Gaussian 09 GINC-KIMIK2158 CBGUSER 000113319 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 1 1 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28540.inp" -scrdir="/scratch/" chk=000113319.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 11 31 3 4 5 6 16 17 7 10 8 12 11 18 19 9 13 9 20 21 14 22 23 24 25 26 27 15 28 15 29 30 1.4207 0.9723 1.4724 1.3465 1.3395 1.5217 1.0933 1.0923 1.4125 1.3984 1.385 1.4928 1.521 1.0973 1.0951 1.4015 1.4039 1.3907 1.0856 1.0875 1.3943 1.0829 1.0947 1.0946 1.0909 1.097 1.0947 1.3964 1.0877 1.3944 1.0863 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 4 2 2 2 6 6 16 2 2 7 2 2 8 3 3 3 11 11 18 4 4 9 5 5 9 7 7 8 4 4 14 1 1 1 6 6 23 5 5 5 25 25 26 7 7 15 10 10 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 31 4 5 5 6 16 17 16 17 17 7 10 10 8 12 12 11 18 19 18 19 19 9 13 13 9 20 20 8 21 21 14 22 22 6 23 24 23 24 24 25 26 27 26 27 27 15 28 28 15 29 29 14 30 30 107.0545 120.0612 116.9254 123.0134 109.3084 110.6345 110.9791 111.0277 113.0605 101.6617 118.9921 120.5831 120.4248 120.4319 119.9074 119.6607 111.5273 110.3362 112.2102 108.7084 109.4166 104.3556 118.549 118.8443 122.6067 118.8578 121.5351 119.6071 120.1558 120.6632 119.181 119.9283 124.6023 115.4399 108.8569 108.5354 108.5277 110.9313 110.8708 109.0552 113.3686 110.4666 110.7375 105.3962 110.3769 106.1232 120.4117 120.5867 119.0016 120.1529 120.0004 119.8451 120.2379 119.8629 119.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 2 2 12 12 2 2 2 8 8 8 3 3 3 18 18 18 19 19 19 4 4 13 13 4 4 9 9 5 5 20 20 4 4 22 22 7 7 28 28 10 10 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 6 23 24 6 16 17 6 16 17 7 10 7 10 8 12 8 12 11 18 19 11 18 19 11 18 19 9 13 9 13 14 22 14 22 9 20 9 20 25 26 27 25 26 27 1 23 24 1 23 24 1 23 24 8 21 8 21 15 28 15 28 7 21 7 21 15 29 15 29 14 30 14 30 13 30 13 30 179.9734 -59.1845 59.2092 89.9948 -147.4439 -35.3755 -89.997 32.5642 144.6327 -179.995 0.0074 -0.0037 179.9987 179.9872 0.0099 -0.0044 -179.9817 179.5271 -59.5473 56.3615 57.2013 178.1268 -65.9644 -56.3154 64.6101 -179.481 0.0115 -179.9926 -179.9909 0.005 179.9929 -2.0742 -0.0047 177.9283 0.0044 179.9352 179.9817 -0.0875 53.3904 171.4225 -71.3028 -126.587 -8.5549 108.7198 179.3747 60.0152 -61.312 57.5035 -61.8559 176.8168 -55.8824 -175.2418 63.431 -0.0115 -179.9895 179.9927 0.0147 -0.0001 -179.9707 179.9956 0.025 0.0037 179.982 -179.9285 0.0498 -0.0006 179.5502 -178.1165 1.4342 -0.0051 -179.8894 179.966 0.0816 0.0055 179.8898 -179.546 0.3383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38038 LenC2= 6999 LenP2D= 23669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00488 0.00792 0.01068 0.01377 0.01788 0.01831 0.02034 0.02067 0.02092 0.02105 0.02136 0.02143 0.02148 0.02155 0.02161 0.02209 0.02245 0.02378 0.02541 0.03723 0.04553 0.04777 0.05398 0.05723 0.05963 0.07013 0.07381 0.08316 0.09513 0.11041 0.12119 0.12803 0.13350 0.14664 0.15736 0.16000 0.16000 0.16000 0.16003 0.16004 0.16084 0.16215 0.16480 0.21632 0.21918 0.22062 0.22161 0.22286 0.22733 0.23842 0.24708 0.24993 0.26118 0.30149 0.30549 0.33154 0.33862 0.33950 0.34013 0.34248 0.34260 0.34282 0.34398 0.34621 0.34943 0.35080 0.35124 0.35242 0.35265 0.35334 0.35438 0.35899 0.37806 0.38494 0.41443 0.43239 0.44563 0.44637 0.45561 0.46148 0.46656 0.47346 0.48227 0.53128 0.55783 0.60098 RFO step: Lambda=-1.33109468D-07. 1 2 0.00079344 0.00000060 0.00000043 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.76237 1.87053 2.84307 2.67728 2.60312 2.91695 2.07888 2.08242 2.73176 2.69349 2.68657 2.85012 2.90474 2.08785 2.08944 2.69468 2.70585 2.63393 2.06290 2.06914 2.64726 2.06149 2.10235 2.10201 2.08560 2.07874 2.09163 2.63502 2.06928 2.69768 2.06819 2.06642 1.93036 2.06956 2.08592 2.12724 1.95386 1.88539 1.88450 1.93085 1.94868 1.85661 2.07225 2.13158 2.07935 2.08397 2.10525 2.09393 1.95262 1.93845 1.93094 1.88927 1.88596 1.86340 2.07452 2.08667 2.12198 2.11119 2.06048 2.11151 2.09676 2.08553 2.10088 2.09084 2.12493 2.06736 1.82456 1.94569 1.94640 1.92946 1.92893 1.88899 1.96621 1.91163 1.95070 1.87956 1.88074 1.87121 2.10339 2.07168 2.10811 2.11931 2.07862 2.08525 2.08673 2.10469 2.09175 3.13629 -1.06198 1.05165 1.45871 -2.69439 -0.69316 -1.65059 0.47950 2.48073 3.14088 -0.00017 -0.03381 3.10833 3.13311 -0.01814 0.02492 -3.12633 -3.14158 -1.02833 1.03780 1.03775 -3.13219 -1.06605 -1.02637 1.08687 -3.13018 0.01921 -3.12859 -3.12291 0.01248 3.12916 -0.02397 -0.01189 3.11817 -0.00123 3.13804 -3.13323 0.00605 0.91079 3.00222 -1.20985 -2.24052 -0.14909 1.92203 -3.13699 1.05038 -1.04061 1.00471 -1.09110 3.10109 -1.00719 -3.10300 1.08918 0.00324 3.13877 -3.13202 0.00351 -0.00422 3.13839 3.13099 -0.00959 -0.01257 3.13515 3.13141 -0.00406 0.00311 3.14057 -3.12733 0.01013 -0.00463 3.14093 3.13592 -0.00170 0.00531 -3.14022 -3.13213 0.00552 0.00005 0.00005 0.00004 0.00015 0.00001 0.00004 -0.00002 0.00004 0.00006 0.00004 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00006 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00008 -0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00008 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00007 0.00005 0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00010 -0.00007 -0.00002 0.00002 -0.00003 0.00005 -0.00018 0.00015 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00003 0.00001 0.00009 -0.00002 -0.00006 -0.00007 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00003 0.00003 0.00003 -0.00001 -0.00006 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00006 0.00008 0.00010 0.00061 0.00037 0.00037 0.00043 0.00019 0.00019 -0.00020 -0.00002 -0.00001 0.00017 0.00018 0.00021 -0.00002 0.00002 -0.00027 -0.00028 -0.00018 -0.00012 -0.00012 -0.00002 -0.00009 -0.00009 0.00001 0.00005 0.00005 -0.00013 -0.00013 -0.00004 -0.00007 0.00014 0.00012 0.00001 0.00002 -0.00002 -0.00002 -0.00008 -0.00006 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00006 0.00000 -0.00010 -0.00014 -0.00008 -0.00009 -0.00013 -0.00007 -0.00005 0.00003 -0.00005 0.00003 0.00005 0.00000 0.00006 0.00000 0.00002 -0.00006 0.00001 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 0.00001 -0.00003 0.00007 0.00002 0.00000 0.00004 0.00000 0.00005 0.00015 0.00007 0.00004 0.00026 -0.00012 0.00002 0.00001 0.00011 0.00002 0.00002 0.00016 -0.00002 0.00005 0.00008 0.00009 0.00012 0.00001 -0.00009 0.00003 0.00003 -0.00001 0.00003 0.00005 0.00002 0.00010 0.00005 0.00001 0.00004 0.00001 0.00004 0.00004 0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00007 -0.00016 0.00003 0.00000 -0.00002 0.00008 -0.00009 0.00009 0.00000 0.00008 0.00002 -0.00010 0.00006 -0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00006 0.00002 -0.00008 -0.00005 0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00008 -0.00010 -0.00003 0.00003 0.00016 0.00002 -0.00015 -0.00011 0.00006 0.00011 -0.00003 0.00013 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00080 -0.00087 -0.00092 -0.00038 -0.00045 -0.00042 0.00006 -0.00001 0.00002 0.00049 0.00060 0.00004 0.00015 -0.00048 -0.00032 -0.00002 0.00013 0.00164 0.00169 0.00163 0.00181 0.00185 0.00179 0.00172 0.00176 0.00170 0.00004 0.00012 -0.00007 0.00002 -0.00020 0.00012 -0.00009 0.00023 -0.00007 0.00000 -0.00023 -0.00015 0.00085 0.00082 0.00095 0.00101 0.00098 0.00110 0.00011 0.00026 0.00011 0.00012 0.00027 0.00012 0.00012 0.00027 0.00012 -0.00013 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0.00029 0.00059 0.00003 0.00032 -0.00030 -0.00011 -0.00004 0.00015 0.00137 0.00141 0.00145 0.00169 0.00173 0.00177 0.00163 0.00167 0.00171 0.00008 0.00017 -0.00020 -0.00012 -0.00024 0.00005 0.00006 0.00035 -0.00006 0.00002 -0.00025 -0.00017 0.00077 0.00077 0.00090 0.00097 0.00096 0.00110 0.00008 0.00019 0.00010 0.00002 0.00012 0.00003 0.00003 0.00014 0.00005 -0.00018 -0.00008 -0.00027 -0.00017 0.00002 0.00002 0.00011 0.00011 0.00017 0.00007 0.00008 -0.00001 0.00010 0.00011 -0.00018 -0.00017 0.00014 0.00000 0.00014 0.00000 -0.00020 -0.00006 -0.00021 -0.00007 2.76255 1.87060 2.84317 2.67759 2.60300 2.91702 2.07884 2.08250 2.73175 2.69354 2.68669 2.85011 2.90479 2.08788 2.08950 2.69478 2.70587 2.63380 2.06293 2.06916 2.64723 2.06149 2.10239 2.10201 2.08568 2.07877 2.09164 2.63502 2.06928 2.69770 2.06822 2.06644 1.93036 2.06964 2.08586 2.12721 1.95394 1.88520 1.88458 1.93066 1.94881 1.85669 2.07215 2.13172 2.07932 2.08406 2.10523 2.09386 1.95269 1.93848 1.93090 1.88924 1.88588 1.86343 2.07459 2.08670 2.12188 2.11115 2.06043 2.11160 2.09677 2.08549 2.10091 2.09085 2.12494 2.06735 1.82451 1.94562 1.94640 1.92947 1.92903 1.88900 1.96608 1.91157 1.95076 1.87966 1.88068 1.87133 2.10338 2.07165 2.10815 2.11933 2.07861 2.08524 2.08672 2.10472 2.09174 3.13556 -1.06277 1.05083 1.45894 -2.69447 -0.69321 -1.65010 0.47968 2.48094 3.14117 0.00042 -0.03379 3.10865 3.13280 -0.01825 0.02488 -3.12618 -3.14021 -1.02692 1.03925 1.03944 -3.13046 -1.06428 -1.02474 1.08854 -3.12847 0.01929 -3.12842 -3.12311 0.01236 3.12892 -0.02392 -0.01183 3.11852 -0.00129 3.13807 -3.13348 0.00588 0.91156 3.00298 -1.20894 -2.23955 -0.14813 1.92313 -3.13691 1.05058 -1.04051 1.00473 -1.09098 3.10112 -1.00716 -3.10287 1.08923 0.00306 3.13868 -3.13228 0.00334 -0.00420 3.13840 3.13110 -0.00948 -0.01240 3.13522 3.13149 -0.00408 0.00321 3.14068 -3.12751 0.00996 -0.00449 3.14093 3.13606 -0.00170 0.00511 -3.14029 -3.13234 0.00545 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000022 0.003476 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 11 31 3 4 5 6 16 17 7 10 8 12 11 18 19 9 13 9 20 21 14 22 23 24 25 26 27 15 28 15 29 30 1.4618 0.9898 1.5045 1.4168 1.3775 1.5436 1.1001 1.102 1.4456 1.4253 1.4217 1.5082 1.5371 1.1048 1.1057 1.426 1.4319 1.3938 1.0916 1.0949 1.4009 1.0909 1.1125 1.1123 1.1036 1.1 1.1068 1.3944 1.095 1.4276 1.0944 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 3 3 4 2 2 2 6 6 16 2 2 7 2 2 8 3 3 3 11 11 18 4 4 9 5 5 9 7 7 8 4 4 14 1 1 1 6 6 23 5 5 5 25 25 26 7 7 15 10 10 15 13 13 14 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 31 4 5 5 6 16 17 16 17 17 7 10 10 8 12 12 11 18 19 18 19 19 9 13 13 9 20 20 8 21 21 14 22 22 6 23 24 23 24 24 25 26 27 26 27 27 15 28 28 15 29 29 14 30 30 110.6016 118.577 119.5143 121.8819 111.9478 108.0252 107.974 110.6294 111.6509 106.376 118.7314 122.1307 119.1379 119.4024 120.6217 119.9736 111.877 111.065 110.6346 108.2472 108.0575 106.7648 118.8611 119.5574 121.5805 120.9622 118.0569 120.9807 120.1354 119.4921 120.3715 119.7964 121.7495 118.4509 104.5397 111.4801 111.5205 110.5497 110.5194 108.2313 112.6558 109.5284 111.767 107.6907 107.7584 107.2126 120.5154 118.6987 120.7858 121.4275 119.0963 119.4758 119.5611 120.5898 119.8487 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 16 16 16 17 17 17 2 2 10 10 2 2 7 7 2 2 12 12 2 2 2 8 8 8 3 3 3 18 18 18 19 19 19 4 4 13 13 4 4 9 9 5 5 20 20 4 4 22 22 7 7 28 28 10 10 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 11 11 11 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 6 23 24 6 16 17 6 16 17 7 10 7 10 8 12 8 12 11 18 19 11 18 19 11 18 19 9 13 9 13 14 22 14 22 9 20 9 20 25 26 27 25 26 27 1 23 24 1 23 24 1 23 24 8 21 8 21 15 28 15 28 7 21 7 21 15 29 15 29 14 30 14 30 13 30 13 179.6964 -60.8472 60.2552 83.5778 -154.3773 -39.715 -94.5716 27.4733 142.1356 179.9592 -0.0095 -1.9374 178.0939 179.5139 -1.0396 1.4278 -179.1257 -179.9991 -58.919 59.4618 59.4589 -179.4611 -61.0803 -58.8068 62.2732 -179.346 1.1007 -179.2549 -178.9296 0.7148 179.2875 -1.3733 -0.6811 178.6581 -0.0707 179.7967 -179.5209 0.3465 52.1845 172.0145 -69.3192 -128.3722 -8.5422 110.1242 -179.7363 60.1825 -59.6227 57.5658 -62.5154 177.6793 -57.7078 -177.7891 62.4057 0.1856 179.8381 -179.4513 0.2012 -0.2421 179.8163 179.3924 -0.5493 -0.7199 179.6307 179.4166 -0.2328 0.178 179.9411 -179.1828 0.5803 -0.2653 179.9621 179.6752 -0.0975 0.3042 -179.9214 -179.458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835836 0.000000 3.749925 1.472387 0.000000 5.518462 1.346469 2.442763 0.000000 5.470084 1.339530 2.397603 2.360654 0.000000 2.393458 2.442405 1.521743 3.231557 3.186874 0.000000 6.731551 2.377347 3.736932 1.412499 2.763195 4.456616 0.000000 6.671406 2.364746 3.690134 2.775425 1.385009 4.406262 2.420007 0.000000 7.224903 2.735426 4.207116 2.418986 2.389878 4.924095 1.401494 1.390693 0.000000 5.382032 2.384194 2.796387 1.398372 3.631396 3.406746 2.439489 4.173630 3.704722 0.000000 1.420701 3.801697 2.515505 4.583436 4.523229 1.520996 5.892236 5.823967 6.406277 4.485040 0.000000 5.270453 2.452965 2.750667 3.716129 1.492845 3.339329 4.255950 2.488613 3.760083 4.832219 4.352337 0.000000 7.644229 3.649187 4.867351 2.424742 4.166215 5.503867 1.403889 3.721427 2.460811 2.798025 6.877939 5.658625 0.000000 6.493102 3.650819 4.190597 2.417651 4.778116 4.697239 2.809326 5.029568 4.210208 1.394298 5.724202 6.095312 2.419846 0.000000 7.539514 4.138837 5.046648 2.792407 4.990750 5.601322 2.430171 4.849357 3.728503 2.416961 6.805530 6.439979 1.396436 1.394421 0.000000 4.066495 2.120767 1.093253 3.290353 2.546756 2.169056 4.457224 3.908192 4.685752 3.775289 2.755092 2.349369 5.677261 5.158499 5.963927 0.000000 4.089152 2.124330 1.092334 2.627020 3.248762 2.193426 4.005919 4.432331 4.728301 2.488044 2.779101 3.716479 4.929230 3.807210 4.849310 1.694452 0.000000 2.612506 2.692970 2.163422 3.027959 3.621797 1.097303 4.195202 4.638351 4.870005 2.944711 2.142001 4.114211 5.035843 4.059766 4.979554 3.076923 2.572031 0.000000 2.609969 2.695675 2.185125 3.630578 2.994041 1.095088 4.630819 4.122250 4.818923 4.115903 2.149434 2.914026 5.777492 5.372374 6.087171 2.577959 3.108415 1.731809 0.000000 7.359402 3.354292 4.558355 3.861031 2.160930 5.205082 3.401410 1.085613 2.145779 5.259194 6.566940 2.717140 4.602182 6.091571 5.820485 4.601609 5.366458 5.524449 4.759515 0.000000 8.234403 3.822785 5.294184 3.414479 3.373596 5.972285 2.168255 2.142751 1.087476 4.600871 7.467321 4.629309 2.723849 4.875152 4.112585 5.746063 5.799570 5.869473 5.804126 2.457267 0.000000 4.694670 2.711888 2.513118 2.201793 4.049912 2.987459 3.448642 4.861149 4.616059 1.082876 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13229 0.85952 0.94428 0.90270 1.06238 1.29946 1.10280 0.26616 0.46144 0.38670 1.15915 0.83090 0.83892 0.69004 1.02726 1.02706 1.06675 0.09163 0.01975 0.34157 1.17422 0.81415 0.73250 0.68456 0.78796 0.95938 0.92792 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0.20632 0.51671 0.20968 0.51309 0.22659 0.51466 0.24277 0.51107 0.20824 0.51257 0.19971 0.51749 0.21073 0.52243 0.27734 0.52238 0.27730 0.50935 0.21665 0.50828 0.21434 0.50572 0.22197 0.51360 0.21503 0.51436 0.21336 0.51412 0.21193 0.49418 0.13809 0.2339 1.8072 -2.4281 3.0358 -47.8761 -58.3708 -89.1937 -0.8004 13.5863 4.9884 17.2707 6.7761 -24.0468 -0.8004 13.5863 4.9884 -11.0171 14.9348 -5.0776 18.2170 -37.0769 -11.8018 13.2732 6.6295 -3.4953 -1.0742 -1991.6333 -1171.2492 -247.5567 177.1410 137.1467 -38.8331 37.3011 4.1067 -5.5005 -542.4479 -574.2911 -288.5740 26.7216 20.9171 -9.4163 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 0 186.14519999999993 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897805 0.000000 3.775498 1.504486 0.000000 5.533928 1.416757 2.511938 0.000000 5.641427 1.377510 2.490572 2.442597 0.000000 2.372289 2.526283 1.543585 3.288151 3.373159 0.000000 6.798056 2.462908 3.836437 1.445583 2.841200 4.570522 0.000000 6.858990 2.416932 3.797975 2.824140 1.421670 4.605390 2.443716 0.000000 7.364390 2.815029 4.319485 2.472460 2.450054 5.095191 1.425964 1.393814 0.000000 5.335418 2.487322 2.896730 1.425335 3.751144 3.419030 2.475440 4.249197 3.770346 0.000000 1.461785 3.890784 2.552174 4.653158 4.713833 1.537122 6.014455 6.035072 6.585663 4.515120 0.000000 5.562291 2.507740 2.887036 3.824875 1.508218 3.606879 4.349341 2.537388 3.824078 4.993891 4.641440 0.000000 7.699509 3.770260 4.998240 2.486384 4.272874 5.622418 1.431873 3.761741 2.494433 2.845977 7.004076 5.781074 0.000000 6.438463 3.754925 4.297540 2.445078 4.887563 4.717622 2.825755 5.081325 4.251441 1.400867 5.758905 6.243481 2.438510 0.000000 7.551678 4.269724 5.186046 2.853560 5.110154 5.688518 2.454017 4.897637 3.764304 2.466945 6.903371 6.586653 1.394391 1.427553 0.000000 4.113418 2.120840 1.100094 3.369385 2.583457 2.188472 4.555423 3.984850 4.778225 3.912084 2.805671 2.417580 5.816613 5.303362 6.126751 0.000000 4.130935 2.121562 1.101972 2.646117 3.299393 2.202761 4.047963 4.481459 4.778874 2.569928 2.816996 3.826432 5.009498 3.900428 4.957178 1.762987 0.000000 2.563841 2.791032 2.197563 3.067646 3.812613 1.104845 4.299244 4.834281 5.040025 2.903513 2.155678 4.373753 5.136909 4.031392 5.035544 3.109138 2.576642 0.000000 2.562456 2.788980 2.192740 3.713906 3.207335 1.105683 4.784305 4.374631 5.040311 4.146610 2.153814 3.202204 5.933421 5.409890 6.199238 2.546872 3.116721 1.774246 0.000000 7.566917 3.391137 4.651190 3.915245 2.161654 5.407701 3.441321 1.091642 2.168140 5.340353 6.785262 2.710446 4.658078 6.152639 5.880137 4.652849 5.406563 5.729983 5.019840 0.000000 8.385807 3.909929 5.414392 3.466229 3.443545 6.154557 2.183940 2.164458 1.094944 4.654762 7.658627 4.700978 2.727951 4.896142 4.116053 5.849743 5.852998 6.048006 6.046117 2.509364 0.000000 4.592117 2.766408 2.564865 2.204092 4.138464 2.922533 3.479121 4.920253 4.670682 1.090895 3.726657 5.145903 3.935960 2.146758 3.441241 3.585913 2.001328 2.434166 3.852156 5.990386 5.626141 0.000000 2.136705 4.208893 2.813733 4.760912 5.233248 2.191113 6.189311 6.534898 6.940291 4.332254 1.112516 5.323999 7.044374 5.483614 6.755608 3.168151 2.625532 2.519216 3.087615 7.373914 8.020159 3.371834 0.000000 2.137066 4.205320 2.808705 5.205293 4.800670 2.190592 6.538268 6.194336 6.937599 5.258685 1.112337 4.394316 7.651210 6.577866 7.673688 2.608221 3.164498 3.088218 2.515469 6.824973 8.015669 4.518337 1.802580 0.000000 4.688800 2.811626 2.765341 4.169147 2.185202 3.031845 4.887203 3.331647 4.529500 5.169159 3.920985 1.103650 6.291990 6.479411 6.970803 2.297726 3.815677 3.895744 2.420225 3.560664 5.446535 5.153710 4.756396 3.625252 0.000000 6.431047 3.399723 3.965542 4.582513 2.143349 4.580565 4.822359 2.598975 3.989798 5.860544 5.628722 1.100024 6.231763 7.026011 7.195874 3.509197 4.906904 5.292205 4.019359 2.310220 4.672756 6.123181 6.374763 5.345368 1.779308 0.000000 5.889060 2.909861 2.999528 4.240693 2.176677 3.987566 4.871072 3.218027 4.436514 5.299256 4.783421 1.106841 6.277109 6.579950 7.008518 2.217465 3.739903 4.861973 3.798314 3.384626 5.316253 5.346684 5.332224 4.365950 1.785583 1.776441 0.000000 8.681207 4.640660 5.966395 3.471672 4.905118 6.595824 2.180633 4.103710 2.716422 3.940897 8.019753 6.390037 1.095014 3.440061 2.169421 6.720508 6.039222 6.128113 6.806779 4.820073 2.490094 5.030952 8.108920 8.638523 6.977287 6.684446 6.921358 0.000000 6.627102 4.639518 4.924264 3.433210 5.858988 5.205470 3.920169 6.148898 5.345832 2.156689 6.026976 7.146920 3.425449 1.094437 2.184775 5.943235 4.369664 4.436877 6.003419 7.227135 5.974155 2.452798 5.586749 6.914325 7.301683 7.987455 7.430970 4.341084 0.000000 8.444607 5.363170 6.248180 3.946885 6.181023 6.697285 3.449830 5.877903 4.656798 3.449345 7.861158 7.666402 2.166090 2.188044 1.093501 7.199508 5.960529 5.974904 7.221154 6.813335 4.827227 4.328132 7.653713 8.674554 8.055907 8.245902 8.087083 2.511324 2.510334 0.000000 0.989843 5.779816 4.550831 6.431248 6.525830 3.263704 7.732814 7.784811 8.318028 6.149372 2.033436 6.343026 8.616100 7.225427 8.401998 4.776066 4.793650 3.488461 3.484071 8.475655 9.350533 5.318370 2.431625 2.428573 5.441373 7.212173 6.571572 9.616378 7.319993 9.269438 0.000000 0.8245251 0.4185850 0.2955590 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 38038 LenC2= 6973 LenP2D= 23418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.624453315707 -633.173725732194 0.450727583513 -633.714246030276 -0.540520298082 -633.860778300701 -0.146532270425 -633.861694010789 -0.000915710087 -633.876442995613 -0.014748984824 -633.876763082215 -0.000320086602 -633.877141321078 -0.000378238862 -633.877191583828 -0.000050262751 -633.877199246855 -0.000007663027 -633.877178181378 0.000021065477 -633.877178011923 0.000000169454 -633.877178436382 -0.000000424458 -633.877178491890 -0.000000055508 -633.877178510671 -0.000000018781 -633.877178511921 -0.000000001250 -633.877178511997 -0.000000000076 -633.877178512008 -0.000000000011 -633.877178512 18 6.318416909093e+02 -3.408403663161e+03 1.167459145376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854943. IVT= 121260 IEndB= 121260 NGot= 2818572288 MDV= 2679781498 LenX= 2679781498 LenY= 2679747933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.20181579e-02 7.11002146e-01 -9.55268685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001332642 -0.001105889 0.027009828 -0.033297201 0.011731539 -0.019674934 -0.011841003 -0.003708247 -0.007308537 0.011544954 -0.025697397 -0.001055473 -0.021118131 0.027370468 0.002126478 -0.004246436 -0.010937538 0.004716221 0.009911197 0.001173527 0.003215848 0.025719615 0.006171455 0.009167711 0.004417493 0.017705260 0.004303576 0.003483660 -0.026400906 -0.001637161 0.003794975 0.003394616 -0.008668932 0.000977921 0.012833397 0.002764927 0.016130765 -0.015567888 0.002110963 -0.013555034 -0.004783344 -0.004950848 0.022001237 0.009438655 0.008039928 -0.001073402 0.008066947 0.001640110 0.004552932 -0.007664396 0.001151615 0.002491681 -0.006332237 0.001655897 -0.003190763 0.007057120 0.001532872 -0.003759170 0.003432478 -0.000308682 0.005307239 0.000082678 0.001631587 -0.006486114 0.002492251 -0.001621655 0.006543884 -0.005535849 -0.012276554 -0.000884115 0.009762065 -0.011413033 -0.006985709 -0.004574812 -0.000371201 0.003405541 0.002358229 0.000780297 -0.005235639 0.000136999 -0.006573295 0.003069790 0.004182225 0.001723334 -0.001267104 -0.004964533 -0.001325379 0.004467126 -0.002554958 0.000842804 -0.016212831 -0.007561914 0.002771691 0.033297201 0.010226108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -633.896718771938 -633.896728332551 -0.000009560613 -633.896727110612 0.000001221939 -633.896728520699 -0.000001410087 -633.896728552149 -0.000000031450 -633.896728554490 -0.000000002340 -633.896728554687 -0.000000000197 -633.896728554713 -0.000000000027 -633.896728555 8 6.306928002261e+02 -3.368794239787e+03 1.148552897726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854943. IVT= 121260 IEndB= 121260 NGot= 2818572288 MDV= 2679781498 LenX= 2679781498 LenY= 2679747933 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13235 0.85950 0.94575 0.91534 1.07771 1.28126 1.07809 0.29776 0.46067 0.38963 1.15928 0.83090 0.83466 0.74679 1.00002 0.99751 1.05667 0.12906 0.05320 0.35606 1.17430 0.81416 0.73298 0.69856 0.77587 0.94550 0.91821 0.07128 0.18406 0.13036 1.17435 0.81383 0.76233 0.37210 0.84803 0.91019 0.81883 -0.03107 -0.05576 0.16228 1.17449 0.81399 0.77831 0.31728 0.94840 0.82653 0.74906 -0.02751 -0.07824 0.15403 1.17427 0.81421 0.72785 0.61117 0.87477 0.92639 0.87197 0.08128 0.17406 0.09821 1.17432 0.81387 0.75815 0.43185 0.90308 0.92466 0.79405 -0.20016 -0.14626 0.16584 1.17434 0.81407 0.75420 0.54766 0.88799 0.96110 0.78592 0.00098 0.17917 0.20675 1.17445 0.81391 0.76666 0.55911 0.94845 0.92458 0.71514 0.14784 0.00046 0.19331 1.17432 0.81405 0.75240 0.53231 0.94712 0.89431 0.79387 0.11929 0.03602 0.23397 1.17440 0.81428 0.74050 0.62268 0.85891 0.92328 0.79972 0.11608 0.18529 0.07843 1.17414 0.81430 0.72244 0.74664 0.89297 0.91798 0.94397 0.14943 0.20510 0.21567 1.17439 0.81400 0.75776 0.56875 0.92059 0.92798 0.75973 0.12871 0.09188 0.21336 1.17445 0.81404 0.76206 0.57446 0.89728 0.96067 0.73029 -0.01725 0.13463 0.19116 1.17442 0.81410 0.75950 0.55816 0.92618 0.93066 0.74601 0.09404 0.03242 0.19312 0.51436 0.22218 0.51296 0.23016 0.50985 0.23380 0.50930 0.25420 0.50900 0.22196 0.50889 0.20968 0.51413 0.21913 0.51370 0.29026 0.51380 0.28847 0.50368 0.22643 0.50616 0.22189 0.50016 0.22710 0.51039 0.22337 0.51055 0.22373 0.51020 0.21883 0.48340 0.14825 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438064 -0.164141 -0.445286 0.224903 0.343657 -0.354176 0.380594 -0.312188 -0.243915 -0.297675 -0.313575 -0.782654 -0.357148 -0.221795 -0.228591 0.263464 0.256889 0.256354 0.236500 0.269046 0.281436 0.266737 0.196045 0.197734 0.269889 0.271953 0.272737 0.266243 0.265719 0.270966 0.368345 1.00000 2.21714596e-02 7.70939080e-01 -8.87853495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0564 1.9595 -2.2567 2.9893 -45.3314 -56.5786 -89.8852 -0.5811 12.8932 4.3086 18.6003 7.3532 -25.9535 -0.5811 12.8932 4.3086 -16.8571 19.1636 -4.0961 14.9933 -41.0451 -4.6170 9.9201 6.4337 -3.0228 0.4351 -1997.6176 -1253.4817 -247.5683 185.6326 93.0538 -61.1418 42.4870 -10.5459 6.9920 -545.7069 -575.8729 -309.4757 16.3765 17.5795 -14.9825 0 -633.8967286 9.522E-9 2.739E-5 13.8288814,5.4668879,-19.2957693,-0.4320457,9.5857447,3.2033455 C01 [X(C13H16N1O1)] 0.4071326 0.7978843 -0.8771971 @ 0.000028174 -0.000014347 0.000040248 -0.000054035 0.000084543 -0.000070004 -0.000011462 0.000024988 -0.000006447 0.000005953 -0.000087474 0.000035433 -0.000021806 0.000013314 -0.000000611 -0.000019892 -0.000011797 -0.000006525 0.000052474 -0.000013393 0.000012094 0.000084803 -0.000035791 0.000011058 -0.000060122 0.000050020 -0.000001115 0.000052398 -0.000049339 0.000018220 0.000009978 0.000039219 0.000006562 0.000013500 0.000036495 -0.000011195 -0.000009759 0.000004714 -0.000008844 0.000001811 0.000032623 0.000004519 -0.000008572 -0.000012701 0.000012524 0.000019177 0.000001415 0.000030243 -0.000005552 -0.000025989 -0.000030705 0.000004225 0.000000946 0.000007241 -0.000028868 0.000025396 0.000006829 -0.000005384 0.000016697 -0.000006671 0.000007257 0.000002322 0.000006623 0.000011228 -0.000001530 -0.000003007 0.000004176 -0.000015566 -0.000020051 -0.000002602 -0.000004030 -0.000023316 -0.000020123 -0.000023259 -0.000001903 0.000026556 0.000002361 -0.000005742 -0.000010925 -0.000024560 -0.000018680 -0.000000634 0.000007307 0.000006585 -0.000009475 -0.000014948 0.000004681 0.000003462 -0.000005164 0.000013396 -0.000055962 -0.000002473 -0.000001439 186.14519999999993 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000113319 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H16NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 1 1 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18355.inp" -scrdir="/scratch/" chk=000113319-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 000113319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000042 0.021111 0.005158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.6518494995 182 424 182 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897805 0.000000 3.775499 1.504486 0.000000 5.533928 1.416757 2.511937 0.000000 5.641427 1.377509 2.490572 2.442597 0.000000 2.372289 2.526283 1.543585 3.288150 3.373158 0.000000 6.798057 2.462908 3.836436 1.445584 2.841199 4.570522 0.000000 6.858990 2.416931 3.797974 2.824140 1.421670 4.605389 2.443716 0.000000 7.364390 2.815029 4.319484 2.472460 2.450054 5.095190 1.425963 1.393814 0.000000 5.335418 2.487322 2.896729 1.425334 3.751143 3.419030 2.475440 4.249196 3.770346 0.000000 1.461785 3.890784 2.552174 4.653158 4.713832 1.537122 6.014455 6.035072 6.585663 4.515119 0.000000 5.562291 2.507739 2.887035 3.824874 1.508217 3.606879 4.349341 2.537388 3.824077 4.993890 4.641440 0.000000 7.699509 3.770260 4.998239 2.486385 4.272873 5.622418 1.431872 3.761740 2.494432 2.845977 7.004076 5.781073 0.000000 6.438463 3.754925 4.297540 2.445078 4.887563 4.717621 2.825755 5.081325 4.251441 1.400868 5.758904 6.243480 2.438510 0.000000 7.551678 4.269724 5.186046 2.853560 5.110153 5.688518 2.454017 4.897636 3.764304 2.466945 6.903371 6.586653 1.394391 1.427553 0.000000 4.113420 2.120840 1.100095 3.369384 2.583456 2.188473 4.555422 3.984849 4.778224 3.912083 2.805671 2.417580 5.816613 5.303362 6.126751 0.000000 4.130936 2.121562 1.101972 2.646116 3.299393 2.202761 4.047962 4.481459 4.778874 2.569927 2.816996 3.826432 5.009498 3.900428 4.957178 1.762987 0.000000 2.563841 2.791033 2.197563 3.067646 3.812613 1.104844 4.299245 4.834281 5.040026 2.903512 2.155677 4.373753 5.136909 4.031391 5.035544 3.109139 2.576641 0.000000 2.562456 2.788980 2.192740 3.713906 3.207335 1.105682 4.784306 4.374632 5.040311 4.146609 2.153813 3.202204 5.933421 5.409890 6.199238 2.546872 3.116721 1.774246 0.000000 7.566917 3.391138 4.651190 3.915245 2.161654 5.407700 3.441321 1.091643 2.168140 5.340353 6.785263 2.710446 4.658078 6.152639 5.880137 4.652849 5.406563 5.729983 5.019840 0.000000 8.385807 3.909930 5.414392 3.466229 3.443546 6.154557 2.183940 2.164458 1.094944 4.654762 7.658627 4.700978 2.727951 4.896142 4.116053 5.849743 5.852998 6.048006 6.046117 2.509364 0.000000 4.592118 2.766408 2.564866 2.204092 4.138464 2.922533 3.479121 4.920253 4.670682 1.090895 3.726657 5.145903 3.935960 2.146757 3.441240 3.585914 2.001328 2.434166 3.852156 5.990386 5.626141 0.000000 2.136705 4.208893 2.813733 4.760912 5.233248 2.191113 6.189311 6.534897 6.940291 4.332254 1.112516 5.323999 7.044374 5.483614 6.755608 3.168152 2.625532 2.519215 3.087615 7.373914 8.020159 3.371834 0.000000 2.137067 4.205320 2.808705 5.205292 4.800669 2.190592 6.538268 6.194335 6.937598 5.258684 1.112338 4.394315 7.651210 6.577866 7.673688 2.608222 3.164498 3.088218 2.515468 6.824973 8.015669 4.518337 1.802580 0.000000 4.688800 2.811626 2.765341 4.169147 2.185202 3.031845 4.887203 3.331647 4.529500 5.169159 3.920985 1.103650 6.291990 6.479411 6.970803 2.297726 3.815677 3.895743 2.420225 3.560665 5.446535 5.153711 4.756396 3.625251 0.000000 6.431048 3.399723 3.965542 4.582513 2.143350 4.580565 4.822359 2.598975 3.989797 5.860544 5.628723 1.100025 6.231762 7.026011 7.195874 3.509197 4.906905 5.292205 4.019360 2.310220 4.672755 6.123182 6.374763 5.345368 1.779309 0.000000 5.889061 2.909861 2.999529 4.240692 2.176677 3.987566 4.871072 3.218027 4.436514 5.299255 4.783421 1.106842 6.277109 6.579950 7.008518 2.217465 3.739903 4.861973 3.798314 3.384626 5.316253 5.346685 5.332225 4.365950 1.785584 1.776441 0.000000 8.681208 4.640661 5.966395 3.471673 4.905119 6.595824 2.180634 4.103710 2.716423 3.940898 8.019753 6.390037 1.095015 3.440062 2.169421 6.720508 6.039222 6.128113 6.806779 4.820074 2.490094 5.030952 8.108920 8.638524 6.977287 6.684446 6.921359 0.000000 6.627102 4.639519 4.924263 3.433210 5.858988 5.205470 3.920169 6.148898 5.345832 2.156690 6.026976 7.146920 3.425450 1.094437 2.184776 5.943235 4.369663 4.436877 6.003419 7.227136 5.974156 2.452798 5.586749 6.914326 7.301683 7.987456 7.430970 4.341085 0.000000 8.444607 5.363170 6.248179 3.946885 6.181023 6.697284 3.449830 5.877902 4.656798 3.449345 7.861158 7.666401 2.166090 2.188044 1.093501 7.199508 5.960528 5.974904 7.221153 6.813335 4.827227 4.328131 7.653713 8.674553 8.055906 8.245902 8.087082 2.511324 2.510334 0.000000 0.989842 5.779816 4.550831 6.431248 6.525830 3.263705 7.732814 7.784811 8.318028 6.149372 2.033436 6.343026 8.616100 7.225426 8.401997 4.776067 4.793650 3.488460 3.484070 8.475655 9.350533 5.318371 2.431625 2.428573 5.441372 7.212173 6.571572 9.616379 7.319993 9.269438 0.000000 C13H16NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:12,15,14,6,13,10,8,9,3,11,5,7,4,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3/rA:31ONCC3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s7s8;s4;s1s6;s5;s7;s10;s13s14;s3;s3;s6;s6;s8;s9;s10;s11;s11;s12;s12;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8245252 0.4185851 0.2955590 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= 7503 NPrTT= 38038 LenC2= 6973 LenP2D= 23418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.39D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -633.645234266386 -633.149111710833 0.496122555553 -633.606965829941 -0.457854119107 -633.853756209271 -0.246790379330 -633.873849717771 -0.020093508500 -633.895483494087 -0.021633776316 -633.896538020612 -0.001054526525 -633.896672221799 -0.000134201186 -633.896695248208 -0.000023026409 -633.896697865804 -0.000002617596 -633.896699600266 -0.000001734461 -633.896700497809 -0.000000897543 -633.896699895017 0.000000602792 -633.896700933586 -0.000001038569 -633.896700942809 -0.000000009223 -633.896700967303 -0.000000024494 -633.896700968496 -0.000000001193 -633.896700968615 -0.000000000119 -633.896700968620 -0.000000000005 -633.896700969 19 6.306928752130e+02 -3.368794314679e+03 1.148552888998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742790. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.20D-15 1.04D-09 XBig12= 4.78D+02 1.44D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.20D-15 1.04D-09 XBig12= 9.38D+01 1.25D+00. 93 vectors produced by pass 2 Test12= 7.20D-15 1.04D-09 XBig12= 5.17D-01 7.43D-02. 93 vectors produced by pass 3 Test12= 7.20D-15 1.04D-09 XBig12= 7.07D-05 7.61D-04. 52 vectors produced by pass 4 Test12= 7.20D-15 1.04D-09 XBig12= 1.18D-08 8.64D-06. 3 vectors produced by pass 5 Test12= 7.20D-15 1.04D-09 XBig12= 9.38D-13 1.09D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.04D-09 XBig12= 5.90D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 429 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.651 18.259 185.421 16.280 -8.014 82.759 330.920 45.989 396.147 47.090 -26.743 141.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1777.600S Tue Aug 8 19:25:43 2017 -18.86333 -14.24647 -10.13792 -10.12300 -10.09391 -10.08549 -10.08504 -10.07418 -10.06366 -10.06362 -10.06186 -10.05973 -10.05431 -10.05132 -10.03310 -1.08108 -1.03211 -0.94176 -0.91604 -0.86833 -0.85628 -0.83098 -0.80315 -0.77487 -0.74260 -0.72241 -0.69745 -0.67081 -0.64984 -0.63083 -0.60737 -0.58368 -0.57920 -0.56958 -0.56046 -0.55201 -0.54357 -0.53860 -0.52088 -0.51812 -0.51011 -0.49708 -0.48783 -0.48554 -0.46953 -0.46358 -0.45174 -0.45109 -0.43766 -0.43126 -0.38625 -0.38542 -0.36795 -0.32413 -0.25907 -0.20606 -0.18009 -0.12009 -0.08864 -0.06675 -0.05878 -0.04724 -0.03782 -0.03210 -0.03005 -0.02396 -0.00957 -0.00686 0.00173 0.00560 0.00823 0.01291 0.01755 0.02872 0.03385 0.04192 0.04713 0.05985 0.07094 0.07480 0.07853 0.09027 0.09456 0.10078 0.10548 0.10870 0.11786 0.12285 0.13197 0.14890 0.15940 0.16654 0.17221 0.17835 0.18979 0.19629 0.20908 0.20988 0.21632 0.21804 0.22326 0.23012 0.23380 0.24550 0.25017 0.25247 0.26131 0.26723 0.27220 0.27841 0.28812 0.29912 0.30746 0.31761 0.32327 0.33445 0.36137 0.37395 0.38992 0.39427 0.43140 0.44455 0.44979 0.47457 0.48348 0.52330 0.52874 0.56418 0.57298 0.58212 0.59547 0.60649 0.63748 0.67145 0.72777 0.74224 0.76276 0.77588 0.78613 0.79934 0.81617 0.82994 0.83554 0.84558 0.86917 0.89166 0.89782 0.90987 0.92306 0.93003 0.95285 0.96475 1.00632 1.01319 1.02648 1.05214 1.06181 1.08054 1.10961 1.13695 1.16892 1.19237 1.26356 1.26598 1.34146 1.42924 1.53934 22.13053 22.29192 22.35608 22.37756 22.41978 22.43177 22.44446 22.48906 22.51478 22.52788 22.53320 22.58585 22.62359 31.34097 41.37597 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.438054 -0.164167 -0.445147 0.225010 0.343754 -0.354341 0.380517 -0.312174 -0.243938 -0.297659 -0.313577 -0.782685 -0.357137 -0.221796 -0.228606 0.263423 0.256849 0.256371 0.236528 0.269034 0.281442 0.266721 0.196059 0.197738 0.269878 0.271953 0.272727 0.266243 0.265717 0.270971 0.368346 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N C C C C C C C C C C C C C -0.069707 -0.164167 0.075125 0.225010 0.343754 0.138558 0.380517 -0.043139 0.037504 -0.030938 0.080220 0.031872 -0.090894 0.043921 0.042365 1.00000 -4.48000432e-01 7.88932038e-01 8.65294151e-01 1.81650668e+02 1.82590876e+01 1.85421089e+02 1.62800274e+01 -8.01379569e+00 8.27587092e+01 -11.1536 -0.0006 -0.0004 0.0006 8.4083 10.4931 36.3188 57.2015 63.6020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2465 57.1970 63.5854 110.6934 131.2729 154.8546 197.9524 216.6803 237.5707 288.6555 301.1465 325.3615 386.6814 413.5074 437.6310 445.9057 485.3959 511.2589 517.6886 541.3381 595.2678 657.0564 688.4857 723.3990 758.6302 775.3379 782.3764 842.2568 849.7323 857.2821 883.0742 912.3335 971.8258 981.3758 1000.5270 1008.6039 1014.0199 1024.5429 1038.4064 1042.3637 1049.8811 1066.2928 1126.7336 1162.3074 1174.2681 1186.9092 1195.1653 1217.2867 1236.3711 1252.7845 1270.7782 1285.8411 1290.7832 1301.4533 1335.9154 1362.9852 1384.7508 1405.8934 1420.9021 1429.2972 1429.8399 1462.9053 1468.6493 1469.9802 1482.4221 1491.1540 1524.5366 1532.2555 1573.4865 1600.5668 1623.9307 2932.6612 2978.3152 2991.6671 3016.1068 3056.8014 3073.6469 3075.6123 3113.7101 3122.8879 3153.7934 3160.4821 3163.0529 3183.3786 3194.4373 3196.2096 3581.1681 5.4315 4.1296 2.1645 3.3224 2.8547 3.1593 1.1323 3.5428 3.6220 1.0702 3.4460 3.8431 3.0259 2.8348 5.1386 3.3008 3.3237 3.1929 5.0531 3.6784 5.2225 3.7984 5.3353 4.6978 1.5461 2.0981 1.1790 1.3052 4.4316 1.7041 1.5061 1.8822 1.3446 4.7203 1.3930 1.7629 1.3779 3.2469 2.2053 1.8634 2.5148 3.0247 1.6918 1.5169 1.2808 1.6273 1.1332 1.2310 2.0974 1.6776 1.5032 1.1316 1.4671 1.4732 2.0026 1.4782 2.7713 1.2262 7.5356 1.5768 1.7063 1.6962 1.3566 1.0678 1.0729 1.0838 1.0911 3.6153 5.9219 6.5057 6.3308 1.0546 1.1070 1.0420 1.0603 1.0623 1.1011 1.0965 1.1031 1.0980 1.0896 1.0922 1.0912 1.0971 1.0970 1.0967 1.0669 0.0042 0.0080 0.0052 0.0240 0.0290 0.0446 0.0261 0.0980 0.1204 0.0525 0.1841 0.2397 0.2666 0.2856 0.5798 0.3867 0.4614 0.4917 0.7979 0.6351 1.0903 0.9662 1.4901 1.4484 0.5243 0.7431 0.4252 0.5455 1.8853 0.7379 0.6920 0.9230 0.7482 2.6785 0.8216 1.0566 0.8348 2.0081 1.4010 1.1929 1.6332 2.0262 1.2655 1.2074 1.0405 1.3506 0.9537 1.0747 1.8890 1.5513 1.4302 1.1024 1.4402 1.4702 2.1057 1.6179 3.1310 1.4279 8.9639 1.8979 2.0554 2.1388 1.7240 1.3594 1.3892 1.4199 1.4941 5.0010 8.6385 9.8196 9.8366 5.3440 5.7855 5.4945 5.6827 5.8484 6.1290 6.1109 6.3013 6.3093 6.3852 6.4277 6.4324 6.5505 6.5952 6.6011 8.0617 1.5834 0.8066 10.0469 1.5095 1.5490 0.3380 2.0849 1.1569 0.7321 163.0802 0.9267 1.3365 2.2551 1.6472 0.8645 36.1119 3.2740 0.0206 1.8644 2.7905 1.9680 0.8968 0.5966 3.1074 21.0991 44.4954 6.2856 37.5150 7.1792 1.7376 12.3534 0.3073 1.2650 96.8904 1.5444 2.2626 0.2660 3.0377 0.1154 2.5035 13.9622 3.9035 1.2977 9.6717 3.3186 10.1849 2.8395 45.6474 6.6043 7.8868 10.8975 3.0586 4.7155 20.4819 5.9346 19.2851 16.7889 33.1721 22.9710 18.4384 3.5044 8.6631 11.7556 13.7166 14.3603 6.9402 16.1188 70.5014 19.2010 80.0238 22.1410 65.1029 44.1778 0.3223 8.9341 15.4594 12.8198 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