24646 0.50690 0.27485 0.50863 0.26399 0.50864 0.24442 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.268658 -0.250341 -0.007911 -0.146317 -0.409122 -0.555833 -0.716092 0.508067 0.234280 -0.370074 -0.341337 -0.264260 -0.330937 -0.337862 -0.661936 0.234872 0.236584 0.215728 0.235975 0.203898 0.226117 0.224177 0.237543 0.232379 0.246800 0.234495 0.224270 0.235970 0.236961 0.218244 0.227380 0.246938 0.00000 1.78744955e+00 -3.27620599e-01 -6.86758918e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5432 -0.8327 -1.7456 4.9378 -99.7903 -87.3499 -87.7749 6.1757 3.0889 1.5485 -8.1519 4.2885 3.8635 6.1757 3.0889 1.5485 167.5910 -7.8854 12.5670 10.1783 5.8524 -6.4690 -31.8391 -2.6173 8.0181 -11.2679 -5716.2575 -931.8198 -428.4714 250.2365 102.1484 30.2781 -19.8415 -80.1375 -17.9570 -1033.7864 -913.3506 -230.7621 16.3526 -33.0580 -3.5818 0 -671.8009671 3.275E-9 6.648E-6 -6.0607739,3.1883666,2.8724073,4.5915163,2.2965347,1.1512772 C01 [X(C12H17N1O2)] 1.7874496 -0.3276206 -0.6867589 @ -0.000000866 -0.000008078 0.000021007 0.000004588 0.000000654 0.000004055 0.000000427 -0.000000157 -0.000001443 -0.000014710 -0.000003208 -0.000003830 -0.000001098 0.000008648 0.000001080 0.000000768 -0.000000425 -0.000003118 -0.000002020 -0.000000580 0.000003691 0.000007971 -0.000002729 0.000001166 0.000014245 0.000013191 -0.000008617 -0.000002385 -0.000006712 -0.000000543 0.000006424 0.000001663 -0.000007881 -0.000023650 0.000023422 -0.000016228 -0.000000962 -0.000004859 0.000001561 -0.000007225 0.000004310 -0.000004924 0.000013209 -0.000018278 0.000002085 0.000002926 -0.000009566 0.000003428 -0.000001708 -0.000002128 0.000001925 -0.000004098 -0.000004127 -0.000000623 0.000000692 -0.000003630 0.000000885 -0.000001452 -0.000002251 -0.000001677 0.000001798 0.000001627 0.000006696 0.000003505 0.000003441 0.000008046 0.000002051 -0.000001474 0.000006877 -0.000000017 -0.000002638 -0.000001029 -0.000003259 0.000003636 -0.000000112 0.000004995 0.000001850 0.000004437 0.000002164 -0.000001879 -0.000003942 0.000000704 -0.000002789 -0.000001784 -0.000000414 0.000000780 -0.000002917 -0.000004899 0.000002405 0.000002753 0.000002829 0.000004190 -0.000003792 -0.000000535 0.000005692 -0.000007231 190.13389999999993 AuxInfo=1/0/N:15,7,12,5,6,10,11,13,14,4,8,9,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s8;s8;s1;s3s10;s3s11;s12;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000238438 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,7,12,5,6,10,11,13,14,4,8,9,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s8;s8;s1;s3s10;s3s11;s12;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29961.inp" -scrdir="/scratch/" chk=000238438-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 000238438 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000154 0.000039 0.093535 0.030568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287017e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.2309556383 184 428 184 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,12,5,6,10,11,13,14,4,8,9,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s8;s8;s1;s3s10;s3s11;s12;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332990 0.000000 8.438631 6.906455 0.000000 2.406917 2.486194 6.665396 0.000000 3.724175 2.907023 5.155474 1.545654 0.000000 4.172282 3.325430 4.391530 2.591364 1.554279 0.000000 3.102046 3.352052 7.611024 1.555801 2.563075 3.961557 0.000000 5.629134 4.408748 2.873359 3.933191 2.546004 1.518510 5.107306 0.000000 1.397425 1.254399 7.209809 1.529235 2.533325 3.126398 2.506839 4.479767 0.000000 6.720546 5.749276 2.450830 4.884285 3.517426 2.569535 5.963096 1.417456 5.664930 0.000000 6.193850 4.489752 2.451204 4.667875 3.274862 2.556529 5.727418 1.419640 4.926616 2.418685 0.000000 1.497608 2.772336 9.330745 3.804156 4.967723 5.242775 4.423044 6.614205 2.465798 7.802417 6.980392 0.000000 8.024687 6.828532 1.366485 6.162865 4.706061 3.856629 7.147733 2.447693 6.896310 1.413966 2.761016 9.048182 0.000000 7.604195 5.848614 1.368494 5.997560 4.532869 3.846319 6.958298 2.447120 6.325725 2.760126 1.411785 8.375582 2.325452 0.000000 2.490266 3.361647 9.223086 4.555104 5.466587 5.295597 5.527561 6.583847 3.246824 7.728346 6.946415 1.531058 8.941250 8.299235 0.000000 2.470031 3.267961 7.030706 1.107244 2.190705 2.792073 2.171485 4.226981 2.137895 4.971770 5.202948 3.942430 6.341072 6.515025 4.530260 0.000000 4.085146 2.661766 5.023971 2.171528 1.106180 2.182782 2.839176 2.755347 2.727279 3.896016 2.978207 5.142286 4.864197 4.192920 5.717739 3.092440 0.000000 4.548557 3.962145 5.095904 2.171362 1.107153 2.186835 2.715595 2.799580 3.478137 3.368144 3.667633 5.895276 4.497154 4.715565 6.456384 2.575002 1.781603 0.000000 3.731836 2.703978 4.878203 2.796186 2.174208 1.106444 4.273510 2.156004 2.743150 3.369813 2.753981 4.553841 4.541153 4.120492 4.428178 3.057657 2.529036 3.089051 0.000000 4.291761 4.023072 4.894633 2.839178 2.185872 1.107181 4.228084 2.165043 3.536971 2.684579 3.446869 5.444284 4.085959 4.601240 5.400350 2.589964 3.094373 2.522099 1.786127 0.000000 3.597015 3.241475 7.562169 2.204158 2.818328 4.306175 1.105117 5.266263 2.783320 6.228166 5.624222 4.704419 7.284368 6.794036 5.878131 3.097993 2.647638 3.034634 4.548855 4.811200 0.000000 4.043233 4.327552 7.560172 2.192548 2.806438 4.214735 1.104600 5.213732 3.470750 5.836613 5.960766 5.436543 6.982770 7.081399 6.473249 2.513134 3.220396 2.501706 4.769830 4.345668 1.789202 0.000000 2.830095 3.713222 8.649432 2.207751 3.526237 4.785461 1.103566 6.053085 2.744835 6.919697 6.697509 4.053565 8.156086 7.974012 5.307174 2.511221 3.837962 3.745039 4.960505 4.933660 1.793505 1.790770 0.000000 6.714239 6.117527 3.426492 4.876094 3.702505 2.801995 5.937217 2.188271 5.811940 1.096259 3.425790 7.889851 2.178088 3.855448 7.816709 4.732835 4.338435 3.396389 3.700438 2.479024 6.377782 5.692843 6.822812 0.000000 5.726859 3.765948 3.428266 4.475546 3.275238 2.777331 5.501696 2.188867 4.435280 3.424616 1.096234 6.350504 3.856397 2.177958 6.355725 5.157966 2.730081 3.913742 2.623440 3.812819 5.270002 5.918330 6.409028 4.353714 0.000000 2.124611 2.444319 9.281339 4.041547 5.061355 5.455197 4.514733 6.704846 2.580631 7.991745 6.859160 1.104172 9.150122 8.217021 2.189498 4.454104 4.994510 6.031987 4.728474 5.861133 4.530134 5.599654 4.234084 8.215373 6.096924 0.000000 2.057303 3.756743 10.326078 4.424826 5.752444 6.136003 4.789364 7.561095 3.281179 8.694049 8.002030 1.101751 9.980534 9.405438 2.197221 4.433958 5.986988 6.585561 5.533236 6.234212 5.137849 5.755839 4.176949 8.696129 7.400834 1.810475 0.000000 8.906055 7.846325 2.089837 6.994944 5.577930 4.752635 7.931100 3.447308 7.829937 2.187327 3.857013 9.980510 1.096391 3.302781 9.853520 7.071263 5.822876 5.230315 5.494821 4.802836 8.128182 7.653648 8.929649 2.519386 4.951926 10.139711 10.880610 0.000000 8.218916 6.268375 2.090747 6.733654 5.315661 4.738673 7.624394 3.447217 6.913139 3.855952 2.185434 8.866147 3.301789 1.096245 8.789422 7.350936 4.796847 5.566014 4.864727 5.577649 7.328297 7.816056 8.631151 4.950767 2.520273 8.588451 9.920352 4.172597 0.000000 3.445157 4.168492 10.095267 5.598374 6.501943 6.321960 6.480465 7.547351 4.220755 8.720192 7.799699 2.170260 9.888326 9.116980 1.105874 5.615558 6.667290 7.513522 5.398250 6.464265 6.751420 7.464632 6.190756 8.850199 7.134249 2.553604 2.538732 10.817209 9.525328 0.000000 2.722971 4.042982 9.408124 4.698147 5.653548 5.363862 5.737822 6.706500 3.646789 7.709172 7.263009 2.183850 8.979719 8.612474 1.103662 4.408127 6.099138 6.554848 4.593169 5.239863 6.271670 6.571618 5.475231 7.652286 6.817550 3.106805 2.550905 9.814347 9.206102 1.789844 0.000000 2.797981 2.903948 8.312345 4.383144 5.003316 4.638058 5.539133 5.791821 3.071965 6.976022 6.043803 2.181546 8.113994 7.357687 1.102918 4.474947 5.177663 6.051120 3.657498 4.859607 5.808549 6.467207 5.537137 7.169736 5.432521 2.513327 3.110036 9.053553 7.809571 1.788373 1.796336 0.000000 C12H17NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,7,12,5,6,10,11,13,14,4,8,9,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.2,14.1/rA:32OO1N2CCCCC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s8;s8;s1;s3s10;s3s11;s12;s4;s5;s5;s6;s6;s7;s7;s7;s10;s11;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2018180 0.2353719 0.2179907 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= 7750 NPrTT= 39147 LenC2= 6941 LenP2D= 22730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.60D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.500537643199 -671.491579595783 0.008958047415 -671.665245869163 -0.173666273380 -671.190653131520 0.474592737644 -671.762699237433 -0.572046105913 -671.798575140481 -0.035875903048 -671.800799492859 -0.002224352378 -671.800890189967 -0.000090697108 -671.800897422465 -0.000007232498 -671.800957638204 -0.000060215739 -671.800957313774 0.000000324430 -671.800957872443 -0.000000558668 -671.800957910404 -0.000000037961 -671.800957932407 -0.000000022003 -671.800957934679 -0.000000002272 -671.800957934832 -0.000000000153 -671.800957934835 -0.000000000003 -671.800957935 17 6.684572032769e+02 -3.457572642692e+03 1.171083525842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023853. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 2.39D+02 8.08D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.04D+02 1.78D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 6.01D-01 1.13D-01. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 5.93D-04 4.40D-03. 53 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 8.10D-08 4.13D-05. 4 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 2.44D-12 1.66D-07. 1 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 5.59D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 442 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.236 1.593 116.247 3.545 -14.688 120.679 283.203 -0.912 186.195 15.983 -56.449 241.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1622.900S 2018-01-11T14:06:22.000+01:00 -18.80812 -18.76462 -13.99246 -10.02989 -9.96042 -9.93206 -9.93115 -9.92997 -9.92726 -9.91222 -9.91000 -9.90697 -9.90528 -9.89970 -9.89874 -1.00892 -0.93223 -0.85768 -0.75980 -0.73685 -0.70182 -0.68735 -0.66708 -0.60964 -0.59360 -0.56758 -0.55305 -0.53301 -0.49299 -0.46411 -0.45141 -0.43777 -0.42861 -0.41773 -0.41434 -0.40118 -0.39422 -0.38084 -0.37876 -0.37027 -0.35798 -0.35255 -0.34804 -0.33838 -0.33365 -0.32805 -0.31724 -0.30817 -0.30191 -0.29808 -0.29438 -0.25972 -0.24299 -0.23599 -0.23092 -0.19650 -0.05651 -0.05024 -0.04595 0.04732 0.07225 0.08077 0.08736 0.09364 0.09774 0.10208 0.11676 0.12301 0.13099 0.14087 0.14602 0.14836 0.15224 0.15445 0.15750 0.16076 0.16216 0.17237 0.17368 0.18232 0.18404 0.19145 0.19758 0.20373 0.21515 0.22443 0.24106 0.24260 0.24931 0.26208 0.26777 0.27829 0.28133 0.28279 0.28722 0.29415 0.30549 0.30887 0.31812 0.33089 0.33421 0.34356 0.34841 0.35471 0.35726 0.36770 0.38146 0.39385 0.40117 0.40635 0.41953 0.42588 0.43295 0.44917 0.45503 0.46638 0.47194 0.49197 0.50788 0.52247 0.53125 0.55350 0.57570 0.59634 0.60427 0.61664 0.63439 0.64105 0.67722 0.68697 0.70681 0.73337 0.75738 0.79243 0.81020 0.83207 0.83861 0.85013 0.86929 0.89214 0.92518 0.92756 0.93752 0.94691 0.97796 0.99832 1.00547 1.02256 1.04363 1.05880 1.06879 1.08042 1.09129 1.10247 1.11641 1.13282 1.13419 1.16802 1.20119 1.24327 1.25439 1.27039 1.30112 1.35211 1.37948 1.44854 1.48993 1.68952 1.74709 22.33585 22.41457 22.48314 22.51073 22.54282 22.58031 22.60752 22.62652 22.66568 22.67128 22.67933 22.72444 31.51385 41.50902 41.55408 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.268656 -0.250278 -0.007926 -0.146200 -0.409241 -0.555897 -0.716114 0.508065 0.234119 -0.370088 -0.341287 -0.264191 -0.330914 -0.337824 -0.661978 0.234860 0.236623 0.215751 0.236018 0.203920 0.226123 0.224181 0.237527 0.232368 0.246792 0.234501 0.224254 0.235959 0.236944 0.218247 0.227379 0.246965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.268656 -0.250278 -0.007926 0.088660 0.043133 -0.115959 -0.028283 0.508065 0.234119 -0.137720 -0.094496 0.194563 -0.094956 -0.100880 0.030613 0.00000 -1.76528289e+00 4.19141505e-01 -6.94675444e-01 1.78236081e+02 1.59310329e+00 1.16246753e+02 3.54511274e+00 -1.46875087e+01 1.20678948e+02 -8.6693 -0.0003 0.0002 0.0004 5.6679 7.4164 18.2660 20.4180 27.1391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2182 19.8755 27.0705 61.1396 75.1346 77.1663 109.9853 166.7258 183.3242 204.9812 223.7758 244.7816 267.2924 319.9561 335.7368 369.3915 375.7305 404.7961 479.6394 524.1435 589.4030 606.6387 663.6919 708.3100 746.3134 750.3576 789.4434 803.6000 817.3697 824.3165 856.6032 887.8493 924.0377 960.2265 960.7974 974.0300 976.5734 1006.0572 1016.6476 1050.5729 1062.7671 1078.8361 1090.8713 1095.2442 1106.8096 1125.8997 1156.2828 1184.4580 1216.6661 1228.3655 1260.2959 1277.8328 1279.6045 1297.8042 1313.8356 1336.4393 1338.3999 1345.7718 1358.8897 1386.8016 1391.2336 1405.1825 1455.3932 1457.1557 1463.5625 1466.6018 1473.5808 1478.2644 1482.5146 1484.5215 1557.3744 1589.2713 1630.9396 2985.3969 2986.4690 2992.9824 2995.7027 3007.8562 3029.0848 3038.5385 3065.2886 3085.7848 3088.1866 3092.4201 3095.4957 3118.5951 3120.9588 3123.5497 3142.8667 3149.9552 4.6372 3.9526 4.1163 2.7206 4.3891 4.2530 3.2343 3.6166 1.5648 1.4534 1.4790 2.6605 2.4470 2.7530 3.0618 2.5005 3.7925 3.4878 3.2781 3.7324 4.0316 3.1949 6.9095 5.3547 1.8484 3.4126 1.3652 2.3387 1.7945 1.9026 2.5573 1.2485 1.6577 5.0840 1.5100 1.5554 1.4861 3.0633 3.3125 1.6972 2.1923 2.9297 1.6148 2.2516 3.4384 1.4305 1.6738 1.6144 1.3919 2.0636 1.3070 1.3074 1.1484 1.4860 4.2475 1.3290 1.3390 1.3943 1.3886 1.2104 1.2343 2.0464 1.1026 1.0899 1.0441 1.9769 1.0505 1.0921 1.0652 1.0522 6.6893 5.7170 8.7067 1.0507 1.0431 1.0360 1.0607 1.0834 1.0593 1.0996 1.1042 1.1003 1.0975 1.1033 1.1005 1.1061 1.0871 1.0880 1.0963 1.0994 0.0009 0.0009 0.0018 0.0060 0.0146 0.0149 0.0231 0.0592 0.0310 0.0360 0.0436 0.0939 0.1030 0.1660 0.2033 0.2010 0.3154 0.3367 0.4443 0.6041 0.8252 0.6927 1.7932 1.5828 0.6066 1.1321 0.5013 0.8898 0.7064 0.7617 1.1056 0.5798 0.8340 2.7619 0.8213 0.8694 0.8350 1.8268 2.0172 1.1036 1.4589 2.0090 1.1322 1.5913 2.4817 1.0684 1.3185 1.3344 1.2140 1.8345 1.2231 1.2578 1.1079 1.4746 4.3198 1.3985 1.4132 1.4878 1.5107 1.3715 1.4076 2.3807 1.3760 1.3635 1.3177 2.5053 1.3439 1.4061 1.3793 1.3662 9.5590 8.5078 13.6452 5.5173 5.4814 5.4681 5.6082 5.7749 5.7266 5.9816 6.1129 6.1730 6.1666 6.2164 6.2132 6.3382 6.2385 6.2541 6.3800 6.4271 0.6367 0.1316 0.5642 0.9864 0.9811 0.3592 3.4217 1.1984 3.0541 0.6472 0.4262 1.0897 0.3469 11.4915 7.6108 0.0419 3.2596 6.0681 6.5216 13.4276 13.0462 1.4759 0.5207 3.7374 11.4036 1.2714 6.1815 25.0498 0.7504 16.2793 18.7607 0.0478 0.4441 2.7859 2.2799 7.2745 0.5514 14.6601 22.1181 21.0462 3.3961 27.4013 27.0908 74.1877 270.9519 26.9080 12.8042 31.1503 2.7718 2.1099 7.8541 3.3646 9.1109 6.8262 0.7737 6.5962 7.7113 3.3374 4.0593 19.4222 20.1826 16.8957 9.8084 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