Gaussian 09 GINC-KIMIK2065 CBGUSER 000200760 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27774.inp" -scrdir="/scratch/" chk=000200760.chk nprocshared=4 mem=3GB #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 000200760 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 12 13 7 7 8 9 5 6 7 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 15 27 28 29 30 31 32 33 34 35 36 37 38 1.4454 1.4394 1.2215 1.4143 1.4902 1.4841 1.541 1.5397 1.5314 1.1199 1.5336 1.1098 1.1086 1.5334 1.1108 1.109 1.5364 1.1167 1.1121 1.5391 1.1151 1.1135 1.5266 1.1074 1.1091 1.5262 1.1076 1.1143 1.1045 1.1039 1.1116 1.1038 1.0957 1.0965 1.0962 1.0962 1.0958 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 8 5 5 5 6 6 7 4 4 4 10 10 17 4 4 4 11 11 19 2 2 3 3 3 3 12 12 21 3 3 3 13 13 23 5 5 5 14 14 25 6 6 6 15 15 27 1 1 1 8 8 29 1 1 1 9 9 31 10 10 10 33 33 34 11 11 11 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 8 9 9 6 7 16 7 16 16 10 17 18 17 18 18 11 19 20 19 20 20 3 4 4 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.3325 117.7854 122.8296 112.099 112.1297 107.6525 108.509 108.2676 109.3211 110.9685 112.2213 109.5149 109.5915 110.4324 109.6901 105.1482 112.589 109.5275 109.367 110.318 109.6209 105.1478 118.7364 122.7006 118.3378 110.6206 109.4398 107.9382 110.616 110.7015 107.4296 110.1832 107.862 110.5873 109.9779 111.1538 106.9708 111.4602 110.041 109.8675 109.7388 109.7093 105.8711 111.5054 109.8962 110.2406 109.6477 109.4373 105.9606 110.9205 102.003 108.908 112.4018 112.0534 110.0695 110.3975 109.2782 102.3785 111.4246 112.649 110.3257 111.2301 111.6304 111.6977 107.3924 107.4218 107.2288 111.7248 111.3249 111.5855 107.3985 107.2333 107.3285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 29 30 9 31 32 2 4 2 4 12 21 22 12 21 22 13 23 24 13 23 24 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 3 2 3 2 3 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -56.9612 -176.8548 66.8072 58.0362 -64.8467 178.184 13.0621 -172.2413 160.8437 -24.4597 97.6482 -24.4758 -141.0994 -53.4363 -175.5603 67.8161 -94.8787 145.0613 28.4052 54.519 -65.5409 177.803 -70.9359 52.0805 166.9417 170.0835 -66.9001 47.961 49.9143 172.9307 -72.2081 161.7611 -75.1059 39.6374 -79.6209 43.5121 158.2554 41.3813 164.5142 -80.7425 55.6609 -118.8123 -65.7615 119.7653 174.2628 -0.2104 178.7741 -59.242 56.9473 56.276 178.2598 -65.5509 -59.1595 62.8243 179.0136 174.6669 -63.5343 52.8974 51.9766 173.7754 -69.793 -63.3529 58.4459 174.8776 53.2651 166.7425 -68.6842 174.697 -71.8256 52.7477 -66.3377 47.1397 171.713 -55.6754 65.9456 -169.44 63.0982 -175.2808 -50.6664 -178.6283 -57.0072 67.6072 -179.8928 -59.9578 60.0891 57.9488 177.8839 -62.0692 -57.9745 61.9606 -177.9925 59.3581 179.4299 -60.6821 -62.5844 57.4874 177.3754 -178.4086 -58.3367 61.5512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8655 LenP2D= 28241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.18D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00219 0.00298 0.00330 0.00364 0.00408 0.00418 0.00549 0.00644 0.00959 0.01500 0.01806 0.03223 0.03450 0.03487 0.03571 0.03574 0.04069 0.04138 0.04214 0.04613 0.04754 0.04835 0.04852 0.04919 0.05002 0.05114 0.05446 0.05489 0.05498 0.05568 0.05572 0.05714 0.05774 0.06203 0.06410 0.08186 0.08301 0.08572 0.08607 0.08733 0.08890 0.09000 0.09058 0.10883 0.11631 0.11814 0.12122 0.12180 0.12324 0.12388 0.13236 0.15768 0.15989 0.16001 0.16006 0.16014 0.16036 0.16338 0.16671 0.16892 0.17510 0.20855 0.21889 0.21928 0.22610 0.23800 0.24959 0.25686 0.27486 0.28467 0.28904 0.28937 0.29135 0.29609 0.29667 0.29880 0.30167 0.31416 0.31857 0.32028 0.32135 0.32299 0.32373 0.32407 0.32466 0.32555 0.32637 0.32670 0.32720 0.32854 0.32874 0.32921 0.33185 0.33269 0.33315 0.33407 0.34031 0.34081 0.34103 0.34140 0.34158 0.34924 0.36994 0.38201 0.41263 0.44623 0.85036 RFO step: Lambda=-6.50719475D-08. 1 2 3 0.00116728 0.00000131 0.00000000 0.00000271 0.00000254 0.00000254 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 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 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 2.79121 2.77765 2.41056 2.63992 2.80448 2.79222 2.94710 2.93744 2.90897 2.09153 2.92138 2.09177 2.09765 2.92151 2.09254 2.09259 2.90836 2.08381 2.09441 2.92077 2.09622 2.07899 2.91855 2.09773 2.09251 2.91683 2.09898 2.09485 2.08274 2.09989 2.10243 2.08392 2.08915 2.09025 2.09086 2.09100 2.08935 2.09005 1.92243 2.07665 2.23966 1.96548 1.96577 1.88094 1.88013 1.90040 1.88694 1.95067 1.99553 1.89032 1.89952 1.92518 1.89293 1.85513 1.98555 1.88511 1.90318 1.91080 1.90124 1.87484 2.09979 2.08156 2.10161 1.91759 1.87836 1.90192 1.94462 1.91334 1.90728 1.91677 1.90382 1.93946 1.89968 1.91421 1.88925 1.95652 1.91032 1.92214 1.91024 1.90438 1.85758 1.96341 1.91071 1.90773 1.91017 1.90731 1.86172 1.94035 1.83749 1.91426 1.94081 1.91689 1.91254 1.94103 1.91961 1.84097 1.91249 1.93577 1.91292 1.94507 1.93570 1.93807 1.88230 1.88255 1.87746 1.93912 1.94684 1.93333 1.88161 1.87874 1.88147 -1.01730 -3.12079 1.10608 1.01626 -1.10564 3.11616 -0.00895 3.10975 3.07132 -0.09316 2.12567 0.00544 -2.06092 -0.96382 -3.08405 1.13277 -2.12159 2.08102 -0.00048 0.96190 -1.11867 3.08301 -1.15984 0.99427 3.00408 3.02683 -1.10225 0.90756 0.91945 3.07356 -1.19982 3.07598 -1.08217 0.95007 -1.12194 1.00309 3.03534 1.00067 3.12570 -1.12524 1.08621 -2.03273 -1.05109 2.11315 -3.13443 0.02981 -3.06480 -0.94182 1.09460 1.08317 -3.07704 -1.04062 -0.94190 1.18108 -3.06569 -3.11509 -0.98731 1.04606 1.05738 -3.09802 -1.06465 -0.98811 1.13967 -3.11014 0.98022 3.02158 -1.14163 3.06029 -1.18154 0.93844 -1.10943 0.93193 3.05191 -0.98261 1.14344 -3.02553 1.10050 -3.05664 -0.94243 -3.11877 -0.99272 1.12149 -3.13710 -1.03976 1.04682 1.02306 3.12040 -1.07621 -1.00318 1.09416 -3.10244 1.05056 -3.13264 -1.03677 -1.07752 1.02246 3.11833 -3.11035 -1.01036 1.08551 0.00002 0.00001 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00006 0.00000 0.00007 -0.00005 0.00003 -0.00004 0.00004 -0.00005 0.00010 0.00003 -0.00008 0.00004 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0.00002 -0.00004 0.00010 -0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00001 -0.00001 -0.00005 0.00001 -0.00007 -0.00006 0.00007 0.00005 0.00001 0.00001 0.00006 0.00006 -0.00007 -0.00001 0.00002 -0.00005 -0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00005 -0.00012 0.00003 -0.00004 0.00002 0.00005 0.00007 0.00001 0.00003 0.00002 0.00005 -0.00002 0.00005 -0.00014 0.00032 0.00055 0.00100 0.00087 0.00095 0.00100 0.00029 0.00036 0.00041 -0.00102 -0.00125 -0.00136 -0.00037 -0.00061 -0.00072 -0.00101 -0.00100 -0.00100 -0.00114 -0.00114 -0.00113 -0.00116 -0.00116 -0.00116 0.00031 0.00026 0.00011 0.00046 0.00041 0.00026 0.00064 0.00058 0.00044 -0.00037 -0.00082 -0.00028 -0.00073 -0.00050 -0.00095 -0.00062 -0.00068 -0.00069 -0.00064 -0.00070 -0.00071 -0.00060 -0.00066 -0.00067 -0.00024 -0.00022 -0.00019 -0.00019 -0.00017 -0.00014 -0.00002 0.00000 0.00003 -0.00009 -0.00018 -0.00013 -0.00010 -0.00019 -0.00015 -0.00022 -0.00031 -0.00026 0.00011 0.00022 0.00016 0.00043 0.00053 0.00048 0.00026 0.00037 0.00031 0.00095 0.00094 0.00095 0.00101 0.00100 0.00101 0.00108 0.00107 0.00108 -0.00103 -0.00107 -0.00098 -0.00107 -0.00111 -0.00102 -0.00105 -0.00108 -0.00100 0.00006 0.00002 -0.00011 0.00009 -0.00004 -0.00001 0.00000 0.00010 -0.00006 -0.00002 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 -0.00002 -0.00006 0.00005 0.00001 0.00000 -0.00001 0.00003 0.00008 -0.00001 0.00001 0.00011 0.00003 -0.00005 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00006 -0.00002 -0.00008 -0.00015 0.00019 0.00000 -0.00015 0.00011 -0.00017 0.00008 0.00013 -0.00001 -0.00019 0.00015 0.00004 0.00013 -0.00001 -0.00012 0.00013 -0.00003 0.00011 -0.00008 -0.00001 -0.00015 0.00002 -0.00007 0.00005 0.00027 -0.00006 0.00002 -0.00018 -0.00002 -0.00003 0.00011 0.00016 0.00000 0.00008 -0.00035 0.00000 0.00002 -0.00002 0.00013 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00005 -0.00002 -0.00005 0.00001 -0.00007 -0.00008 0.00009 0.00008 -0.00001 0.00000 0.00008 0.00002 -0.00008 -0.00004 0.00006 -0.00005 0.00001 -0.00007 -0.00003 0.00002 0.00003 0.00005 -0.00015 0.00006 -0.00008 0.00003 0.00006 0.00010 -0.00001 -0.00001 -0.00001 0.00008 0.00006 0.00015 -0.00012 0.00002 0.00062 0.00077 0.00100 0.00110 0.00116 0.00036 0.00046 0.00051 -0.00116 -0.00142 -0.00153 -0.00046 -0.00072 -0.00082 -0.00216 -0.00201 -0.00206 -0.00225 -0.00210 -0.00214 -0.00220 -0.00205 -0.00209 0.00049 0.00046 0.00033 0.00059 0.00056 0.00043 0.00071 0.00068 0.00055 -0.00096 -0.00111 -0.00090 -0.00105 -0.00111 -0.00126 -0.00034 -0.00042 -0.00040 -0.00050 -0.00057 -0.00055 -0.00042 -0.00049 -0.00047 -0.00033 -0.00034 -0.00029 -0.00033 -0.00034 -0.00029 -0.00010 -0.00012 -0.00007 -0.00009 -0.00018 -0.00014 -0.00010 -0.00020 -0.00016 -0.00027 -0.00037 -0.00032 0.00011 0.00017 0.00012 0.00042 0.00048 0.00043 0.00026 0.00032 0.00027 0.00104 0.00102 0.00102 0.00109 0.00107 0.00107 0.00119 0.00118 0.00117 -0.00120 -0.00123 -0.00112 -0.00122 -0.00124 -0.00114 -0.00118 -0.00121 -0.00110 2.79127 2.77766 2.41044 2.64001 2.80444 2.79221 2.94710 2.93754 2.90891 2.09152 2.92138 2.09175 2.09760 2.92146 2.09254 2.09257 2.90830 2.08386 2.09442 2.92077 2.09622 2.07902 2.91863 2.09772 2.09252 2.91694 2.09901 2.09480 2.08273 2.09993 2.10242 2.08390 2.08912 2.09024 2.09083 2.09099 2.08929 2.09003 1.92235 2.07650 2.23984 1.96548 1.96563 1.88105 1.87995 1.90048 1.88707 1.95066 1.99534 1.89047 1.89956 1.92531 1.89292 1.85500 1.98569 1.88508 1.90329 1.91073 1.90123 1.87469 2.09981 2.08150 2.10165 1.91787 1.87830 1.90194 1.94443 1.91332 1.90725 1.91688 1.90398 1.93946 1.89976 1.91387 1.88925 1.95654 1.91030 1.92228 1.91019 1.90433 1.85754 1.96341 1.91073 1.90778 1.91015 1.90726 1.86173 1.94029 1.83740 1.91435 1.94089 1.91688 1.91254 1.94111 1.91964 1.84089 1.91245 1.93583 1.91287 1.94508 1.93563 1.93804 1.88232 1.88258 1.87751 1.93897 1.94690 1.93325 1.88164 1.87880 1.88157 -1.01731 -3.12080 1.10607 1.01634 -1.10558 3.11631 -0.00908 3.10978 3.07195 -0.09238 2.12667 0.00654 -2.05976 -0.96347 -3.08359 1.13329 -2.12276 2.07960 -0.00201 0.96144 -1.11939 3.08219 -1.16200 0.99226 3.00202 3.02458 -1.10434 0.90542 0.91725 3.07151 -1.20192 3.07647 -1.08171 0.95040 -1.12135 1.00365 3.03577 1.00138 3.12638 -1.12469 1.08525 -2.03384 -1.05199 2.11211 -3.13554 0.02855 -3.06514 -0.94223 1.09421 1.08267 -3.07761 -1.04117 -0.94232 1.18058 -3.06616 -3.11542 -0.98765 1.04577 1.05705 -3.09837 -1.06495 -0.98821 1.13956 -3.11021 0.98013 3.02139 -1.14177 3.06019 -1.18174 0.93829 -1.10970 0.93156 3.05159 -0.98250 1.14361 -3.02542 1.10092 -3.05616 -0.94200 -3.11850 -0.99240 1.12176 -3.13607 -1.03874 1.04783 1.02415 3.12147 -1.07514 -1.00198 1.09534 -3.10127 1.04936 -3.13387 -1.03789 -1.07874 1.02122 3.11720 -3.11153 -1.01157 1.08441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.006358 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.034370e-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 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 12 13 7 7 8 9 5 6 7 16 10 17 18 11 19 20 12 21 22 13 23 24 14 25 26 15 27 28 29 30 31 32 33 34 35 36 37 38 1.477 1.4699 1.2756 1.397 1.4841 1.4776 1.5595 1.5544 1.5394 1.1068 1.5459 1.1069 1.11 1.546 1.1073 1.1074 1.539 1.1027 1.1083 1.5456 1.1093 1.1002 1.5444 1.1101 1.1073 1.5435 1.1107 1.1085 1.1021 1.1112 1.1126 1.1028 1.1055 1.1061 1.1064 1.1065 1.1056 1.106 -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 = 0.0001|-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 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 12 7 7 8 5 5 5 6 6 7 4 4 4 10 10 17 4 4 4 11 11 19 2 2 3 3 3 3 12 12 21 3 3 3 13 13 23 5 5 5 14 14 25 6 6 6 15 15 27 1 1 1 8 8 29 1 1 1 9 9 31 10 10 10 33 33 34 11 11 11 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 8 9 9 6 7 16 7 16 16 10 17 18 17 18 18 11 19 20 19 20 20 3 4 4 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 15 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.147 118.983 128.323 112.6139 112.6304 107.7701 107.7232 108.8847 108.1138 111.7651 114.3353 108.3076 108.8344 110.3047 108.4569 106.2909 113.7638 108.0086 109.0442 109.481 108.9332 107.4203 120.3091 119.2649 120.4132 109.8699 107.6219 108.9721 111.4182 109.6263 109.2793 109.8227 109.0809 111.1228 108.8438 109.6764 108.2459 112.1001 109.4533 110.1306 109.4489 109.1129 106.4315 112.495 109.4757 109.305 109.4449 109.2807 106.6689 111.1741 105.2803 109.6791 111.2005 109.8299 109.5806 111.2129 109.9857 105.4796 109.5774 110.9113 109.6021 111.4444 110.9074 111.0431 107.8481 107.8624 107.5705 111.1036 111.5459 110.7719 107.8085 107.6441 107.8003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 6 6 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 29 30 9 31 32 2 4 2 4 12 21 22 12 21 22 13 23 24 13 23 24 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 3 2 3 2 3 14 25 26 14 25 26 14 25 26 15 27 28 15 27 28 15 27 28 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -58.2871 -178.8079 63.3736 58.2272 -63.3486 178.543 -0.513 178.1756 175.9739 -5.3375 121.7919 0.3118 -118.082 -55.223 -176.7031 64.9032 -121.5583 119.2337 -0.0277 55.1129 -64.0951 176.6435 -66.4537 56.9677 172.1211 173.4245 -63.1541 51.9993 52.6804 176.1018 -68.7449 176.2406 -62.004 54.435 -64.2824 57.4731 173.9121 57.3342 179.0896 -64.4714 62.2351 -116.4671 -60.2231 121.0747 -179.5897 1.7081 -175.6 -53.9621 62.7162 62.0609 -176.3012 -59.6229 -53.9672 67.6707 -175.651 -178.4815 -56.5687 59.9349 60.5834 -177.5037 -61.0002 -56.6144 65.2984 -178.1981 56.1624 173.1236 -65.4103 175.3416 -67.6972 53.7689 -63.5657 53.3954 174.8615 -56.2995 65.5142 -173.3503 63.0539 -175.1325 -53.997 -178.6922 -56.8785 64.2569 -179.7429 -59.5741 59.9782 58.6168 178.7856 -61.6622 -57.4778 62.691 -177.7568 60.1928 -179.4869 -59.4024 -61.7375 58.5828 178.6673 -178.2097 -57.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527122 0.000000 2.856233 2.270097 0.000000 4.862450 2.420454 2.530120 0.000000 6.206182 2.928911 3.549211 1.541031 0.000000 5.284376 3.018331 3.564435 1.539655 2.555953 0.000000 3.936701 1.221509 1.414259 1.531429 2.480191 2.488771 0.000000 2.456713 2.721000 1.490219 3.888285 4.810690 4.731406 2.487127 0.000000 2.446401 3.619439 1.484119 2.998254 4.207363 3.898337 2.545304 2.467277 0.000000 7.289166 4.426632 4.796130 2.552285 1.533578 3.165808 3.861480 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85942 0.94541 0.88090 1.11429 1.34121 0.98006 0.33081 0.48101 0.16111 1.13241 0.85927 0.96730 0.83692 1.31201 1.04066 1.06827 0.44577 0.36467 0.20774 1.15931 0.83094 0.82714 0.72556 0.94257 1.16578 0.93787 0.05847 0.43472 0.07122 1.17428 0.81397 0.72240 0.60141 0.86455 0.88172 0.89299 0.05517 0.02482 0.04607 1.17429 0.81417 0.72289 0.64842 0.87582 0.89221 0.89336 0.11172 0.16469 0.13787 1.17428 0.81417 0.72308 0.64049 0.89304 0.86312 0.90891 0.16503 0.08076 0.17482 1.17453 0.81388 0.78868 0.28158 0.88289 0.73758 0.87353 0.04453 0.16508 0.05955 1.17429 0.81423 0.73154 0.62794 0.82480 0.89588 0.92145 0.10848 0.11624 0.17032 1.17430 0.81421 0.73339 0.62431 0.95076 0.90818 0.78047 0.18151 0.13019 0.08227 1.17428 0.81425 0.72465 0.59783 0.88060 0.89607 0.88611 0.10382 0.12517 0.14895 1.17427 0.81420 0.72407 0.60489 0.89988 0.87252 0.89172 0.13963 0.06074 0.14687 1.17439 0.81417 0.74888 0.58518 0.96489 0.91707 0.71803 0.22052 0.12418 0.04985 1.17438 0.81415 0.74806 0.58960 0.81226 0.90273 0.88568 0.10956 0.10541 0.14919 1.17422 0.81434 0.72617 0.67647 0.90670 0.90184 0.91130 0.19848 0.19193 0.20677 1.17422 0.81432 0.72501 0.68388 0.91371 0.88292 0.92507 0.21222 0.15221 0.23441 0.51427 0.32204 0.50990 0.26695 0.51382 0.27757 0.50953 0.25651 0.51474 0.28378 0.49893 0.24211 0.51057 0.26408 0.50918 0.25886 0.51050 0.28744 0.51550 0.29209 0.51576 0.28746 0.51504 0.29147 0.51863 0.29632 0.51444 0.26268 0.51600 0.27214 0.51707 0.29149 0.51511 0.26559 0.51545 0.26636 0.51437 0.26697 0.51469 0.27030 0.51452 0.27152 0.51536 0.26623 0.51388 0.26562 -0.5500 -0.7073 2.4887 2.6451 -95.6084 -93.2855 -97.7985 -2.5921 -5.0013 -1.6176 -0.0443 2.2786 -2.2343 -2.5921 -5.0013 -1.6176 6.9696 9.0950 17.1644 10.9387 -9.8048 -27.7939 20.4558 2.2557 -4.6528 -6.7488 -3341.2049 -1576.7939 -776.2762 -449.4410 -121.3060 -394.3177 -209.2056 0.9918 -197.3323 -820.3712 -639.9246 -383.8537 -99.8872 -11.9044 -128.7602 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866277 0.000000 2.888756 2.318917 0.000000 5.180647 2.432416 2.549208 0.000000 6.372273 2.977922 3.558659 1.559538 0.000000 5.905408 2.980553 3.606163 1.554428 2.591138 0.000000 4.183875 1.275611 1.396983 1.539361 2.503430 2.516909 0.000000 2.488472 2.766883 1.484067 3.908444 4.763905 4.829343 2.482574 0.000000 2.488668 3.721166 1.477580 3.099228 4.167857 4.170305 2.587420 2.464157 0.000000 7.533880 4.470107 4.873060 2.609413 1.545930 3.199725 3.917289 6.188057 5.167562 0.000000 5.332947 3.627830 3.738522 2.596754 3.981615 1.545998 3.081228 4.830129 4.073855 4.589982 0.000000 1.477044 3.887893 2.474616 4.851963 5.977972 5.494007 3.557575 1.539040 2.887142 7.319053 5.048245 0.000000 1.469868 4.606861 2.474073 4.245301 5.529642 4.940590 3.634370 2.886070 1.545607 6.502170 4.347857 2.416139 0.000000 8.720386 5.419017 5.992932 3.973962 2.563532 4.628060 5.056453 7.176257 6.349165 1.544429 6.083469 8.452894 7.782901 0.000000 6.591741 4.785595 5.220813 3.968320 5.157950 2.568767 4.491967 6.186632 5.577967 5.551825 1.543520 6.256661 5.669786 6.988917 0.000000 4.935527 3.347327 2.663046 1.106791 2.169805 2.170488 2.204116 4.143010 2.632753 2.777338 2.803559 4.932401 3.785471 4.198211 4.230570 0.000000 6.871126 2.709586 3.994195 2.177598 1.106915 2.792116 2.740853 4.988061 4.890843 2.191526 4.258544 6.251242 6.180930 2.835301 5.262218 3.076169 0.000000 6.162036 3.177793 3.395666 2.186793 1.110031 3.532534 2.656579 4.474944 3.947449 2.169937 4.776679 5.817279 5.435496 2.743390 6.080480 2.548799 1.773914 0.000000 6.380222 2.657083 3.981036 2.169494 2.827047 1.107325 2.704991 4.982903 4.847954 3.596481 2.181310 5.722899 5.612283 4.819083 2.817860 3.074466 2.574887 3.782874 0.000000 6.809985 3.972324 4.532064 2.183068 2.782887 1.107351 3.475110 5.840728 4.902580 2.809251 2.174232 6.520492 5.716974 4.234147 2.777803 2.521935 3.063029 3.825329 1.785102 0.000000 3.449065 2.237323 2.099824 4.038836 4.750712 4.807316 2.500669 1.102706 3.394178 6.263551 4.938436 2.196379 3.865481 7.170889 6.173521 4.542027 4.723948 4.540437 4.710640 5.862599 0.000000 2.771962 3.504023 2.121390 4.509552 5.126611 5.641316 3.186639 1.108313 2.750750 6.514906 5.775420 2.177811 3.311432 7.344923 7.191169 4.641190 5.409489 4.602508 5.832022 6.586355 1.803152 0.000000 2.758412 4.333048 2.117864 3.807298 4.565149 5.071345 3.278311 2.744662 1.109274 5.523228 5.135861 3.301357 2.174148 6.516406 6.655589 3.307024 5.327161 4.080748 5.719579 5.742451 3.738764 2.565003 0.000000 3.432368 4.003474 2.136628 2.654912 3.741628 3.674345 2.741187 3.422497 1.100153 4.474981 3.647990 3.876748 2.178146 5.743648 5.138460 1.865240 4.615067 3.671214 4.531931 4.211509 4.222455 3.760097 1.790256 0.000000 7.303702 4.990787 4.883064 2.812376 2.182934 3.521246 4.183003 6.283854 4.850348 1.110070 4.673189 7.309593 6.151836 2.181561 5.711933 2.522768 3.103352 2.550750 4.188469 3.084456 6.547560 6.554984 5.144084 4.011821 0.000000 8.000041 4.754915 5.387056 2.889440 2.189594 2.897007 4.303261 6.720381 5.725638 1.107310 4.274977 7.740799 6.917709 2.175159 4.964884 3.149780 2.531478 3.092571 3.229849 2.202773 6.728600 7.191316 6.241856 4.979479 1.775892 0.000000 5.073634 4.284378 3.796325 2.818565 4.251632 2.183777 3.448037 4.999264 3.709098 4.687770 1.110733 5.105202 3.880997 6.229503 2.181205 2.569778 4.776549 4.939446 3.097530 2.540754 5.337913 5.852972 4.751680 3.102846 4.504163 4.464323 0.000000 4.551981 3.143118 3.189798 2.841298 4.304164 2.179943 2.725011 4.033114 3.708815 5.209281 1.108547 4.106497 3.796678 6.652216 2.177454 3.153448 4.493996 4.942230 2.516314 3.089221 4.098786 5.058784 4.794793 3.588180 5.338490 5.047506 1.780162 0.000000 2.062623 4.627891 3.437303 5.863551 6.896174 6.514824 4.485723 2.193214 3.866738 8.288089 6.080324 1.102140 3.337389 9.347310 7.220721 5.990095 7.094736 6.658816 6.653232 7.563167 2.604995 2.490360 4.084868 4.905322 8.313728 8.741923 6.181095 5.091805 0.000000 2.126473 3.758308 2.772164 4.750423 6.019949 5.076125 3.536862 2.182599 3.305399 7.331636 4.422207 1.111214 2.694936 8.564011 5.459882 4.920191 6.214827 6.061902 5.242215 6.123539 2.500857 3.097146 3.994233 4.106071 7.378897 7.597989 4.589496 3.386655 1.808423 0.000000 2.125124 4.518774 2.770735 4.103570 5.556625 4.446469 3.614560 3.305557 2.186110 6.484169 3.568555 2.698071 1.112557 7.877348 4.748877 3.722139 6.138843 5.681443 5.114105 5.225034 4.087756 4.003606 3.094708 2.494793 6.189089 6.724264 3.110846 2.987524 3.680218 2.497725 0.000000 2.059569 5.636856 3.434066 4.994420 6.221771 5.707287 4.585725 3.866197 2.195835 7.028370 5.074439 3.341398 1.102762 8.292073 6.340985 4.338857 6.983922 6.079595 6.487237 6.357299 4.898131 4.096657 2.484017 2.557681 6.520831 7.470417 4.412342 4.663526 4.112417 3.680601 1.810269 0.000000 9.576801 6.439663 6.927566 4.802802 3.529905 5.296222 6.017471 8.173732 7.150424 2.203613 6.694255 9.398354 8.547062 1.105528 7.476883 4.890224 3.844545 3.770307 5.556368 4.705490 8.215766 8.347919 7.317261 6.436984 2.531174 2.517424 6.757687 7.381539 10.325578 9.485101 8.609606 8.972628 0.000000 9.144877 5.331465 6.310916 4.307129 2.823924 4.808662 5.231748 7.375980 6.890680 2.197269 6.338657 8.704912 8.311765 1.106110 7.140338 4.776759 2.646094 3.084323 4.743162 4.483258 7.203766 7.584132 7.105619 6.391114 3.107471 2.543282 6.664801 6.848514 9.549830 8.766039 8.359300 8.927794 1.787528 0.000000 8.553464 5.559100 5.899011 4.266323 2.829331 5.218934 5.147089 6.994666 6.191377 2.199233 6.623869 8.337443 7.695239 1.106436 7.688320 4.395505 3.211271 2.551232 5.454057 4.983164 7.050861 6.996839 6.171138 5.676176 2.545215 3.103219 6.699329 7.077841 9.173761 8.591038 7.944901 8.156850 1.787955 1.785101 0.000000 7.410348 5.489738 5.912783 4.282768 5.290924 2.838704 5.115928 7.017676 6.149578 5.369753 2.199253 7.179638 6.353686 6.769197 1.106510 4.439903 5.451195 6.284516 3.195730 2.593701 7.045159 7.966371 7.184742 5.539797 5.478655 4.633036 2.546098 3.105882 8.183446 6.449899 5.478862 6.922255 7.103651 6.965117 7.561492 0.000000 6.544279 5.480857 5.656103 4.793226 6.105394 3.534473 5.149674 6.501537 5.880644 6.538225 2.204167 6.306079 5.677716 8.010760 1.105638 4.927518 6.263049 6.961367 3.827890 3.800224 6.559178 7.534039 6.983562 5.508234 6.599502 5.994947 2.531979 2.523980 7.222715 5.420741 4.645760 6.272875 8.491346 8.207612 8.668780 1.787490 0.000000 7.058781 4.642266 5.534371 4.288526 5.322786 2.827190 4.649104 6.356889 6.143141 5.821940 2.194669 6.501171 6.298670 7.150757 1.106006 4.794356 5.193644 6.276044 2.624772 3.126677 6.149720 7.393452 7.206510 5.820069 6.175719 5.189659 3.106040 2.540293 7.388822 5.652133 5.407396 7.082343 7.691333 7.130833 7.888967 1.785916 1.786989 0.000000 0.7228754 0.3294202 0.2737847 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9316 NPrTT= 46137 LenC2= 8579 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.26D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -674.989469917161 -674.991861812675 -0.002391895513 -675.232909478428 -0.241047665753 -675.216146278767 0.016763199661 -675.342498389112 -0.126352110344 -675.359124896693 -0.016626507581 -675.359896720674 -0.000771823981 -675.359965766733 -0.000069046059 -675.359971114852 -0.000005348119 -675.360251000958 -0.000279886106 -675.360251149544 -0.000000148586 -675.360251363926 -0.000000214382 -675.360251471095 -0.000000107170 -675.360251517744 -0.000000046648 -675.360251518333 -0.000000000590 -675.360251518408 -0.000000000075 -675.360251518389 0.000000000019 -675.360251518 17 6.724292534816e+02 -3.763740105392e+03 1.320666828721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 402653184 MDV= 216146488 LenX= 216146488 LenY= 216107631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16374372e-01 -2.78264469e-01 9.79128849e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019118502 0.002748042 0.008325823 -0.014498466 0.021559098 -0.065725209 -0.001249789 0.010765571 0.008524973 0.003520338 -0.002150682 0.000140884 -0.000440676 -0.002527466 -0.003794979 -0.006003991 0.001164702 -0.000280603 0.019894136 -0.024134371 0.056015055 -0.000360639 -0.009030559 -0.013415838 -0.002670678 -0.010858112 0.005310210 -0.000648514 0.001977097 0.001552418 0.001634904 0.002185121 -0.001381849 0.007559385 -0.000187373 -0.004560253 0.002208561 -0.000562073 0.008803207 -0.004940946 -0.002714585 0.001234902 0.001044136 0.005123559 0.002761427 -0.006357578 0.002716858 -0.009103012 0.000249942 0.000923371 0.002048673 -0.000291811 -0.001311594 0.001373832 0.002575331 -0.001702434 0.000927017 0.001399395 0.001205325 0.002149880 -0.000978277 -0.000222607 0.009610155 -0.000883888 0.003727654 0.001876289 -0.001226811 0.005066510 0.000298550 0.008983038 0.002652032 -0.003352660 0.001429549 -0.000769451 0.000681443 -0.000371406 -0.001342485 -0.000629491 -0.000051522 -0.001494391 0.001236624 -0.009491185 0.000897416 -0.001393280 -0.003755298 -0.000358114 -0.007162553 -0.004273641 0.001412655 -0.005081109 0.001943887 -0.003709769 0.002705148 -0.006941961 -0.001824462 0.002600678 -0.005319704 -0.002499927 0.003621260 -0.001951528 0.003346014 -0.004969958 0.004179882 -0.004865454 -0.001532583 -0.006404367 -0.001335249 0.001480767 0.002508661 0.004359892 0.004733701 0.000863030 0.001770240 -0.005629542 0.065725209 0.010013277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -675.377156951487 -675.377219686077 -0.000062734589 -675.377488328747 -0.000268642671 -675.377486790382 0.000001538366 -675.377489033931 -0.000002243550 -675.377489097774 -0.000000063843 -675.377489157979 -0.000000060205 -675.377489161194 -0.000000003215 -675.377489161283 -0.000000000089 -675.377489161278 0.000000000005 -675.377489161 10 6.719049730333e+02 -3.719008479226e+03 1.298669208477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329285. IVT= 136226 IEndB= 136226 NGot= 402653184 MDV= 216146488 LenX= 216146488 LenY= 216107631 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768928 -18.722275 -14.034233 -9.991238 -9.953137 -9.947914 -9.946774 -9.930867 -9.909647 -9.891390 -9.891384 -9.889727 -9.888265 -9.880856 -9.880609 -0.945980 -0.933937 -0.850253 -0.739495 -0.713514 -0.700999 -0.673436 -0.652142 -0.604121 -0.603686 -0.574033 -0.547865 -0.523169 -0.511347 -0.490413 -0.453864 -0.434392 -0.429982 -0.427766 -0.412627 -0.408290 -0.401068 -0.385519 -0.377614 -0.375370 -0.363701 -0.350688 -0.345606 -0.341544 -0.331960 -0.329037 -0.326417 -0.317484 -0.307668 -0.298442 -0.292978 -0.284553 -0.277686 -0.273306 -0.270680 -0.265727 -0.224778 -0.195946 -0.193595 -0.019582 0.044142 0.063533 0.072071 0.086813 0.089111 0.096598 0.101286 0.103003 0.109410 0.117089 0.122139 0.130293 0.132307 0.133970 0.145179 0.147933 0.154893 0.160615 0.165049 0.168577 0.174062 0.176920 0.180953 0.182314 0.187017 0.190896 0.197924 0.198996 0.201921 0.209751 0.214895 0.222665 0.225973 0.232827 0.236316 0.243813 0.261419 0.265470 0.273404 0.276672 0.281354 0.282589 0.295383 0.304458 0.308805 0.312919 0.321571 0.327518 0.336728 0.340754 0.355355 0.364546 0.365145 0.376600 0.385703 0.392933 0.403704 0.411039 0.429533 0.431710 0.450033 0.456145 0.465617 0.477196 0.485126 0.494926 0.499454 0.532950 0.549823 0.566430 0.579577 0.603196 0.623892 0.674361 0.684963 0.700047 0.723606 0.770865 0.808549 0.829433 0.859939 0.873764 0.881127 0.899330 0.903532 0.925741 0.943137 0.951988 0.955024 0.967436 0.993447 1.000137 1.007863 1.033119 1.055556 1.062120 1.065364 1.077121 1.082809 1.088880 1.096408 1.101296 1.115285 1.129138 1.137681 1.147185 1.166039 1.175232 1.197209 1.225097 1.245641 1.251048 1.269599 1.273608 1.332877 1.422757 1.445663 1.486429 1.516726 1.694109 1.764344 22.426187 22.464003 22.536466 22.549794 22.562271 22.591031 22.620781 22.638018 22.649852 22.674095 22.683236 22.697397 31.510281 41.512235 41.594931 29.118271 29.117462 22.046488 15.957120 15.958642 15.958659 15.957489 15.957025 15.957014 15.958742 15.958587 15.957629 15.957490 15.957648 15.957589 2.307068 2.486128 2.160067 1.366539 1.514701 1.343083 1.543697 1.630872 1.398612 1.558622 1.570531 1.443492 1.275939 1.278005 1.293691 1.199080 1.214869 1.449023 1.339819 1.083285 1.035897 1.144502 1.134229 1.126873 1.182169 1.207306 1.670126 1.323580 1.214888 1.221092 1.183490 1.346411 1.345191 1.489441 1.234528 1.154927 1.229932 1.221852 1.236687 1.754347 1.650522 2.187840 2.197568 2.226113 2.135329 2.063008 1.075167 1.103545 1.068016 1.347716 1.144508 1.055307 1.476097 1.273627 1.327837 1.333504 1.159410 1.077495 1.057252 1.400869 1.259315 1.355383 1.193327 1.296732 1.324105 1.280171 1.154261 0.998018 1.166966 1.273170 1.347374 1.185608 1.172862 1.375433 1.306887 1.364536 1.546742 1.430996 1.348328 1.666615 1.472619 1.516402 1.418309 1.315233 1.466669 1.478667 1.290570 1.364045 1.736125 1.565118 1.617986 1.590520 1.685112 1.702231 1.634892 1.619426 1.758068 2.382451 1.823198 1.751852 2.058240 2.092119 1.862239 2.730228 2.324395 2.230813 2.143554 2.000572 2.079153 2.683388 2.200929 2.224859 2.564599 2.068847 2.009353 1.907280 2.137684 1.862937 2.351636 1.938995 2.380130 2.219788 2.503523 2.744939 2.740449 2.970392 2.917910 3.020442 2.976510 2.813273 2.808979 2.892899 2.899614 2.833896 2.882710 2.966848 2.940633 3.037901 2.867989 2.604936 2.716624 2.721256 2.631711 2.749189 2.720329 2.634591 2.617209 2.722395 2.604490 2.733127 2.806730 2.758281 2.669453 2.830835 2.682076 2.596381 2.645605 2.803648 2.778327 2.745956 3.349889 2.876252 2.875183 3.474193 5.185861 5.236026 57.408729 57.406157 57.411486 57.411388 57.407554 57.377069 57.403855 57.389800 57.392399 57.383684 57.382780 57.378975 80.072610 105.847362 105.842067 6.719049730333D+02 PT2776.400S Sat Nov 4 19:32:30 2017 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.226549 -0.235004 -0.153575 -0.077377 -0.435435 -0.437698 0.178171 -0.385180 -0.379591 -0.351738 -0.328789 -0.317158 -0.291007 -0.708223 -0.717975 0.163682 0.223153 0.208611 0.233955 0.201485 0.258960 0.225347 0.231961 0.202053 0.192410 0.196785 0.193490 0.185048 0.222874 0.211859 0.191435 0.219298 0.218190 0.218660 0.215012 0.213953 0.218408 0.220497 0.00000 -9.94791 -9.94677 -9.93087 -9.90965 -9.89139 -9.89138 -9.88973 -9.88827 -9.88086 -9.88061 -0.94598 -0.93394 -0.85025 -0.73949 -0.71351 -0.70100 -0.67344 -0.65214 -0.60412 -0.60369 -0.57403 -0.54786 -0.52317 -0.51135 -0.49041 -0.45386 -0.43439 -0.42998 -0.42777 -0.41263 -0.40829 -0.40107 -0.38552 -0.37761 -0.37537 -0.36370 -0.35069 -0.34561 -0.34154 -0.33196 -0.32904 -0.32642 -0.31748 -0.30767 -0.29844 -0.29298 -0.28455 -0.27769 -0.27331 -0.27068 -0.26573 -0.22478 -0.19595 -0.19360 -0.01958 0.04414 0.06353 0.07207 0.08681 0.08911 0.09660 0.10129 0.10300 0.10941 0.11709 0.12214 0.13029 0.13231 0.13397 0.14518 0.14793 0.15489 0.16061 0.16505 0.16858 0.17406 0.17692 0.18095 0.18231 0.18702 0.19090 0.19792 0.19900 0.20192 0.20975 0.21489 0.22266 0.22597 0.23283 0.23632 0.24381 0.26142 0.26547 0.27340 0.27667 0.28135 0.28259 0.29538 0.30446 0.30881 0.31292 0.32157 0.32752 0.33673 0.34075 0.35536 0.36455 0.36514 0.37660 0.38570 0.39293 0.40370 0.41104 0.42953 0.43171 0.45003 0.45614 0.46562 0.47720 0.48513 0.49493 0.49945 0.53295 0.54982 0.56643 0.57958 0.60320 0.62389 0.67436 0.68496 0.70005 0.72361 0.77087 0.80855 0.82943 0.85994 0.87376 0.88113 0.89933 0.90353 0.92574 0.94314 0.95199 0.95502 0.96744 0.99345 1.00014 1.00786 1.03312 1.05556 1.06212 1.06536 1.07712 1.08281 1.08888 1.09641 1.10130 1.11529 1.12914 1.13768 1.14719 1.16604 1.17523 1.19721 1.22510 1.24564 1.25105 1.26960 1.27361 1.33288 1.42276 1.44566 1.48643 1.51673 1.69411 1.76434 22.42619 22.46400 22.53647 22.54979 22.56227 22.59103 22.62078 22.63802 22.64985 22.67410 22.68324 22.69740 31.51028 41.51223 41.59493 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 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H 1S 2S 37 H 1S 2S 38 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85934 0.95070 0.90056 1.09141 1.32066 0.98759 0.34082 0.46347 0.19597 1.13250 0.85920 0.96904 0.86416 1.30134 1.04312 1.03654 0.46400 0.38038 0.24196 1.15923 0.83106 0.82064 0.70022 0.95320 1.15403 0.96208 0.06513 0.40442 0.10601 1.17431 0.81399 0.72263 0.60785 0.85661 0.87768 0.89130 0.06586 0.03589 0.06987 1.17432 0.81417 0.72348 0.64507 0.87186 0.88175 0.89634 0.10576 0.13685 0.15278 1.17430 0.81419 0.72418 0.63830 0.88013 0.85192 0.92292 0.15334 0.06258 0.19197 1.17458 0.81395 0.78660 0.29911 0.87154 0.74028 0.85468 0.04299 0.16299 0.05640 1.17428 0.81421 0.73292 0.62143 0.82434 0.92356 0.90236 0.07835 0.15877 0.14146 1.17430 0.81423 0.73495 0.61615 0.93486 0.91203 0.79835 0.14276 0.14783 0.08790 1.17430 0.81427 0.72430 0.60622 0.88112 0.88451 0.88623 0.12077 0.11815 0.15186 1.17430 0.81426 0.72335 0.61571 0.88852 0.86363 0.90034 0.15626 0.05772 0.15592 1.17442 0.81417 0.74636 0.60298 0.93625 0.90433 0.74421 0.17739 0.13942 0.06472 1.17441 0.81418 0.74603 0.60144 0.79518 0.92510 0.86514 0.09387 0.14713 0.12876 1.17426 0.81436 0.72458 0.68842 0.90722 0.88524 0.90710 0.21029 0.17451 0.21027 1.17426 0.81435 0.72404 0.69210 0.89897 0.88245 0.91892 0.19642 0.16554 0.23345 0.51903 0.30944 0.51039 0.26051 0.51357 0.29213 0.50978 0.26425 0.51514 0.28399 0.50222 0.22824 0.51176 0.26366 0.51149 0.25825 0.51445 0.27572 0.51438 0.29869 0.51568 0.27739 0.51434 0.30798 0.51494 0.27063 0.51498 0.26164 0.51217 0.28607 0.51197 0.29170 0.51505 0.26361 0.51130 0.27352 0.51057 0.27308 0.51089 0.27984 0.51077 0.28207 0.51131 0.27414 0.51032 0.27134 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.242960 -0.292257 -0.156013 -0.116007 -0.402378 -0.413830 0.196883 -0.371681 -0.363362 -0.361746 -0.350011 -0.304260 -0.291250 -0.696243 -0.700501 0.171530 0.229102 0.194304 0.225968 0.200877 0.269535 0.224576 0.230260 0.209830 0.186926 0.206931 0.177677 0.214430 0.223389 0.201761 0.196334 0.221345 0.215181 0.216350 0.209264 0.207153 0.214552 0.218341 0.00000 -1.27728616e-01 -3.99964882e-01 1.05083836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3247 -1.0166 2.6710 2.8763 -98.4045 -92.0876 -97.3018 -0.5285 -5.4448 -0.4259 -2.4732 3.8437 -1.3705 -0.5285 -5.4448 -0.4259 -18.3695 7.1270 14.2632 17.0931 -2.3802 -32.0700 22.6177 -2.0944 -3.5307 -5.1884 -3757.6590 -1680.7346 -732.7656 -327.5924 -176.6406 -314.9723 -168.5460 -26.7157 -161.7112 -870.0423 -672.9582 -399.9723 -84.4465 -17.2511 -106.1884 0 -675.3774892 6.865E-9 1.894E-5 -1.8387496,2.8577091,-1.0189594,-0.3928965,-4.0481123,-0.3166315 C01 [X(C12H23N1O2)] -0.1277286 -0.3999649 1.0508384 @ 0.000018425 -0.000017218 0.000025021 -0.000013168 -0.000017355 0.000057161 -0.000010052 -0.000014959 0.000032991 0.000037551 -0.000002955 -0.000019244 0.000006022 0.000012441 -0.000022775 -0.000026619 0.000002145 0.000009631 0.000001469 -0.000012458 -0.000061354 0.000000052 0.000002463 0.000060331 0.000028065 -0.000018534 -0.000061360 0.000020020 0.000023973 0.000003069 0.000009435 -0.000014402 -0.000021079 0.000007029 0.000011573 -0.000052246 -0.000014775 -0.000000570 0.000027039 -0.000016420 -0.000032730 -0.000011555 -0.000007442 0.000060086 0.000015000 -0.000009719 -0.000020418 -0.000002398 0.000004813 -0.000019023 -0.000007890 -0.000010543 0.000018738 -0.000011084 -0.000005111 0.000004579 0.000006462 0.000009659 0.000020580 -0.000007366 0.000001245 0.000024118 -0.000003871 0.000002123 0.000007560 0.000003305 -0.000009800 0.000002705 0.000011037 -0.000005838 0.000014069 0.000021103 0.000003442 -0.000009331 -0.000010470 -0.000001948 -0.000010610 0.000003601 0.000002543 -0.000001675 0.000010795 -0.000026834 -0.000002407 0.000003199 0.000004003 0.000003002 0.000024839 -0.000008717 0.000014595 -0.000003120 -0.000001511 -0.000012758 0.000005444 0.000006658 0.000009140 -0.000003048 0.000005531 0.000004105 -0.000015747 0.000009165 0.000005004 -0.000006303 -0.000002851 0.000006023 -0.000000414 0.000002272 -0.000014337 -0.000004899 -0.000016149 -0.000019569 0.000003091 0.000007977 -0.000005588 0.000003105 190.13389999999993 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000200760 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28498.inp" -scrdir="/scratch/" chk=000200760-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000200760 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000130 0.000049 0.067641 0.021765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.377230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.0568455846 196 452 196 59 59 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 38 38 38 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.866277 0.000000 2.888755 2.318917 0.000000 5.180646 2.432415 2.549208 0.000000 6.372272 2.977922 3.558658 1.559538 0.000000 5.905408 2.980552 3.606163 1.554428 2.591137 0.000000 4.183875 1.275611 1.396984 1.539361 2.503430 2.516908 0.000000 2.488472 2.766884 1.484067 3.908444 4.763905 4.829343 2.482574 0.000000 2.488668 3.721165 1.477579 3.099228 4.167856 4.170305 2.587420 2.464156 0.000000 7.533879 4.470106 4.873060 2.609413 1.545930 3.199724 3.917288 6.188057 5.167562 0.000000 5.332947 3.627829 3.738522 2.596754 3.981615 1.545998 3.081228 4.830129 4.073855 4.589982 0.000000 1.477044 3.887892 2.474616 4.851963 5.977972 5.494007 3.557575 1.539040 2.887142 7.319052 5.048245 0.000000 1.469867 4.606861 2.474073 4.245301 5.529642 4.940590 3.634371 2.886070 1.545607 6.502170 4.347858 2.416139 0.000000 8.720386 5.419017 5.992932 3.973963 2.563533 4.628060 5.056453 7.176257 6.349165 1.544430 6.083469 8.452895 7.782901 0.000000 6.591741 4.785595 5.220813 3.968320 5.157950 2.568767 4.491967 6.186633 5.577967 5.551825 1.543520 6.256661 5.669786 6.988917 0.000000 4.935527 3.347327 2.663046 1.106792 2.169804 2.170488 2.204116 4.143010 2.632753 2.777337 2.803560 4.932401 3.785471 4.198212 4.230571 0.000000 6.871125 2.709586 3.994195 2.177598 1.106915 2.792115 2.740853 4.988061 4.890843 2.191525 4.258544 6.251242 6.180930 2.835301 5.262218 3.076170 0.000000 6.162036 3.177793 3.395666 2.186793 1.110030 3.532533 2.656579 4.474943 3.947449 2.169937 4.776679 5.817279 5.435496 2.743390 6.080480 2.548799 1.773914 0.000000 6.380221 2.657083 3.981036 2.169493 2.827047 1.107324 2.704990 4.982903 4.847953 3.596481 2.181309 5.722899 5.612283 4.819083 2.817860 3.074466 2.574887 3.782873 0.000000 6.809984 3.972323 4.532064 2.183068 2.782887 1.107351 3.475109 5.840728 4.902579 2.809251 2.174232 6.520492 5.716974 4.234147 2.777803 2.521934 3.063028 3.825329 1.785102 0.000000 3.449066 2.237323 2.099825 4.038836 4.750712 4.807316 2.500670 1.102707 3.394178 6.263552 4.938437 2.196379 3.865481 7.170889 6.173521 4.542027 4.723948 4.540437 4.710640 5.862599 0.000000 2.771962 3.504023 2.121390 4.509552 5.126610 5.641316 3.186639 1.108313 2.750749 6.514905 5.775420 2.177811 3.311432 7.344922 7.191169 4.641189 5.409489 4.602508 5.832021 6.586354 1.803152 0.000000 2.758412 4.333049 2.117863 3.807298 4.565149 5.071345 3.278312 2.744662 1.109275 5.523228 5.135862 3.301358 2.174149 6.516406 6.655590 3.307024 5.327161 4.080747 5.719579 5.742451 3.738765 2.565003 0.000000 3.432368 4.003474 2.136629 2.654912 3.741627 3.674345 2.741188 3.422497 1.100154 4.474981 3.647990 3.876749 2.178147 5.743648 5.138461 1.865239 4.615067 3.671214 4.531931 4.211508 4.222456 3.760097 1.790256 0.000000 7.303702 4.990788 4.883064 2.812376 2.182935 3.521246 4.183003 6.283854 4.850348 1.110070 4.673189 7.309594 6.151837 2.181561 5.711933 2.522768 3.103353 2.550751 4.188469 3.084456 6.547561 6.554983 5.144085 4.011820 0.000000 8.000041 4.754916 5.387056 2.889441 2.189595 2.897008 4.303261 6.720382 5.725638 1.107310 4.274977 7.740800 6.917710 2.175159 4.964884 3.149781 2.531478 3.092571 3.229849 2.202773 6.728601 7.191316 6.241857 4.979480 1.775892 0.000000 5.073634 4.284378 3.796325 2.818565 4.251631 2.183778 3.448037 4.999264 3.709098 4.687769 1.110734 5.105202 3.880998 6.229503 2.181205 2.569779 4.776549 4.939445 3.097530 2.540754 5.337914 5.852972 4.751680 3.102847 4.504163 4.464323 0.000000 4.551981 3.143118 3.189799 2.841298 4.304164 2.179943 2.725011 4.033115 3.708815 5.209281 1.108547 4.106497 3.796678 6.652217 2.177454 3.153449 4.493997 4.942230 2.516314 3.089222 4.098786 5.058784 4.794793 3.588181 5.338490 5.047507 1.780162 0.000000 2.062624 4.627891 3.437303 5.863551 6.896173 6.514824 4.485724 2.193214 3.866738 8.288089 6.080325 1.102140 3.337389 9.347310 7.220722 5.990095 7.094736 6.658815 6.653232 7.563167 2.604994 2.490360 4.084868 4.905323 8.313728 8.741923 6.181096 5.091806 0.000000 2.126473 3.758308 2.772164 4.750423 6.019949 5.076126 3.536862 2.182599 3.305399 7.331636 4.422207 1.111213 2.694936 8.564012 5.459883 4.920191 6.214827 6.061902 5.242215 6.123539 2.500856 3.097146 3.994234 4.106071 7.378897 7.597990 4.589497 3.386655 1.808423 0.000000 2.125123 4.518773 2.770734 4.103569 5.556624 4.446469 3.614560 3.305557 2.186109 6.484168 3.568555 2.698071 1.112557 7.877348 4.748877 3.722138 6.138842 5.681442 5.114104 5.225033 4.087756 4.003606 3.094708 2.494793 6.189088 6.724264 3.110846 2.987523 3.680218 2.497726 0.000000 2.059569 5.636856 3.434066 4.994420 6.221770 5.707287 4.585725 3.866197 2.195836 7.028369 5.074439 3.341398 1.102762 8.292073 6.340985 4.338857 6.983922 6.079595 6.487236 6.357299 4.898132 4.096657 2.484018 2.557681 6.520831 7.470418 4.412342 4.663526 4.112417 3.680602 1.810268 0.000000 9.576801 6.439663 6.927566 4.802802 3.529905 5.296221 6.017470 8.173731 7.150424 2.203613 6.694255 9.398354 8.547062 1.105528 7.476882 4.890223 3.844545 3.770307 5.556368 4.705490 8.215767 8.347918 7.317261 6.436983 2.531174 2.517424 6.757687 7.381539 10.325578 9.485101 8.609605 8.972628 0.000000 9.144876 5.331465 6.310916 4.307129 2.823925 4.808662 5.231748 7.375980 6.890679 2.197268 6.338657 8.704912 8.311765 1.106110 7.140337 4.776758 2.646094 3.084323 4.743162 4.483258 7.203766 7.584131 7.105619 6.391113 3.107470 2.543281 6.664801 6.848515 9.549830 8.766039 8.359299 8.927794 1.787528 0.000000 8.553464 5.559100 5.899011 4.266324 2.829332 5.218934 5.147089 6.994666 6.191378 2.199234 6.623870 8.337444 7.695240 1.106436 7.688321 4.395506 3.211272 2.551233 5.454058 4.983164 7.050862 6.996839 6.171139 5.676177 2.545216 3.103220 6.699330 7.077842 9.173762 8.591038 7.944901 8.156851 1.787954 1.785100 0.000000 7.410347 5.489738 5.912783 4.282768 5.290924 2.838705 5.115928 7.017676 6.149578 5.369753 2.199253 7.179638 6.353687 6.769197 1.106510 4.439903 5.451195 6.284515 3.195730 2.593701 7.045159 7.966370 7.184742 5.539797 5.478655 4.633037 2.546098 3.105882 8.183447 6.449899 5.478862 6.922255 7.103651 6.965117 7.561492 0.000000 6.544279 5.480857 5.656103 4.793226 6.105393 3.534473 5.149674 6.501537 5.880644 6.538224 2.204167 6.306079 5.677716 8.010760 1.105638 4.927518 6.263048 6.961366 3.827890 3.800224 6.559178 7.534039 6.983562 5.508235 6.599502 5.994947 2.531978 2.523980 7.222715 5.420742 4.645760 6.272875 8.491345 8.207611 8.668780 1.787489 0.000000 7.058780 4.642265 5.534371 4.288525 5.322786 2.827190 4.649103 6.356889 6.143140 5.821939 2.194668 6.501170 6.298669 7.150757 1.106006 4.794356 5.193643 6.276044 2.624771 3.126677 6.149720 7.393452 7.206509 5.820069 6.175719 5.189659 3.106039 2.540292 7.388822 5.652133 5.407395 7.082343 7.691333 7.130832 7.888967 1.785916 1.786989 0.000000 C12H23NO2 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 0 190.13389999999993 AuxInfo=1/0/N:14,15,10,11,5,6,8,9,12,13,4,7,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:12.3,14.1/rA:38OO1NCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s3;s3;s5;s6;s1s8;s1s9;s10;s11;s4;s5;s5;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7228755 0.3294202 0.2737847 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= 9316 NPrTT= 46137 LenC2= 8579 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.26D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -675.006500983116 -674.942381629704 0.064119353412 -675.224045249099 -0.281663619395 -675.249002954649 -0.024957705550 -675.368727576949 -0.119724622300 -675.376226649574 -0.007499072625 -675.377271463433 -0.001044813859 -675.377332465692 -0.000061002259 -675.377334590237 -0.000002124545 -675.377452597242 -0.000118007005 -675.377452749843 -0.000000152601 -675.377452819812 -0.000000069969 -675.377453032676 -0.000000212864 -675.377453054904 -0.000000022229 -675.377453055389 -0.000000000485 -675.377453055435 -0.000000000046 -675.377453055447 -0.000000000012 -675.377453055 17 6.719051429592e+02 -3.719008832710e+03 1.298669391111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329617. IVT= 136558 IEndB= 136558 NGot= 402653184 MDV= 216146156 LenX= 216146156 LenY= 216107299 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= 19306 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190204070. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 1.53D+02 4.12D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 3.60D+01 9.52D-01. 114 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 6.02D-02 2.71D-02. 114 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 2.05D-05 3.50D-04. 49 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.02D-09 3.37D-06. 3 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 7.25D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 508 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.443 2.137 133.104 2.134 0.195 128.752 236.619 14.595 197.095 16.616 6.661 245.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2272.200S Sat Nov 4 19:42:07 2017 -18.76892 -18.72226 -14.03421 -9.99123 -9.95314 -9.94791 -9.94677 -9.93085 -9.90965 -9.89140 -9.89139 -9.88974 -9.88826 -9.88087 -9.88061 -0.94597 -0.93393 -0.85025 -0.73950 -0.71351 -0.70100 -0.67344 -0.65214 -0.60412 -0.60368 -0.57403 -0.54786 -0.52317 -0.51135 -0.49041 -0.45386 -0.43439 -0.42997 -0.42776 -0.41262 -0.40829 -0.40107 -0.38553 -0.37761 -0.37537 -0.36370 -0.35069 -0.34561 -0.34155 -0.33196 -0.32904 -0.32642 -0.31748 -0.30767 -0.29844 -0.29298 -0.28455 -0.27769 -0.27331 -0.27068 -0.26573 -0.22477 -0.19594 -0.19359 -0.01958 0.04415 0.06353 0.07208 0.08681 0.08911 0.09660 0.10129 0.10300 0.10941 0.11709 0.12213 0.13029 0.13231 0.13397 0.14518 0.14793 0.15488 0.16061 0.16506 0.16858 0.17406 0.17692 0.18095 0.18231 0.18702 0.19089 0.19792 0.19900 0.20193 0.20975 0.21489 0.22266 0.22596 0.23283 0.23631 0.24380 0.26142 0.26547 0.27340 0.27667 0.28136 0.28260 0.29537 0.30445 0.30881 0.31291 0.32157 0.32752 0.33673 0.34075 0.35534 0.36457 0.36515 0.37660 0.38570 0.39295 0.40369 0.41102 0.42954 0.43171 0.45004 0.45615 0.46561 0.47720 0.48511 0.49491 0.49946 0.53294 0.54982 0.56642 0.57957 0.60318 0.62388 0.67437 0.68497 0.70007 0.72361 0.77088 0.80853 0.82944 0.85994 0.87378 0.88113 0.89933 0.90355 0.92574 0.94314 0.95198 0.95501 0.96743 0.99344 1.00013 1.00785 1.03312 1.05556 1.06211 1.06536 1.07712 1.08281 1.08888 1.09641 1.10130 1.11529 1.12914 1.13768 1.14718 1.16602 1.17523 1.19720 1.22510 1.24565 1.25104 1.26960 1.27360 1.33288 1.42274 1.44565 1.48644 1.51670 1.69411 1.76435 22.42619 22.46401 22.53647 22.54979 22.56227 22.59104 22.62078 22.63802 22.64985 22.67409 22.68323 22.69739 31.51030 41.51224 41.59495 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.242982 -0.292242 -0.155857 -0.116225 -0.402355 -0.413792 0.196725 -0.371576 -0.363363 -0.361798 -0.350057 -0.304261 -0.291227 -0.696273 -0.700522 0.171633 0.229123 0.194316 0.225992 0.200897 0.269508 0.224507 0.230242 0.209826 0.186969 0.206950 0.177695 0.214446 0.223393 0.201744 0.196305 0.221355 0.215180 0.216366 0.209282 0.207164 0.214561 0.218350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.242982 -0.292242 -0.155857 0.055408 0.021083 0.013097 0.196725 0.122439 0.076705 0.032121 0.042084 0.120877 0.126434 -0.055445 -0.060447 0.00000 1.73180000e-01 5.40004005e-03 -1.11837457e+00 1.65442662e+02 2.13727993e+00 1.33104364e+02 2.13355086e+00 1.95373270e-01 1.28752087e+02 -7.0135 -4.6889 -0.0010 -0.0009 -0.0007 5.4644 15.4780 39.4316 54.0182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9378 39.2533 53.9449 63.1999 68.1094 79.5319 85.5678 135.8542 160.0420 172.4331 226.9368 232.2145 233.9885 258.2635 285.5743 291.5413 304.4134 348.2148 397.5668 413.7267 446.9732 454.0170 525.4692 560.1807 617.2719 702.6998 721.2557 737.0541 765.7778 792.8800 830.5358 838.1745 868.2769 894.5756 900.2057 904.4954 930.4891 979.1337 1009.8500 1022.5905 1029.8243 1042.4319 1048.9401 1066.6791 1071.5861 1078.6066 1102.3053 1108.9680 1117.5600 1153.2555 1178.4190 1190.2820 1204.2161 1215.3270 1235.5982 1250.9397 1267.5323 1272.3366 1282.5471 1293.1851 1298.6193 1303.0466 1318.1313 1331.4326 1339.1894 1347.0781 1350.1731 1355.4141 1364.6553 1389.6842 1390.5690 1414.3942 1446.6755 1449.2895 1452.0306 1454.9132 1459.0693 1466.2985 1471.2212 1475.0891 1476.4395 1477.7445 1485.5747 1487.6889 1565.0346 2944.5298 2955.9794 2958.3406 2964.3699 2970.2674 2973.3515 2973.7193 2976.8146 2985.5545 2986.5455 3000.4629 3005.7918 3015.8686 3045.4331 3052.0032 3070.1329 3071.8186 3072.4534 3072.8117 3078.8633 3084.0355 3088.4418 3100.2044 4.4201 3.1723 1.8872 2.9598 3.6591 3.0896 1.6370 4.0431 2.3531 3.1030 1.4838 1.1640 1.6093 2.7999 2.7728 3.2329 2.8805 4.2269 2.1027 3.3578 3.2651 2.9051 2.9219 3.3440 2.2297 2.6159 2.8756 1.1211 1.4815 4.1783 1.6873 1.4486 1.9510 1.9784 1.7843 1.5889 2.2891 2.3354 2.3715 2.2653 2.3951 1.6943 2.2513 2.3755 3.2864 2.3603 2.0570 2.2276 2.0256 2.1703 2.6845 1.1155 1.6791 1.4620 1.3779 1.4501 1.2375 1.2041 1.2781 1.1309 1.1317 1.3328 1.3360 1.3763 1.2243 1.5082 1.3943 1.4263 1.3148 1.2133 1.2126 2.5326 1.0826 1.0880 1.1007 1.1037 1.1021 1.0754 1.0698 1.0596 1.0425 1.0452 1.0692 1.0806 6.8937 1.0679 1.0604 1.0678 1.0602 1.0645 1.0362 1.0366 1.0676 1.0609 1.0636 1.0832 1.0964 1.0948 1.1009 1.1022 1.1000 1.1005 1.0999 1.0999 1.0964 1.0959 1.0992 1.0923 0.0005 0.0029 0.0032 0.0070 0.0100 0.0115 0.0071 0.0440 0.0355 0.0544 0.0450 0.0370 0.0519 0.1100 0.1332 0.1619 0.1573 0.3020 0.1958 0.3386 0.3843 0.3528 0.4753 0.6183 0.5006 0.7610 0.8814 0.3588 0.5119 1.5476 0.6857 0.5996 0.8666 0.9328 0.8519 0.7659 1.1677 1.3192 1.4249 1.3957 1.4966 1.0848 1.4594 1.5924 2.2235 1.6179 1.4726 1.6141 1.4905 1.7007 2.1964 0.9311 1.4346 1.2723 1.2394 1.3370 1.1714 1.1485 1.2387 1.1143 1.1245 1.3333 1.3676 1.4375 1.2937 1.6125 1.4976 1.5439 1.4427 1.3806 1.3815 2.9851 1.3350 1.3465 1.3674 1.3765 1.3824 1.3623 1.3643 1.3584 1.3389 1.3447 1.3903 1.4091 9.9483 5.4551 5.4589 5.5058 5.4892 5.5331 5.3972 5.4009 5.5740 5.5715 5.5894 5.7456 5.8364 5.8669 6.0161 6.0492 6.1086 6.1184 6.1175 6.1191 6.1234 6.1411 6.1776 6.1856 0.4727 0.0618 0.1085 1.4891 2.7268 0.2503 0.0232 1.5794 0.5322 1.7938 1.6585 0.0355 1.3953 4.6187 5.9718 7.3734 1.6797 11.0459 0.9451 2.4142 2.4497 0.2526 1.4838 24.2612 3.7891 4.3917 1.6240 8.9590 7.3526 17.0132 0.6220 0.1344 1.7824 8.5208 5.1314 3.2582 6.5540 5.9042 8.8999 44.9026 0.0900 4.7288 34.2483 1.6236 28.3857 3.9426 9.2837 15.4062 2.9935 9.6499 1.5926 0.9930 145.0652 1.5939 16.0333 36.6712 5.0335 8.4434 10.7040 1.1319 3.7700 0.8984 1.3097 6.4265 7.0599 4.6645 0.7862 2.4415 1.3077 8.9989 11.6767 95.8839 12.4536 10.3230 13.2112 10.1484 13.1390 1.4861 8.1061 4.1571 11.5611 11.9817 15.0862 12.9626 206.1760 49.8364 41.4413 47.0793 13.4683 49.0103 53.1523 22.6851 33.1602 66.4211 35.4801 28.6020 12.4163 6.4361 21.5151 21.5626 54.8431 86.8963 12.7422 96.6666 43.4476 15.5995 32.9989 23.1070 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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