Gaussian 09 GINC-KIMIK2022 CBGUSER 000255987 EM64L-G09RevD.01 12-Feb-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 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2192.inp" -scrdir="/scratch/" chk=000255987.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 000255987 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 16 14 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 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 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 0 2 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 9 11 11 12 12 13 14 14 14 15 15 15 10 9 27 28 4 6 9 8 11 6 10 14 16 8 10 15 17 12 13 18 13 19 20 21 22 23 24 25 26 1.2088 1.418 1.011 1.0111 1.4086 1.4643 1.4294 1.4697 1.4116 1.3421 1.4982 1.4909 1.0978 1.3416 1.5026 1.4906 1.0969 1.4062 1.3909 1.0879 1.3956 1.0865 1.0905 1.0975 1.103 1.0998 1.0997 1.1037 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 27 4 4 6 3 3 8 6 6 10 3 3 5 8 8 10 4 4 7 2 2 3 1 1 5 4 4 13 9 9 13 11 11 12 5 5 5 21 21 22 7 7 7 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 27 28 28 6 9 9 8 11 11 10 14 14 5 16 16 10 15 15 7 17 17 3 12 12 5 7 7 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.4045 115.6855 111.4977 123.1618 118.3621 118.4337 123.8279 120.0847 116.0858 121.9268 123.8063 114.2625 126.0703 114.446 119.4829 122.3004 123.6844 114.0132 126.3538 114.1167 119.4677 120.5358 118.658 120.7418 123.9081 123.5145 112.5094 120.6766 119.6238 119.6966 119.6617 120.4688 119.8678 120.4252 120.0007 119.5719 112.8339 110.7055 111.308 107.2855 107.1802 107.2586 111.3515 110.6487 112.8937 107.2214 107.2731 107.1775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 8 8 10 10 14 14 6 6 14 14 6 6 6 10 10 10 10 10 15 15 8 8 15 15 8 8 8 10 10 10 2 2 3 3 4 4 18 18 9 9 19 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 6 6 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 3 12 3 12 8 11 8 11 5 16 5 16 2 12 2 12 7 17 7 17 13 18 13 18 3 16 3 16 1 7 1 7 21 22 23 21 22 23 4 17 4 17 1 5 1 5 24 25 26 24 25 26 13 19 13 19 12 20 12 20 11 20 11 20 30.386 -152.5121 164.2385 -18.6595 -4.401 175.1167 178.0057 -2.4766 41.1047 -139.23 -141.3036 38.3616 179.2168 2.1757 1.5079 -175.5332 -36.065 146.8309 144.3997 -32.7045 1.1116 -179.5164 -179.3344 0.0375 -2.3603 177.9898 178.4505 -1.1995 123.0939 -59.8175 -57.6451 119.4435 -9.627 -129.8795 110.9198 171.1278 50.8753 -68.3254 3.6681 -179.3679 -176.8843 0.0798 -124.9476 57.9505 55.5556 -121.5464 -111.0292 129.8258 9.7112 68.4597 -50.6853 -170.7999 -177.5647 1.9694 -0.469 179.0651 0.6534 -179.8799 -178.7181 0.7486 -0.9637 179.5674 179.4994 0.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6363 LenP2D= 21793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.25D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00303 0.00889 0.01098 0.01424 0.01471 0.01532 0.01638 0.01689 0.01740 0.01884 0.01927 0.02000 0.02063 0.02078 0.02126 0.02138 0.02186 0.02216 0.02349 0.05033 0.07098 0.07191 0.07477 0.07500 0.15899 0.15969 0.15994 0.15998 0.15999 0.16001 0.16002 0.16012 0.16017 0.16122 0.16150 0.16264 0.16382 0.22089 0.23009 0.23330 0.23609 0.24619 0.24841 0.24945 0.24991 0.25698 0.26595 0.30770 0.32095 0.32604 0.33359 0.33370 0.33503 0.33651 0.33711 0.33851 0.33962 0.34033 0.34212 0.34526 0.34785 0.35065 0.35206 0.36126 0.37341 0.40296 0.42328 0.42853 0.44227 0.45428 0.45734 0.46540 0.48388 0.50611 0.54369 0.58709 0.90148 RFO step: Lambda=-1.17249159D-07. 1 2 3 0.00193505 0.00000340 0.00000000 0.00000344 0.00000142 0.00000142 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.43354 2.63810 1.91670 1.92049 2.72894 2.73841 2.74844 2.74955 2.69964 2.62018 2.80555 2.87111 2.07695 2.61361 2.80867 2.86863 2.07965 2.68004 2.65083 2.06920 2.66233 2.07236 2.06949 2.08556 2.08845 2.08875 2.08875 2.08840 2.08450 2.13621 2.08073 2.04899 2.17251 2.05981 2.05032 2.19050 2.08795 2.00473 2.24010 2.06831 1.97463 2.34695 1.98411 1.95161 2.23292 2.07114 1.97912 2.34676 1.95187 1.98404 2.12603 2.05833 2.09883 2.06159 2.06136 2.15900 2.11516 2.07397 2.09405 2.10556 2.08153 2.09594 2.09619 2.09803 2.08871 1.95052 1.92720 1.93086 1.90794 1.90624 1.83757 1.93023 1.92563 1.94876 1.83808 1.90906 1.90877 0.24631 -2.89559 -3.09901 0.04228 -0.10920 3.03438 3.06876 -0.07084 0.15783 -2.94569 -3.01995 0.15972 -3.06293 0.07897 0.11245 -3.02883 -0.05074 3.12830 3.08895 -0.01520 0.01681 -3.12908 -3.12299 0.01430 0.02020 3.12424 -3.14150 -0.03746 3.01822 -0.17799 -0.10416 2.98282 0.04477 -2.08301 2.17295 -3.11397 1.04143 -0.98579 0.05769 -3.12186 -3.08824 0.01539 -3.08857 0.10763 0.05717 -3.02981 -2.14253 2.11414 -0.01240 0.99533 -1.03118 3.12546 3.10939 -0.01365 -0.03249 3.12764 0.03184 -3.13414 -3.10540 0.01180 -0.02382 -3.14116 3.09907 -0.01827 0.00007 -0.00003 0.00001 0.00001 0.00001 0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00007 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00026 -0.00007 -0.00001 -0.00002 0.00007 0.00012 -0.00002 0.00014 0.00000 -0.00005 -0.00009 -0.00002 0.00003 -0.00007 0.00010 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00009 -0.00002 0.00003 0.00004 -0.00002 0.00011 0.00013 -0.00004 0.00005 0.00017 0.00036 0.00023 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00012 -0.00009 0.00021 -0.00010 -0.00005 0.00016 0.00004 -0.00008 0.00004 -0.00020 0.00002 0.00017 -0.00006 0.00001 0.00005 0.00007 -0.00003 -0.00008 -0.00003 0.00000 0.00003 -0.00006 0.00008 -0.00002 0.00004 0.00002 -0.00005 0.00005 0.00015 0.00001 0.00005 -0.00004 -0.00023 -0.00010 0.00031 0.00009 -0.00029 -0.00007 0.00004 -0.00205 -0.00164 0.00234 0.00276 -0.00025 -0.00045 -0.00002 -0.00022 0.00146 0.00139 0.00123 0.00116 0.00056 0.00013 0.00077 0.00035 -0.00107 -0.00075 -0.00087 -0.00056 0.00016 0.00013 -0.00003 -0.00005 0.00020 0.00026 -0.00002 0.00004 -0.00188 -0.00277 -0.00166 -0.00255 0.00149 0.00129 0.00148 0.00130 0.00110 0.00128 -0.00033 -0.00065 0.00011 -0.00021 0.00187 0.00275 0.00144 0.00232 -0.00116 -0.00093 -0.00126 -0.00077 -0.00055 -0.00087 -0.00038 -0.00003 0.00003 0.00038 0.00001 -0.00004 0.00004 -0.00001 -0.00010 -0.00005 -0.00046 -0.00041 -0.00006 -0.00007 -0.00001 -0.00001 -0.00004 0.00006 0.00003 0.00007 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00001 0.00005 0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00011 -0.00005 -0.00003 0.00008 -0.00001 0.00005 0.00006 0.00014 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00023 -0.00020 -0.00004 0.00000 0.00005 -0.00003 0.00015 -0.00012 -0.00005 -0.00003 0.00007 0.00005 -0.00003 -0.00001 -0.00010 0.00005 0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00008 0.00005 -0.00018 0.00011 -0.00001 0.00014 -0.00007 -0.00006 0.00003 0.00012 -0.00016 -0.00141 -0.00109 0.00006 0.00038 -0.00032 -0.00034 -0.00009 -0.00010 0.00060 0.00022 0.00037 -0.00002 0.00037 0.00004 0.00059 0.00027 -0.00032 -0.00023 -0.00031 -0.00021 0.00012 0.00002 0.00011 0.00000 -0.00025 0.00013 -0.00099 -0.00061 -0.00045 -0.00010 0.00025 0.00061 0.00202 0.00223 0.00217 0.00139 0.00160 0.00154 0.00055 0.00045 0.00026 0.00017 0.00021 -0.00015 0.00048 0.00013 -0.00147 -0.00155 -0.00125 -0.00171 -0.00179 -0.00150 -0.00032 -0.00035 -0.00001 -0.00003 -0.00009 -0.00001 0.00002 0.00010 0.00004 -0.00004 0.00006 -0.00002 0.00020 -0.00015 -0.00002 -0.00002 0.00002 0.00018 0.00001 0.00021 -0.00001 -0.00002 -0.00013 -0.00003 0.00003 -0.00006 0.00016 -0.00005 -0.00003 0.00005 0.00008 0.00002 0.00005 0.00000 0.00003 0.00002 0.00009 0.00006 0.00009 0.00004 0.00004 0.00022 0.00040 0.00036 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00017 0.00014 0.00001 -0.00014 -0.00005 0.00020 0.00001 0.00007 -0.00008 -0.00025 0.00000 0.00024 -0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00006 0.00006 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00023 0.00006 -0.00013 0.00007 -0.00024 0.00004 0.00024 0.00003 -0.00026 0.00005 -0.00012 -0.00346 -0.00273 0.00240 0.00314 -0.00057 -0.00079 -0.00010 -0.00032 0.00206 0.00161 0.00159 0.00114 0.00092 0.00017 0.00136 0.00061 -0.00139 -0.00098 -0.00118 -0.00077 0.00028 0.00014 0.00008 -0.00005 -0.00005 0.00039 -0.00101 -0.00057 -0.00233 -0.00286 -0.00141 -0.00194 0.00351 0.00352 0.00365 0.00269 0.00269 0.00282 0.00022 -0.00020 0.00038 -0.00004 0.00208 0.00261 0.00192 0.00245 -0.00262 -0.00248 -0.00251 -0.00249 -0.00234 -0.00237 -0.00070 -0.00037 0.00002 0.00035 -0.00008 -0.00005 0.00005 0.00008 -0.00007 -0.00010 -0.00040 -0.00043 2.43375 2.63795 1.91668 1.92047 2.72897 2.73860 2.74845 2.74976 2.69963 2.62016 2.80542 2.87108 2.07698 2.61355 2.80883 2.86858 2.07962 2.68009 2.65091 2.06922 2.66238 2.07236 2.06952 2.08558 2.08854 2.08880 2.08884 2.08844 2.08454 2.13643 2.08114 2.04935 2.17251 2.05980 2.05032 2.19051 2.08797 2.00471 2.23993 2.06845 1.97464 2.34681 1.98406 1.95182 2.23293 2.07121 1.97904 2.34651 1.95187 1.98428 2.12601 2.05831 2.09886 2.06156 2.06138 2.15897 2.11514 2.07399 2.09405 2.10550 2.08159 2.09594 2.09622 2.09804 2.08867 1.95052 1.92742 1.93092 1.90781 1.90631 1.83733 1.93028 1.92587 1.94879 1.83782 1.90910 1.90866 0.24285 -2.89831 -3.09661 0.04542 -0.10977 3.03359 3.06866 -0.07116 0.15989 -2.94408 -3.01836 0.16086 -3.06201 0.07914 0.11381 -3.02822 -0.05212 3.12732 3.08777 -0.01597 0.01709 -3.12894 -3.12291 0.01425 0.02016 3.12463 3.14068 -0.03804 3.01589 -0.18085 -0.10557 2.98088 0.04828 -2.07949 2.17660 -3.11129 1.04413 -0.98297 0.05791 -3.12206 -3.08787 0.01535 -3.08650 0.11024 0.05910 -3.02736 -2.14515 2.11166 -0.01491 0.99285 -1.03352 3.12309 3.10869 -0.01403 -0.03248 3.12799 0.03176 -3.13419 -3.10535 0.01188 -0.02389 -3.14126 3.09867 -0.01870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.009810 0.001935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.100475e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 9 11 11 12 12 13 14 14 14 15 15 15 10 9 27 28 4 6 9 8 11 6 10 14 16 8 10 15 17 12 13 18 13 19 20 21 22 23 24 25 26 1.2878 1.396 1.0143 1.0163 1.4441 1.4491 1.4544 1.455 1.4286 1.3865 1.4846 1.5193 1.0991 1.3831 1.4863 1.518 1.1005 1.4182 1.4028 1.095 1.4088 1.0966 1.0951 1.1036 1.1052 1.1053 1.1053 1.1051 1.1031 -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 = 0.0001|-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 = 0.0001|-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 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 9 9 27 4 4 6 3 3 8 6 6 10 3 3 5 8 8 10 4 4 7 2 2 3 1 1 5 4 4 13 9 9 13 11 11 12 5 5 5 21 21 22 7 7 7 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 27 28 28 6 9 9 8 11 11 10 14 14 5 16 16 10 15 15 7 17 17 3 12 12 5 7 7 13 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 122.3961 119.2173 117.3987 124.4758 118.0181 117.4749 125.5063 119.631 114.8626 128.3483 118.5053 113.1377 134.4704 113.6812 111.8191 127.9371 118.6675 113.395 134.4595 111.834 113.6774 121.8124 117.9337 120.254 118.1204 118.1072 123.7013 121.1896 118.8295 119.9805 120.6397 119.2631 120.0886 120.103 120.2082 119.6741 111.7567 110.4203 110.6304 109.3168 109.2196 105.2853 110.5943 110.3305 111.6556 105.3141 109.3808 109.3647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 6 6 9 9 4 4 9 9 4 4 6 6 3 3 11 11 3 3 8 8 10 10 14 14 6 6 14 14 6 6 6 10 10 10 10 10 15 15 8 8 15 15 8 8 8 10 10 10 2 2 3 3 4 4 18 18 9 9 19 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 9 9 9 9 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 6 6 6 6 10 10 10 10 14 14 14 14 14 14 8 8 8 8 10 10 10 10 15 15 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 3 12 3 12 8 11 8 11 5 16 5 16 2 12 2 12 7 17 7 17 13 18 13 18 3 16 3 16 1 7 1 7 21 22 23 21 22 23 4 17 4 17 1 5 1 5 24 25 26 24 25 26 13 19 13 19 12 20 12 20 11 20 11 14.1123 -165.9048 -177.5602 2.4226 -6.2567 173.8573 175.8271 -4.0588 9.0431 -168.7755 -173.0304 9.151 -175.4932 4.5244 6.443 -173.5394 -2.9072 179.2384 176.9836 -0.8708 0.9633 -179.2831 -178.9344 0.8192 1.1575 179.0056 180.0055 -2.1464 172.9314 -10.1979 -5.9677 170.903 2.5649 -119.3478 124.5011 -178.4176 59.6698 -56.4814 3.3054 -178.8693 -176.9434 0.8819 -176.9622 6.1668 3.2757 -173.5953 -122.7577 121.1313 -0.7105 57.0285 -59.0825 179.0756 178.1551 -0.7823 -1.8618 179.2008 1.8243 -179.5729 -177.9265 0.6763 -1.365 -179.9752 177.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.614122 0.000000 3.916965 2.472517 0.000000 3.947651 3.741954 1.408629 0.000000 2.393005 4.035984 2.501892 3.128931 0.000000 3.443758 2.847980 1.464293 2.526845 1.342081 0.000000 2.392652 5.497771 3.128899 2.509477 2.495162 3.062736 0.000000 3.456178 5.009931 2.539577 1.469737 3.055579 3.029270 1.341558 0.000000 5.030250 1.417999 1.429354 2.437256 3.674175 2.486026 4.513311 3.819165 0.000000 1.208840 4.953870 2.998230 3.017936 1.498178 2.484422 1.502562 2.492341 4.274697 0.000000 5.083423 4.213251 2.443412 1.411577 4.514785 3.806319 3.650928 2.444829 2.795977 4.297141 0.000000 5.956021 2.429111 2.464794 2.817861 4.907030 3.783887 5.226750 4.284085 1.406177 5.250452 2.418297 0.000000 5.974073 3.707410 2.827510 2.435273 5.237479 4.288804 4.870898 3.740373 2.422229 5.253002 1.390904 1.395552 0.000000 3.025167 4.962065 3.882071 4.588304 1.490889 2.500095 3.583843 4.367825 4.916313 2.510568 5.985040 6.238216 6.679589 0.000000 3.004464 6.963898 4.599708 3.887124 3.596958 4.394536 1.490561 2.497932 5.995105 2.510440 4.873158 6.666151 6.184405 4.276046 0.000000 4.391356 2.601366 2.163303 3.377255 2.111085 1.097824 4.070206 3.980608 2.713757 3.480350 4.532065 4.070310 4.802169 2.726740 5.321154 0.000000 4.393779 5.833741 3.410874 2.163477 4.073200 4.000398 2.109656 1.096863 4.567922 3.486354 2.630218 4.799734 4.000166 5.299890 2.722826 4.859479 0.000000 5.500078 5.301066 3.425874 2.166613 5.225938 4.687651 3.851562 2.622448 3.883805 4.771559 1.087893 3.400961 2.148809 6.679671 4.822776 5.471384 2.398688 0.000000 6.884700 2.655333 3.451233 3.904385 5.819379 4.653207 6.298562 5.370076 2.169648 6.240525 3.400192 1.086540 2.153694 7.077980 7.745338 4.779805 5.860678 4.293074 0.000000 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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 1.13246 0.85918 0.97698 0.84080 0.99848 1.34427 1.05857 0.30454 0.39977 0.21336 1.15918 0.83118 0.82616 0.78538 0.98567 0.95252 1.18272 0.18566 0.20138 0.53217 1.17424 0.81385 0.74625 0.44328 0.90108 0.91458 0.82779 -0.06454 -0.11949 0.18449 1.17433 0.81381 0.75689 0.42170 0.91831 0.92037 0.77961 -0.06549 -0.30038 0.18216 1.17439 0.81387 0.76037 0.36451 0.92424 0.85859 0.81278 -0.06771 -0.06583 0.02693 1.17433 0.81394 0.74618 0.55693 0.92587 0.89657 0.81615 0.10528 0.26056 0.24435 1.17439 0.81387 0.76032 0.36257 0.92936 0.86123 0.80549 -0.06582 -0.08058 0.05663 1.17436 0.81390 0.75105 0.55396 0.92242 0.90676 0.79972 0.14948 0.21851 0.24051 1.17440 0.81389 0.76381 0.37174 0.94171 0.83076 0.79277 -0.07498 -0.02457 0.20025 1.17452 0.81368 0.78800 0.42296 0.72311 0.94493 0.84146 0.18458 0.20642 0.07953 1.17431 0.81404 0.74746 0.54108 0.91068 0.93521 0.79823 0.08771 0.20166 0.25514 1.17428 0.81411 0.74583 0.52724 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AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.526130 0.000000 4.587122 2.490941 0.000000 4.584283 3.778522 1.444095 0.000000 2.380069 4.210070 2.614865 3.248620 0.000000 3.692853 2.863961 1.449106 2.560164 1.386540 0.000000 2.381357 5.685590 3.268318 2.617025 2.619518 3.179775 0.000000 3.690212 5.057485 2.577424 1.455001 3.166108 3.112154 1.383062 0.000000 5.976157 1.396022 1.454411 2.484746 3.838717 2.481923 4.701862 3.862622 0.000000 1.287776 5.400273 3.325450 3.319218 1.484632 2.584760 1.486283 2.578656 4.740625 0.000000 5.941533 4.229520 2.483189 1.428586 4.665408 3.839763 3.789030 2.430176 2.835341 4.702134 0.000000 7.046829 2.411460 2.491010 2.849464 5.081800 3.786187 5.413608 4.298010 1.418215 5.771182 2.436186 0.000000 7.031794 3.710010 2.869618 2.466612 5.414249 4.313329 5.045801 3.742417 2.456165 5.755376 1.402758 1.408847 0.000000 2.704455 4.911644 3.923017 4.740965 1.519324 2.498310 3.916527 4.653108 4.917126 2.507020 6.141413 6.269868 6.783967 0.000000 2.708945 7.197224 4.761386 3.926107 3.920605 4.669933 1.518013 2.496317 6.175125 2.511002 4.857944 6.772096 6.216205 4.981809 0.000000 4.436817 2.399592 2.141789 3.480534 2.064768 1.099074 4.250966 4.189591 2.583639 3.485682 4.612233 3.988369 4.812477 2.540086 5.719671 0.000000 4.461284 5.898760 3.483314 2.125841 4.247950 4.188573 2.084815 1.100505 4.605185 3.500448 2.480253 4.748084 3.882969 5.715019 2.573785 5.250670 0.000000 6.279857 5.323879 3.469264 2.179088 5.365726 4.729700 3.957638 2.593616 3.930141 5.125396 1.094975 3.428240 2.168358 6.874881 4.720457 5.588432 2.153863 0.000000 8.061626 2.622920 3.481021 3.945899 6.002532 4.654183 6.501402 5.393556 2.175885 6.797189 3.429483 1.096647 2.176379 7.079988 7.867120 4.659244 5.814183 4.333127 0.000000 8.040371 4.580780 3.964669 3.458003 6.498743 5.407448 5.954690 4.601068 3.444634 6.774958 2.170920 2.170667 1.095128 7.876958 7.007393 5.879993 4.534190 2.500955 2.500860 0.000000 3.802025 4.427848 4.027492 5.104129 2.183892 2.597809 4.776892 5.301596 4.728934 3.467151 6.426507 6.132263 6.855343 1.103629 5.965355 2.156450 6.392586 7.276019 6.811513 7.941294 0.000000 2.617743 5.549566 4.583633 5.326413 2.168274 3.222100 4.234142 5.114272 5.583759 2.774897 6.735410 6.931758 7.423187 1.105161 5.128772 3.313491 6.142743 7.424424 7.740327 8.513350 1.801750 0.000000 2.655092 5.741495 4.614162 5.278337 2.171050 3.254215 4.136473 5.011328 5.677413 2.754081 6.674657 6.981290 7.403654 1.105317 4.995561 3.343665 6.006142 7.325661 7.819914 8.480495 1.800792 1.757034 0.000000 2.649459 7.728287 5.335811 4.617291 4.157458 5.063112 2.169444 3.241672 6.772515 2.762230 5.597464 7.440363 6.936035 4.999199 1.105319 6.039726 3.365564 5.481990 8.533076 7.742531 6.015556 5.199196 4.767906 0.000000 2.631319 7.644309 5.304640 4.583903 4.223019 5.095092 2.165965 3.229315 6.705637 2.773580 5.550178 7.367744 6.875344 5.127835 1.105134 6.111913 3.356500 5.439542 8.447101 7.679053 6.159461 5.034085 5.210025 1.757353 0.000000 3.805750 7.608470 5.125452 4.030624 4.778129 5.316956 2.181049 2.595444 6.453506 3.469122 4.660712 6.828952 6.061251 5.962544 1.103069 6.400969 2.189800 4.280544 7.914796 6.715912 6.895366 6.162382 6.004468 1.802135 1.801805 0.000000 6.118173 1.014274 2.744263 4.156836 3.789414 2.594113 5.650219 5.259379 2.120111 5.110548 4.868391 3.341364 4.553826 4.236103 7.157754 1.863468 6.208243 5.950416 3.622202 5.487987 3.640976 4.802777 5.125566 7.638495 7.510922 7.701943 0.000000 7.542210 1.016282 3.402033 4.573230 5.222751 3.877305 6.645032 5.926870 2.089679 6.412251 4.782345 2.582905 3.987557 5.866451 8.148879 3.357045 6.693888 5.857958 2.347756 4.677902 5.299532 6.493003 6.686490 8.697626 8.607907 8.505045 1.735014 0.000000 1.0034350 0.4544989 0.3151924 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6319 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -631.999978111917 -632.103071419974 -0.103093308056 -632.201528995329 -0.098457575355 -631.386479670388 0.815049324941 -632.200106234800 -0.813626564413 -632.286884835430 -0.086778600629 -632.289204443692 -0.002319608262 -632.289437954461 -0.000233510770 -632.289476650915 -0.000038696454 -632.289482612427 -0.000005961512 -632.289453024913 0.000029587515 -632.289453074528 -0.000000049615 -632.289453223000 -0.000000148472 -632.289453298199 -0.000000075199 -632.289453313087 -0.000000014888 -632.289453313538 -0.000000000451 -632.289453313614 -0.000000000076 -632.289453313628 -0.000000000014 -632.289453314 18 6.298773986387e+02 -3.346518619064e+03 1.146973114808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01765064e-01 4.32972889e-01 -5.88492713e-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 8 7 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 -0.043337003 0.009527157 0.068411982 -0.006161757 -0.008776128 0.004378271 0.002133141 0.012966715 0.000324469 -0.008876541 -0.016261220 -0.000283152 -0.020134323 -0.000260492 0.003255542 0.027423603 -0.000362483 -0.005476896 -0.019832758 0.009494349 0.003246214 0.025985542 -0.004196482 -0.007646981 0.006340698 0.013891506 -0.004993111 0.045734778 -0.011552452 -0.060740052 0.000249323 -0.007140049 -0.003312590 0.001589304 0.002743522 -0.000282961 0.008834457 -0.007684618 0.002084050 -0.007720317 0.011511520 0.000153647 -0.011138710 -0.009799700 0.002813964 -0.001183661 0.004823774 0.001976533 -0.002220332 -0.003779228 0.003103592 -0.001850217 -0.004706861 -0.000438837 0.005572863 0.003630355 0.001570948 0.002616977 -0.002261877 0.000986879 0.003489950 0.002519020 -0.002458792 -0.001824991 -0.000762127 0.001542539 -0.004750420 -0.001647389 -0.002541505 -0.003931935 0.002865083 -0.002670863 -0.001363567 0.001250292 0.001090028 0.002545911 -0.003359457 -0.002232902 -0.009652065 0.006078581 -0.001651034 0.011462049 0.001248686 -0.000208981 0.068411982 0.014258947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.317475821120 -632.317489324462 -0.000013503342 -632.317488810746 0.000000513717 -632.317489405613 -0.000000594868 -632.317489404888 0.000000000725 -632.317489417013 -0.000000012125 -632.317489417373 -0.000000000360 -632.317489417402 -0.000000000029 -632.317489417402 0.000000000000 -632.317489417 9 6.290873871287e+02 -3.304964741335e+03 1.126673983642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 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 -18.724085 -14.022942 -9.966839 -9.966099 -9.930283 -9.929934 -9.922704 -9.921914 -9.921636 -9.917762 -9.915445 -9.911906 -9.904597 -9.883937 -9.881260 -0.917319 -0.858994 -0.785012 -0.744162 -0.730337 -0.693594 -0.680926 -0.630866 -0.613004 -0.583616 -0.563475 -0.555800 -0.505886 -0.492957 -0.487145 -0.458881 -0.427131 -0.412108 -0.409741 -0.387652 -0.381130 -0.370553 -0.360198 -0.357830 -0.356992 -0.346967 -0.341120 -0.318700 -0.317374 -0.312557 -0.308070 -0.300569 -0.295157 -0.270775 -0.244881 -0.200740 -0.183429 -0.181513 -0.089668 -0.083614 -0.022624 0.015297 0.040820 0.073550 0.077143 0.094310 0.106093 0.111287 0.113330 0.114844 0.127911 0.140579 0.148146 0.157299 0.170314 0.177714 0.179653 0.184812 0.188275 0.207987 0.216704 0.226515 0.234914 0.240466 0.244907 0.249088 0.255192 0.264669 0.267076 0.270878 0.275638 0.284351 0.293292 0.302087 0.307636 0.317077 0.323727 0.342140 0.348940 0.354015 0.360615 0.365174 0.370267 0.378812 0.379334 0.386349 0.400850 0.407309 0.418007 0.421079 0.431351 0.436530 0.445291 0.461453 0.483522 0.494156 0.504085 0.516414 0.523377 0.536412 0.540057 0.561220 0.575651 0.586527 0.594919 0.626216 0.644637 0.649194 0.670638 0.710636 0.735403 0.755842 0.776463 0.789279 0.816487 0.850661 0.869435 0.886658 0.897638 0.918251 0.936217 0.953437 0.971404 0.976197 0.989844 1.016416 1.044332 1.063512 1.079114 1.082268 1.089257 1.094423 1.113728 1.156207 1.162324 1.173578 1.196560 1.204071 1.248327 1.268746 1.353838 1.360828 1.392565 1.437285 1.462826 1.714452 22.264328 22.479134 22.557684 22.562589 22.595723 22.630156 22.638741 22.644718 22.678473 22.702360 22.770582 22.779767 22.789386 31.481861 41.583510 29.117324 22.046737 15.956361 15.954896 15.954013 15.953954 15.954427 15.953581 15.954566 15.953249 15.955201 15.954417 15.953858 15.955697 15.955645 2.549624 1.822785 1.569760 1.568284 1.555815 1.645860 1.614310 1.536225 1.424197 1.656014 1.485215 1.520278 1.420307 1.313005 1.354074 1.487364 1.453317 1.396650 1.290921 1.217206 1.013428 1.649926 1.223320 1.012425 0.973203 1.350439 1.337768 1.404575 1.388438 1.698554 1.420068 1.486561 1.378049 1.169179 1.248715 1.503219 2.311820 1.518869 1.724351 1.411061 1.596569 1.569651 1.372871 1.864121 1.162289 1.303645 1.186608 1.165911 1.175568 1.562504 1.284560 1.174273 1.345547 1.327509 0.894229 0.945378 1.419418 1.124247 1.424366 1.286829 1.387263 1.580975 1.356902 1.196925 1.448034 1.658144 1.085242 1.492197 1.589352 1.335421 1.407234 1.743524 1.093925 1.370981 1.809475 1.938302 1.567455 2.104189 1.603178 1.570963 1.624069 2.253112 1.990911 1.612588 1.788193 2.464211 1.643564 1.966923 1.771039 2.433156 1.568396 2.145957 1.871965 2.091486 1.933129 2.248723 1.779700 2.057108 2.539810 1.855270 2.442385 1.895776 2.212527 1.894042 2.778004 2.383844 2.215015 2.873903 3.072690 2.344190 2.402415 2.372021 2.424802 2.610089 2.498708 2.397729 2.696839 2.620166 3.049819 3.062579 2.906019 2.790857 2.647062 2.922603 2.946054 2.866028 3.017133 2.896591 2.872732 2.567890 2.679516 2.546436 2.811819 2.894064 2.735928 2.782499 3.034619 2.749618 2.642724 2.756597 2.981267 2.715370 2.918932 3.102266 3.165467 5.225209 57.417031 57.409854 57.407330 57.408742 57.407977 57.391321 57.396497 57.402852 57.391776 57.399121 57.397087 57.380544 57.394990 80.071401 105.843372 6.290873871287D+02 PT2358S 2018-02-12T19:22:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N 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 -0.128411 -0.642017 0.178484 0.398687 0.397878 -0.540142 0.382540 -0.530669 0.210212 -0.179197 -0.465522 -0.422671 -0.225388 -0.841473 -0.835818 0.260631 0.234825 0.244842 0.227040 0.227654 0.233820 0.257494 0.234242 0.231496 0.258464 0.235387 0.305881 0.291730 0.00000 -9.92993 -9.92270 -9.92191 -9.92164 -9.91776 -9.91544 -9.91191 -9.90460 -9.88394 -9.88126 -0.91732 -0.85899 -0.78501 -0.74416 -0.73034 -0.69359 -0.68093 -0.63087 -0.61300 -0.58362 -0.56347 -0.55580 -0.50589 -0.49296 -0.48714 -0.45888 -0.42713 -0.41211 -0.40974 -0.38765 -0.38113 -0.37055 -0.36020 -0.35783 -0.35699 -0.34697 -0.34112 -0.31870 -0.31737 -0.31256 -0.30807 -0.30057 -0.29516 -0.27078 -0.24488 -0.20074 -0.18343 -0.18151 -0.08967 -0.08361 -0.02262 0.01530 0.04082 0.07355 0.07714 0.09431 0.10609 0.11129 0.11333 0.11484 0.12791 0.14058 0.14815 0.15730 0.17031 0.17771 0.17965 0.18481 0.18828 0.20799 0.21670 0.22652 0.23491 0.24047 0.24491 0.24909 0.25519 0.26467 0.26708 0.27088 0.27564 0.28435 0.29329 0.30209 0.30764 0.31708 0.32373 0.34214 0.34894 0.35401 0.36062 0.36517 0.37027 0.37881 0.37933 0.38635 0.40085 0.40731 0.41801 0.42108 0.43135 0.43653 0.44529 0.46145 0.48352 0.49416 0.50408 0.51641 0.52338 0.53641 0.54006 0.56122 0.57565 0.58653 0.59492 0.62622 0.64464 0.64919 0.67064 0.71064 0.73540 0.75584 0.77646 0.78928 0.81649 0.85066 0.86943 0.88666 0.89764 0.91825 0.93622 0.95344 0.97140 0.97620 0.98984 1.01642 1.04433 1.06351 1.07911 1.08227 1.08926 1.09442 1.11373 1.15621 1.16232 1.17358 1.19656 1.20407 1.24833 1.26875 1.35384 1.36083 1.39257 1.43728 1.46283 1.71445 22.26433 22.47913 22.55768 22.56259 22.59572 22.63016 22.63874 22.64472 22.67847 22.70236 22.77058 22.77977 22.78939 31.48186 41.58351 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 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 -18.72408 -14.02294 -9.96684 -9.96610 -9.93028 -9.92993 -9.92270 -9.92191 -9.92164 -9.91776 -9.91544 -9.91191 -9.90460 -9.88394 -9.88126 -0.91732 -0.85899 -0.78501 -0.74416 -0.73034 -0.69359 -0.68093 -0.63087 -0.61300 -0.58362 -0.56347 -0.55580 -0.50589 -0.49296 -0.48714 -0.45888 -0.42713 -0.41211 -0.40974 -0.38765 -0.38113 -0.37055 -0.36020 -0.35783 -0.35699 -0.34697 -0.34112 -0.31870 -0.31737 -0.31256 -0.30807 -0.30057 -0.29516 -0.27078 -0.24488 -0.20074 -0.18343 -0.18151 -0.08967 -0.08361 -0.02262 0.01530 0.04082 0.07355 0.07714 0.09431 0.10609 0.11129 0.11333 0.11484 0.12791 0.14058 0.14815 0.15730 0.17031 0.17771 0.17965 0.18481 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13253 0.85917 0.97280 0.86937 1.04503 1.34364 0.97483 0.23195 0.41871 0.37999 1.15903 0.83140 0.81110 0.76054 0.98292 0.96135 1.21113 0.22857 0.20181 0.54798 1.17428 0.81383 0.74581 0.47242 0.89167 0.90995 0.81751 -0.06473 -0.25385 0.21521 1.17437 0.81379 0.75702 0.44866 0.92075 0.91363 0.76242 -0.07520 -0.45644 0.19894 1.17446 0.81380 0.75754 0.42491 0.91766 0.89441 0.74438 -0.14836 -0.10844 0.19860 1.17438 0.81384 0.75087 0.55371 0.93018 0.92231 0.75771 0.19620 0.16859 0.25475 1.17446 0.81379 0.75866 0.42272 0.92346 0.89687 0.73530 -0.12079 -0.17030 0.20942 1.17441 0.81381 0.75390 0.57703 0.92489 0.93360 0.74392 0.25477 0.19838 0.25156 1.17442 0.81392 0.76417 0.36185 0.94528 0.83378 0.77595 -0.14104 -0.02659 0.19009 1.17455 0.81370 0.78125 0.42086 0.85425 0.92426 0.71753 0.08433 0.11522 0.19482 1.17434 0.81403 0.74778 0.56536 0.91312 0.92879 0.78516 0.11101 0.18917 0.26775 1.17431 0.81412 0.74420 0.55575 0.91357 0.91476 0.80837 0.12553 0.13132 0.26759 1.17441 0.81410 0.75455 0.53493 0.93962 0.92346 0.74509 0.08875 0.02176 0.23657 1.17420 0.81429 0.72497 0.72737 0.92967 0.86637 0.93249 0.19263 0.17106 0.25194 1.17420 0.81429 0.72497 0.72763 0.90944 0.88798 0.93269 0.17386 0.18953 0.24849 0.52103 0.30850 0.51722 0.27502 0.51698 0.24121 0.51523 0.26556 0.51619 0.25457 0.51365 0.29383 0.50442 0.24446 0.50500 0.24775 0.50477 0.24886 0.50447 0.24605 0.51310 0.28634 0.49538 0.18788 0.49522 0.19210 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 O N 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 -0.228026 -0.695839 0.277888 0.542069 0.331035 -0.522531 0.356400 -0.626271 0.308183 -0.080772 -0.496504 -0.449531 -0.233234 -0.785004 -0.783072 0.170475 0.207758 0.241811 0.219208 0.229235 0.192511 0.251115 0.247250 0.246377 0.249477 0.200565 0.316741 0.312686 0.00000 2.13131286e+00 4.71244151e-01 1.18757019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4173 1.1978 0.3019 5.5563 -91.8286 -71.0291 -93.0461 8.0152 2.2650 1.6578 -6.5273 14.2722 -7.7449 8.0152 2.2650 1.6578 152.8820 8.2606 31.1842 25.7278 2.7954 13.7356 -5.5270 -0.5461 13.2615 5.3569 -3018.0870 -1325.7802 -133.9375 109.7394 -37.6035 38.0512 24.7620 -62.0622 2.9479 -630.8433 -535.9953 -286.1571 14.4698 -6.1729 -2.8586 0 -632.3174894 6.354E-9 3.256E-5 -4.8529142,10.6110403,-5.7581261,5.9591144,1.6839462,1.2325334 C01 [X(C13H13N1O1)] 2.1313129 0.4712442 0.118757 @ -0.000063036 0.000012234 0.000022121 0.000011803 -0.000035583 0.000088176 0.000019983 -0.000048360 0.000047760 0.000057823 0.000041593 0.000018645 0.000018881 0.000021967 -0.000010015 -0.000059314 0.000052726 -0.000029033 0.000073000 -0.000079539 0.000057453 -0.000086838 -0.000060602 -0.000021477 -0.000015492 0.000043556 -0.000030767 0.000035528 0.000041497 -0.000076876 -0.000039951 -0.000009145 -0.000012059 0.000027376 0.000020903 -0.000011762 0.000021620 0.000002061 0.000013158 0.000022181 -0.000049376 0.000012099 0.000040514 0.000041751 -0.000013339 0.000015832 -0.000001571 -0.000014694 0.000015912 0.000006934 -0.000013573 0.000005431 -0.000005705 0.000001722 0.000005620 0.000006122 0.000007982 0.000010833 0.000000759 -0.000005400 -0.000000001 0.000004436 0.000000557 -0.000025804 0.000022775 0.000007723 -0.000033490 -0.000005691 -0.000000405 -0.000029466 0.000003594 -0.000000501 -0.000014483 -0.000021928 0.000006357 0.000007916 -0.000019388 0.000003643 -0.000025331 0.000003746 -0.000022841 0.000002955 0.000010232 -0.000024655 186.14519999999993 AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000255987 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9508.inp" -scrdir="/scratch/" chk=000255987-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255987 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 16 14 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 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 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 0 2 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 (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| 0.000153 0.000046 0.028216 0.006928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.8858428977 176 412 176 53 53 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 28 28 28 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.526130 0.000000 4.587122 2.490941 0.000000 4.584284 3.778522 1.444096 0.000000 2.380070 4.210070 2.614864 3.248621 0.000000 3.692854 2.863961 1.449106 2.560165 1.386540 0.000000 2.381357 5.685591 3.268318 2.617026 2.619519 3.179775 0.000000 3.690212 5.057486 2.577424 1.455002 3.166109 3.112154 1.383062 0.000000 5.976157 1.396023 1.454411 2.484746 3.838716 2.481924 4.701862 3.862623 0.000000 1.287777 5.400273 3.325449 3.319217 1.484633 2.584760 1.486283 2.578656 4.740624 0.000000 5.941533 4.229521 2.483190 1.428586 4.665408 3.839763 3.789030 2.430176 2.835341 4.702134 0.000000 7.046829 2.411460 2.491010 2.849464 5.081799 3.786187 5.413608 4.298010 1.418215 5.771181 2.436185 0.000000 7.031795 3.710011 2.869619 2.466612 5.414249 4.313330 5.045802 3.742418 2.456165 5.755376 1.402758 1.408847 0.000000 2.704455 4.911644 3.923017 4.740965 1.519324 2.498309 3.916527 4.653108 4.917127 2.507020 6.141413 6.269868 6.783967 0.000000 2.708946 7.197225 4.761387 3.926107 3.920606 4.669934 1.518013 2.496317 6.175125 2.511002 4.857944 6.772096 6.216205 4.981809 0.000000 4.436817 2.399592 2.141788 3.480534 2.064767 1.099073 4.250966 4.189591 2.583639 3.485682 4.612233 3.988368 4.812477 2.540087 5.719671 0.000000 4.461284 5.898761 3.483315 2.125842 4.247951 4.188574 2.084815 1.100505 4.605185 3.500447 2.480254 4.748084 3.882970 5.715019 2.573785 5.250670 0.000000 6.279857 5.323880 3.469264 2.179087 5.365726 4.729701 3.957638 2.593616 3.930141 5.125395 1.094975 3.428240 2.168358 6.874881 4.720457 5.588431 2.153863 0.000000 8.061626 2.622920 3.481022 3.945899 6.002531 4.654184 6.501402 5.393556 2.175885 6.797188 3.429483 1.096647 2.176380 7.079988 7.867121 4.659244 5.814183 4.333127 0.000000 8.040372 4.580781 3.964670 3.458003 6.498743 5.407448 5.954690 4.601068 3.444635 6.774958 2.170920 2.170667 1.095128 7.876959 7.007393 5.879993 4.534190 2.500955 2.500860 0.000000 3.802026 4.427847 4.027492 5.104129 2.183892 2.597808 4.776893 5.301596 4.728933 3.467152 6.426507 6.132263 6.855343 1.103630 5.965356 2.156450 6.392587 7.276019 6.811513 7.941294 0.000000 2.617743 5.549565 4.583632 5.326412 2.168274 3.222099 4.234142 5.114272 5.583759 2.774897 6.735409 6.931757 7.423187 1.105160 5.128772 3.313490 6.142743 7.424423 7.740327 8.513350 1.801750 0.000000 2.655091 5.741495 4.614162 5.278337 2.171050 3.254214 4.136474 5.011328 5.677413 2.754081 6.674657 6.981290 7.403654 1.105317 4.995562 3.343665 6.006142 7.325662 7.819914 8.480496 1.800792 1.757034 0.000000 2.649459 7.728287 5.335811 4.617290 4.157458 5.063112 2.169443 3.241672 6.772514 2.762230 5.597463 7.440362 6.936035 4.999199 1.105319 6.039725 3.365564 5.481989 8.533076 7.742531 6.015556 5.199196 4.767907 0.000000 2.631319 7.644309 5.304640 4.583904 4.223020 5.095092 2.165965 3.229315 6.705637 2.773580 5.550178 7.367744 6.875344 5.127834 1.105134 6.111913 3.356500 5.439542 8.447102 7.679054 6.159462 5.034085 5.210025 1.757353 0.000000 3.805750 7.608470 5.125452 4.030624 4.778129 5.316956 2.181049 2.595443 6.453506 3.469122 4.660713 6.828952 6.061251 5.962544 1.103068 6.400968 2.189800 4.280545 7.914797 6.715912 6.895366 6.162381 6.004468 1.802135 1.801804 0.000000 6.118174 1.014273 2.744263 4.156836 3.789414 2.594113 5.650220 5.259380 2.120111 5.110548 4.868392 3.341364 4.553826 4.236104 7.157755 1.863468 6.208244 5.950416 3.622202 5.487987 3.640976 4.802777 5.125567 7.638496 7.510923 7.701943 0.000000 7.542210 1.016282 3.402033 4.573230 5.222750 3.877305 6.645032 5.926870 2.089679 6.412250 4.782345 2.582905 3.987558 5.866451 8.148879 3.357045 6.693888 5.857958 2.347756 4.677903 5.299531 6.493002 6.686490 8.697626 8.607906 8.505044 1.735014 0.000000 C13H13NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,14,13,11,12,8,6,7,5,4,3,9,10,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;s3s5;;s4s7;s2s3;s1s5s7;s4;s9;s11s12;s5;s7;s6;s8;s11;s12;s13;s14;s14;s14;s15;s15;s15;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0034349 0.4544989 0.3151924 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= 6786 NPrTT= 34807 LenC2= 6319 LenP2D= 21504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.57D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.033913669419 -632.006918122825 0.026995546594 -631.822993113190 0.183925009635 -632.120999348061 -0.298006234871 -632.242463455592 -0.121464107532 -632.308796037197 -0.066332581605 -632.313894225812 -0.005098188615 -632.316853472054 -0.002959246242 -632.317433861661 -0.000580389607 -632.317448092897 -0.000014231236 -632.317478554716 -0.000030461819 -632.317474190473 0.000004364243 -632.317473436109 0.000000754364 -632.317474443957 -0.000001007848 -632.317474422721 0.000000021236 -632.317474484973 -0.000000062252 -632.317474489360 -0.000000004388 -632.317474489478 -0.000000000117 -632.317474489488 -0.000000000010 -632.317474489504 -0.000000000016 -632.317474490 20 6.290874383741e+02 -3.304964688479e+03 1.126673932718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 1.28D+03 2.39D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 4.53D+02 3.83D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 1.62D+00 1.55D-01. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 8.24D-04 3.12D-03. 59 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 9.04D-08 2.78D-05. 9 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 7.16D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 2.75D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.010 8.017 176.098 -1.285 -1.895 70.013 684.729 46.739 359.216 -11.692 -8.265 109.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395S 2018-02-12T19:28:28.000+01:00 -18.72409 -14.02294 -9.96684 -9.96610 -9.93028 -9.92993 -9.92271 -9.92192 -9.92163 -9.91775 -9.91545 -9.91191 -9.90460 -9.88394 -9.88126 -0.91732 -0.85899 -0.78501 -0.74416 -0.73034 -0.69359 -0.68093 -0.63087 -0.61300 -0.58362 -0.56347 -0.55580 -0.50589 -0.49296 -0.48714 -0.45888 -0.42713 -0.41211 -0.40974 -0.38765 -0.38113 -0.37055 -0.36020 -0.35783 -0.35699 -0.34697 -0.34112 -0.31870 -0.31737 -0.31256 -0.30807 -0.30057 -0.29516 -0.27078 -0.24488 -0.20074 -0.18343 -0.18151 -0.08967 -0.08361 -0.02262 0.01530 0.04082 0.07355 0.07714 0.09431 0.10609 0.11129 0.11333 0.11484 0.12791 0.14058 0.14815 0.15730 0.17031 0.17773 0.17965 0.18481 0.18827 0.20799 0.21670 0.22652 0.23492 0.24045 0.24490 0.24909 0.25520 0.26466 0.26708 0.27084 0.27564 0.28436 0.29329 0.30208 0.30765 0.31707 0.32373 0.34214 0.34895 0.35401 0.36062 0.36517 0.37026 0.37881 0.37931 0.38636 0.40084 0.40730 0.41800 0.42108 0.43135 0.43651 0.44528 0.46146 0.48352 0.49415 0.50409 0.51642 0.52337 0.53641 0.54006 0.56122 0.57565 0.58654 0.59493 0.62622 0.64466 0.64920 0.67064 0.71064 0.73541 0.75585 0.77646 0.78928 0.81648 0.85067 0.86944 0.88666 0.89764 0.91825 0.93622 0.95344 0.97140 0.97617 0.98985 1.01642 1.04435 1.06350 1.07912 1.08227 1.08926 1.09442 1.11372 1.15620 1.16234 1.17358 1.19658 1.20407 1.24832 1.26874 1.35383 1.36083 1.39254 1.43730 1.46283 1.71445 22.26433 22.47913 22.55768 22.56259 22.59572 22.63016 22.63874 22.64472 22.67847 22.70236 22.77058 22.77977 22.78939 31.48186 41.58351 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 O N 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 -0.228024 -0.695840 0.277925 0.542204 0.331000 -0.522668 0.356510 -0.626439 0.308235 -0.080750 -0.496497 -0.449564 -0.233248 -0.784992 -0.783085 0.170496 0.207766 0.241805 0.219232 0.229239 0.192512 0.251106 0.247244 0.246370 0.249471 0.200563 0.316746 0.312684 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 N C C C C C C C C C C C C C -0.228024 -0.066411 0.277925 0.542204 0.331000 -0.352173 0.356510 -0.418672 0.308235 -0.080750 -0.254691 -0.230332 -0.004009 -0.094130 -0.086681 0.00000 -2.14613352e+00 4.14268503e-01 -3.16295643e-02 2.65010012e+02 8.01704221e+00 1.76097813e+02 -1.28510295e+00 -1.89500236e+00 7.00129244e+01 -11.8055 -6.3636 -0.0010 -0.0009 -0.0007 5.2574 40.9874 55.2093 122.2633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9822 55.1876 122.2599 154.5926 157.3376 186.0236 227.0830 266.6564 296.5487 304.2588 319.7351 329.9794 362.8802 378.5606 386.0198 427.7818 435.6761 463.7313 485.7938 546.5892 551.6134 595.4322 612.2644 647.8213 718.1465 744.0026 769.4773 777.1994 806.4276 847.1748 869.4625 907.1294 939.7639 947.2666 970.1613 973.7272 1018.6231 1042.7046 1048.9546 1052.6588 1083.9292 1117.8160 1168.6685 1188.5870 1230.3662 1256.9592 1304.7458 1330.2288 1371.8831 1394.7099 1397.9845 1418.4953 1433.7321 1439.8681 1440.7687 1446.7630 1454.3765 1473.0422 1483.3600 1494.7352 1574.8922 1594.8262 1613.6626 1629.0561 1648.5058 2983.3772 2985.2250 3064.8538 3065.5660 3079.2431 3085.7224 3095.0972 3096.2574 3122.5508 3135.9828 3160.1670 3568.4687 3704.0561 4.7203 4.0766 3.1946 1.1541 1.1095 2.3266 3.9685 3.3203 2.7513 3.6818 2.0500 3.0158 3.8309 2.7213 3.1266 1.2672 3.5835 3.5546 4.0904 3.5650 4.2159 4.4238 3.8348 5.2401 6.7559 1.5358 4.2129 4.4623 2.2323 3.9762 1.4137 1.5773 1.5117 3.6734 1.4064 2.3592 1.5394 1.7048 1.5508 1.5857 2.6847 1.6361 2.2801 1.4691 2.3641 2.6827 2.2589 2.5288 3.1530 1.2518 1.2274 2.2363 1.9113 1.0614 1.0490 1.6592 1.8708 1.4714 1.8742 3.4814 6.1692 5.4392 5.3063 5.1764 1.2531 1.0358 1.0358 1.0957 1.0956 1.0890 1.0959 1.0915 1.0988 1.0870 1.0902 1.0996 1.0457 1.1027 0.0047 0.0073 0.0281 0.0163 0.0162 0.0474 0.1206 0.1391 0.1426 0.2008 0.1235 0.1935 0.2972 0.2298 0.2745 0.1366 0.4008 0.4504 0.5687 0.6275 0.7558 0.9241 0.8470 1.2957 2.0529 0.5009 1.4697 1.5881 0.8553 1.6814 0.6296 0.7647 0.7866 1.9421 0.7799 1.3179 0.9411 1.0921 1.0053 1.0352 1.8584 1.2044 1.8348 1.2228 2.1085 2.4973 2.2657 2.6364 3.4963 1.4346 1.4133 2.6512 2.3148 1.2965 1.2830 2.0462 2.3315 1.8811 2.4297 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