Gaussian 09 GINC-KIMIK2034 CBGUSER 000284948 EM64L-G09RevD.01 29-Mar-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 376.2344999999997 0 1 AuxInfo=1/0/N:21,20,17,16,19,15,26,23,28,25,14,18,13,12,11,10,24,22,29,27,9,8,7,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,29.1/rA:45O1O1OO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11s12;s10;s12;s11;s13;s8s14;s15s18;s16;s17s20;s1s7;s22;s2s8;s23;s24;s3s4s25;s26;s5s6s28;s9;s14;s7;s15;s16;s17;s19;s20;s21;s8;s23;s25;s26;s28;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10473.inp" -scrdir="/scratch/" chk=000284948.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 000284948 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 24 25 25 26 26 28 28 22 24 27 44 27 29 45 29 9 22 32 18 24 39 10 11 30 12 14 13 16 13 15 17 18 31 19 33 20 34 21 35 19 36 21 37 38 23 25 40 26 27 41 28 42 29 43 1.2169 1.2121 1.3753 0.9965 1.2089 1.3745 0.9975 1.208 1.4752 1.3944 1.0159 1.434 1.4079 1.0236 1.5293 1.5262 1.129 1.4267 1.3794 1.428 1.3819 1.4696 1.3876 1.3866 1.4153 1.0953 1.403 1.0889 1.4092 1.0887 1.4079 1.0868 1.4068 1.088 1.3938 1.0893 1.0896 1.4996 1.3327 1.0988 1.5012 1.4805 1.0977 1.3323 1.0997 1.4822 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 27 29 9 9 22 18 18 24 7 7 7 10 10 11 9 9 12 9 9 13 10 10 13 11 11 12 10 10 18 12 12 19 11 11 20 13 13 21 8 8 14 15 15 18 16 16 21 17 17 20 1 1 7 22 22 25 2 2 8 23 23 27 24 24 28 3 3 4 26 26 29 5 5 6 3 5 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 44 45 22 32 32 24 39 39 10 11 30 11 30 30 12 14 14 13 16 16 13 15 15 12 17 17 18 31 31 19 33 33 20 34 34 21 35 35 14 19 19 18 36 36 21 37 37 20 38 38 7 23 23 25 40 40 8 26 26 27 41 41 28 42 42 4 25 25 29 43 43 6 28 28 112.5428 112.5943 120.9102 116.7275 122.3506 125.5549 115.7542 118.6496 111.4401 112.3804 109.5259 102.4288 110.5398 110.3704 110.0685 128.2512 121.678 110.17 128.8546 120.9609 108.6848 120.1414 131.1726 108.58 120.4803 130.9394 117.666 121.237 121.0968 118.9992 120.9434 120.0571 118.3133 121.1814 120.505 118.3609 121.2089 120.4302 121.4812 117.333 121.1831 120.325 118.9221 120.7522 120.8655 119.1972 119.9371 121.0186 119.1657 119.8157 122.1999 123.385 114.3972 122.727 114.1812 123.0334 123.9886 122.8888 113.1093 120.6634 124.0328 115.2974 122.8738 114.058 122.9967 120.1218 109.4863 130.3893 120.6805 124.1162 115.1958 120.437 109.2922 130.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 44 44 45 45 22 22 22 32 32 32 9 9 32 32 24 24 39 39 18 18 39 39 7 7 11 11 30 30 7 7 10 10 30 30 9 9 14 14 9 9 12 12 9 9 16 16 9 9 13 13 10 10 15 15 10 10 13 13 11 11 12 12 10 10 31 31 12 12 33 33 11 11 34 34 13 13 35 35 8 8 14 14 16 16 37 37 1 1 7 7 22 22 40 40 2 2 8 8 23 23 41 41 24 24 42 42 26 26 43 43 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 27 27 29 29 9 9 9 9 9 9 22 22 22 22 18 18 18 18 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 4 25 6 28 10 11 30 10 11 30 1 23 1 23 14 19 14 19 2 26 2 26 12 14 12 14 12 14 13 16 13 16 13 16 13 15 13 15 18 31 18 31 12 17 12 17 20 34 20 34 11 17 11 17 19 33 19 33 21 35 21 35 8 19 8 19 18 36 18 36 21 37 21 37 20 38 20 38 15 36 15 36 17 38 17 38 25 40 25 40 27 41 27 41 28 42 28 42 3 4 3 4 29 43 29 43 5 6 5 6 -1.1536 179.387 -1.2943 179.3044 125.8646 -119.8196 3.235 -52.9197 61.3961 -175.5493 2.2783 -179.2122 -179.007 -0.4975 12.1449 -168.4387 -170.2369 9.1795 -0.3246 178.3781 -177.8801 0.8226 122.8948 -57.6631 2.5352 -178.0227 -115.0596 64.3825 -122.1767 59.2176 -2.4713 178.9231 115.244 -63.3616 -1.737 178.6183 178.7778 -0.8669 -179.1329 1.0325 0.2513 -179.5833 1.572 -178.6318 -179.6943 0.1019 178.5881 -1.2334 0.1144 -179.7071 0.1053 -179.6622 179.6971 -0.0704 0.7223 -179.4628 -178.8305 0.9844 -0.2106 179.7409 179.5337 -0.5148 179.8762 0.4822 -0.289 -179.683 -0.002 179.7123 -179.8185 -0.1043 -0.2195 179.9445 179.6033 -0.2327 0.1066 -179.9679 -179.8453 0.0801 179.9647 0.2558 -0.617 179.674 0.1109 -179.814 179.9457 0.0208 -107.1206 70.1757 74.3899 -108.3139 177.7415 -1.2904 0.6838 -178.3481 -105.8332 71.1747 75.4477 -107.5443 -176.582 4.0319 2.5306 -176.8555 177.4778 -1.4756 0.7356 -178.2178 -175.1367 5.5398 3.9057 -175.4178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 21321 NPrTT= 111342 LenC2= 16129 LenP2D= 49104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.43D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00177 0.00541 0.00770 0.00820 0.01011 0.01123 0.01219 0.01256 0.01401 0.01459 0.01569 0.01653 0.01707 0.01759 0.01770 0.01848 0.01925 0.01977 0.02016 0.02019 0.02033 0.02036 0.02054 0.02067 0.02079 0.02083 0.02100 0.02130 0.02137 0.02169 0.02178 0.02195 0.02215 0.02929 0.02992 0.03969 0.04710 0.04810 0.05576 0.05690 0.06345 0.06561 0.12921 0.13409 0.15016 0.15932 0.15986 0.15998 0.15999 0.16000 0.16000 0.16001 0.16004 0.16010 0.16024 0.16099 0.16167 0.17015 0.19030 0.21689 0.21899 0.22001 0.22020 0.22029 0.22434 0.22632 0.22682 0.23230 0.23514 0.23985 0.24358 0.24646 0.24771 0.24998 0.25005 0.25024 0.25112 0.25491 0.25995 0.26981 0.28599 0.29060 0.30762 0.32404 0.33618 0.33739 0.33849 0.33937 0.34002 0.34093 0.34367 0.34534 0.34653 0.34863 0.34906 0.34943 0.34978 0.35066 0.35204 0.35345 0.35947 0.37052 0.39728 0.40932 0.41560 0.42810 0.43160 0.43573 0.43801 0.43951 0.44768 0.45084 0.45599 0.46485 0.47009 0.47163 0.48135 0.48244 0.48532 0.48821 0.50077 0.51669 0.59068 0.60036 0.85531 0.96540 1.00707 1.01032 RFO step: Lambda=-6.81968319D-08. 1 2 0.00142440 0.00000060 0.00000033 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.40562 2.40198 2.65314 1.88102 2.36881 2.65454 1.88098 2.36788 2.78076 2.61888 1.93113 2.68819 2.63773 1.93352 2.89315 2.89983 2.09736 2.69494 2.64626 2.69554 2.65158 2.78918 2.66787 2.66790 2.69359 2.06262 2.66212 2.06910 2.68074 2.07001 2.67441 2.07064 2.69278 2.07443 2.67895 2.07015 2.07059 2.82814 2.57499 2.07308 2.82675 2.80342 2.07031 2.57763 2.07315 2.80242 2.07105 1.90748 1.90834 2.12267 2.06316 2.09404 2.24144 2.01466 2.02538 1.98203 2.01349 1.83069 1.78730 1.94209 1.91060 1.91988 2.22975 2.13353 1.92238 2.24660 2.11385 1.90038 2.08623 2.29652 1.89295 2.09983 2.29038 2.05784 2.13223 2.09310 2.07729 2.11488 2.09100 2.06901 2.10739 2.10677 2.07070 2.11407 2.09841 2.14262 2.04213 2.09840 2.11288 2.08621 2.08409 2.10433 2.09094 2.08790 2.10861 2.08920 2.08537 2.14195 2.10415 2.03707 2.18496 2.00868 2.08625 2.16960 2.09705 2.01653 2.10577 2.14890 2.02791 2.19662 2.00019 2.08263 2.13736 1.92534 2.22046 2.10717 2.15268 2.02272 2.13913 1.92345 2.22060 -0.01222 3.13640 -0.00786 3.13965 2.39692 -1.83059 0.27278 -0.83214 1.22354 -2.95629 0.04440 -3.09138 -3.00820 0.13920 0.11349 -3.03727 -3.09389 0.03853 0.04338 -3.09778 -3.03208 0.10994 2.23799 -0.91017 0.05528 -3.09287 -1.98437 1.15066 -2.21693 0.95371 -0.05508 3.11556 2.00703 -1.10551 -0.03694 3.11440 3.11079 -0.02106 -3.12546 0.02101 0.00884 -3.12788 0.03603 -3.11243 -3.13204 0.00268 3.11418 -0.02122 0.00445 -3.13095 0.00054 -3.13317 3.13079 -0.00291 0.01635 -3.13102 -3.11291 0.02291 -0.00640 3.13583 3.12652 -0.01443 3.13961 0.00747 -0.00675 -3.13889 -0.00042 3.13465 -3.13631 -0.00124 -0.00781 3.13951 3.12760 -0.00827 0.00305 -3.13904 -3.13917 0.00193 3.13874 0.00366 -0.01178 3.13633 0.00413 -3.13697 3.14000 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-0.00001 -0.00012 -0.00004 0.00000 -0.00018 -0.00001 0.00008 -0.00012 0.00000 0.00006 -0.00005 0.00000 0.00003 -0.00004 0.00003 -0.00001 0.00007 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00009 0.00005 -0.00004 0.00013 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00019 0.00000 -0.00042 0.00018 -0.00002 0.00000 0.00003 -0.00003 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00007 0.00005 -0.00012 -0.00025 0.00020 0.00004 -0.00003 -0.00001 0.00004 0.00002 -0.00015 0.00013 0.00003 0.00000 -0.00003 0.00006 0.00008 -0.00015 0.00000 -0.00004 0.00003 0.00004 0.00008 -0.00011 -0.00005 0.00009 0.00006 -0.00007 -0.00113 -0.00111 -0.00074 -0.00018 -0.00016 0.00021 0.00034 0.00041 -0.00064 -0.00057 0.00110 0.00118 0.00067 0.00075 -0.00052 -0.00036 -0.00010 0.00007 0.00032 0.00029 0.00030 0.00027 0.00027 0.00024 -0.00031 -0.00020 -0.00030 -0.00019 -0.00070 -0.00058 -0.00019 -0.00008 -0.00017 -0.00005 -0.00004 0.00006 -0.00007 0.00003 0.00020 0.00012 0.00010 0.00002 -0.00013 -0.00007 -0.00001 0.00005 0.00000 0.00009 -0.00013 -0.00004 0.00010 -0.00005 0.00024 0.00010 -0.00001 0.00002 -0.00011 -0.00008 0.00024 0.00015 0.00014 0.00006 -0.00001 -0.00015 0.00013 -0.00001 0.00000 0.00002 -0.00006 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00020 -0.00006 -0.00012 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00083 0.00060 0.00076 0.00053 -0.00021 -0.00022 0.00002 0.00001 -0.00010 -0.00005 -0.00026 -0.00021 -0.00091 -0.00076 -0.00090 -0.00076 0.00012 0.00014 0.00007 0.00008 0.00000 -0.00014 -0.00001 -0.00016 2.40559 2.40198 2.65296 1.88101 2.36889 2.65443 1.88098 2.36795 2.78071 2.61887 1.93116 2.68815 2.63776 1.93352 2.89321 2.89980 2.09740 2.69490 2.64626 2.69554 2.65163 2.78916 2.66790 2.66791 2.69359 2.06262 2.66213 2.06910 2.68075 2.07000 2.67440 2.07064 2.69278 2.07443 2.67895 2.07015 2.07059 2.82819 2.57498 2.07309 2.82678 2.80345 2.07031 2.57764 2.07314 2.80243 2.07105 1.90757 1.90838 2.12263 2.06330 2.09401 2.24143 2.01469 2.02535 1.98203 2.01351 1.83088 1.78730 1.94167 1.91078 1.91986 2.22975 2.13356 1.92235 2.24665 2.11382 1.90038 2.08622 2.29653 1.89297 2.09984 2.29035 2.05784 2.13225 2.09308 2.07728 2.11492 2.09096 2.06901 2.10744 2.10672 2.07072 2.11408 2.09838 2.14260 2.04216 2.09838 2.11289 2.08618 2.08410 2.10434 2.09090 2.08793 2.10860 2.08917 2.08541 2.14202 2.10420 2.03695 2.18471 2.00888 2.08629 2.16958 2.09704 2.01657 2.10579 2.14875 2.02805 2.19665 2.00019 2.08260 2.13743 1.92542 2.22031 2.10718 2.15264 2.02275 2.13916 1.92352 2.22048 -0.01227 3.13649 -0.00780 3.13958 2.39580 -1.83169 0.27204 -0.83232 1.22338 -2.95608 0.04474 -3.09097 -3.00884 0.13864 0.11458 -3.03609 -3.09322 0.03929 0.04285 -3.09813 -3.03218 0.11002 2.23831 -0.90988 0.05558 -3.09261 -1.98410 1.15090 -2.21724 0.95351 -0.05538 3.11538 2.00633 -1.10610 -0.03714 3.11432 3.11062 -0.02111 -3.12550 0.02107 0.00877 -3.12785 0.03623 -3.11231 -3.13194 0.00270 3.11405 -0.02129 0.00444 -3.13090 0.00053 -3.13308 3.13066 -0.00296 0.01645 -3.13106 -3.11267 0.02300 -0.00641 3.13585 3.12641 -0.01451 3.13985 0.00762 -0.00660 -3.13883 -0.00043 3.13450 -3.13618 -0.00126 -0.00782 3.13953 3.12753 -0.00831 0.00304 -3.13905 -3.13921 0.00188 3.13854 0.00361 -0.01189 3.13636 0.00414 -3.13695 3.13999 -0.00111 -2.54362 0.50973 0.59223 -2.63761 3.09017 -0.01299 0.04044 -3.06272 -2.57351 0.47400 0.56750 -2.66817 3.13641 0.00241 -0.04106 3.10813 3.09028 -0.01205 0.04681 -3.05551 -3.14024 0.00748 -0.03511 3.11261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.007324 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.824575e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 22 23 23 24 25 25 26 26 28 28 22 24 27 44 27 29 45 29 9 22 32 18 24 39 10 11 30 12 14 13 16 13 15 17 18 31 19 33 20 34 21 35 19 36 21 37 38 23 25 40 26 27 41 28 42 29 43 1.273 1.2711 1.404 0.9954 1.2535 1.4047 0.9954 1.253 1.4715 1.3858 1.0219 1.4225 1.3958 1.0232 1.531 1.5345 1.1099 1.4261 1.4003 1.4264 1.4032 1.476 1.4118 1.4118 1.4254 1.0915 1.4087 1.0949 1.4186 1.0954 1.4152 1.0957 1.425 1.0977 1.4176 1.0955 1.0957 1.4966 1.3626 1.097 1.4958 1.4835 1.0956 1.364 1.0971 1.483 1.096 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 27 29 9 9 22 18 18 24 7 7 7 10 10 11 9 9 12 9 9 13 10 10 13 11 11 12 10 10 18 12 12 19 11 11 20 13 13 21 8 8 14 15 15 18 16 16 21 17 17 20 1 1 7 22 22 25 2 2 8 23 23 27 24 24 28 3 3 4 26 26 29 5 5 6 3 5 7 7 7 8 8 8 9 9 9 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 44 45 22 32 32 24 39 39 10 11 30 11 30 30 12 14 14 13 16 16 13 15 15 12 17 17 18 31 31 19 33 33 20 34 34 21 35 35 14 19 19 18 36 36 21 37 37 20 38 38 7 23 23 25 40 40 8 26 26 27 41 41 28 42 42 4 25 25 29 43 43 6 28 28 109.2904 109.3395 121.6202 118.2104 119.9795 128.4249 115.4318 116.0456 113.562 115.3647 104.8909 102.4047 111.2736 109.4696 110.0011 127.7554 122.2425 110.1441 128.7206 121.1147 108.884 119.5322 131.5809 108.4578 120.3114 131.2293 117.9058 122.1677 119.926 119.0199 121.1736 119.8056 118.5455 120.7446 120.7089 118.6424 121.1275 120.23 122.7631 117.0056 120.2292 121.0588 119.5308 119.4093 120.5694 119.8019 119.6279 120.8147 119.7022 119.4831 122.7249 120.5589 116.7153 125.1889 115.0888 119.5334 124.309 120.1524 115.5386 120.652 123.1231 116.191 125.8572 114.6024 119.3258 122.4619 110.3139 127.2228 120.7322 123.3394 115.8931 122.5629 110.2053 127.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 44 44 45 45 22 22 22 32 32 32 9 9 32 32 24 24 39 39 18 18 39 39 7 7 11 11 30 30 7 7 10 10 30 30 9 9 14 14 9 9 12 12 9 9 16 16 9 9 13 13 10 10 15 15 10 10 13 13 11 11 12 12 10 10 31 31 12 12 33 33 11 11 34 34 13 13 35 35 8 8 14 14 16 16 37 37 1 1 7 7 22 22 40 40 2 2 8 8 23 23 41 41 24 24 42 42 26 26 43 3 3 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 27 27 29 29 9 9 9 9 9 9 22 22 22 22 18 18 18 18 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 4 25 6 28 10 11 30 10 11 30 1 23 1 23 14 19 14 19 2 26 2 26 12 14 12 14 12 14 13 16 13 16 13 16 13 15 13 15 18 31 18 31 12 17 12 17 20 34 20 34 11 17 11 17 19 33 19 33 21 35 21 35 8 19 8 19 18 36 18 36 21 37 21 37 20 38 20 38 15 36 15 36 17 38 17 38 25 40 25 40 27 41 27 41 28 42 28 42 3 4 3 4 29 43 29 43 5 6 5 -0.7002 179.7026 -0.4504 179.8888 137.3336 -104.8848 15.6289 -47.6782 70.1034 -169.3828 2.5439 -177.1231 -172.3572 7.9758 6.5024 -174.0229 -177.267 2.2077 2.4854 -177.4896 -173.7256 6.2994 128.2274 -52.1488 3.1675 -177.2087 -113.696 65.9278 -127.0208 54.6438 -3.1559 178.5087 114.9941 -63.3413 -2.1167 178.4418 178.235 -1.2065 -179.0755 1.2037 0.5066 -179.2143 2.0644 -178.3293 -179.4525 0.1538 178.4296 -1.2159 0.255 -179.3904 0.0307 -179.5173 179.3811 -0.1669 0.9371 -179.3941 -178.3565 1.3124 -0.3668 179.6696 179.1366 -0.827 179.8861 0.4278 -0.3866 -179.8449 -0.0238 179.6023 -179.6973 -0.0712 -0.4476 179.8807 179.198 -0.4737 0.1746 -179.8536 -179.8614 0.1103 179.8364 0.2098 -0.6748 179.6986 0.2364 -179.7354 179.9087 -0.0631 -145.7863 29.1706 33.8884 -151.1547 177.0657 -0.7315 2.3156 -175.4816 -147.4458 27.1607 32.5303 -152.8632 179.755 0.1818 -2.3008 178.126 177.0528 -0.6982 2.6782 -175.0729 -179.9224 0.4367 -2.0109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:21,20,17,16,19,15,26,23,28,25,14,18,13,12,11,10,24,22,29,27,9,8,7,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,29.1/rA:45O1O1OO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11s12;s10;s12;s11;s13;s8s14;s15s18;s16;s17s20;s1s7;s22;s2s8;s23;s24;s3s4s25;s26;s5s6s28;s9;s14;s7;s15;s16;s17;s19;s20;s21;s8;s23;s25;s26;s28;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.490171 0.000000 5.608747 5.883702 0.000000 5.222214 7.377111 2.240903 0.000000 10.536217 5.583081 10.927579 12.714828 0.000000 10.627059 5.214624 9.935415 11.910402 2.242933 0.000000 2.287691 4.920833 5.351676 5.184613 10.271932 10.073765 0.000000 6.613837 2.315019 7.696275 9.011554 5.353725 5.167627 5.527135 0.000000 2.810970 4.993762 6.707638 6.648948 9.905920 9.958757 1.475248 5.097645 0.000000 3.996928 4.126972 7.021750 7.393965 8.752560 8.765407 2.482837 3.720473 1.529308 0.000000 3.903890 6.352807 7.789525 7.458611 11.079396 11.144089 2.493995 6.087062 1.526155 2.381721 0.000000 5.191014 5.209650 8.149740 8.433245 9.364189 9.386294 3.496309 4.218730 2.423160 1.426717 2.352983 0.000000 5.148429 6.445136 8.569561 8.468493 10.778350 10.831836 3.501844 5.667552 2.423089 2.353469 1.428030 1.469644 0.000000 4.377406 2.805264 6.674799 7.448721 7.448266 7.410915 3.163687 2.485773 2.617914 1.379376 3.738348 2.450540 3.668553 0.000000 6.416194 5.281418 8.881722 9.413210 8.780102 8.773761 4.713517 3.723994 3.736687 2.439060 3.715603 1.387573 2.601960 2.848015 0.000000 4.211056 7.594189 8.314238 7.608463 12.400784 12.485243 3.201086 7.459579 2.623876 3.743332 1.381854 3.666550 2.445233 5.075286 4.979705 0.000000 6.340433 7.755927 9.728647 9.486105 11.869526 11.934841 4.723977 6.778246 3.737059 3.713980 2.443480 2.598646 1.386570 4.980413 3.291690 2.842276 0.000000 5.790683 2.923828 7.555348 8.549882 6.687100 6.601005 4.472762 1.434008 3.863172 2.391347 4.710356 2.786025 4.233796 1.415272 2.437359 6.090607 5.357002 0.000000 6.665946 4.298765 8.610182 9.463512 7.442948 7.382490 5.107395 2.426527 4.297736 2.784220 4.705267 2.404474 3.828441 2.458422 1.403036 6.054534 4.672611 1.406793 0.000000 5.613409 8.739565 9.512320 8.734047 13.366199 13.458806 4.504991 8.334933 3.865928 4.713548 2.396340 4.233292 2.784918 6.090583 5.359224 1.409173 2.438719 6.916063 6.613074 0.000000 6.520315 8.807546 10.148285 9.592620 13.125904 13.210214 5.118963 8.043037 4.290263 4.700679 2.779721 3.824718 2.399859 6.050581 4.675626 2.437999 1.407882 6.610161 6.037070 1.393829 0.000000 1.216865 5.189625 4.813926 4.451742 10.547718 10.400581 1.394413 6.271756 2.496836 3.608134 3.576229 4.770009 4.756065 4.021705 5.978009 3.980422 5.954721 5.408121 6.241623 5.360583 6.192219 0.000000 2.395380 5.672978 3.580707 2.953028 11.164278 10.767339 2.433246 7.030621 3.821805 4.767530 4.764473 5.889526 5.888577 5.020840 7.018850 5.037127 7.019033 6.315861 7.199707 6.327760 7.193666 1.499608 0.000000 6.443414 1.212078 6.925629 8.451456 4.813559 4.453445 5.666314 1.407913 5.516147 4.374873 6.732342 5.197168 6.570529 3.002721 4.951663 8.054151 7.792289 2.527167 3.752427 9.081958 8.967786 6.136043 6.713435 0.000000 3.363143 5.113082 2.332741 2.443911 10.582872 9.978587 3.149871 6.699818 4.536591 5.129541 5.621170 6.304973 6.558894 5.064851 7.255424 6.096735 7.745170 6.214282 7.212512 7.364675 8.088082 2.487179 1.332745 6.193417 0.000000 7.824658 2.387195 7.767827 9.509871 3.578054 2.953043 7.142212 2.427917 7.014562 5.846185 8.215961 6.571574 7.984481 4.481131 6.146192 9.546920 9.156547 3.808156 4.824767 10.551106 10.378600 7.547645 8.025550 1.501170 7.374913 0.000000 4.669171 6.187187 1.375305 1.208905 11.511598 10.710270 4.519193 7.874213 5.953040 6.533665 6.926487 7.643460 7.854210 6.437578 8.547825 7.282293 8.967680 7.495274 8.478623 8.478580 9.236236 3.850362 2.445515 7.264682 1.480476 8.304265 0.000000 8.530209 3.349397 8.904321 10.617717 2.330742 2.443551 8.051377 3.148361 7.763489 6.589895 8.952941 7.265831 8.686912 5.246880 6.772175 10.286244 9.830441 4.521263 5.433069 11.273610 11.070830 8.409862 9.006112 2.489949 8.433161 1.332332 9.412208 0.000000 9.917739 4.656376 9.847049 11.700748 1.374477 1.208011 9.471709 4.514544 9.233906 8.052027 10.422064 8.688209 10.124659 6.706034 8.111372 11.759425 11.239247 5.924046 6.738026 12.737233 12.503273 9.791729 10.298371 3.854335 9.628081 2.446916 10.492636 1.482225 0.000000 2.360752 5.140620 7.089121 6.998973 9.805563 10.075388 2.136442 5.407591 1.129006 2.196592 2.191653 3.153726 3.153201 3.004324 4.391040 3.003161 4.390720 4.289532 4.846451 4.284265 4.834444 2.573093 4.059089 5.719023 4.859914 7.182058 6.310170 7.786140 9.259909 0.000000 3.876723 2.117129 5.972846 6.861238 7.173690 7.122923 3.105200 2.744694 2.906309 2.160871 4.286070 3.449213 4.511950 1.095309 3.943324 5.519276 5.874170 2.191795 3.453479 6.682189 6.827502 3.602862 4.504267 2.713857 4.427340 4.193026 5.797401 4.978251 6.423531 3.067501 0.000000 3.202152 5.045493 5.058870 4.946052 10.477207 10.078158 1.015903 5.547734 2.134596 2.738235 2.811602 3.536044 3.571473 3.370219 4.635161 3.516057 4.696869 4.504846 5.035570 4.651675 5.136778 2.119546 2.607329 5.728262 3.076972 7.171747 4.292865 8.192745 9.575074 3.035544 3.433957 0.000000 7.342036 6.310262 9.814968 10.277123 9.463727 9.467128 5.586278 4.590111 4.582054 3.434449 4.250175 2.159860 2.920143 3.936938 1.088933 5.363541 3.132737 3.423552 2.164424 5.464695 4.534014 6.895068 7.924302 5.891192 8.202749 6.984691 9.459842 7.556750 8.830298 5.245439 5.032244 5.447885 0.000000 3.668585 7.818390 7.986372 7.070686 12.773527 12.864789 3.156426 7.984382 2.914412 4.293188 2.157009 4.508605 3.439728 5.520999 5.871573 1.088719 3.930963 6.684199 6.832869 2.174543 3.423678 3.559980 4.536737 8.418238 5.728671 9.918200 6.851757 10.665238 12.137457 3.066413 5.769031 3.605017 6.351914 0.000000 7.288852 8.094909 10.432119 10.326930 11.850975 11.908437 5.591621 6.829465 4.582019 4.248391 3.437571 2.918303 2.159922 5.367150 3.135175 3.929010 1.086772 5.464795 4.530560 3.421653 2.170970 6.877528 7.922059 7.972485 8.549575 9.246946 9.761540 9.878889 11.235460 5.245973 6.358580 5.487189 2.624269 5.017672 0.000000 7.730753 4.821840 9.383637 10.363808 7.162526 7.069127 6.171268 2.643357 5.383994 3.872170 5.726336 3.385374 4.736873 3.445582 2.151414 7.051576 5.403332 2.174373 1.087952 7.507454 6.802691 7.301106 8.211190 4.038443 8.141249 4.818914 9.354800 5.318091 6.480992 5.915298 4.355481 6.045920 2.474617 7.870666 5.071098 0.000000 6.147782 9.711565 10.075671 9.079565 14.401256 14.505190 5.265562 9.398956 4.771266 5.744293 3.381793 5.320837 3.874140 7.113951 6.443243 2.160974 3.422827 7.986188 7.702305 1.089259 2.155134 5.953631 6.817158 10.106735 7.935336 11.585631 8.957413 12.311919 13.780377 5.091940 7.644911 5.421595 6.511025 2.493218 4.317000 8.592847 0.000000 7.574936 9.821419 11.125731 10.509198 14.003843 14.094145 6.184430 8.936365 5.378692 5.726537 3.869286 4.739688 3.385725 7.054097 5.415234 3.422243 2.159766 7.512452 6.810284 2.154132 1.089614 7.248925 8.204437 9.924979 9.103313 11.306349 10.204283 11.981397 13.395112 5.904292 7.871101 6.152324 5.084351 4.319275 2.489371 7.477608 2.479193 0.000000 7.596324 3.202830 8.597896 9.964596 5.011983 4.845327 6.449572 1.023561 5.931661 4.480215 6.788209 4.725479 6.194986 3.369397 3.950245 8.169930 7.178970 2.092751 2.551689 8.938033 8.509100 7.257744 8.026064 2.100418 7.684639 2.534250 8.827137 3.016536 4.219256 6.256069 3.745200 6.427982 4.634873 8.773041 7.080470 2.327910 10.018509 9.331760 0.000000 2.864775 6.770432 4.035458 2.740813 12.247474 11.858516 3.129893 8.089139 4.465376 5.588124 5.161924 6.602615 6.385501 5.997256 7.804245 5.143339 7.390625 7.308858 8.112059 6.354132 7.360821 2.192252 1.098757 7.808030 2.140095 9.124277 2.709774 10.100042 11.392391 4.664132 5.541677 3.274391 8.647921 4.474060 8.350685 9.139649 6.675252 8.314355 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0.000000 3.766224 6.502332 7.569350 7.560528 11.142233 11.231976 2.540620 6.122085 1.534526 2.389151 0.000000 5.264206 5.351367 8.025807 8.636441 9.155101 9.475087 3.556481 4.249275 2.423066 1.426100 2.355061 0.000000 5.075975 6.598208 8.367079 8.659597 10.615845 10.926563 3.572200 5.704710 2.428387 2.361093 1.426420 1.475973 0.000000 4.694802 2.913160 6.692075 7.554899 7.546763 7.472052 3.173762 2.499980 2.632538 1.400340 3.764878 2.474985 3.699576 0.000000 6.558576 5.402973 8.803105 9.681713 8.304021 8.846026 4.794481 3.734793 3.756463 2.451872 3.742879 1.411778 2.633910 2.869518 0.000000 3.916206 7.759723 8.033693 7.668545 12.530277 12.591508 3.246418 7.514897 2.649027 3.771030 1.403156 3.691198 2.464157 5.120155 5.030137 0.000000 6.217096 7.935457 9.500522 9.733733 11.591352 12.055836 4.824515 6.838590 3.766470 3.746850 2.461823 2.630280 1.411793 5.037084 3.343420 2.864091 0.000000 6.115841 2.997421 7.602123 8.730710 6.478351 6.647706 4.513466 1.422528 3.889743 2.420956 4.751128 2.828802 4.282267 1.425385 2.467049 6.151942 5.431097 0.000000 6.906399 4.393691 8.604760 9.714585 6.933513 7.448677 5.168600 2.427953 4.314826 2.798204 4.732189 2.430485 3.861279 2.471315 1.408735 6.104210 4.728497 1.424958 0.000000 5.307059 8.921783 9.201891 8.857832 13.366198 13.582343 4.577904 8.403840 3.900795 4.753110 2.425609 4.272421 2.818258 6.149966 5.424701 1.418587 2.463351 6.994360 6.678935 0.000000 6.299321 8.995302 9.868699 9.810157 12.937050 13.336786 5.219578 8.110193 4.329418 4.740964 2.810120 3.861830 2.431364 6.113193 4.734236 2.463260 1.415237 6.689682 6.099199 1.417638 0.000000 1.273001 5.547932 4.907161 4.437192 11.282564 10.711859 1.385849 6.490871 2.494852 3.700564 3.508504 4.827506 4.741161 4.181696 6.085722 3.836327 5.934067 5.588235 6.390991 5.231785 6.123465 0.000000 2.407814 5.941815 3.646928 2.941637 11.863706 11.015567 2.454622 7.204783 3.835758 4.859671 4.779764 5.996913 5.959840 5.132754 7.174351 4.998736 7.108723 6.469866 7.365946 6.317662 7.248542 1.496590 0.000000 6.992299 1.271074 7.289313 8.692220 4.914103 4.437978 5.769612 1.395826 5.608145 4.458491 6.827587 5.270024 6.656485 3.065944 4.990292 8.171075 7.897795 2.537710 3.767690 9.207460 9.085921 6.468305 6.984982 0.000000 3.611112 5.474954 2.370253 2.453961 11.389477 10.355931 2.986973 6.864673 4.426982 5.102745 5.453442 6.250207 6.433002 5.117646 7.256262 5.870447 7.614264 6.304532 7.269504 7.138336 7.910667 2.539078 1.362627 6.526574 0.000000 8.388248 2.400684 8.237702 9.783049 3.647888 2.943352 7.244565 2.446672 7.098967 5.922452 8.302922 6.638023 8.062284 4.539628 6.178888 9.655952 9.253080 3.824075 4.841482 10.668288 10.487304 7.888489 8.314292 1.495850 7.761710 0.000000 4.831717 6.457054 1.403979 1.253521 12.290169 11.031968 4.447108 8.026088 5.900521 6.556263 6.859513 7.676431 7.840676 6.493553 8.635414 7.163585 8.968498 7.601202 8.592799 8.376676 9.196047 3.889895 2.473605 7.547059 1.483507 8.643824 0.000000 9.380459 3.617009 9.585455 11.107906 2.368854 2.453130 8.254570 2.975058 7.917202 6.634899 9.015558 7.157921 8.617832 5.315925 6.491435 10.396718 9.711248 4.364909 5.103759 11.318021 11.009587 8.961611 9.510342 2.547250 9.031953 1.364021 9.968680 0.000000 10.722347 4.829845 10.555858 12.165888 1.404724 1.253030 9.656364 4.435816 9.375911 8.111370 10.494533 8.630259 10.093969 6.780157 7.917645 11.873578 11.170087 5.836272 6.519294 12.800053 12.479774 10.307523 10.769110 3.894859 10.216691 2.475318 11.041483 1.482978 0.000000 2.350472 5.257977 7.017966 6.905884 10.206713 10.148016 2.058295 5.447062 1.109875 2.192888 2.172998 3.137346 3.132385 3.025147 4.397142 3.000983 4.391123 4.318513 4.858931 4.290536 4.844432 2.504396 3.979228 5.812620 4.766569 7.266087 6.224103 8.044495 9.482016 0.000000 4.302881 2.207804 6.057844 6.896129 7.516497 7.170351 3.092910 2.751149 2.932970 2.186276 4.320350 3.472368 4.544938 1.091491 3.960929 5.570819 5.932109 2.185266 3.458565 6.745528 6.893627 3.805219 4.605992 2.782290 4.529651 4.256702 5.851055 5.210573 6.613597 3.113480 0.000000 3.238851 5.067760 4.649989 5.018317 10.574840 10.066302 1.021908 5.512081 2.152054 2.768739 2.950580 3.658513 3.748053 3.322583 4.767680 3.668820 4.926513 4.506316 5.105235 4.854551 5.376272 2.092895 2.613070 5.738898 2.726960 7.184935 4.108425 8.240528 9.619120 2.979404 3.314149 0.000000 7.448272 6.432517 9.714837 10.591756 8.812598 9.536356 5.686823 4.599347 4.611659 3.454324 4.288047 2.189125 2.962929 3.964370 1.094922 5.425447 3.193089 3.455174 2.171812 5.542793 4.602135 6.995782 8.093805 5.922637 8.196085 7.007132 9.558631 7.184968 8.556674 5.257563 5.055726 5.622253 0.000000 3.278058 7.968728 7.690646 7.034678 13.037219 12.958669 3.166385 8.032554 2.934279 4.315709 2.177210 4.530496 3.459520 5.556436 5.919409 1.095403 3.959451 6.736116 6.877239 2.190754 3.458352 3.351211 4.426538 8.531369 5.465152 10.024331 6.678582 10.848161 12.308531 3.064091 5.812047 3.702077 6.413206 0.000000 7.208211 8.276852 10.226393 10.627558 11.411530 12.035215 5.705166 6.893072 4.616752 4.286051 3.462106 2.956053 2.189331 5.429142 3.189191 3.959793 1.095734 5.544277 4.591138 3.454962 2.182893 6.888696 8.045128 8.073205 8.450655 9.338677 9.799461 9.671714 11.095093 5.252969 6.420107 5.728523 2.686963 5.055139 0.000000 7.989770 4.889492 9.398291 10.648720 6.378755 7.116405 6.243813 2.628419 5.411541 3.895885 5.767406 3.425796 4.786440 3.460881 2.171176 7.116573 5.477067 2.184435 1.097740 7.591301 6.882875 7.466233 8.396960 4.017950 8.220613 4.798463 9.494076 4.811184 6.122362 5.937666 4.358623 6.127849 2.494048 7.929552 5.150589 0.000000 5.790228 9.900743 9.739390 9.182433 14.444491 14.634983 5.341201 9.474677 4.816084 5.791620 3.420800 5.366340 3.913668 7.180301 6.514655 2.181095 3.450175 8.070784 7.774334 1.095477 2.178361 5.804641 6.787401 10.241496 7.689508 11.712053 8.833424 12.384955 13.867153 5.110984 7.716476 5.625360 6.594871 2.522467 4.351762 8.682878 0.000000 7.337216 10.018506 10.829405 10.754338 13.740019 14.232754 6.294181 9.013609 5.424145 5.775080 3.905744 4.787548 3.426677 7.125879 5.485380 3.450412 2.177197 7.603124 6.884738 2.176984 1.095710 7.179698 8.266420 10.049617 8.923091 11.421633 10.169246 11.886226 13.344103 5.920447 7.944949 6.407680 5.165531 4.357098 2.509831 7.572141 2.498475 0.000000 7.992242 3.229181 8.700226 10.137180 4.552842 4.925436 6.470972 1.023177 5.954001 4.499274 6.812772 4.742427 6.218240 3.381916 3.939665 8.215583 7.221739 2.078596 2.532986 8.994809 8.559580 7.461717 8.186074 2.061409 7.816329 2.529871 8.952307 2.624312 4.010156 6.307298 3.755928 6.378109 4.617742 8.814666 7.123955 2.281996 10.082056 9.391789 0.000000 2.663373 6.905960 4.041744 2.643634 12.835514 11.945008 3.369742 8.252696 4.656844 5.819159 5.463877 6.921872 6.743322 6.154567 8.155412 5.441865 7.814102 7.517612 8.404197 6.716998 7.789010 2.198992 1.097026 7.991496 2.129301 9.294857 2.679471 10.495592 11.731184 4.660342 5.607420 3.606283 9.050587 4.686536 8.803422 9.449027 7.031989 8.767138 9.243581 0.000000 3.999525 4.606996 2.477442 3.369221 10.445947 9.433212 2.815912 5.907872 4.139325 4.500082 5.248368 5.641212 6.029714 4.343880 6.505607 5.900054 7.256513 5.413593 6.398082 7.141870 7.734400 2.840247 2.165293 5.588555 1.095559 6.817724 2.199026 8.087347 9.276265 4.615098 3.783098 2.362365 7.461189 5.690817 7.995863 7.298320 7.818845 8.756684 6.831496 3.123975 0.000000 8.693182 2.639240 7.913365 9.548827 4.040969 2.643360 7.621676 3.367753 7.668292 6.607684 8.948481 7.434030 8.819342 5.214255 7.072841 10.263667 10.052606 4.674758 5.770546 11.339135 11.242497 8.148234 8.389891 2.192601 7.715650 1.097061 8.433444 2.128358 2.678648 7.834596 4.762899 7.512624 7.933985 10.551356 10.195007 5.775868 12.358474 12.203136 3.536504 9.331401 6.793439 0.000000 9.359505 4.022076 10.120964 11.543819 2.469537 3.366088 8.220918 2.805671 7.694153 6.345036 8.676566 6.707064 8.162855 5.129610 5.930611 10.064475 9.175769 4.048349 4.569215 10.900455 10.502050 9.007099 9.710679 2.858051 9.351591 2.169066 10.404236 1.095950 2.195409 7.801600 5.208057 8.264190 6.538159 10.589551 9.063258 4.176818 11.976926 11.333593 2.262233 10.706533 8.417168 3.125137 0.000000 6.753344 7.120866 0.995391 2.408557 12.584500 11.059996 6.122581 8.758592 7.538251 7.943233 8.502513 9.010653 9.322547 7.678326 9.782353 8.899179 10.428426 8.566665 9.573020 10.045712 10.748668 5.766306 4.416809 8.141516 3.238069 9.006428 1.971120 10.362824 11.259897 7.959377 7.024223 5.601178 10.682691 8.505831 11.160176 10.344788 10.529052 11.688935 9.593108 4.628750 3.464348 8.599453 10.951979 0.000000 12.517373 6.755428 12.519358 14.134594 0.995371 2.411615 11.484405 6.108875 11.084485 9.767359 12.119641 10.140185 11.603430 8.497301 9.283476 13.507167 12.579213 7.445394 7.908350 14.353848 13.927235 12.164544 12.692952 5.773036 12.175508 4.419054 13.013440 3.237315 1.972334 11.155004 8.424286 11.473796 9.778276 14.000008 12.390358 7.331932 15.431795 14.728155 5.505235 13.652526 11.234342 4.629631 3.456806 13.210828 0.000000 0.1630489 0.0802576 0.0568171 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= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 111342 LenC2= 15986 LenP2D= 48653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.61D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1368.40700380874 -1368.54608174894 -0.139077940198 -1368.63574538426 -0.089663635323 -1367.77074042053 0.865004963729 -1368.91563660715 -1.144896186622 -1368.95212056693 -0.036483959777 -1368.97644295803 -0.024322391098 -1368.98079157798 -0.004348619947 -1368.98101731201 -0.000225734031 -1368.98105295529 -0.000035643284 -1368.98106479716 -0.000011841872 -1368.98107585572 -0.000011058559 -1368.98106822153 0.000007634191 -1368.98107865192 -0.000010430385 -1368.98107905772 -0.000000405801 -1368.98107906261 -0.000000004893 -1368.98107906295 -0.000000000344 -1368.98107906296 -0.000000000003 -1368.98107906297 -0.000000000014 -1368.98107906 19 1.364015762485e+03 -8.087757419106e+03 2.910236098137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 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. -3.67320865e-01 -2.18813435e+00 -1.17552940e+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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001640292 0.001627100 0.073526890 0.029636821 0.067244946 0.019812254 -0.031153211 -0.000041685 -0.010283236 0.062400411 0.036936547 0.000296228 -0.008971858 -0.014663419 0.028186756 -0.026847234 0.028355480 -0.061293082 -0.003053355 0.000264098 0.013922525 0.006210140 0.002167244 0.003211002 -0.001739350 -0.001458094 0.001649462 0.014691088 -0.008452676 0.001504644 -0.014447233 -0.006143092 -0.000738338 0.010082551 0.011785402 0.007180047 -0.010420745 0.011156986 0.004725058 -0.006866787 0.011171819 0.005502986 -0.004416406 -0.010189754 -0.005392500 0.007391325 0.005666082 0.003600200 0.006532648 -0.008501100 -0.003627585 -0.018575291 0.004548252 -0.000990261 0.003032236 -0.005201642 -0.001694798 0.010181801 0.008674920 0.005216310 0.002144089 -0.013022506 -0.006277940 0.002208584 -0.007891513 -0.068848887 0.023048205 -0.012514772 0.014575655 -0.026467957 -0.069509157 -0.020701579 -0.017605730 0.009713893 -0.014250529 0.019580876 0.012401275 -0.020285884 -0.039253053 -0.028554283 0.003424063 -0.017595204 -0.011630227 0.013290145 0.024337199 -0.017296819 0.039530791 0.001693316 0.006121908 -0.013687290 0.000489742 -0.003833886 -0.001954921 -0.000027261 0.003858592 -0.004796446 0.000825257 -0.003843553 -0.001831082 0.001131711 0.003864221 0.002199050 -0.000942052 -0.005311639 -0.002808078 -0.005291299 -0.002705014 -0.002382847 0.004406580 0.000152179 0.000607475 0.003476504 -0.002424293 -0.000848416 -0.002391042 0.002849222 0.000371666 -0.002961761 0.004866413 -0.001857838 0.002643984 -0.000758271 0.001509967 -0.005428435 -0.000071920 0.003027211 0.001738214 0.001426331 -0.001711630 0.003854732 -0.002465798 0.002420832 0.004357544 0.001632201 -0.003028053 0.073526890 0.018447058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.01187588628 -1369.01217498396 -0.000299097680 -1369.01217314910 0.000001834859 -1369.01217638647 -0.000003237366 -1369.01225506152 -0.000078675055 -1369.01226529979 -0.000010238268 -1369.01225647078 0.000008829013 -1369.01226691165 -0.000010440867 -1369.01226749454 -0.000000582897 -1369.01226749934 -0.000000004800 -1369.01226749958 -0.000000000234 -1369.01226749965 -0.000000000069 -1369.01226749967 -0.000000000021 -1369.01226750 13 1.362647342877e+03 -8.031733251171e+03 2.882809795585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 939524096 MDV= 939311187 LenX= 939311187 LenY= 939207062 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.021694 0.026389 0.033148 0.033932 0.052874 0.064532 0.074792 0.085449 0.097997 0.102506 0.107315 0.109514 0.114005 0.119265 0.120445 0.123934 0.126543 0.127793 0.140757 0.143876 0.146450 0.155118 0.165856 0.174662 0.176731 0.181513 0.190790 0.194652 0.202614 0.206728 0.209303 0.216581 0.223467 0.227494 0.235221 0.235678 0.240070 0.246723 0.251637 0.252369 0.261340 0.262346 0.264200 0.269493 0.273359 0.278131 0.281878 0.288065 0.291069 0.296673 0.300618 0.307155 0.312314 0.315298 0.320499 0.327754 0.331395 0.333605 0.339684 0.350410 0.352687 0.354612 0.358183 0.360084 0.362681 0.365771 0.369102 0.372121 0.372568 0.378216 0.381920 0.387897 0.395392 0.396918 0.401259 0.406312 0.408762 0.415785 0.418774 0.421975 0.425133 0.428861 0.439999 0.442473 0.453097 0.455259 0.458818 0.467662 0.473187 0.479979 0.486785 0.497474 0.499521 0.509409 0.516933 0.519487 0.533160 0.543654 0.550024 0.557915 0.566378 0.574244 0.585967 0.590987 0.594506 0.596277 0.612230 0.613210 0.626681 0.630127 0.638364 0.642344 0.646215 0.654141 0.675648 0.679638 0.694616 0.719052 0.725061 0.732304 0.737131 0.739293 0.748552 0.759015 0.760796 0.766002 0.781771 0.785174 0.786344 0.794479 0.796988 0.815666 0.843862 0.845751 0.856212 0.859665 0.866638 0.874081 0.886895 0.901498 0.908602 0.922534 0.930068 0.934145 0.945846 0.958346 0.961695 0.979494 0.997525 1.002886 1.005201 1.016502 1.026845 1.040018 1.054503 1.059932 1.116664 1.132102 1.134815 1.146953 1.171722 1.194609 1.210685 1.219238 1.236691 1.259967 1.271726 1.279369 1.294544 1.319715 1.365159 1.387139 1.410310 1.447033 1.463583 1.521306 1.542574 1.550500 1.681596 1.689720 1.695664 1.702556 22.247195 22.291000 22.312332 22.427450 22.437837 22.438480 22.518652 22.533515 22.538893 22.567716 22.581345 22.609039 22.647034 22.667826 22.672817 22.679706 22.715132 22.720201 22.735443 22.790078 22.808261 31.475438 31.477950 41.434876 41.443103 41.514373 41.522568 41.531734 41.546684 29.116211 29.116174 29.117241 29.117268 29.117340 29.117573 22.044462 22.045139 15.957789 15.957825 15.957519 15.957348 15.956681 15.956639 15.953001 15.955478 15.953294 15.955135 15.954633 15.951666 15.951708 15.954769 15.952126 15.952081 15.952564 15.954594 15.956077 15.955894 15.954464 2.511448 2.511354 2.438240 2.436719 2.849988 2.850318 2.120240 2.024903 1.596279 1.537902 1.624879 1.627721 1.611112 1.649048 1.630586 1.703426 1.693335 1.754868 1.681461 1.647521 1.676016 1.619017 1.751938 1.578863 1.522284 1.600196 1.559157 1.333557 1.231210 1.329169 1.361185 1.561636 1.764688 1.694261 1.567799 1.978613 1.569496 2.102969 1.516193 1.401606 1.511246 1.451770 1.373858 1.313708 1.386150 1.477012 1.649807 1.466898 2.008306 2.045175 1.580260 2.183717 1.466635 1.543672 2.150092 1.170662 1.434833 1.495951 1.453615 1.438569 2.151841 2.235189 1.696240 1.635282 2.365658 1.381146 1.459920 2.395829 1.422556 2.405509 1.742736 2.291928 1.474010 1.840949 1.854153 1.579020 1.393518 1.529726 2.041489 2.242000 1.724158 1.869110 1.943258 1.593195 1.480137 1.588577 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2.471818 2.492645 2.470497 2.798373 2.549142 2.467038 2.679514 2.732658 2.693269 2.681923 2.662741 2.729375 2.679721 2.611757 2.712275 2.514619 2.549387 2.596073 2.552974 2.835754 2.895399 2.772846 2.750275 2.734629 2.834017 2.906930 2.914912 2.845795 2.824023 2.742014 2.851069 2.856621 2.808693 2.866577 2.878853 2.774634 2.732614 2.833475 2.841981 2.722082 2.865641 2.670352 2.658264 2.925686 2.735045 2.625317 2.890669 2.760167 3.000870 3.149662 2.788843 2.781189 2.799187 2.709811 2.878431 3.233341 3.241241 3.543836 3.285565 3.162107 3.245511 4.850279 4.858946 5.085022 5.132414 5.090843 5.121298 57.411110 57.409892 57.409309 57.404534 57.405849 57.406307 57.408417 57.388713 57.385260 57.405536 57.401000 57.409759 57.416020 57.393684 57.400627 57.394348 57.391760 57.395431 57.401852 57.386244 57.384650 80.072953 80.073655 105.854860 105.854857 105.842535 105.842481 105.844920 105.844451 1.362647342877D+03 PT11856.100S 2018-03-29T07:28:04.000+02:00 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207585 -0.193812 -0.425682 -0.212771 -0.426689 -0.207246 -0.357354 -0.483149 -0.401885 0.313799 0.312486 0.179451 0.162804 -0.571196 -0.387663 -0.439918 -0.404353 0.540877 -0.504753 -0.238079 -0.237000 0.195623 -0.281634 0.154782 -0.273144 -0.287955 0.178629 -0.266242 0.177634 0.288740 0.322720 0.321499 0.247984 0.262826 0.245898 0.234261 0.233384 0.232038 0.321697 0.273756 0.285302 0.278830 0.278582 0.380875 0.383638 0.00000 -18.74945 -14.06963 -14.04565 -10.05763 -10.04938 -10.03263 -10.01896 -9.97720 -9.96332 -9.95769 -9.95716 -9.94790 -9.94703 -9.93253 -9.93100 -9.93000 -9.92907 -9.92670 -9.92286 -9.92090 -9.91888 -9.91810 -9.91686 -9.91611 -1.03218 -1.02434 -0.97451 -0.96145 -0.95296 -0.94477 -0.88908 -0.86754 -0.81833 -0.78516 -0.76404 -0.75558 -0.73680 -0.71063 -0.69098 -0.67763 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13254 0.85916 0.97523 0.86774 1.02907 1.30696 1.03109 0.37987 0.44957 0.22943 1.13254 0.85916 0.97557 0.86836 1.27179 1.07601 1.02055 0.40316 0.26850 0.37107 1.13238 0.85935 0.95560 0.89222 1.18480 1.12506 1.12997 0.42855 0.34385 0.37214 1.13255 0.85915 0.97918 0.85102 1.08292 1.13421 1.15320 0.34312 0.29210 0.40626 1.13238 0.85936 0.95517 0.89239 1.05464 1.13088 1.25480 0.26937 0.36836 0.50987 1.13255 0.85914 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0.83415 -0.12301 -0.17341 0.12209 1.17434 0.81408 0.74561 0.57287 0.92802 0.88777 0.80929 0.19561 0.12808 0.23862 1.17442 0.81413 0.75557 0.53058 0.93808 0.88364 0.77811 0.14838 0.00932 0.20564 1.17442 0.81413 0.75589 0.52758 0.92167 0.89951 0.77864 0.04848 0.10102 0.20911 1.17451 0.81415 0.79436 0.22988 0.75158 0.89350 0.85658 0.15828 0.02944 0.04511 1.17447 0.81393 0.76383 0.57518 0.83939 0.91562 0.82456 0.12631 0.12335 0.10171 1.17450 0.81413 0.79164 0.24151 0.90658 0.82941 0.76486 0.04935 0.08518 0.15800 1.17441 0.81408 0.76115 0.51905 0.87310 0.88420 0.85096 0.14863 0.12523 0.12578 1.17448 0.81393 0.76441 0.57186 0.90888 0.95325 0.71722 0.06401 0.08766 0.19460 1.17466 0.81400 0.80967 0.22367 0.76119 0.90974 0.76748 0.11366 0.12027 0.12673 1.17440 0.81408 0.76025 0.51466 0.88578 0.93962 0.78447 0.06770 0.09610 0.23834 1.17465 0.81400 0.80889 0.22476 0.91438 0.78929 0.73585 0.12901 0.07068 0.16224 0.49798 0.21193 0.50372 0.16635 0.49230 0.18909 0.51537 0.23893 0.51385 0.22122 0.51608 0.24312 0.51498 0.25887 0.51528 0.25340 0.51558 0.25522 0.49545 0.18175 0.50343 0.21603 0.50823 0.22459 0.50263 0.21297 0.50956 0.23371 0.47243 0.14372 0.47187 0.14211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.260677 -0.246727 -0.423932 -0.233702 -0.427213 -0.229323 -0.365348 -0.469026 -0.370905 0.278885 0.302913 0.184938 0.158645 -0.575138 -0.380520 -0.422979 -0.391406 0.543918 -0.494281 -0.237891 -0.230451 0.252623 -0.258356 0.184836 -0.276575 -0.250302 0.178919 -0.275411 0.176250 0.290083 0.329930 0.318608 0.245698 0.264929 0.240793 0.226141 0.231318 0.229199 0.322802 0.280541 0.267184 0.284402 0.256730 0.383856 0.386020 0.00000 -4.14373816e-01 -2.57733238e+00 -1.75435349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0532 -6.5509 -4.4591 7.9942 -155.5054 -161.6501 -173.4234 6.0931 -6.7683 -8.3773 8.0209 1.8762 -9.8971 6.0931 -6.7683 -8.3773 -34.8704 -124.4401 -43.2094 -91.1919 -221.0481 6.5593 -36.5372 3.6486 -103.2714 -7.3941 -12806.2651 -7570.6505 -845.1418 208.1148 -391.4901 -1435.7871 -145.7905 -202.6592 57.2327 -3581.7587 -2687.0445 -1223.1082 91.5887 -82.3093 -276.9195 0 -1369.0122675 5.818E-9 2.428E-5 5.9633066,1.3949216,-7.3582282,4.5300571,-5.0320959,-6.2282848 C01 [X(C21H16N2O6)] -0.4143738 -2.5773324 -1.7543535 @ -0.000009044 0.000008261 -0.000030389 -0.000032807 -0.000039577 -0.000004842 0.000024065 -0.000008860 0.000010615 0.000048409 0.000040424 0.000024720 0.000007968 0.000005680 0.000002735 -0.000015785 0.000042787 -0.000009805 0.000001773 -0.000014946 -0.000022346 0.000090289 -0.000021038 0.000005505 0.000052682 0.000009625 0.000018619 0.000009398 -0.000063490 -0.000017018 -0.000031011 -0.000015943 -0.000022532 0.000022140 0.000058789 0.000023170 -0.000012571 0.000030580 0.000016405 -0.000000234 0.000016772 0.000011618 -0.000026732 -0.000022910 -0.000004460 0.000012297 0.000018391 0.000005702 0.000012316 -0.000001544 0.000001444 -0.000079853 0.000019336 -0.000011174 0.000038286 -0.000009780 -0.000003689 0.000008856 -0.000005270 -0.000001693 -0.000005855 -0.000006512 -0.000001042 0.000018789 -0.000046678 0.000053291 -0.000011312 0.000003699 -0.000040462 0.000030698 0.000064892 -0.000022441 0.000023726 -0.000016703 0.000022864 0.000005688 -0.000020999 0.000008616 -0.000075601 -0.000019829 -0.000036345 0.000009532 0.000030305 -0.000005474 0.000005815 -0.000054548 -0.000005300 -0.000042051 -0.000016320 0.000014695 -0.000011294 -0.000003340 0.000006647 -0.000008467 0.000036145 -0.000014065 -0.000011721 -0.000000271 -0.000003942 0.000009543 -0.000007206 0.000002535 0.000005152 -0.000004404 -0.000000949 -0.000002700 -0.000003875 -0.000001557 -0.000003808 0.000007679 0.000005864 -0.000007142 -0.000007723 -0.000001732 -0.000018749 0.000006540 0.000021309 0.000002615 0.000019349 0.000000301 -0.000002174 -0.000007211 0.000005873 -0.000011311 0.000003838 0.000004367 -0.000012817 -0.000010251 -0.000001273 0.000000159 0.000003582 -0.000003353 -0.000007155 0.000002554 -0.000001012 376.2344999999997 AuxInfo=1/0/N:21,20,17,16,19,15,26,23,28,25,14,18,13,12,11,10,24,22,29,27,9,8,7,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,29.1/rA:45O1O1OO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11s12;s10;s12;s11;s13;s8s14;s15s18;s16;s17s20;s1s7;s22;s2s8;s23;s24;s3s4s25;s26;s5s6s28;s9;s14;s7;s15;s16;s17;s19;s20;s21;s8;s23;s25;s26;s28;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284948 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2344999999997 0 1 AuxInfo=1/0/N:21,20,17,16,19,15,26,23,28,25,14,18,13,12,11,10,24,22,29,27,9,8,7,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,29.1/rA:45O1O1OO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11s12;s10;s12;s11;s13;s8s14;s15s18;s16;s17s20;s1s7;s22;s2s8;s23;s24;s3s4s25;s26;s5s6s28;s9;s14;s7;s15;s16;s17;s19;s20;s21;s8;s23;s25;s26;s28;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11473.inp" -scrdir="/scratch/" chk=000284948-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284948 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000030 0.075477 0.017650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.253059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2417.2638198218 322 760 322 102 102 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 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0.000000 3.766224 6.502332 7.569350 7.560527 11.142234 11.231977 2.540620 6.122085 1.534526 2.389151 0.000000 5.264206 5.351367 8.025807 8.636441 9.155101 9.475086 3.556482 4.249275 2.423067 1.426099 2.355061 0.000000 5.075976 6.598209 8.367080 8.659597 10.615845 10.926563 3.572201 5.704710 2.428388 2.361093 1.426420 1.475974 0.000000 4.694802 2.913160 6.692076 7.554898 7.546763 7.472052 3.173762 2.499980 2.632539 1.400341 3.764879 2.474985 3.699577 0.000000 6.558576 5.402974 8.803106 9.681713 8.304021 8.846026 4.794481 3.734793 3.756463 2.451872 3.742879 1.411778 2.633910 2.869518 0.000000 3.916206 7.759723 8.033693 7.668544 12.530277 12.591508 3.246417 7.514897 2.649026 3.771029 1.403155 3.691198 2.464157 5.120155 5.030138 0.000000 6.217095 7.935456 9.500522 9.733732 11.591352 12.055836 4.824514 6.838589 3.766469 3.746848 2.461822 2.630280 1.411792 5.037084 3.343419 2.864090 0.000000 6.115841 2.997422 7.602123 8.730710 6.478352 6.647706 4.513466 1.422528 3.889743 2.420956 4.751128 2.828801 4.282267 1.425385 2.467049 6.151942 5.431096 0.000000 6.906399 4.393691 8.604760 9.714584 6.933514 7.448677 5.168600 2.427953 4.314826 2.798203 4.732189 2.430484 3.861279 2.471315 1.408734 6.104210 4.728496 1.424957 0.000000 5.307059 8.921783 9.201892 8.857833 13.366198 13.582343 4.577904 8.403840 3.900795 4.753110 2.425609 4.272422 2.818258 6.149967 5.424701 1.418588 2.463350 6.994360 6.678935 0.000000 6.299321 8.995303 9.868699 9.810157 12.937050 13.336786 5.219578 8.110193 4.329418 4.740963 2.810120 3.861830 2.431364 6.113194 4.734236 2.463260 1.415237 6.689682 6.099199 1.417638 0.000000 1.273001 5.547933 4.907161 4.437192 11.282564 10.711859 1.385849 6.490872 2.494851 3.700565 3.508503 4.827506 4.741161 4.181696 6.085722 3.836326 5.934066 5.588235 6.390990 5.231785 6.123465 0.000000 2.407814 5.941815 3.646928 2.941636 11.863706 11.015566 2.454623 7.204783 3.835758 4.859671 4.779764 5.996913 5.959841 5.132755 7.174352 4.998736 7.108722 6.469867 7.365946 6.317663 7.248542 1.496590 0.000000 6.992299 1.271074 7.289313 8.692220 4.914103 4.437977 5.769613 1.395826 5.608146 4.458492 6.827587 5.270024 6.656485 3.065944 4.990293 8.171076 7.897794 2.537711 3.767690 9.207461 9.085921 6.468306 6.984982 0.000000 3.611111 5.474954 2.370253 2.453961 11.389477 10.355931 2.986972 6.864673 4.426981 5.102745 5.453441 6.250207 6.433002 5.117646 7.256262 5.870446 7.614263 6.304531 7.269504 7.138336 7.910666 2.539078 1.362627 6.526573 0.000000 8.388248 2.400683 8.237701 9.783048 3.647889 2.943352 7.244565 2.446672 7.098967 5.922452 8.302922 6.638022 8.062284 4.539628 6.178888 9.655952 9.253080 3.824075 4.841482 10.668288 10.487304 7.888489 8.314292 1.495849 7.761709 0.000000 4.831716 6.457054 1.403979 1.253521 12.290169 11.031968 4.447107 8.026089 5.900520 6.556263 6.859513 7.676430 7.840676 6.493552 8.635415 7.163584 8.968497 7.601202 8.592799 8.376676 9.196047 3.889895 2.473604 7.547059 1.483507 8.643824 0.000000 9.380459 3.617009 9.585455 11.107906 2.368855 2.453131 8.254570 2.975058 7.917203 6.634900 9.015558 7.157920 8.617832 5.315925 6.491434 10.396717 9.711247 4.364909 5.103759 11.318021 11.009587 8.961611 9.510343 2.547250 9.031953 1.364021 9.968680 0.000000 10.722347 4.829845 10.555858 12.165888 1.404724 1.253030 9.656364 4.435816 9.375912 8.111371 10.494534 8.630259 10.093969 6.780158 7.917645 11.873578 11.170087 5.836273 6.519295 12.800053 12.479774 10.307524 10.769111 3.894860 10.216691 2.475319 11.041483 1.482979 0.000000 2.350472 5.257976 7.017966 6.905884 10.206713 10.148015 2.058295 5.447062 1.109874 2.192888 2.172998 3.137346 3.132386 3.025147 4.397142 3.000983 4.391122 4.318512 4.858930 4.290536 4.844433 2.504395 3.979228 5.812620 4.766568 7.266087 6.224103 8.044495 9.482016 0.000000 4.302881 2.207805 6.057844 6.896129 7.516497 7.170351 3.092910 2.751149 2.932970 2.186276 4.320350 3.472368 4.544938 1.091490 3.960929 5.570819 5.932108 2.185266 3.458564 6.745528 6.893627 3.805220 4.605992 2.782290 4.529651 4.256701 5.851055 5.210573 6.613597 3.113479 0.000000 3.238851 5.067760 4.649990 5.018317 10.574841 10.066302 1.021908 5.512081 2.152054 2.768739 2.950580 3.658513 3.748053 3.322583 4.767680 3.668820 4.926512 4.506316 5.105234 4.854551 5.376271 2.092895 2.613071 5.738898 2.726960 7.184935 4.108425 8.240528 9.619121 2.979403 3.314149 0.000000 7.448272 6.432517 9.714838 10.591756 8.812598 9.536356 5.686823 4.599347 4.611660 3.454324 4.288048 2.189126 2.962930 3.964370 1.094922 5.425448 3.193088 3.455173 2.171813 5.542793 4.602135 6.995782 8.093806 5.922638 8.196085 7.007133 9.558631 7.184967 8.556674 5.257563 5.055726 5.622253 0.000000 3.278058 7.968728 7.690646 7.034677 13.037219 12.958669 3.166385 8.032555 2.934278 4.315708 2.177210 4.530496 3.459520 5.556436 5.919410 1.095403 3.959451 6.736115 6.877239 2.190755 3.458352 3.351211 4.426538 8.531369 5.465151 10.024330 6.678582 10.848161 12.308531 3.064092 5.812047 3.702077 6.413206 0.000000 7.208211 8.276853 10.226393 10.627558 11.411530 12.035215 5.705165 6.893073 4.616752 4.286051 3.462106 2.956053 2.189330 5.429142 3.189192 3.959792 1.095734 5.544276 4.591138 3.454961 2.182893 6.888695 8.045128 8.073205 8.450655 9.338678 9.799460 9.671714 11.095093 5.252968 6.420107 5.728522 2.686964 5.055138 0.000000 7.989770 4.889492 9.398291 10.648719 6.378755 7.116405 6.243813 2.628418 5.411542 3.895885 5.767407 3.425796 4.786440 3.460881 2.171176 7.116573 5.477067 2.184434 1.097740 7.591301 6.882875 7.466233 8.396960 4.017950 8.220613 4.798463 9.494076 4.811183 6.122362 5.937666 4.358622 6.127849 2.494049 7.929552 5.150590 0.000000 5.790229 9.900743 9.739390 9.182434 14.444491 14.634983 5.341201 9.474677 4.816084 5.791620 3.420799 5.366340 3.913667 7.180302 6.514655 2.181095 3.450175 8.070784 7.774334 1.095477 2.178361 5.804641 6.787401 10.241496 7.689508 11.712053 8.833424 12.384955 13.867153 5.110985 7.716476 5.625360 6.594871 2.522467 4.351761 8.682879 0.000000 7.337216 10.018506 10.829405 10.754338 13.740019 14.232754 6.294181 9.013609 5.424145 5.775080 3.905744 4.787548 3.426676 7.125879 5.485380 3.450413 2.177197 7.603124 6.884738 2.176984 1.095709 7.179698 8.266421 10.049617 8.923090 11.421633 10.169246 11.886225 13.344103 5.920447 7.944948 6.407679 5.165531 4.357098 2.509831 7.572141 2.498475 0.000000 7.992242 3.229182 8.700227 10.137180 4.552841 4.925435 6.470973 1.023177 5.954002 4.499274 6.812773 4.742427 6.218240 3.381916 3.939666 8.215583 7.221738 2.078597 2.532987 8.994809 8.559580 7.461718 8.186075 2.061410 7.816329 2.529871 8.952308 2.624312 4.010156 6.307298 3.755928 6.378110 4.617742 8.814667 7.123956 2.281995 10.082056 9.391790 0.000000 2.663372 6.905959 4.041744 2.643634 12.835514 11.945007 3.369741 8.252696 4.656844 5.819159 5.463876 6.921872 6.743322 6.154567 8.155412 5.441864 7.814101 7.517612 8.404197 6.716998 7.789010 2.198992 1.097025 7.991496 2.129301 9.294857 2.679470 10.495592 11.731184 4.660342 5.607420 3.606282 9.050587 4.686535 8.803421 9.449026 7.031989 8.767138 9.243582 0.000000 3.999525 4.606996 2.477443 3.369222 10.445947 9.433211 2.815912 5.907872 4.139325 4.500082 5.248368 5.641211 6.029714 4.343880 6.505607 5.900054 7.256512 5.413593 6.398082 7.141870 7.734400 2.840248 2.165294 5.588555 1.095560 6.817723 2.199026 8.087346 9.276265 4.615098 3.783098 2.362365 7.461189 5.690817 7.995862 7.298320 7.818845 8.756684 6.831496 3.123975 0.000000 8.693182 2.639240 7.913365 9.548826 4.040969 2.643359 7.621676 3.367752 7.668292 6.607685 8.948481 7.434030 8.819342 5.214254 7.072841 10.263667 10.052605 4.674759 5.770546 11.339135 11.242497 8.148235 8.389891 2.192600 7.715650 1.097061 8.433444 2.128358 2.678648 7.834596 4.762899 7.512624 7.933985 10.551356 10.195007 5.775868 12.358474 12.203136 3.536504 9.331401 6.793438 0.000000 9.359505 4.022076 10.120964 11.543818 2.469537 3.366088 8.220918 2.805671 7.694153 6.345037 8.676567 6.707063 8.162855 5.129610 5.930611 10.064475 9.175769 4.048349 4.569215 10.900456 10.502050 9.007100 9.710680 2.858051 9.351591 2.169066 10.404236 1.095950 2.195410 7.801600 5.208057 8.264190 6.538159 10.589551 9.063258 4.176818 11.976926 11.333593 2.262233 10.706533 8.417168 3.125137 0.000000 6.753344 7.120866 0.995391 2.408558 12.584501 11.059996 6.122581 8.758593 7.538251 7.943234 8.502513 9.010653 9.322548 7.678326 9.782354 8.899179 10.428426 8.566665 9.573020 10.045713 10.748669 5.766307 4.416809 8.141516 3.238069 9.006427 1.971121 10.362824 11.259897 7.959377 7.024223 5.601179 10.682692 8.505831 11.160176 10.344788 10.529053 11.688935 9.593109 4.628750 3.464348 8.599453 10.951979 0.000000 12.517373 6.755427 12.519358 14.134593 0.995371 2.411614 11.484405 6.108874 11.084486 9.767359 12.119641 10.140184 11.603430 8.497301 9.283476 13.507166 12.579212 7.445394 7.908350 14.353848 13.927235 12.164544 12.692951 5.773036 12.175507 4.419054 13.013440 3.237314 1.972333 11.155003 8.424285 11.473796 9.778276 14.000008 12.390358 7.331931 15.431794 14.728154 5.505234 13.652525 11.234341 4.629630 3.456806 13.210827 0.000000 C21H16N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2344999999997 AuxInfo=1/0/N:21,20,17,16,19,15,26,23,28,25,14,18,13,12,11,10,24,22,29,27,9,8,7,2,1,5,6,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,29.1/rA:45O1O1OO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s9;s10;s11s12;s10;s12;s11;s13;s8s14;s15s18;s16;s17s20;s1s7;s22;s2s8;s23;s24;s3s4s25;s26;s5s6s28;s9;s14;s7;s15;s16;s17;s19;s20;s21;s8;s23;s25;s26;s28;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1630489 0.0802576 0.0568171 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= 21321 NPrTT= 111342 LenC2= 15986 LenP2D= 48653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.61D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1368.43593710962 -1368.44279724494 -0.006860135321 -1367.20332458599 1.239472658945 -1368.63626685598 -1.432942269989 -1368.80439686215 -0.168130006172 -1368.77270875302 0.031688109133 -1368.95707798546 -0.184369232437 -1369.00894628742 -0.051868301967 -1369.01094595664 -0.001999669211 -1369.01193965359 -0.000993696957 -1369.01206630462 -0.000126651030 -1369.01209886734 -0.000032562718 -1369.01212588133 -0.000027013985 -1369.01214221751 -0.000016336189 -1369.01214516207 -0.000002944558 -1369.01224005020 -0.000094888128 -1369.01225411899 -0.000014068792 -1369.01224360324 0.000010515751 -1369.01225502808 -0.000011424838 -1369.01225557996 -0.000000551882 -1369.01225558586 -0.000000005896 -1369.01225558636 -0.000000000497 -1369.01225558637 -0.000000000017 -1369.01225558646 -0.000000000092 -1369.01225559 24 1.362647440089e+03 -8.031733465721e+03 2.882809950224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 939524096 MDV= 939310659 LenX= 939310659 LenY= 939206534 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523320 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= 610000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.38D+03 2.29D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.83D+02 3.45D+00. 135 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.10D+00 1.11D-01. 135 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 9.31D-04 2.02D-03. 120 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 2.49D-07 3.54D-05. 28 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.50D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 6.10D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 691 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.440 -55.994 323.485 19.086 18.304 156.474 803.560 -87.390 638.247 79.185 69.110 332.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7099.200S 2018-03-29T07:57:53.000+02:00 -18.82838 -18.82030 -18.78299 -18.77502 -18.76241 -18.74944 -14.06962 -14.04566 -10.05763 -10.04938 -10.03262 -10.01896 -9.97720 -9.96332 -9.95769 -9.95716 -9.94789 -9.94702 -9.93253 -9.93099 -9.93000 -9.92907 -9.92670 -9.92286 -9.92090 -9.91888 -9.91810 -9.91686 -9.91611 -1.03218 -1.02434 -0.97450 -0.96145 -0.95296 -0.94477 -0.88908 -0.86754 -0.81833 -0.78515 -0.76404 -0.75557 -0.73680 -0.71063 -0.69099 -0.67762 -0.65948 -0.64823 -0.63035 -0.60629 -0.57578 -0.56591 -0.56284 -0.54907 -0.53957 -0.53684 -0.52635 -0.50949 -0.49208 -0.47943 -0.47706 -0.45541 -0.45380 -0.44114 -0.43398 -0.42976 -0.42629 -0.42112 -0.41632 -0.41228 -0.40703 -0.40604 -0.40386 -0.40152 -0.39137 -0.38614 -0.37789 -0.37701 -0.37277 -0.36345 -0.35885 -0.35341 -0.35042 -0.34611 -0.34449 -0.33594 -0.32759 -0.31565 -0.30902 -0.30122 -0.29385 -0.28730 -0.27781 -0.26992 -0.25349 -0.25161 -0.24925 -0.24507 -0.24100 -0.22883 -0.22830 -0.21826 -0.20083 -0.13319 -0.12190 -0.07809 -0.06665 -0.04462 -0.03888 -0.02645 -0.00886 0.01408 0.02170 0.02639 0.03315 0.03393 0.05287 0.06454 0.07478 0.08544 0.09799 0.10249 0.10732 0.10951 0.11400 0.11926 0.12045 0.12394 0.12654 0.12780 0.14075 0.14388 0.14643 0.15512 0.16586 0.17467 0.17675 0.18153 0.19079 0.19466 0.20262 0.20673 0.20930 0.21657 0.22347 0.22750 0.23522 0.23569 0.24006 0.24674 0.25164 0.25240 0.26135 0.26235 0.26422 0.26950 0.27337 0.27813 0.28187 0.28806 0.29108 0.29667 0.30063 0.30717 0.31231 0.31531 0.32049 0.32776 0.33139 0.33361 0.33968 0.35042 0.35269 0.35462 0.35819 0.36009 0.36269 0.36578 0.36911 0.37212 0.37258 0.37822 0.38193 0.38792 0.39539 0.39693 0.40126 0.40632 0.40877 0.41578 0.41879 0.42198 0.42512 0.42886 0.44001 0.44247 0.45309 0.45527 0.45880 0.46767 0.47320 0.48000 0.48678 0.49745 0.49953 0.50943 0.51696 0.51947 0.53316 0.54367 0.55004 0.55792 0.56637 0.57425 0.58597 0.59098 0.59453 0.59628 0.61222 0.61322 0.62668 0.63013 0.63836 0.64234 0.64623 0.65416 0.67567 0.67965 0.69462 0.71906 0.72505 0.73229 0.73712 0.73930 0.74855 0.75901 0.76080 0.76600 0.78177 0.78517 0.78635 0.79447 0.79698 0.81568 0.84387 0.84576 0.85621 0.85967 0.86664 0.87409 0.88691 0.90149 0.90861 0.92254 0.93006 0.93416 0.94584 0.95834 0.96169 0.97949 0.99753 1.00288 1.00519 1.01649 1.02686 1.04004 1.05451 1.05994 1.11666 1.13208 1.13479 1.14693 1.17174 1.19459 1.21068 1.21925 1.23670 1.25998 1.27172 1.27937 1.29458 1.31973 1.36517 1.38714 1.41030 1.44706 1.46359 1.52130 1.54259 1.55048 1.68161 1.68972 1.69567 1.70256 22.24720 22.29100 22.31233 22.42745 22.43784 22.43848 22.51865 22.53352 22.53890 22.56771 22.58134 22.60904 22.64704 22.66783 22.67281 22.67971 22.71513 22.72020 22.73544 22.79008 22.80826 31.47544 31.47795 41.43488 41.44310 41.51437 41.52257 41.53174 41.54669 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.260705 -0.246797 -0.423933 -0.233696 -0.427212 -0.229324 -0.365373 -0.469007 -0.370868 0.279298 0.302743 0.184864 0.158607 -0.574990 -0.380503 -0.422922 -0.391431 0.543654 -0.494343 -0.237861 -0.230489 0.252694 -0.258492 0.185038 -0.276498 -0.250280 0.178908 -0.275421 0.176253 0.290072 0.329851 0.318605 0.245677 0.264915 0.240814 0.226121 0.231295 0.229223 0.322800 0.280578 0.267181 0.284363 0.256720 0.383856 0.386017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.260705 -0.246797 -0.040077 -0.233696 -0.041195 -0.229324 -0.046768 -0.146207 -0.080796 0.279298 0.302743 0.184864 0.158607 -0.245139 -0.134826 -0.158007 -0.150617 0.543654 -0.268221 -0.006566 -0.001266 0.252694 0.022085 0.185038 -0.009318 0.034083 0.178908 -0.018701 0.176253 0.00000 -1.02179991e+00 -2.25651479e+00 -1.93794163e+00 4.68439652e+02 -5.59940324e+01 3.23484568e+02 1.90864365e+01 1.83036615e+01 1.56474213e+02 -10.9632 -4.2128 -2.0854 -0.0003 0.0005 0.0008 1.6833 12.8238 17.7613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.6399 12.7462 17.7494 27.8425 39.7783 42.4555 46.4561 53.6257 86.7964 93.7493 112.2532 128.0018 138.1801 151.7885 155.0314 157.0662 159.8541 189.8067 199.3645 229.4550 243.4678 276.5613 336.4344 347.8961 359.7796 364.6414 381.0933 397.8640 440.2528 452.8944 477.6313 489.2430 519.0098 537.8128 541.0599 556.9366 573.8317 582.5513 586.7147 593.7952 604.8067 622.0151 641.1026 643.4765 654.5566 660.9260 669.9914 691.8616 725.2580 727.3785 737.1903 748.2877 756.3650 780.0065 815.8247 832.5897 850.7606 884.5997 887.0480 890.4524 924.4380 924.9907 938.7524 941.5532 949.5065 953.7242 966.4219 975.6312 990.4911 995.4094 995.7363 997.0454 1026.7865 1048.9081 1054.4128 1073.6493 1110.6828 1136.8178 1154.4623 1171.8380 1193.3096 1201.6792 1217.3583 1220.0321 1224.6206 1229.6525 1239.9413 1262.8058 1263.1487 1273.1814 1288.3472 1304.8729 1316.1740 1327.8545 1329.9853 1370.5595 1388.4964 1443.4600 1449.9965 1457.7354 1472.0610 1487.9621 1508.4877 1571.0826 1578.1545 1593.1513 1595.7953 1618.4667 1623.8125 1638.6109 1641.7453 1650.2901 1651.4910 2983.8794 3114.6024 3126.6603 3136.6090 3144.3927 3146.5439 3148.0456 3150.9344 3151.1252 3153.3702 3164.7923 3186.2508 3521.7451 3524.6286 3525.9089 3546.8270 8.5084 8.8250 8.1044 6.5845 6.4145 10.8427 8.2193 8.5917 5.3273 6.6175 5.8711 4.9558 4.2056 3.7299 5.3501 4.3104 2.9531 6.7019 8.0282 6.1176 5.8616 4.8273 6.5544 4.7787 5.9313 7.2450 5.5417 4.9382 3.2157 3.6978 4.5139 4.2241 3.9756 3.8696 3.5497 1.8303 2.5540 2.0049 2.1284 3.1359 4.0545 3.2298 2.4170 1.4822 1.8640 3.9720 3.3439 5.4579 7.5741 8.2223 4.1325 2.3421 3.4015 2.0916 4.5997 1.6480 3.4382 1.7332 2.0696 2.1925 5.6552 5.7941 1.8291 3.6223 1.4034 1.4914 3.0498 2.9139 1.3355 1.3669 1.1294 2.9328 2.1198 2.4470 2.1524 3.2306 1.9518 2.0291 1.5110 1.1274 2.1237 1.6685 1.6441 1.3920 1.4190 2.2715 1.8567 1.3810 1.3857 2.0609 1.5482 1.7708 1.8997 2.1172 2.0868 5.9398 4.5921 3.0144 3.1711 3.0294 1.9886 3.8402 2.2850 7.6667 6.4697 6.6421 5.2402 7.1179 7.2323 8.2115 9.0509 6.3758 6.2749 1.0807 1.0889 1.0857 1.0896 1.0976 1.0968 1.0951 1.0866 1.0954 1.0877 1.1004 1.0934 1.0763 1.0642 1.0642 1.0781 0.0006 0.0008 0.0015 0.0030 0.0060 0.0115 0.0105 0.0146 0.0236 0.0343 0.0436 0.0478 0.0473 0.0506 0.0758 0.0627 0.0445 0.1423 0.1880 0.1898 0.2047 0.2175 0.4371 0.3408 0.4523 0.5676 0.4742 0.4606 0.3672 0.4469 0.6067 0.5957 0.6310 0.6595 0.6123 0.3345 0.4955 0.4009 0.4317 0.6515 0.8738 0.7363 0.5853 0.3616 0.4705 1.0223 0.8844 1.5393 2.3473 2.5631 1.3232 0.7727 1.1465 0.7498 1.8037 0.6731 1.4662 0.7991 0.9595 1.0243 2.8474 2.9209 0.9497 1.8920 0.7455 0.7993 1.6782 1.6341 0.7720 0.7980 0.6598 1.7178 1.3168 1.5862 1.4099 2.1941 1.4186 1.5450 1.1865 0.9121 1.7818 1.4196 1.4355 1.2207 1.2538 2.0237 1.6819 1.2975 1.3026 1.9683 1.5140 1.7764 1.9390 2.1994 2.1748 6.5738 5.2161 3.7005 3.9282 3.7928 2.5389 5.0095 3.0635 11.1495 9.4937 9.9328 7.8623 10.9853 11.2357 12.9905 14.3732 10.2308 10.0835 5.6689 6.2237 6.2536 6.3159 6.3942 6.3978 6.3940 6.3561 6.4085 6.3724 6.4934 6.5399 7.8650 7.7891 7.7952 7.9906 4.4838 0.4242 1.7722 0.6158 0.1218 0.5673 0.6596 0.3625 4.4955 2.5041 3.5039 0.6376 0.0032 4.8051 2.1944 3.6778 4.6696 2.0054 1.1548 10.1679 1.8348 1.5626 2.8058 0.5450 12.1347 6.1618 15.3649 7.8065 15.0188 3.5293 14.7876 12.8197 17.0925 53.0045 71.5725 29.0507 43.2057 79.6515 9.3159 0.8750 20.9038 62.0851 90.9644 65.7241 9.8005 23.6324 10.2707 2.5225 33.4099 33.9061 6.1363 49.6275 3.1338 56.0168 24.8897 40.6871 1.7601 0.9886 2.3539 4.5308 3.0664 12.9451 16.1391 1.8062 0.6122 0.8913 27.2655 21.5142 0.3422 26.6951 73.9607 4.6828 9.1112 255.3351 414.4030 73.7470 1.9133 1.0438 29.4457 4.1873 9.0503 2.7402 31.6357 35.6557 5.6075 29.2369 42.9542 18.6556 37.3652 11.1342 2.0272 10.5604 18.5789 150.6753 124.6170 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