Gaussian 09 GINC-KIMIK2062 CBGUSER 000106274 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.2217999999998 1 1 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,15,10,11,9,16,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.2,17.1,19.1,20.1/rA:31SOO1O1O1NN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s6;s7s9;s10s11;s9;s10s13;;s5s6s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s6;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18406.inp" -scrdir="/scratch/" chk=000106274.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000106274 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 5 6 6 6 7 7 9 9 10 10 11 12 13 13 14 15 15 15 17 17 18 18 19 19 20 20 21 2 3 4 9 31 16 10 16 25 8 11 11 13 12 14 12 22 14 23 24 16 17 18 19 26 20 27 21 28 21 29 30 1.6341 1.4546 1.4537 1.7493 0.9861 1.2416 1.4165 1.402 1.0164 1.0909 1.3813 1.3949 1.395 1.3843 1.3842 1.3949 1.0871 1.3948 1.086 1.0796 1.4541 1.3949 1.395 1.3948 1.087 1.3949 1.0859 1.3946 1.0862 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 10 10 16 1 1 11 6 6 12 7 7 9 10 10 11 9 9 14 10 10 13 16 16 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 9 4 9 9 31 16 25 25 11 13 13 12 14 14 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 6 15 15 19 26 26 20 27 27 21 28 28 21 29 29 20 30 30 107.0498 108.1726 105.113 120.7927 107.87 106.8219 115.3977 128.5121 113.3136 118.1267 121.0444 118.9607 119.9948 119.2473 119.2162 121.5365 120.9815 119.0195 119.999 119.2302 120.8871 119.8827 120.0013 121.7709 118.2277 119.2382 125.2026 115.5592 119.9987 120.007 119.9944 125.025 119.0761 115.8882 120.0019 121.1812 118.8162 119.9957 122.6945 117.2666 120.0031 120.0126 119.9843 119.9985 120.0391 119.9601 120.0065 120.0022 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 8 8 7 7 11 11 2 2 -1 -2 180.0102 estimate D2E/DX2|estimate D2E/DX2 180.0048 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 3 4 9 2 2 3 3 4 4 16 16 25 25 10 10 25 25 1 1 13 13 1 1 11 11 6 6 14 14 6 6 12 12 7 7 9 9 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 26 26 15 15 27 27 17 17 28 28 18 18 29 29 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 9 9 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 31 31 31 11 13 11 13 11 13 12 14 12 14 5 15 5 15 7 12 7 12 14 23 14 23 11 22 11 22 13 24 13 24 10 22 10 22 10 24 10 24 5 6 5 6 19 26 19 26 20 27 20 27 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 -52.7648 175.6107 61.7727 70.0893 -110.0007 -175.9459 3.9641 -44.6913 135.2187 -179.985 -0.0068 -2.5753 177.4029 0.0075 -178.786 -177.295 3.9114 -0.0713 179.8997 -179.9804 -0.0094 -179.8965 0.2228 0.0145 -179.8662 179.974 -0.0392 -0.0036 179.9831 -179.969 -0.0097 0.0087 179.968 179.9755 -0.0114 0.0039 -179.983 -0.014 -179.9772 179.8709 -0.0923 28.1582 -152.9723 -151.859 27.0106 179.9934 0.3101 0.0106 -179.6727 -179.9871 2.4691 -0.0043 -177.5481 -0.0151 -179.9564 179.6757 -0.2656 0.0024 -179.452 177.677 -1.7774 0.0132 179.8875 179.9546 -0.1711 -0.0069 -179.8812 179.448 -0.4263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9175 LenP2D= 29331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00537 0.01153 0.01410 0.01573 0.01651 0.01715 0.01920 0.02072 0.02112 0.02151 0.02154 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02179 0.02205 0.02234 0.02254 0.02304 0.04478 0.06304 0.09261 0.09669 0.12429 0.12706 0.14808 0.15533 0.15798 0.15945 0.15984 0.15999 0.16000 0.16003 0.16007 0.16526 0.18319 0.20182 0.21194 0.22003 0.22028 0.22842 0.23184 0.23437 0.24092 0.24573 0.24725 0.25122 0.25322 0.26688 0.30246 0.33809 0.35014 0.35157 0.35192 0.35253 0.35260 0.35262 0.35324 0.35921 0.37227 0.39764 0.41992 0.42275 0.42470 0.43533 0.44936 0.45034 0.46095 0.46415 0.46488 0.46557 0.46794 0.47186 0.48350 0.49209 0.50111 0.50368 0.62747 0.63319 0.86138 0.90971 1.75874 RFO step: Lambda=-2.57862547D-07. 1 2 3 0.00224221 0.00000220 0.00000000 0.00000139 0.00000005 0.00000005 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 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 3.46543 3.03512 3.06855 3.53860 1.89580 2.38555 2.63086 2.71398 1.93403 2.18602 2.63149 2.68532 2.63686 2.69151 2.71494 2.68524 2.06979 2.66736 2.07000 2.06465 2.81188 2.68740 2.69120 2.66043 2.06837 2.66318 2.07539 2.67475 2.06780 2.67510 2.06814 2.06884 1.94613 1.90905 1.63576 2.15142 1.92652 1.82064 1.92366 2.21825 2.04755 2.01562 2.09882 2.09960 2.08476 2.06361 2.14780 2.07172 2.12977 2.03689 2.11652 2.08195 2.11289 2.08835 2.10223 2.08608 2.09460 2.10906 2.06670 2.10734 2.03786 2.15992 2.08519 2.10519 2.16224 2.01556 2.09807 2.07184 2.11327 2.09581 2.12646 2.05937 2.09554 2.09191 2.09573 2.09574 2.09310 2.09426 2.09583 2.09534 2.09196 3.28545 3.00911 0.99367 -1.44601 2.97681 1.54970 -1.59625 -2.73358 0.40365 -0.38915 2.74808 -3.06670 0.08711 0.00786 -3.12152 0.07083 -3.09124 -3.00478 0.11633 -0.01254 3.12766 3.13337 -0.00961 -3.12115 -0.00477 0.01612 3.13249 -3.13684 0.00804 -0.00692 3.13796 -3.14029 -0.01317 0.01357 3.14069 -3.13782 0.00053 0.00509 -3.13974 -0.01837 3.13803 -3.13462 0.02178 0.28281 -2.83755 -2.83668 0.32614 -3.14054 0.00199 -0.02005 3.12248 3.13480 0.05410 0.01587 -3.06483 0.00828 -3.13526 -3.13428 0.00537 0.00005 -3.12737 3.08305 -0.04437 0.00781 3.13867 -3.13183 -0.00097 -0.01197 3.14033 3.11544 -0.01544 0.00005 -0.00001 0.00007 -0.00013 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00021 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00006 0.00001 -0.00001 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00007 0.00007 0.00002 0.00002 0.00000 -0.00002 0.00006 0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00002 -0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00008 0.00012 -0.00050 0.00000 0.00006 -0.00007 -0.00012 -0.00002 -0.00002 0.00000 0.00014 0.00003 0.00010 -0.00006 -0.00010 -0.00001 -0.00016 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 -0.00045 -0.00015 0.00030 0.00055 -0.00016 -0.00012 -0.00027 -0.00008 0.00002 0.00007 0.00016 -0.00005 -0.00011 -0.00002 -0.00001 0.00003 0.00009 -0.00008 -0.00002 0.00001 0.00007 -0.00008 0.00015 -0.00011 -0.00004 -0.00007 -0.00004 0.00011 0.00003 -0.00010 0.00007 0.00007 -0.00013 0.00006 -0.00005 0.00002 0.00003 -0.00005 -0.00006 0.00011 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00034 0.00089 -0.00073 -0.00092 -0.00088 -0.00155 -0.00132 -0.00195 -0.00172 -0.00146 -0.00123 0.00001 0.00018 0.00015 0.00033 0.00034 0.00030 0.00020 0.00015 0.00036 0.00028 0.00014 0.00006 -0.00007 -0.00015 0.00016 0.00007 0.00019 0.00025 0.00003 0.00009 0.00001 -0.00007 0.00019 0.00011 -0.00023 -0.00029 -0.00015 -0.00021 -0.00028 -0.00020 -0.00020 -0.00011 0.00080 0.00085 0.00091 0.00095 0.00001 -0.00001 -0.00009 -0.00011 -0.00004 0.00004 0.00007 0.00015 0.00006 0.00005 0.00008 0.00007 -0.00002 0.00004 -0.00011 -0.00004 -0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00003 -0.00007 -0.00004 -0.00013 0.00001 0.00018 -0.00031 -0.00001 0.00000 -0.00002 0.00007 0.00002 0.00009 -0.00006 -0.00005 0.00004 0.00004 0.00007 -0.00006 -0.00002 -0.00005 0.00002 -0.00002 -0.00013 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00012 -0.00008 0.00000 -0.00044 0.00032 0.00022 0.00002 0.00006 -0.00011 0.00007 0.00010 -0.00017 0.00010 -0.00003 -0.00005 -0.00040 0.00023 0.00017 -0.00004 -0.00007 0.00011 0.00010 -0.00017 0.00007 0.00000 0.00000 0.00000 0.00021 -0.00031 0.00010 0.00002 0.00011 -0.00013 -0.00006 0.00003 0.00003 -0.00006 -0.00015 0.00021 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00005 -0.00003 -0.00002 -0.00056 -0.00016 0.00067 0.00050 0.00016 -0.00199 -0.00201 -0.00207 -0.00209 -0.00214 -0.00216 0.00101 0.00041 0.00058 -0.00002 0.00008 -0.00003 0.00050 0.00039 -0.00006 0.00006 -0.00004 0.00008 -0.00002 0.00019 -0.00004 0.00018 -0.00048 -0.00039 0.00009 0.00018 0.00055 0.00038 -0.00005 -0.00022 0.00001 -0.00008 -0.00011 -0.00020 0.00002 0.00020 -0.00018 -0.00001 0.00127 0.00139 0.00120 0.00132 -0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00007 -0.00008 -0.00001 0.00005 0.00002 0.00009 0.00007 0.00001 0.00006 0.00000 0.00001 0.00008 -0.00006 0.00002 -0.00004 -0.00011 0.00002 -0.00005 -0.00034 -0.00007 0.00030 -0.00081 -0.00001 0.00006 -0.00009 -0.00005 0.00001 0.00007 -0.00006 0.00009 0.00008 0.00014 0.00001 -0.00015 -0.00003 -0.00021 0.00005 0.00000 -0.00010 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00040 -0.00003 0.00022 0.00055 -0.00060 0.00020 -0.00005 -0.00006 0.00008 -0.00004 0.00023 0.00005 -0.00028 0.00007 -0.00005 -0.00002 -0.00030 0.00015 0.00015 -0.00003 0.00000 0.00004 0.00025 -0.00028 0.00003 -0.00007 -0.00004 0.00011 0.00024 -0.00041 0.00017 0.00008 -0.00001 -0.00007 -0.00011 0.00005 0.00006 -0.00011 -0.00021 0.00032 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00007 -0.00003 -0.00004 -0.00090 0.00074 -0.00005 -0.00042 -0.00071 -0.00353 -0.00333 -0.00402 -0.00381 -0.00360 -0.00339 0.00102 0.00059 0.00073 0.00030 0.00042 0.00027 0.00070 0.00054 0.00030 0.00035 0.00010 0.00014 -0.00008 0.00004 0.00012 0.00025 -0.00029 -0.00014 0.00012 0.00027 0.00057 0.00032 0.00014 -0.00011 -0.00022 -0.00037 -0.00026 -0.00041 -0.00026 -0.00001 -0.00038 -0.00013 0.00207 0.00223 0.00211 0.00227 0.00000 -0.00005 -0.00005 -0.00010 -0.00004 0.00004 0.00000 0.00008 0.00004 0.00010 0.00009 0.00015 0.00005 0.00005 -0.00004 -0.00004 0.00000 0.00004 -0.00005 -0.00001 -0.00005 -0.00009 -0.00005 -0.00009 3.46509 3.03506 3.06885 3.53779 1.89579 2.38561 2.63077 2.71392 1.93404 2.18609 2.63142 2.68541 2.63693 2.69165 2.71494 2.68508 2.06976 2.66715 2.07004 2.06465 2.81178 2.68737 2.69116 2.66042 2.06834 2.66316 2.07535 2.67470 2.06778 2.67506 2.06811 2.06882 1.94573 1.90902 1.63598 2.15197 1.92592 1.82083 1.92362 2.21819 2.04764 2.01558 2.09905 2.09965 2.08447 2.06368 2.14775 2.07169 2.12947 2.03704 2.11667 2.08191 2.11288 2.08838 2.10248 2.08580 2.09463 2.10898 2.06666 2.10745 2.03810 2.15951 2.08536 2.10528 2.16223 2.01549 2.09796 2.07189 2.11334 2.09570 2.12625 2.05969 2.09553 2.09194 2.09572 2.09573 2.09313 2.09424 2.09590 2.09531 2.09192 3.28455 3.00985 0.99362 -1.44644 2.97609 1.54617 -1.59958 -2.73760 0.39984 -0.39275 2.74469 -3.06568 0.08770 0.00860 -3.12121 0.07126 -3.09097 -3.00409 0.11687 -0.01224 3.12801 3.13347 -0.00947 -3.12123 -0.00473 0.01624 3.13274 -3.13713 0.00790 -0.00680 3.13823 -3.13973 -0.01285 0.01371 3.14058 -3.13804 0.00016 0.00483 -3.14015 -0.01863 3.13803 -3.13500 0.02165 0.28489 -2.83532 -2.83457 0.32842 -3.14054 0.00194 -0.02010 3.12238 3.13476 0.05414 0.01587 -3.06475 0.00832 -3.13516 -3.13418 0.00552 0.00010 -3.12732 3.08301 -0.04441 0.00781 3.13871 -3.13189 -0.00099 -0.01202 3.14024 3.11539 -0.01553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000030 0.008744 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.982835e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 6 6 6 7 7 9 9 10 10 11 12 13 13 14 15 15 15 17 17 18 18 19 19 20 20 21 2 3 4 9 31 16 10 16 25 8 11 11 13 12 14 12 22 14 23 24 16 17 18 19 26 20 27 21 28 21 29 30 1.8338 1.6061 1.6238 1.8725 1.0032 1.2624 1.3922 1.4362 1.0234 1.1568 1.3925 1.421 1.3954 1.4243 1.4367 1.421 1.0953 1.4115 1.0954 1.0926 1.488 1.4221 1.4241 1.4078 1.0945 1.4093 1.0983 1.4154 1.0942 1.4156 1.0944 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 2 2 2 3 3 4 1 10 10 16 1 1 11 6 6 12 7 7 9 10 10 11 9 9 14 10 10 13 16 16 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 1 1 1 2 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 9 4 9 9 31 16 25 25 11 13 13 12 14 14 9 12 12 11 22 22 14 23 23 13 24 24 17 18 18 6 15 15 19 26 26 20 27 27 21 28 28 21 29 29 20 30 30 111.505 109.3807 93.7221 123.2674 110.3816 104.3148 110.2178 127.0965 117.3162 115.4863 120.2536 120.2983 119.4477 118.2362 123.0597 118.7006 122.027 116.7053 121.2676 119.2867 121.0596 119.6535 120.4488 119.5237 120.0116 120.8402 118.413 120.7415 116.761 123.7543 119.4727 120.6186 123.887 115.4831 120.2106 118.7079 121.0815 120.0808 121.8374 117.9933 120.0656 119.8577 120.0766 120.077 119.9255 119.9925 120.0821 120.0543 119.8608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 8 7 11 2 -1 188.2423 -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 3 4 9 2 2 3 3 4 4 16 16 25 25 10 10 25 25 1 1 13 13 1 1 11 11 6 6 14 14 6 6 12 12 7 7 9 9 9 9 23 23 17 17 18 18 16 16 18 18 16 16 17 17 15 15 26 26 15 15 27 27 17 17 28 28 18 18 29 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 9 9 9 9 9 9 10 10 10 10 16 16 16 16 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 31 31 31 11 13 11 13 11 13 12 14 12 14 5 15 5 15 7 12 7 12 14 23 14 23 11 22 11 22 13 24 13 24 10 22 10 22 10 24 10 24 5 6 5 6 19 26 19 26 20 27 20 27 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 56.9333 -82.8503 170.5585 88.7913 -91.4586 -156.6225 23.1276 -22.2967 157.4535 -175.7088 4.991 0.4505 -178.8496 4.0585 -177.1148 -172.1614 6.6653 -0.7186 179.2018 179.5291 -0.5505 -178.8287 -0.2736 0.9234 179.4786 -179.7278 0.4604 -0.3965 179.7918 -179.9254 -0.7543 0.7775 179.9486 -179.7841 0.0304 0.2914 -179.8941 -1.0522 179.796 -179.6003 1.2479 16.2041 -162.5796 -162.5298 18.6866 -179.9395 0.1143 -1.1487 178.905 179.6106 3.0998 0.9092 -175.6016 0.4742 -179.6373 -179.5808 0.3077 0.0029 -179.1852 176.646 -2.5421 0.4473 179.8325 -179.4409 -0.0557 -0.6859 179.9277 178.5016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2217999999998 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,15,10,11,9,16,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.2,17.1,19.1,20.1/rA:31SOO1O1O1NN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s6;s7s9;s10s11;s9;s10s13;;s5s6s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s6;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634094 0.000000 1.454576 2.485939 0.000000 1.453740 2.503078 2.528674 0.000000 6.837429 7.580142 6.930559 7.677249 0.000000 5.934013 6.560346 6.512441 6.516075 2.346326 0.000000 3.024463 3.281743 4.422525 2.831540 6.634231 4.808704 0.000000 3.623271 3.643680 5.073854 3.108625 7.689527 5.772645 1.090895 0.000000 1.749344 2.687205 2.595694 2.577885 5.232264 4.184878 2.416038 3.407030 0.000000 4.517527 5.195570 5.139649 5.139478 2.998026 1.416515 3.653728 4.695722 2.768364 0.000000 2.742755 3.318493 3.891401 3.057576 5.318627 3.690901 1.381271 2.472166 1.394892 2.397536 0.000000 4.036580 4.583199 5.008855 4.397703 4.364865 2.416404 2.392319 3.376829 2.416058 1.384326 1.394946 0.000000 2.714671 3.663746 2.877235 3.732851 4.150756 3.690415 3.685367 4.732405 1.394989 2.397332 2.416044 2.789729 0.000000 4.017408 4.838929 4.268853 4.891160 2.827510 2.415878 4.170868 5.261705 2.416009 1.384162 2.789733 2.415926 1.394760 0.000000 8.259473 8.885900 8.670362 8.885202 2.326105 2.420808 7.197769 8.119170 6.523311 3.789377 6.111595 4.814019 5.794614 4.404863 0.000000 6.889541 7.564335 7.235452 7.591336 1.241588 1.402001 6.135827 7.131988 5.175310 2.538769 4.932266 3.756176 4.361317 2.967209 1.454120 0.000000 9.310170 9.877059 9.594048 10.051491 2.813376 3.661011 8.446444 9.387956 7.604897 4.951987 7.314032 6.061302 6.739181 5.353842 1.394938 2.467517 0.000000 8.694199 9.334795 9.280183 9.123294 3.541099 2.823899 7.195655 8.004482 6.951425 4.208262 6.294718 4.922181 6.451699 5.121587 1.395001 2.467674 2.416089 0.000000 10.606875 11.150294 10.947976 11.287231 4.188808 4.801927 9.531223 10.416099 8.881487 6.167099 8.479856 7.166259 8.080784 6.689511 2.416028 3.746527 1.394825 2.789771 0.000000 10.070611 10.672971 10.674064 10.469282 4.708548 4.198861 8.442806 9.188860 8.328862 5.587592 7.618252 6.232566 7.842696 6.505172 2.416062 3.746654 2.789704 1.394888 2.415893 0.000000 10.948673 11.511088 11.436845 11.475519 4.967167 5.017137 9.529585 10.326931 9.200405 6.432876 8.612700 7.239301 8.564078 7.181591 2.789718 4.243838 2.415784 2.416012 1.394639 1.394903 0.000000 4.896405 5.306732 5.986969 5.064101 4.898439 2.651855 2.620115 3.364439 3.400477 2.154851 2.153807 1.087145 3.876872 3.401926 4.832845 4.052834 6.131810 4.656484 7.082869 5.852522 6.963711 0.000000 2.878655 3.859996 2.470934 4.035242 4.522983 4.548828 4.583514 5.577158 2.172760 3.371301 3.411824 3.875401 1.086048 2.134892 6.442914 4.988997 7.252077 7.231634 8.628762 8.611636 9.232430 4.962526 0.000000 4.814027 5.647183 4.790128 5.768631 2.149722 2.721070 5.248251 6.339142 3.362278 2.191870 3.866990 3.421694 2.100044 1.079592 4.161254 2.724275 4.896948 5.105422 6.276193 6.440205 6.938110 4.333098 2.374279 0.000000 6.409464 6.938641 7.156641 6.850866 3.222610 1.016357 4.795621 5.643130 4.681262 2.044271 3.899979 2.510611 4.439713 3.287152 2.550585 2.083765 3.862478 2.467340 4.786807 3.752755 4.742938 2.302804 5.383427 3.716720 0.000000 9.249459 9.787363 9.388494 10.116817 2.587179 4.015409 8.713305 9.703491 7.608053 5.132144 7.499698 6.354611 6.607070 5.271806 2.167364 2.704884 1.086981 3.408973 2.142111 3.876509 3.392686 6.583924 6.979371 4.646092 4.427151 0.000000 8.138713 8.822907 8.835843 8.425116 3.887709 2.571456 6.432321 7.183644 6.426202 3.798617 5.642200 4.280939 6.103194 4.872609 2.182139 2.731095 3.417213 1.085906 3.874288 2.124331 3.380575 3.896472 6.969934 5.058039 1.998296 4.333287 0.000000 11.449506 11.959045 11.713545 12.198776 4.869109 5.756887 10.500640 11.401712 9.746288 7.082144 9.417416 8.131836 8.872957 7.494804 3.400412 4.619733 2.154270 3.875936 1.086165 3.400084 2.153801 8.091080 9.343283 6.985125 5.802901 2.462074 4.960338 0.000000 10.554599 11.160355 11.255681 10.825100 5.650238 4.847920 8.690049 9.341571 8.837437 6.169264 8.003361 6.626283 8.485244 7.201061 3.400607 4.620170 3.875819 2.154588 3.399841 1.086141 2.153763 6.099040 9.315434 7.245718 4.241615 4.962612 2.436395 4.296566 0.000000 12.008280 12.552818 12.516816 12.507360 6.031622 6.074744 10.498418 11.257020 10.259138 7.491027 9.629755 8.246442 9.645585 8.265120 3.875895 5.330015 3.400115 3.400264 2.154004 2.154124 1.086179 7.905458 10.318544 8.021630 5.738874 4.286401 4.270044 2.480591 2.480274 0.000000 2.241601 0.986066 2.719568 3.384803 7.304614 6.465045 3.841143 4.317953 2.922042 5.159406 3.639387 4.731394 3.601679 4.702375 8.688594 7.363779 9.576528 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1.092565 4.188174 2.721452 4.894145 5.193735 6.288803 6.524790 6.992006 4.363024 2.517982 0.000000 6.631176 7.004013 7.521232 6.991948 3.220280 1.023445 4.840856 5.579158 4.788436 2.072040 3.973817 2.559133 4.548562 3.386021 2.554740 2.091643 3.925264 2.504424 4.884858 3.841923 4.852602 2.358726 5.517525 3.735728 0.000000 9.419407 9.576857 9.748725 10.349881 2.517142 4.035573 8.741611 9.680523 7.646079 5.097168 7.528963 6.376412 6.636584 5.280612 2.171581 2.643685 1.094534 3.442903 2.184274 3.924651 3.445138 6.636968 7.047583 4.565322 4.451305 0.000000 8.435678 8.956829 9.236268 8.685063 4.074837 2.665525 6.523637 7.130312 6.610141 3.898206 5.777877 4.384138 6.303350 5.061634 2.210063 2.847122 3.466105 1.098250 3.927912 2.155272 3.428120 3.983817 7.204876 5.170842 1.997965 4.366041 0.000000 11.714649 11.884420 12.139881 12.497598 4.916292 5.866480 10.637643 11.452931 9.884189 7.144890 9.555028 8.258954 8.991525 7.595807 3.444216 4.648954 2.171000 3.925621 1.094233 3.444354 2.180166 8.255815 9.488222 6.980182 5.913359 2.517696 5.021932 0.000000 10.899092 11.345771 11.693194 11.120535 5.836577 4.989419 8.868547 9.361772 9.067155 6.308724 8.208170 6.802553 8.709327 7.407626 3.446687 4.736664 3.924570 2.173180 3.443818 1.094410 2.179577 6.289001 9.566328 7.354299 4.343586 5.018853 2.471208 4.347885 0.000000 12.334270 12.632326 12.966241 12.818401 6.165718 6.217504 10.682745 11.311639 10.462432 7.607970 9.824345 8.420755 9.832208 8.433716 3.927335 5.413282 3.437335 3.437615 2.180383 2.178470 1.094785 8.110988 10.530053 8.081224 5.866805 4.351896 4.324390 2.512088 2.507812 0.000000 2.375064 1.003214 3.041897 3.204476 8.176211 7.509356 4.481547 4.990773 3.626022 6.182020 4.432567 5.674128 4.358127 5.602416 9.808246 8.413662 10.731143 10.408988 12.065984 11.783307 12.548707 6.430486 4.276668 6.348370 8.007022 10.483539 9.959475 12.819166 12.348633 13.617658 0.000000 0.8181357 0.1038894 0.0949597 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= 223 223 223 223 223 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9069 LenP2D= 28774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1362.00259959933 -1358.68064922602 3.321950373312 -1361.50597733142 -2.825328105400 -1357.26052154915 4.245455782276 -1362.69801782458 -5.437496275434 -1362.68026069014 0.017757134444 -1358.70002594594 3.980234744191 -1358.70006483531 -0.000038889364 -1348.26966805430 10.430396781012 -1328.90825280937 19.361415244928 -1354.72609194816 -25.817839138795 -1360.13729352523 -5.411201577068 -1362.52954760555 -2.392254080317 -1362.49490527446 0.034642331085 -1361.30068088094 1.194224393519 -1362.69277804471 -1.392097163769 -1362.72621129531 -0.033433250593 -1362.73966489486 -0.013453599554 -1362.74263873826 -0.002973843397 -1362.74289376615 -0.000255027888 -1362.74312281875 -0.000229052600 -1362.74317716173 -0.000054342988 -1362.74320675174 -0.000029590006 -1362.74321665719 -0.000009905445 -1362.74321785149 -0.000001194308 -1362.74321841713 -0.000000565637 -1362.74321850454 -0.000000087409 -1362.74321851591 -0.000000011371 -1362.74321851797 -0.000000002060 -1362.74321851812 -0.000000000149 -1362.74321851817 -0.000000000046 -1362.74321851814 0.000000000024 -1362.74321852 32 1.359876542581e+03 -6.568346399259e+03 2.149563582437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.74750357e-02 -2.34577089e+00 -1.45616305e+00 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.044855721 0.006129492 -0.033183569 0.020053904 -0.035152948 -0.072214803 0.019668672 0.158302901 0.027404937 0.064214056 -0.120795132 0.091718406 0.022673754 0.032400662 -0.000700606 0.036904681 -0.014594615 -0.002652863 -0.096646515 0.132227430 0.011854309 0.103645436 -0.139969988 -0.011667646 -0.027539928 0.010128812 -0.007245373 -0.063351148 0.001451723 0.000253766 -0.007503930 -0.005830909 0.001073701 0.001727528 -0.028399553 -0.002819728 0.001497164 -0.002507709 -0.000615204 0.025193602 0.031193224 0.004051358 0.005214841 -0.014096897 -0.002512030 -0.014336259 0.000670668 0.002854108 -0.007687298 0.015292070 -0.005960020 -0.005583612 -0.016527018 0.003242207 -0.005324947 0.007948720 -0.003602909 -0.000230443 -0.011420378 0.005031195 -0.012568850 -0.005516236 -0.000302626 -0.002542546 -0.005036713 -0.000240090 0.007888439 0.003328731 0.000803219 -0.015000034 -0.000174613 0.000175020 -0.009585228 -0.003453031 -0.001336841 0.004961881 0.004309173 -0.000096637 0.006340523 -0.002933402 0.003938131 -0.003697785 0.003469612 -0.002115369 -0.001216530 -0.005233490 0.002300024 -0.005480097 -0.002263230 -0.000101010 0.003166388 0.007052643 -0.007333057 0.158302901 0.037912850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.84413543620 -1362.84418219967 -0.000046763473 -1362.84416348996 0.000018709708 -1362.84418301251 -0.000019522545 -1362.84418365639 -0.000000643883 -1362.84418382111 -0.000000164719 -1362.84418383962 -0.000000018513 -1362.84418384201 -0.000000002385 -1362.84418384232 -0.000000000307 -1362.84418384237 -0.000000000053 -1362.84418384236 0.000000000008 -1362.84418384 11 1.357328944685e+03 -6.461315126171e+03 2.098568589423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.476439 -18.949611 -18.937818 -18.935144 -18.885005 -14.370703 -14.344984 -14.201618 -10.196661 -10.152792 -10.152278 -10.143339 -10.126354 -10.105945 -10.096085 -10.044684 -10.036948 -10.023346 -10.023083 -10.022677 -10.017817 -8.066576 -6.086128 -6.085138 -6.083942 -1.272458 -1.157100 -1.102593 -1.066405 -1.055596 -1.037784 -1.018146 -0.943306 -0.902458 -0.889840 -0.841403 -0.821256 -0.795466 -0.792500 -0.759734 -0.743455 -0.691411 -0.681729 -0.664942 -0.660838 -0.650418 -0.647571 -0.637142 -0.622334 -0.608288 -0.600454 -0.592429 -0.588264 -0.561814 -0.553441 -0.551157 -0.545628 -0.523189 -0.514982 -0.510415 -0.508786 -0.500647 -0.492336 -0.488252 -0.462844 -0.439603 -0.434266 -0.431662 -0.427902 -0.422162 -0.416775 -0.414658 -0.410311 -0.394984 -0.375065 -0.354106 -0.346368 -0.342402 -0.324246 -0.319063 -0.270711 -0.241293 -0.216997 -0.204565 -0.188296 -0.167196 -0.153936 -0.131570 -0.114545 -0.108470 -0.094209 -0.081067 -0.075425 -0.044748 -0.022824 -0.015484 -0.010428 0.001155 0.007560 0.015212 0.025016 0.034921 0.045310 0.060330 0.067046 0.073121 0.087346 0.092983 0.098308 0.101534 0.116940 0.126837 0.130833 0.137165 0.150577 0.153372 0.154258 0.165341 0.167928 0.174803 0.178777 0.180680 0.185687 0.193976 0.204019 0.207493 0.215833 0.226160 0.230241 0.234400 0.243438 0.251279 0.252831 0.258022 0.272937 0.273902 0.279360 0.283148 0.287915 0.293787 0.297391 0.301842 0.304358 0.306578 0.326260 0.331957 0.338303 0.351412 0.360840 0.374012 0.378929 0.387628 0.406972 0.411892 0.415016 0.426078 0.434991 0.458837 0.466584 0.469888 0.473148 0.490539 0.505326 0.509461 0.513008 0.526425 0.547090 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74107 1.22732 0.97820 1.00461 1.16244 0.54159 1.79733 1.79717 1.79526 0.20934 0.20727 0.20979 0.70130 0.72087 0.66885 0.49219 0.25561 0.45913 1.13264 0.85919 0.96613 0.95570 1.11149 1.31299 0.91650 0.40273 0.54530 0.34452 1.13294 0.85874 0.99480 1.01192 1.21863 0.88850 1.13215 0.46803 0.30190 0.41399 1.13290 0.85882 0.98674 1.01244 1.18813 0.90035 1.16222 0.46580 0.31521 0.44460 1.13253 0.85914 0.97537 0.87149 1.31238 1.05014 1.01172 0.43153 0.21554 0.37031 1.15913 0.83109 0.82197 0.76916 0.95645 1.00270 1.16019 0.12030 0.20506 0.46715 1.15959 0.83043 0.90166 0.55023 0.97875 1.01884 0.97533 0.23039 0.02535 0.28851 1.16084 0.82907 1.00008 0.91009 0.79243 0.93636 0.82799 0.11403 0.10848 0.15344 1.17437 0.81384 0.74095 0.66192 0.82478 0.91171 0.85047 -0.02252 0.12272 0.23525 1.17441 0.81410 0.77228 0.29924 0.84894 0.94230 0.77696 -0.12213 -0.26136 0.17859 1.17426 0.81401 0.76510 0.27666 0.88066 0.82136 0.91412 -0.24612 -0.17364 0.19400 1.17432 0.81401 0.75070 0.61618 0.87578 0.95841 0.78779 0.14447 0.20690 0.22280 1.17439 0.81397 0.75912 0.58085 0.91890 0.96641 0.72567 -0.07157 0.11226 0.18671 1.17443 0.81396 0.76598 0.59909 0.94187 0.94824 0.69904 0.06409 0.11344 0.18837 1.17432 0.81392 0.75052 0.46917 0.88424 0.90705 0.82887 -0.07684 -0.17415 0.16684 1.17458 0.81389 0.79684 0.25535 0.89781 0.84231 0.73171 0.07680 0.06174 0.16701 1.17441 0.81400 0.75782 0.56947 0.91474 0.92978 0.75549 0.02023 0.17423 0.20235 1.17438 0.81404 0.75159 0.56022 0.93222 0.88826 0.78951 0.12628 0.08049 0.21435 1.17442 0.81413 0.75866 0.53885 0.93395 0.90476 0.76539 0.06790 0.04664 0.20589 1.17442 0.81412 0.75758 0.53218 0.90536 0.92378 0.77490 -0.02116 0.15688 0.21079 1.17447 0.81412 0.76389 0.53799 0.95030 0.89324 0.74226 0.13251 0.01413 0.18171 0.50555 0.20715 0.49966 0.19228 0.49265 0.15039 0.49084 0.17483 0.50868 0.21029 0.51764 0.28172 0.51213 0.23013 0.51290 0.23639 0.51212 0.22963 0.46158 0.11915 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 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H 1.030644 -0.547182 -0.421599 -0.467218 -0.230155 -0.493208 0.040922 0.167208 -0.313506 0.576667 0.579581 -0.551351 -0.166722 -0.308506 0.256053 0.181960 -0.312535 -0.331330 -0.210592 -0.228847 -0.204604 0.287302 0.308062 0.356963 0.334335 0.281021 0.200647 0.257744 0.250715 0.258255 0.419277 1.00000 4.25672767e-01 -2.01920582e+00 -6.76713157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0820 -5.1323 -1.7200 5.5199 -51.5472 -107.8526 -127.8347 5.0084 -13.3348 -4.9692 44.1977 -12.1078 -32.0899 5.0084 -13.3348 -4.9692 -265.8236 -56.8989 2.7665 -29.5538 -21.2776 -107.8758 -8.7340 -5.3480 -0.8366 0.8718 -8785.5940 -1312.0611 -308.9078 119.9710 -564.7253 -201.5533 13.2809 -38.3046 32.2603 -2058.5033 -2019.9066 -279.7488 -204.8373 -56.4869 -53.5564 0 -1362.8441838 9.923E-9 5.736E-5 32.8598803,-9.001829,-23.8580514,3.723654,-9.9140849,-3.6944554 C01 [X(C13H10N3O4S1)] -0.2487109 -2.1432621 -0.6280839 @ -0.000138662 -0.000052653 0.000014936 -0.000005626 0.000025940 -0.000039322 -0.000033937 0.000009420 -0.000025661 0.000047908 -0.000037850 0.000058003 0.000001624 0.000004864 0.000011597 0.000054920 -0.000000308 -0.000006039 -0.000054361 0.000223647 0.000047784 0.000082549 -0.000191663 -0.000030389 0.000276363 0.000051743 0.000003914 -0.000070458 -0.000034762 0.000015882 -0.000165142 0.000007577 -0.000038880 0.000087810 -0.000030777 -0.000011630 -0.000137145 -0.000055442 0.000017406 0.000075237 0.000062915 0.000011902 0.000001804 0.000049283 -0.000015721 -0.000066016 -0.000041322 -0.000003979 -0.000008477 0.000005214 -0.000019938 0.000030174 -0.000025880 0.000026317 0.000004287 -0.000005291 0.000006552 -0.000010791 0.000006144 -0.000003004 0.000019457 0.000009140 0.000001391 -0.000013061 0.000014534 -0.000004201 0.000021607 0.000002045 -0.000003846 0.000003343 -0.000010107 0.000004036 -0.000009787 0.000000831 0.000003825 0.000001736 -0.000007718 0.000005738 0.000005289 0.000024668 -0.000012584 -0.000000543 -0.000007072 0.000000025 -0.000006499 0.000007172 -0.000001894 0.000003243 -0.000000397 -0.000001830 0.000003151 -0.000003893 -0.000010391 294.2217999999998 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,15,10,11,9,16,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.2,17.1,19.1,20.1/rA:31SOO1O1O1NN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s6;s7s9;s10s11;s9;s10s13;;s5s6s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s6;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000106274 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 1 1 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,15,10,11,9,16,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.2,17.1,19.1,20.1/rA:31SOO1O1O1NN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s6;s7s9;s10s11;s9;s10s13;;s5s6s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s6;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23389.inp" -scrdir="/scratch/" chk=000106274-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 000106274 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000319 0.000063 0.129653 0.030967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.106500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.5733829733 238 556 238 78 78 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 31 31 31 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 0 294.2217999999998 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,15,10,11,9,16,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.2,17.1,19.1,20.1/rA:31SOO1O1O1NN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s6;s7s9;s10s11;s9;s10s13;;s5s6s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s6;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.833826 0.000000 1.606117 2.846392 0.000000 1.623806 2.824177 2.842112 0.000000 6.958558 7.267712 7.245629 7.938589 0.000000 6.119462 6.515039 6.856755 6.687650 2.345846 0.000000 3.133591 3.660643 4.624680 2.620986 6.596415 4.812177 0.000000 3.909962 4.308090 5.438845 2.982333 7.636129 5.709741 1.156790 0.000000 1.872545 2.704660 2.860228 2.765279 5.218083 4.247201 2.461131 3.576395 0.000000 4.727849 5.190507 5.500132 5.355863 2.919980 1.392193 3.702440 4.724582 2.855395 0.000000 2.864781 3.477273 4.132199 3.057516 5.283265 3.714573 1.392523 2.538077 1.421009 2.455158 0.000000 4.200314 4.682447 5.305611 4.453225 4.327555 2.417234 2.395153 3.338382 2.476792 1.424285 1.420967 0.000000 2.844269 3.489767 3.196204 4.036937 4.147439 3.766061 3.719671 4.869244 1.395363 2.477012 2.432270 2.844568 0.000000 4.166994 4.677588 4.585682 5.165771 2.802315 2.486857 4.201290 5.337418 2.436314 1.436683 2.809427 2.461300 1.411508 0.000000 8.498727 8.831575 9.069786 9.141775 2.429470 2.472966 7.251074 8.081232 6.634295 3.810542 6.187530 4.866960 5.916373 4.512270 0.000000 7.103114 7.449285 7.619339 7.859925 1.262379 1.436174 6.172444 7.113810 5.257759 2.532340 4.982838 3.788368 4.453698 3.044444 1.487983 0.000000 9.553875 9.784342 10.007953 10.332071 2.859389 3.738495 8.534553 9.398550 7.718861 4.984866 7.411691 6.144773 6.848303 5.444926 1.422112 2.478329 0.000000 8.988469 9.410334 9.701055 9.397042 3.710309 2.927136 7.297593 7.977195 7.125961 4.296099 6.430404 5.030613 6.636597 5.294161 1.424124 2.568477 2.458339 0.000000 10.880120 11.109449 11.375749 11.582130 4.261694 4.909434 9.661371 10.451046 9.027744 6.233185 8.617326 7.289546 8.214130 6.805375 2.453418 3.784318 1.407841 2.831394 0.000000 10.389770 10.784498 11.108300 10.759722 4.872759 4.326443 8.592806 9.199031 8.528973 5.700043 7.793140 6.382562 8.040011 6.686655 2.454821 3.844530 2.830312 1.409293 2.452746 0.000000 11.258932 11.564609 11.878080 11.777585 5.095130 5.146621 9.688877 10.363470 9.387290 6.534220 8.785827 7.392624 8.739655 7.339977 2.832551 4.318672 2.445822 2.447382 1.415415 1.415602 0.000000 5.045776 5.458769 6.261738 5.026885 4.885874 2.663690 2.605097 3.228551 3.462044 2.199530 2.181472 1.095283 3.939539 3.465805 4.893098 4.096986 6.239175 4.764112 7.236961 6.016998 7.143572 0.000000 2.955336 3.577203 2.759764 4.386958 4.574372 4.658711 4.612673 5.733495 2.157162 3.468323 3.425680 3.939906 1.095396 2.176912 6.607794 5.123914 7.397945 7.453044 8.791904 8.839140 9.436209 5.034862 0.000000 5.026453 5.478491 5.190692 6.145102 2.065287 2.723834 5.293579 6.427687 3.428546 2.179801 3.901925 3.443498 2.182352 1.092565 4.188174 2.721452 4.894145 5.193735 6.288803 6.524790 6.992006 4.363025 2.517982 0.000000 6.631176 7.004013 7.521232 6.991947 3.220280 1.023445 4.840856 5.579158 4.788436 2.072040 3.973817 2.559132 4.548562 3.386021 2.554740 2.091643 3.925265 2.504424 4.884858 3.841923 4.852603 2.358726 5.517524 3.735728 0.000000 9.419407 9.576857 9.748725 10.349881 2.517142 4.035573 8.741611 9.680523 7.646079 5.097169 7.528963 6.376411 6.636585 5.280612 2.171581 2.643685 1.094534 3.442903 2.184274 3.924651 3.445138 6.636968 7.047583 4.565322 4.451304 0.000000 8.435678 8.956829 9.236268 8.685063 4.074837 2.665526 6.523638 7.130311 6.610141 3.898207 5.777877 4.384138 6.303351 5.061635 2.210064 2.847121 3.466105 1.098250 3.927912 2.155272 3.428120 3.983817 7.204876 5.170843 1.997966 4.366041 0.000000 11.714650 11.884420 12.139882 12.497598 4.916292 5.866481 10.637644 11.452931 9.884189 7.144891 9.555028 8.258954 8.991526 7.595808 3.444216 4.648954 2.171000 3.925622 1.094233 3.444354 2.180166 8.255816 9.488222 6.980182 5.913360 2.517696 5.021933 0.000000 10.899091 11.345771 11.693194 11.120535 5.836576 4.989419 8.868547 9.361772 9.067155 6.308724 8.208170 6.802553 8.709327 7.407627 3.446687 4.736663 3.924569 2.173180 3.443818 1.094409 2.179577 6.289001 9.566328 7.354299 4.343586 5.018853 2.471208 4.347884 0.000000 12.334270 12.632326 12.966241 12.818400 6.165718 6.217503 10.682745 11.311639 10.462432 7.607970 9.824345 8.420755 9.832209 8.433716 3.927334 5.413281 3.437335 3.437615 2.180383 2.178470 1.094784 8.110987 10.530053 8.081224 5.866804 4.351896 4.324390 2.512088 2.507812 0.000000 2.375065 1.003214 3.041896 3.204476 8.176211 7.509355 4.481547 4.990773 3.626021 6.182020 4.432566 5.674127 4.358126 5.602416 9.808246 8.413661 10.731143 10.408987 12.065984 11.783306 12.548707 6.430485 4.276668 6.348369 8.007021 10.483538 9.959475 12.819167 12.348632 13.617657 0.000000 C13H10N3O4S(1+) 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 0 294.2217999999998 AuxInfo=1/0/N:21,19,20,17,18,14,13,12,15,10,11,9,16,8,6,7,5,2,3,4,1/E:(2,3)(4,5)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.2,17.1,19.1,20.1/rA:31SOO1O1O1NN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1;s6;s7s9;s10s11;s9;s10s13;;s5s6s15;s15;s15;s17;s18;s19s20;s12;s13;s14;s6;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8181357 0.1038894 0.0949597 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= 11325 NPrTT= 58440 LenC2= 9069 LenP2D= 28774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.17D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1362.06998315454 -1358.50606614824 3.563917006302 -1360.69856682239 -2.192500674149 -1352.36428361024 8.334283212141 -1362.31299194229 -9.948708332045 -1358.54217407009 3.770817872204 -1361.50696497231 -2.964790902225 -1362.71741360674 -1.210448634431 -1362.70753298120 0.009880625539 -1362.83371057935 -0.126177598148 -1362.83986898932 -0.006158409969 -1362.84326225945 -0.003393270132 -1362.84389023232 -0.000627972869 -1362.84401755242 -0.000127320103 -1362.84404045868 -0.000022906253 -1362.84404427884 -0.000003820161 -1362.84418313305 -0.000138854216 -1362.84418696498 -0.000003831930 -1362.84418120227 0.000005762711 -1362.84418746983 -0.000006267555 -1362.84418779883 -0.000000329006 -1362.84418780658 -0.000000007745 -1362.84418780691 -0.000000000332 -1362.84418780717 -0.000000000256 -1362.84418780723 -0.000000000059 -1362.84418780722 0.000000000005 -1362.84418781 26 1.357328975995e+03 -6.461315123672e+03 2.098568576896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 2.36D+03 2.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 4.76D+02 3.88D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 3.94D+00 1.99D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 4.07D-03 9.72D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 1.66D-06 9.16D-05. 24 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 1.24D-10 1.16D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 2.47D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 486 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.924 14.625 222.756 -2.676 -1.598 97.460 776.395 117.392 733.121 -20.905 21.062 210.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2818.700S 2017-07-31T16:43:19.000+02:00 -88.47644 -18.94961 -18.93782 -18.93514 -18.88501 -14.37070 -14.34498 -14.20162 -10.19666 -10.15280 -10.15228 -10.14334 -10.12635 -10.10595 -10.09609 -10.04468 -10.03694 -10.02334 -10.02308 -10.02268 -10.01781 -8.06657 -6.08613 -6.08514 -6.08394 -1.27246 -1.15710 -1.10259 -1.06641 -1.05560 -1.03779 -1.01815 -0.94331 -0.90246 -0.88984 -0.84140 -0.82126 -0.79547 -0.79250 -0.75974 -0.74346 -0.69141 -0.68173 -0.66494 -0.66084 -0.65042 -0.64757 -0.63714 -0.62233 -0.60829 -0.60045 -0.59243 -0.58826 -0.56181 -0.55344 -0.55116 -0.54563 -0.52319 -0.51498 -0.51042 -0.50879 -0.50065 -0.49234 -0.48825 -0.46284 -0.43960 -0.43426 -0.43166 -0.42790 -0.42216 -0.41677 -0.41466 -0.41031 -0.39498 -0.37506 -0.35411 -0.34637 -0.34241 -0.32425 -0.31906 -0.27071 -0.24129 -0.21700 -0.20457 -0.18830 -0.16720 -0.15394 -0.13157 -0.11455 -0.10847 -0.09421 -0.08107 -0.07542 -0.04475 -0.02282 -0.01548 -0.01043 0.00116 0.00757 0.01521 0.02499 0.03492 0.04531 0.06033 0.06704 0.07312 0.08736 0.09298 0.09830 0.10154 0.11694 0.12682 0.13082 0.13716 0.15057 0.15336 0.15425 0.16534 0.16793 0.17480 0.17878 0.18068 0.18569 0.19398 0.20400 0.20749 0.21581 0.22616 0.23023 0.23439 0.24344 0.25128 0.25284 0.25803 0.27296 0.27391 0.27937 0.28317 0.28791 0.29380 0.29740 0.30187 0.30436 0.30657 0.32626 0.33198 0.33830 0.35141 0.36086 0.37402 0.37893 0.38762 0.40698 0.41190 0.41502 0.42609 0.43499 0.45884 0.46658 0.46988 0.47315 0.49054 0.50532 0.50945 0.51301 0.52643 0.54710 0.54947 0.56851 0.58474 0.59433 0.61102 0.63135 0.64355 0.64569 0.65377 0.66844 0.67239 0.69364 0.70063 0.72487 0.73156 0.74658 0.78225 0.79504 0.80004 0.81918 0.82684 0.83875 0.84880 0.85783 0.88472 0.89537 0.92475 0.93747 0.96055 0.99060 1.02713 1.05527 1.06500 1.08563 1.13638 1.14250 1.15671 1.16811 1.18802 1.21144 1.25256 1.26816 1.30777 1.37763 1.43944 1.59690 4.85620 4.89048 4.92540 7.16611 22.07840 22.18220 22.34230 22.36827 22.38976 22.43738 22.45621 22.47318 22.49367 22.54721 22.56051 22.58285 22.65649 31.02822 31.29904 31.35273 41.21275 41.26518 41.29427 41.42105 191.40092 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 S O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H 1.030776 -0.547201 -0.421599 -0.467257 -0.230099 -0.493123 0.040894 0.167212 -0.313673 0.576526 0.579626 -0.551310 -0.166649 -0.308402 0.256130 0.181753 -0.312568 -0.331291 -0.210585 -0.228893 -0.204581 0.287271 0.308069 0.356992 0.334330 0.281035 0.200639 0.257738 0.250725 0.258242 0.419275 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O N N N C C C C C C C C C C C C C 1.030776 -0.127926 -0.421599 -0.467257 -0.230099 -0.158793 0.040894 0.167212 -0.313673 0.576526 0.579626 -0.264039 0.141419 0.048590 0.256130 0.181753 -0.031533 -0.130653 0.047153 0.021833 0.053660 1.00000 -3.17352209e-01 2.08276760e+00 7.81924326e-01 4.27923717e+02 1.46252158e+01 2.22755974e+02 -2.67635143e+00 -1.59786563e+00 9.74602282e+01 -6.3382 -0.0016 -0.0012 -0.0009 1.5554 4.5370 12.8520 21.8380 28.9100 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5790 21.7860 28.8946 50.3269 72.3179 84.4557 115.0215 133.6896 150.3282 157.6709 175.1561 193.6430 215.6232 254.6429 274.7338 289.6156 305.3618 324.0587 350.2077 360.5552 373.6525 396.1284 405.0797 423.2010 469.9747 499.4901 507.5447 549.6069 558.6011 604.8249 611.6260 614.2431 646.4884 664.8859 686.2748 703.7746 710.9905 727.3466 793.8348 826.2195 845.8909 855.8886 872.3163 888.2644 916.2220 940.8932 972.6939 987.4350 992.9268 994.5010 1009.7985 1018.6037 1021.2427 1047.5007 1058.9102 1099.1674 1141.4536 1165.1772 1184.3411 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