Gaussian 09 GINC-KIMIK2019 CBGUSER 000254294 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:17,9,10,7,8,12,13,5,6,11,15,16,14,4,3,2,1/E:(2,3)(4,5)(8,9)/CRV:12.3,13.3,16.1,17.1/rA:41O1O1NNCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8s9;s3;s11;s4s12;s1s4;s14;s2s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28210.inp" -scrdir="/scratch/" chk=000254294.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254294 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 17 17 17 14 16 5 6 11 13 14 36 7 18 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 13 32 33 34 35 15 16 37 38 17 39 40 41 1.218 1.2133 1.4971 1.4963 1.4969 1.4901 1.3947 1.0259 1.5377 1.1136 1.115 1.5398 1.1136 1.1091 1.5345 1.1073 1.1079 1.5323 1.1156 1.1047 1.5353 1.106 1.1093 1.1081 1.1063 1.5414 1.1111 1.1165 1.5354 1.1084 1.1066 1.1215 1.112 1.528 1.5111 1.1115 1.1126 1.4962 1.1015 1.098 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 13 13 14 3 3 3 7 7 18 3 3 3 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 3 3 3 12 12 30 11 11 11 13 13 32 4 4 4 12 12 34 1 1 4 14 14 14 16 16 37 2 2 15 16 16 16 39 39 40 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 6 11 11 14 36 36 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 4 15 15 16 37 38 37 38 38 15 17 17 39 40 41 40 41 41 114.5524 110.9045 112.0944 118.9776 114.8114 118.0958 114.6331 112.3025 105.332 108.4277 109.0539 106.7341 108.4598 109.5961 112.9748 108.891 110.6061 106.2352 113.9715 109.8707 107.9894 109.7297 109.3745 105.5491 113.3053 108.9306 109.3635 109.4692 109.5542 105.9532 112.5604 109.4909 109.6932 109.3065 109.3431 106.2482 112.7067 108.8906 110.0893 109.0872 109.9511 105.8751 109.2775 113.1818 109.9655 109.2768 109.2598 105.78 113.0808 109.6888 109.0115 108.1354 110.6295 106.0516 111.9214 109.5098 107.7311 109.7297 110.5091 107.3119 123.5992 121.117 115.0913 112.7739 109.8546 107.5879 109.6439 111.9987 104.651 121.5876 122.3756 116.0357 111.4062 112.5528 111.2665 107.4261 106.9321 106.9588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 14 14 14 36 36 36 13 13 36 36 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 4 4 4 14 14 37 37 38 38 2 2 2 15 15 15 3 3 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 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 12 30 31 12 30 31 12 34 35 12 34 35 1 15 1 15 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 4 34 35 4 34 35 4 34 35 16 37 38 16 37 38 2 17 2 17 2 17 39 40 41 39 40 41 37.4398 -86.8899 157.3149 165.548 41.2183 -74.5769 -93.6274 147.6115 29.3646 138.8684 20.1074 -98.1395 91.027 -30.9942 -149.0489 -139.545 98.4338 -19.6209 -126.4917 -4.5777 111.8285 21.6235 143.5375 -100.0563 -19.7844 165.2194 -166.8621 18.1416 44.0982 -79.5119 165.8402 170.4565 46.8465 -67.8014 -73.6841 162.7058 48.0579 80.8527 -41.2478 -156.6217 -159.9419 77.9576 -37.4163 -43.5593 -165.6598 78.9662 -89.3731 148.8357 32.6087 34.3132 -87.478 156.295 149.6535 27.8623 -88.3647 -58.3362 -179.5243 64.8178 63.4636 -57.7246 -173.3824 179.2441 58.056 -57.6019 71.0689 -167.8549 -52.162 -167.0353 -45.9591 69.7337 -51.1109 69.9653 -174.3418 56.3314 -64.4552 179.8291 -179.327 59.8863 -55.8294 -64.0257 175.1876 59.4719 59.2202 -62.5677 179.289 -179.1152 59.0969 -59.0464 -63.3811 174.831 56.6877 120.6673 -116.7009 -3.3373 -64.2007 58.4312 171.7948 42.727 -137.6504 -80.0227 99.5999 164.2648 -16.1126 6.6825 127.42 -112.5434 -172.9368 -52.1993 67.8373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10552 LenP2D= 34209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.26D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00160 0.00194 0.00312 0.00333 0.00411 0.00530 0.00619 0.00636 0.00693 0.01013 0.01154 0.01277 0.02155 0.02496 0.02539 0.03135 0.03510 0.03558 0.03707 0.04149 0.04274 0.04329 0.04553 0.04618 0.04714 0.04790 0.04880 0.05004 0.05357 0.05474 0.05487 0.05794 0.06232 0.06336 0.06406 0.07064 0.07148 0.07471 0.07599 0.08217 0.08345 0.08681 0.08750 0.08780 0.08968 0.09323 0.09330 0.09382 0.09665 0.10535 0.12370 0.12384 0.12540 0.12782 0.12915 0.12983 0.14443 0.15076 0.15636 0.15974 0.16034 0.16390 0.16503 0.19775 0.20903 0.21634 0.21800 0.23082 0.23340 0.23932 0.24680 0.25101 0.25445 0.26865 0.26963 0.27618 0.28252 0.28505 0.28741 0.29030 0.29455 0.30637 0.31275 0.31413 0.31736 0.31956 0.32146 0.32199 0.32270 0.32304 0.32393 0.32432 0.32515 0.32618 0.32676 0.32700 0.32748 0.32799 0.32841 0.32893 0.32979 0.33002 0.33028 0.33140 0.33301 0.33435 0.33525 0.33637 0.33839 0.34642 0.37306 0.43395 0.46002 0.54435 0.83194 0.97167 RFO step: Lambda=-2.17195797D-08. 1 2 3 0.00121268 0.00000159 0.00000000 0.00000149 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.39982 2.39450 2.79215 2.80624 2.78990 2.78674 2.59377 1.94839 2.92374 2.12344 2.09526 2.92704 2.09173 2.10928 2.93132 2.09461 2.09434 2.92392 2.09023 2.09964 2.93025 2.09488 2.09337 2.09520 2.10034 2.92769 2.11923 2.08988 2.91842 2.09187 2.09690 2.08535 2.09445 2.93750 2.88840 2.09887 2.08188 2.86785 2.07985 2.09040 2.09280 2.03215 1.97552 2.03207 2.15367 2.09145 2.03662 1.99950 1.94325 1.88176 1.89127 1.88811 1.85367 1.96092 1.88291 1.95345 1.88540 1.92418 1.85192 2.00760 1.92142 1.86545 1.89393 1.92134 1.84753 2.00770 1.87007 1.89678 1.92246 1.89211 1.86999 1.97101 1.89960 1.91729 1.88852 1.91710 1.86713 2.01189 1.89109 1.90959 1.90559 1.88373 1.85582 1.97304 1.95701 1.88981 1.89112 1.88212 1.86638 1.96728 1.92383 1.89881 1.88972 1.92586 1.85510 1.96221 1.87375 1.90409 1.90714 1.91981 1.89525 2.18148 2.08247 2.01847 2.05796 1.85944 1.86411 1.87064 1.93978 1.86151 2.12540 2.11790 2.03987 1.92952 1.93218 1.91415 1.91864 1.90780 1.86019 0.70208 -1.45158 2.80485 3.12655 0.97289 -1.05387 -1.60644 2.60045 0.56948 2.27562 0.19933 -1.83165 1.28144 -0.86264 -2.91761 -2.57724 1.56187 -0.49310 -2.17379 -0.07584 1.97483 0.90795 3.00591 -1.22661 -0.00241 -3.10141 -3.08589 0.09829 0.72476 -1.42111 2.86333 2.90605 0.76018 -1.23857 -1.37449 2.76282 0.76407 1.25683 -0.88672 -2.90191 -2.95152 1.18811 -0.82708 -0.93513 -3.07868 1.18932 -1.52587 2.65975 0.62081 0.63462 -1.46294 2.78130 2.64905 0.55149 -1.48746 -0.88165 -3.02220 1.24460 1.23361 -0.90694 -2.92333 -3.00862 1.13401 -0.88237 1.17843 -2.97196 -0.96169 -3.00086 -0.86806 1.14222 -0.96836 1.16444 -3.10847 1.07191 -1.04167 -3.06935 -3.03102 1.13859 -0.88909 -1.01666 -3.13024 1.12527 1.23130 -0.84724 -2.92624 -2.91899 1.28567 -0.79334 -0.89541 -2.97394 1.23024 2.55743 -1.62444 0.36009 -0.62418 1.47714 -2.82152 0.72975 -2.41829 -1.36574 1.76940 2.88969 -0.25836 0.11421 2.24468 -1.99071 -3.02096 -0.89049 1.15731 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00001 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 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 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-0.00019 -0.00020 -0.00030 -0.00029 -0.00031 0.00020 0.00012 0.00015 0.00045 0.00038 0.00041 0.00027 0.00009 0.00002 -0.00016 0.00007 0.00008 0.00008 0.00004 0.00005 0.00005 0.00008 0.00009 0.00008 0.00004 0.00006 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00010 -0.00009 0.00003 -0.00004 -0.00007 0.00000 -0.00006 -0.00010 0.00003 -0.00003 -0.00007 -0.00008 -0.00003 -0.00002 -0.00001 0.00004 0.00005 0.00000 0.00005 0.00006 0.00047 0.00050 0.00039 0.00064 0.00066 0.00056 -0.00067 -0.00084 -0.00069 -0.00086 -0.00057 -0.00074 0.00113 0.00132 0.00134 0.00130 0.00149 0.00151 0.00003 0.00000 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00000 0.00005 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00003 0.00001 0.00010 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00006 -0.00011 -0.00003 -0.00009 0.00007 -0.00001 -0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00004 0.00006 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00006 -0.00008 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00006 -0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00007 -0.00001 -0.00005 0.00012 -0.00003 0.00001 -0.00010 0.00005 -0.00002 -0.00004 0.00006 -0.00008 -0.00002 0.00010 0.00002 0.00001 -0.00004 0.00004 0.00003 0.00000 -0.00008 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00030 -0.00022 0.00015 -0.00022 -0.00001 0.00023 0.00026 0.00026 -0.00008 -0.00005 -0.00006 -0.00013 -0.00007 -0.00010 0.00017 0.00023 0.00020 -0.00008 -0.00017 -0.00015 -0.00041 -0.00049 -0.00048 0.00141 0.00128 0.00141 0.00122 0.00109 0.00122 -0.00026 -0.00008 -0.00007 0.00010 -0.00013 -0.00009 -0.00010 -0.00014 -0.00010 -0.00011 -0.00016 -0.00013 -0.00014 -0.00008 -0.00009 -0.00005 -0.00011 -0.00012 -0.00008 -0.00008 -0.00008 -0.00004 0.00007 0.00011 0.00010 0.00004 0.00008 0.00007 0.00007 0.00010 0.00009 0.00017 0.00017 0.00020 0.00012 0.00012 0.00015 0.00016 0.00016 0.00019 -0.00013 -0.00012 -0.00019 -0.00016 -0.00015 -0.00021 -0.00015 -0.00014 -0.00021 0.00016 0.00009 -0.00002 0.00021 0.00014 0.00003 0.00019 0.00012 0.00001 0.00012 0.00023 0.00017 0.00025 0.00036 0.00030 0.00026 0.00037 0.00031 0.00020 0.00015 0.00016 0.00004 -0.00002 -0.00001 0.00010 0.00012 0.00010 0.00012 0.00014 0.00016 0.00230 0.00269 0.00272 0.00229 0.00267 0.00270 2.39986 2.39450 2.79216 2.80628 2.78993 2.78670 2.59377 1.94839 2.92380 2.12347 2.09526 2.92704 2.09171 2.10929 2.93132 2.09461 2.09434 2.92390 2.09022 2.09966 2.93028 2.09489 2.09337 2.09522 2.10035 2.92764 2.11926 2.08989 2.91852 2.09186 2.09690 2.08531 2.09443 2.93751 2.88847 2.09887 2.08187 2.86786 2.07987 2.09036 2.09286 2.03204 1.97549 2.03198 2.15374 2.09144 2.03655 1.99951 1.94326 1.88178 1.89124 1.88812 1.85366 1.96087 1.88293 1.95343 1.88536 1.92424 1.85194 2.00762 1.92140 1.86543 1.89390 1.92136 1.84755 2.00776 1.86999 1.89674 1.92248 1.89212 1.87001 1.97100 1.89960 1.91730 1.88849 1.91712 1.86714 2.01195 1.89108 1.90963 1.90556 1.88370 1.85579 1.97307 1.95700 1.88980 1.89116 1.88205 1.86637 1.96723 1.92396 1.89878 1.88974 1.92576 1.85515 1.96220 1.87371 1.90415 1.90706 1.91978 1.89535 2.18150 2.08247 2.01844 2.05800 1.85947 1.86410 1.87056 1.93980 1.86151 2.12538 2.11791 2.03988 1.92952 1.93248 1.91393 1.91879 1.90758 1.86018 0.70231 -1.45132 2.80511 3.12646 0.97283 -1.05393 -1.60657 2.60038 0.56938 2.27579 0.19956 -1.83144 1.28135 -0.86281 -2.91776 -2.57765 1.56137 -0.49358 -2.17238 -0.07456 1.97624 0.90917 3.00700 -1.22539 -0.00266 -3.10149 -3.08597 0.09840 0.72463 -1.42120 2.86322 2.90591 0.76008 -1.23868 -1.37466 2.76270 0.76394 1.25675 -0.88681 -2.90195 -2.95164 1.18800 -0.82715 -0.93520 -3.07876 1.18928 -1.52580 2.65986 0.62091 0.63466 -1.46286 2.78137 2.64912 0.55159 -1.48736 -0.88148 -3.02203 1.24480 1.23373 -0.90682 -2.92318 -3.00846 1.13418 -0.88219 1.17829 -2.97209 -0.96188 -3.00101 -0.86821 1.14200 -0.96851 1.16429 -3.10868 1.07206 -1.04159 -3.06938 -3.03081 1.13873 -0.88906 -1.01647 -3.13012 1.12528 1.23141 -0.84701 -2.92607 -2.91874 1.28602 -0.79304 -0.89515 -2.97358 1.23055 2.55764 -1.62429 0.36024 -0.62414 1.47712 -2.82153 0.72985 -2.41818 -1.36564 1.76952 2.88983 -0.25820 0.11651 2.24737 -1.98799 -3.01868 -0.88782 1.16001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.007794 0.001213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.512526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 17 17 17 14 16 5 6 11 13 14 36 7 18 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 30 31 13 32 33 34 35 15 16 37 38 17 39 40 41 1.2699 1.2671 1.4775 1.485 1.4764 1.4747 1.3726 1.031 1.5472 1.1237 1.1088 1.5489 1.1069 1.1162 1.5512 1.1084 1.1083 1.5473 1.1061 1.1111 1.5506 1.1086 1.1078 1.1087 1.1115 1.5493 1.1214 1.1059 1.5444 1.107 1.1096 1.1035 1.1083 1.5545 1.5285 1.1107 1.1017 1.5176 1.1006 1.1062 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 13 13 14 3 3 3 7 7 18 3 3 3 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 10 10 26 8 8 8 9 9 28 3 3 3 12 12 30 11 11 11 13 13 32 4 4 4 12 12 34 1 1 4 14 14 14 16 16 37 2 2 15 16 16 16 39 39 40 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 6 11 11 14 36 36 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 12 34 35 34 35 35 4 15 15 16 37 38 37 38 38 15 17 17 39 40 41 40 41 41 116.4337 113.1889 116.4289 123.3964 119.831 116.6894 114.5628 111.34 107.8171 108.3616 108.1807 106.2076 112.3523 107.8827 111.9242 108.0254 110.2474 106.107 115.027 110.089 106.8823 108.5141 110.0848 105.8555 115.0329 107.1472 108.6773 110.1489 108.4098 107.1426 112.9304 108.839 109.8526 108.204 109.8417 106.9788 115.2728 108.3513 109.4117 109.1823 107.93 106.3305 113.0471 112.1282 108.278 108.3529 107.8373 106.9357 112.7171 110.2274 108.7935 108.2731 110.3437 106.2894 112.4266 107.3577 109.0961 109.2712 109.9968 108.5898 124.9896 119.3165 115.6499 117.9122 106.538 106.8054 107.1797 111.1413 106.6567 121.7766 121.3465 116.8758 110.5536 110.7057 109.673 109.9301 109.3088 106.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 14 14 14 36 36 36 13 13 36 36 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 4 4 4 14 14 37 37 38 38 2 2 2 15 15 3 3 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 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 7 18 19 7 18 19 8 20 21 8 20 21 12 30 31 12 30 31 12 34 35 12 34 35 1 15 1 15 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 8 28 29 8 28 29 8 28 29 13 32 33 13 32 33 13 32 33 4 34 35 4 34 35 4 34 35 16 37 38 16 37 38 2 17 2 17 2 17 39 40 41 39 40 40.2261 -83.1695 160.7059 179.1379 55.7424 -60.3823 -92.0423 148.9951 32.6288 130.3833 11.4206 -104.9457 73.4209 -49.4255 -167.1666 -147.6652 89.4884 -28.2527 -124.5493 -4.3452 113.1493 52.0217 172.2257 -70.2798 -0.1378 -177.6975 -176.8085 5.6318 41.5256 -81.4237 164.0566 166.5043 43.555 -70.9647 -78.7527 158.298 43.7782 72.0112 -50.8051 -166.2669 -169.1098 68.0738 -47.388 -53.5788 -176.3951 68.1431 -87.4258 152.3927 35.5699 36.361 -83.8205 159.3568 151.7794 31.5978 -85.2249 -50.5146 -173.1594 71.3103 70.6807 -51.964 -167.4943 -172.3813 64.974 -50.5563 67.5189 -170.281 -55.1005 -171.9365 -49.7363 65.4441 -55.4829 66.7173 -178.1023 61.4157 -59.6836 -175.8609 -173.6645 65.2363 -50.9411 -58.2504 -179.3496 64.473 70.5481 -48.5431 -167.6613 -167.2455 73.6633 -45.4549 -51.3032 -170.3944 70.4874 146.5301 -93.0735 20.6314 -35.7628 84.6337 -161.6615 41.8118 -138.5579 -78.2509 101.3794 165.567 -14.8027 6.5436 128.6106 -114.0591 -173.0884 -51.0214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 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2.427617 2.562827 0.000000 5.603996 8.841178 3.777391 6.801599 3.808759 2.956551 2.768804 2.184601 2.168156 1.111451 5.206363 6.195093 6.220414 6.493658 7.681010 8.474032 9.130671 4.410233 4.632152 3.855314 2.750524 2.383861 3.603988 3.095464 2.438828 2.513014 3.090953 1.776965 0.000000 5.224793 5.296292 2.164384 4.090605 2.691037 3.061883 4.162404 4.465501 5.022904 5.314803 1.121446 2.179906 3.524244 4.879132 5.905805 5.763836 6.693378 2.465938 2.984791 3.015316 3.374628 4.443326 4.786156 4.578621 5.172810 6.047762 4.905536 6.268154 5.710636 0.000000 3.693581 3.960791 2.103997 2.795140 3.393028 2.565534 4.638171 3.663445 4.975167 4.885400 1.105916 2.161697 2.780598 3.285349 4.210114 4.169458 5.088323 3.665679 3.737703 2.091883 3.337369 4.954747 5.496210 3.489574 4.228396 6.078888 4.708118 5.652272 5.459963 1.789761 0.000000 4.853989 5.496543 2.792822 3.432260 2.854500 4.248596 4.221375 5.085082 4.756036 5.569578 2.193518 1.106970 2.163907 4.540592 5.853984 6.073441 7.388757 3.224901 2.162393 4.554619 4.870654 5.037599 4.510829 4.801165 6.075581 5.619992 4.164288 6.302306 6.285792 2.550952 3.087133 0.000000 4.720586 3.995763 3.459710 2.716780 4.076965 4.638597 5.549179 5.610130 6.021726 6.489958 2.176962 1.109630 2.192681 3.983893 4.946350 4.783408 6.056646 4.278335 3.721745 4.510684 5.349371 6.193570 6.032880 5.226856 6.414442 7.004733 5.450047 7.206692 7.202973 2.436037 2.510166 1.773621 0.000000 2.451658 4.837033 2.651466 2.088877 3.448558 3.591049 4.266081 3.671399 3.922495 4.307116 2.727747 2.174335 1.103517 2.562424 4.102539 4.903862 6.225442 4.368201 3.149180 3.856432 4.597030 5.101630 4.895303 2.919224 4.595493 4.823722 3.052937 4.686358 5.300076 3.786213 2.988954 2.581087 3.093333 0.000000 3.596733 4.576880 3.997666 2.114831 4.555617 5.160244 5.589776 5.445186 5.453536 6.048863 3.520502 2.187268 1.108337 3.174302 4.440217 5.001600 6.487387 5.283101 3.918742 5.299063 6.107522 6.506515 5.998111 4.695299 6.353011 6.260731 4.514243 6.422581 7.023578 4.348309 3.830653 2.410136 2.602975 1.796097 0.000000 3.227740 1.978344 4.490394 1.031043 5.613026 5.186531 6.815519 5.650679 6.736177 6.795465 3.521970 2.811769 2.179543 2.053835 2.556502 2.532020 4.010801 6.137739 5.409019 4.768178 6.180973 7.452508 7.514836 4.892516 6.221694 7.733997 6.007590 7.206666 7.673497 4.270883 3.068977 3.774534 2.590957 3.023849 2.605379 0.000000 2.949283 2.861890 6.320741 2.914301 7.609240 6.513187 8.448280 6.355793 7.877914 7.534881 5.816296 5.416063 4.267892 2.152400 1.110674 2.138388 3.160691 8.338634 7.542465 6.002123 7.593271 9.025403 9.269609 5.378523 6.590554 8.768042 7.124128 7.556599 8.472303 6.736656 5.123151 6.337549 5.462234 4.532953 4.568287 2.918076 0.000000 2.525169 3.329280 5.803942 3.347703 7.214285 5.599520 7.911114 5.335228 7.305419 6.648054 5.508726 5.591393 4.638100 2.149487 1.101685 2.182799 2.649629 7.915364 7.404391 4.965984 6.613112 8.302037 8.861601 4.476376 5.318222 8.223108 6.753195 6.661634 7.464223 6.421894 4.650649 6.586073 5.798613 4.639491 5.281795 3.573096 1.774478 0.000000 5.713584 2.566526 7.443460 5.020064 8.842718 7.336559 9.938984 7.769632 9.842751 9.275655 6.512785 6.664439 6.390525 4.736717 3.527655 2.165011 1.100610 9.138839 9.067105 6.365732 8.119039 10.187969 10.872454 7.217875 7.706819 10.902627 9.405504 9.614249 9.899708 6.932275 5.489164 7.756319 6.263251 6.913744 7.013631 4.430828 4.012951 3.727135 0.000000 5.068805 3.198952 7.691611 5.014201 9.139151 7.477181 10.047362 7.544676 9.670765 8.990400 7.021960 7.114344 6.469190 4.305739 2.813007 2.171146 1.106191 9.628179 9.351599 6.594353 8.364609 10.345240 11.011464 6.848696 7.403251 10.658126 9.174033 9.122309 9.690641 7.672897 6.010185 8.196672 6.934003 6.797101 7.046492 4.677089 3.081759 2.649659 1.806936 0.000000 4.660539 3.111127 6.522287 4.646356 7.987067 6.134541 8.885697 6.370526 8.654233 7.890647 5.893293 6.324748 5.959360 3.991771 2.909864 2.158978 1.107461 8.369591 8.359770 5.150433 6.909402 9.047839 9.895468 5.869440 6.153603 9.684240 8.317436 8.161405 8.463291 6.444414 4.807439 7.427173 6.215735 6.210306 6.758015 4.416110 3.713678 2.655131 1.801078 1.774631 0.000000 0.7961405 0.2257472 0.2070795 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= 215 216 216 216 217 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10225 LenP2D= 32695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.36D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -768.261320088370 -768.396056277740 -0.134736189369 -768.502045540646 -0.105989262907 -765.926262532747 2.575783007899 -768.405628192889 -2.479365660141 -768.639941287493 -0.234313094605 -768.690355494602 -0.050414207109 -768.695658986595 -0.005303491993 -768.696902200440 -0.001243213845 -768.696911947667 -0.000009747227 -768.696915377318 -0.000003429651 -768.696945854367 -0.000030477049 -768.696946602890 -0.000000748523 -768.696946205329 0.000000397561 -768.696946913292 -0.000000707962 -768.696946930052 -0.000000016760 -768.696946930825 -0.000000000773 -768.696946931130 -0.000000000305 -768.696946931136 -0.000000000006 -768.696946931169 -0.000000000034 -768.696946931 20 7.653681280007e+02 -4.487270429183e+03 1.605588509561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.30444832e-01 1.53950146e-01 -8.78913344e-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 39 40 41 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034695646 0.028082363 0.053967305 0.030399773 -0.045495090 -0.052311645 -0.003473521 0.003198113 -0.026526203 0.014100175 0.008468547 -0.002452289 -0.001912779 -0.007680934 0.009072363 -0.005355900 -0.001227569 0.007776039 0.004836911 -0.003328870 -0.002831170 -0.005319485 0.003228493 0.004400850 0.004079427 0.001318576 0.006873964 -0.002665348 0.004521131 0.008484993 -0.005103905 0.000816996 0.007607553 0.001683385 -0.005756993 -0.003239192 -0.000503174 -0.003450255 0.012920548 -0.033688275 -0.039240300 -0.041687479 -0.011690423 0.005893799 0.014895119 -0.032975850 0.036960890 0.040387037 -0.003109711 0.015117156 -0.012413818 -0.001405001 -0.000565472 -0.003906925 0.002316993 0.002251985 -0.002987108 0.006790619 -0.002277682 0.001865296 0.001021810 0.001544397 -0.002561320 0.000103526 0.000861383 0.000518288 -0.000334483 -0.002250962 -0.001512012 0.002145105 0.003230333 -0.007352625 -0.001766684 0.005100623 -0.000560171 0.001198615 0.001601278 -0.000068873 0.000355347 0.000765591 -0.000404570 -0.000621610 0.000200984 0.000831834 0.001990502 0.000816595 -0.002402391 0.003816315 -0.000027182 -0.001851943 0.007541028 -0.001938530 0.004049036 -0.000674506 0.000126991 0.000845456 -0.001809065 -0.002561192 -0.001081986 -0.009458835 -0.004866024 -0.007332950 0.003086294 0.000747084 -0.001765626 -0.003886922 0.002768689 0.001401187 0.002546042 -0.001792380 -0.003523886 0.003527096 -0.003298957 -0.005304348 0.001330880 -0.002360618 -0.001406243 -0.003974197 -0.000989357 0.004910428 0.002164186 0.001486371 0.004677480 0.053967305 0.013501528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.718202247250 -768.718217290549 -0.000015043300 -768.718217238162 0.000000052387 -768.718217337388 -0.000000099226 -768.718217356496 -0.000000019108 -768.718217358401 -0.000000001905 -768.718217358412 -0.000000000011 -768.718217358485 -0.000000000073 -768.718217358462 0.000000000023 -768.718217358 9 7.648023510558e+02 -4.357480078525e+03 1.541034162853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V 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0.61973 0.87408 0.86973 0.87816 0.12518 0.09078 0.14607 1.17432 0.81418 0.72630 0.62605 0.90490 0.88411 0.86500 0.19545 0.13972 0.08474 1.17430 0.81426 0.73132 0.63708 0.78070 0.94482 0.91254 0.07384 0.16884 0.11768 1.17455 0.81420 0.78950 0.23849 0.87112 0.82603 0.78028 0.07277 0.07162 0.13354 1.17422 0.81412 0.72611 0.69134 0.87686 0.94456 0.88256 0.13538 0.24116 0.12371 1.17473 0.81395 0.79931 0.34037 0.75042 0.82563 0.84316 0.09961 0.01248 0.06784 1.17420 0.81429 0.72852 0.71707 0.90262 0.90875 0.92642 0.18946 0.19243 0.21486 0.51249 0.30875 0.51920 0.28025 0.51778 0.29774 0.51463 0.30292 0.51520 0.28937 0.51459 0.28210 0.50843 0.23308 0.51366 0.31759 0.51561 0.30608 0.51167 0.28398 0.51497 0.28424 0.51443 0.30795 0.51244 0.30738 0.51598 0.28404 0.51396 0.27689 0.51205 0.28679 0.50350 0.23215 0.51473 0.27096 0.47718 0.18349 0.49848 0.23582 0.50635 0.23582 0.50530 0.23529 0.50370 0.25218 0.50100 0.25156 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279237 -0.248592 -0.104812 -0.358860 -0.355502 -0.343325 -0.429924 -0.378441 -0.348534 -0.395024 -0.325587 -0.414773 -0.355382 0.227892 -0.610026 0.272496 -0.768625 0.178763 0.200546 0.184483 0.182449 0.195428 0.203308 0.258494 0.168751 0.178304 0.204352 0.200798 0.177615 0.180183 0.199981 0.209142 0.201164 0.264357 0.214314 0.339334 0.265697 0.257823 0.259412 0.244116 0.247443 0.00000 -7.70550342e-01 -3.50883374e-02 -6.22403271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9585 -0.0892 -1.5820 2.5192 -87.9788 -103.3241 -110.1490 -8.2812 -2.0389 -6.0008 12.5051 -2.8401 -9.6650 -8.2812 -2.0389 -6.0008 -74.6184 35.8312 3.4216 10.3138 50.8350 17.6255 4.7363 14.0492 6.7511 15.8148 -4974.5204 -1273.7488 -838.9203 -466.7270 -178.5943 -309.1340 -132.2354 -121.8515 -129.3946 -1158.9381 -1032.8587 -356.4082 -105.7350 -60.4504 -102.3058 0 -768.7182174 2.292E-9 1.315E-5 9.2972489,-2.1115464,-7.1857025,-6.1568361,-1.5158748,-4.4614491 C01 [X(C13H24N2O2)] -0.7705503 -0.0350883 -0.6224033 @ 0.000028257 0.000029553 0.000020792 -0.000008948 -0.000020363 0.000001721 -0.000009199 -0.000007260 0.000036225 0.000027377 -0.000002299 -0.000002841 0.000007894 -0.000009158 0.000000787 -0.000015582 0.000022764 -0.000031347 0.000008423 0.000006957 0.000002035 0.000004674 0.000005781 0.000008657 -0.000003786 0.000001081 0.000000332 -0.000009646 -0.000002700 -0.000001623 -0.000022405 -0.000015487 -0.000011064 0.000042881 0.000001891 -0.000035080 -0.000027926 0.000000905 0.000049578 -0.000021405 -0.000023186 -0.000010720 -0.000008574 0.000000380 0.000011769 0.000018548 0.000015875 -0.000039702 -0.000021188 -0.000021599 0.000029487 0.000002313 0.000003012 -0.000008172 0.000001398 0.000006221 -0.000000499 0.000003540 0.000000719 0.000007451 -0.000000166 0.000001500 -0.000004680 -0.000002590 0.000006083 0.000001805 -0.000002551 0.000000764 -0.000002887 0.000003952 -0.000007679 0.000001005 -0.000001061 0.000005022 -0.000004964 0.000001197 0.000006222 0.000002692 0.000004797 0.000002805 0.000002122 -0.000004096 0.000002844 0.000003578 0.000001206 0.000003780 0.000002348 0.000006231 0.000002344 -0.000007793 -0.000002564 -0.000003647 0.000009626 -0.000005461 -0.000002766 0.000001887 -0.000005894 0.000005421 -0.000001246 -0.000008968 -0.000002955 -0.000014045 0.000011720 -0.000001992 -0.000005704 0.000004975 0.000002779 -0.000002823 -0.000000447 -0.000007108 0.000002247 -0.000000840 -0.000008621 0.000004760 -0.000003105 -0.000003836 -0.000005553 -0.000000945 0.000006557 -0.000002965 0.000007960 -0.000000606 -0.000007198 216.15129999999988 AuxInfo=1/0/N:17,9,10,7,8,12,13,5,6,11,15,16,14,4,3,2,1/E:(2,3)(4,5)(8,9)/CRV:12.3,13.3,16.1,17.1/rA:41O1O1NNCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8s9;s3;s11;s4s12;s1s4;s14;s2s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000254294 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,9,10,7,8,12,13,5,6,11,15,16,14,4,3,2,1/E:(2,3)(4,5)(8,9)/CRV:12.3,13.3,16.1,17.1/rA:41O1O1NNCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8s9;s3;s11;s4s12;s1s4;s14;s2s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29329.inp" -scrdir="/scratch/" chk=000254294-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 000254294 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000567 0.000123 0.076032 0.027057 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.129838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.9253380842 218 504 218 66 66 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,9,10,7,8,12,13,5,6,11,15,16,14,4,3,2,1/E:(2,3)(4,5)(8,9)/CRV:12.3,13.3,16.1,17.1/rA:41O1O1NNCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8s9;s3;s11;s4s12;s1s4;s14;s2s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.299478 0.000000 4.001202 5.832129 0.000000 2.344289 2.794252 3.828918 0.000000 5.221245 7.102355 1.477541 4.966226 0.000000 4.072186 6.189324 1.485000 4.512321 2.518303 0.000000 5.753305 8.320856 2.545080 6.037033 1.547177 2.937548 0.000000 3.590256 6.708175 2.520691 4.802817 3.376462 1.548923 3.224493 0.000000 5.003699 8.274388 2.981970 5.818054 2.613528 3.104759 1.551189 2.616695 0.000000 4.619380 8.064602 3.213464 5.874957 3.423487 2.611782 2.585518 1.547272 1.550624 0.000000 4.127578 4.758737 1.476353 3.149816 2.465895 2.517229 3.865431 3.703154 4.405176 4.635922 0.000000 4.093130 4.458515 2.524028 2.509463 3.142057 3.812207 4.542811 4.674135 4.928186 5.446236 1.549268 0.000000 2.918722 4.103778 3.072666 1.474678 3.887090 4.139622 4.977582 4.509548 4.876514 5.284930 2.575512 1.544362 0.000000 1.269933 3.063962 4.192033 1.372561 5.476763 4.462714 6.303192 4.389369 5.811849 5.553535 3.856232 3.627017 2.507354 0.000000 2.441759 2.445739 5.509457 2.479393 6.875935 5.579894 7.733412 5.518488 7.248396 6.809290 5.007413 4.854558 3.884624 1.554455 0.000000 3.729321 1.267114 5.913496 2.974252 7.295566 6.012384 8.348729 6.293628 8.115038 7.699151 5.087485 4.999734 4.418177 2.641406 1.528476 0.000000 4.770429 2.430925 6.892668 4.417253 8.330827 6.721701 9.323067 6.979104 9.088612 8.465606 6.121966 6.289574 5.829996 3.894038 2.595487 1.517600 0.000000 6.120250 7.481965 2.157342 5.634218 1.123676 3.003735 2.179844 4.145209 3.545168 4.251970 2.725430 3.553537 4.616150 6.242997 7.550767 7.777392 8.739582 0.000000 5.299459 7.082809 2.101196 4.780121 1.108766 3.416423 2.166474 4.116628 3.001143 4.092077 2.700196 2.781144 3.486237 5.473318 6.936435 7.389646 8.567503 1.785361 0.000000 3.918295 5.458475 2.107113 4.235341 3.378297 1.106895 4.016310 2.164588 4.166675 3.529063 2.507515 3.881795 4.205778 4.103870 4.982442 5.231453 5.795917 3.711456 4.192650 0.000000 5.175808 7.104957 2.165377 5.564379 2.658231 1.116181 2.822490 2.200378 3.323501 2.833095 3.173939 4.574263 5.117711 5.564525 6.631030 6.965134 7.572051 2.812459 3.728127 1.776684 0.000000 6.320273 8.789126 2.989072 6.710923 2.190989 2.916648 1.108419 3.284581 2.174099 2.648244 4.300155 5.251581 5.789165 6.884575 8.221379 8.761464 9.595930 2.412221 3.066175 3.958171 2.398450 0.000000 6.617208 9.122280 3.440590 6.757875 2.148943 4.019846 1.108278 4.298560 2.194359 3.489033 4.603433 5.061335 5.552717 7.140931 8.618277 9.235802 10.280396 2.542838 2.351015 5.078493 3.850398 1.768650 0.000000 2.527068 6.025239 2.668557 3.978598 3.706324 2.152409 3.769944 1.106103 2.964902 2.190106 3.624064 4.298585 3.803098 3.438661 4.624458 5.562314 6.359819 4.609743 4.201381 2.512309 3.088137 4.094503 4.775428 0.000000 4.002100 7.008415 3.449800 5.433582 4.361753 2.176216 4.148203 1.111084 3.544349 2.171270 4.480572 5.562793 5.376922 4.816643 5.701064 6.439880 6.895912 5.002579 5.177351 2.401203 2.575380 3.984070 5.224288 1.783943 0.000000 5.872111 9.320140 4.066068 6.793344 3.499338 4.159692 2.178451 3.539112 1.108564 2.169645 5.474156 5.906482 5.802327 6.758407 8.199409 9.140481 10.120022 4.334241 3.759391 5.227847 4.250430 2.660967 2.359411 3.886024 4.332616 0.000000 4.319145 7.666852 2.885716 5.057237 2.709422 3.345272 2.190990 2.843373 1.107765 2.190354 4.134002 4.340515 4.052158 5.104657 6.600786 7.542395 8.632744 3.794728 2.748868 4.293138 3.864803 3.071709 2.704673 2.766637 3.874972 1.781368 0.000000 4.633604 8.465095 4.128149 6.234161 4.404823 3.538539 3.526102 2.168772 2.182548 1.108734 5.488504 6.152683 5.739098 5.730786 6.926445 7.980089 8.721746 5.303644 4.935888 4.323606 3.865165 3.663769 4.296187 2.454680 2.516006 2.427617 2.562828 0.000000 5.603996 8.841178 3.777391 6.801599 3.808759 2.956552 2.768804 2.184602 2.168156 1.111452 5.206363 6.195094 6.220414 6.493658 7.681010 8.474032 9.130671 4.410233 4.632152 3.855314 2.750525 2.383861 3.603988 3.095465 2.438829 2.513014 3.090953 1.776966 0.000000 5.224793 5.296292 2.164384 4.090605 2.691037 3.061882 4.162403 4.465501 5.022904 5.314802 1.121445 2.179906 3.524244 4.879132 5.905804 5.763836 6.693378 2.465939 2.984791 3.015315 3.374627 4.443326 4.786155 4.578621 5.172810 6.047762 4.905535 6.268154 5.710636 0.000000 3.693581 3.960791 2.103997 2.795139 3.393029 2.565534 4.638171 3.663445 4.975168 4.885400 1.105916 2.161697 2.780598 3.285348 4.210113 4.169458 5.088322 3.665680 3.737703 2.091883 3.337369 4.954747 5.496210 3.489573 4.228397 6.078888 4.708118 5.652273 5.459963 1.789761 0.000000 4.853989 5.496542 2.792822 3.432259 2.854500 4.248596 4.221375 5.085082 4.756037 5.569578 2.193518 1.106970 2.163907 4.540592 5.853983 6.073440 7.388757 3.224901 2.162394 4.554618 4.870653 5.037600 4.510829 4.801165 6.075582 5.619992 4.164288 6.302307 6.285792 2.550952 3.087133 0.000000 4.720586 3.995763 3.459710 2.716780 4.076965 4.638597 5.549179 5.610130 6.021727 6.489958 2.176962 1.109630 2.192681 3.983893 4.946349 4.783408 6.056646 4.278335 3.721745 4.510684 5.349371 6.193570 6.032880 5.226856 6.414442 7.004733 5.450047 7.206693 7.202973 2.436038 2.510166 1.773620 0.000000 2.451658 4.837033 2.651465 2.088877 3.448557 3.591048 4.266081 3.671398 3.922495 4.307115 2.727747 2.174335 1.103517 2.562424 4.102539 4.903863 6.225442 4.368200 3.149179 3.856431 4.597029 5.101629 4.895302 2.919224 4.595493 4.823722 3.052937 4.686358 5.300075 3.786213 2.988953 2.581086 3.093332 0.000000 3.596733 4.576880 3.997666 2.114831 4.555617 5.160243 5.589776 5.445186 5.453537 6.048863 3.520503 2.187268 1.108337 3.174301 4.440216 5.001600 6.487387 5.283101 3.918742 5.299063 6.107522 6.506515 5.998110 4.695299 6.353011 6.260732 4.514243 6.422582 7.023578 4.348309 3.830653 2.410137 2.602974 1.796097 0.000000 3.227740 1.978344 4.490393 1.031043 5.613026 5.186531 6.815519 5.650678 6.736177 6.795464 3.521970 2.811769 2.179542 2.053834 2.556502 2.532020 4.010801 6.137739 5.409019 4.768177 6.180972 7.452507 7.514835 4.892516 6.221694 7.733996 6.007589 7.206666 7.673497 4.270883 3.068977 3.774534 2.590956 3.023848 2.605378 0.000000 2.949284 2.861890 6.320741 2.914302 7.609241 6.513187 8.448280 6.355793 7.877914 7.534881 5.816296 5.416063 4.267892 2.152400 1.110674 2.138387 3.160691 8.338634 7.542465 6.002123 7.593271 9.025403 9.269609 5.378523 6.590554 8.768043 7.124128 7.556599 8.472303 6.736656 5.123151 6.337549 5.462234 4.532954 4.568287 2.918076 0.000000 2.525169 3.329280 5.803943 3.347703 7.214285 5.599520 7.911114 5.335228 7.305420 6.648055 5.508726 5.591393 4.638100 2.149487 1.101685 2.182799 2.649629 7.915365 7.404391 4.965984 6.613112 8.302037 8.861601 4.476375 5.318222 8.223108 6.753195 6.661635 7.464224 6.421894 4.650649 6.586073 5.798612 4.639491 5.281795 3.573096 1.774477 0.000000 5.713585 2.566527 7.443461 5.020064 8.842718 7.336559 9.938984 7.769632 9.842752 9.275655 6.512786 6.664439 6.390526 4.736717 3.527654 2.165011 1.100610 9.138840 9.067106 6.365732 8.119039 10.187969 10.872454 7.217875 7.706819 10.902627 9.405504 9.614249 9.899708 6.932275 5.489164 7.756319 6.263251 6.913745 7.013631 4.430828 4.012950 3.727134 0.000000 5.068806 3.198952 7.691612 5.014201 9.139151 7.477181 10.047362 7.544677 9.670765 8.990400 7.021960 7.114344 6.469190 4.305739 2.813007 2.171146 1.106191 9.628179 9.351599 6.594353 8.364608 10.345240 11.011464 6.848696 7.403251 10.658126 9.174033 9.122309 9.690642 7.672897 6.010184 8.196672 6.934002 6.797101 7.046491 4.677090 3.081759 2.649659 1.806935 0.000000 4.660539 3.111128 6.522287 4.646356 7.987068 6.134541 8.885697 6.370526 8.654234 7.890647 5.893293 6.324748 5.959360 3.991770 2.909863 2.158978 1.107461 8.369591 8.359770 5.150433 6.909402 9.047839 9.895467 5.869439 6.153603 9.684239 8.317436 8.161405 8.463291 6.444414 4.807438 7.427172 6.215735 6.210306 6.758015 4.416110 3.713677 2.655131 1.801079 1.774631 0.000000 C13H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,9,10,7,8,12,13,5,6,11,15,16,14,4,3,2,1/E:(2,3)(4,5)(8,9)/CRV:12.3,13.3,16.1,17.1/rA:41O1O1NNCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8s9;s3;s11;s4s12;s1s4;s14;s2s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7961405 0.2257472 0.2070795 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10225 LenP2D= 32695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.36D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 212 212 212 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -768.277471191437 -768.333457104416 -0.055985912979 -768.220315765534 0.113141338882 -767.611928406051 0.608387359483 -767.611823859818 0.000104546234 -767.389123512471 0.222700347347 -766.304544075342 1.084579437129 -765.619370933904 0.685173141438 -768.473857510355 -2.854486576451 -768.057061224554 0.416796285801 -768.680172019519 -0.623110794965 -768.709777969342 -0.029605949823 -768.717433319383 -0.007655350040 -768.718018191472 -0.000584872089 -768.718078985632 -0.000060794160 -768.718084778323 -0.000005792691 -768.718087711593 -0.000002933270 -768.718088093160 -0.000000381567 -768.718088123595 -0.000000030434 -768.718088125255 -0.000000001661 -768.718088125303 -0.000000000048 -768.718088125246 0.000000000057 -768.718088125 22 7.648028561655e+02 -4.357480511508e+03 1.541034229133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187797. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 2.16D+02 7.37D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 6.76D+01 2.40D+00. 123 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 9.43D-02 3.18D-02. 123 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 4.20D-05 1.30D-03. 54 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 3.88D-09 7.26D-06. 3 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.72D-13 5.44D-08. 1 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.77D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 550 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.308 1.600 164.706 -12.497 0.275 132.089 257.126 -14.453 306.381 -21.006 9.261 218.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3260.200S 2018-02-14T11:59:34.000+01:00 -18.77879 -18.72712 -14.01469 -13.96895 -10.01497 -9.99999 -9.92454 -9.91938 -9.91622 -9.91030 -9.90603 -9.90189 -9.89232 -9.88132 -9.87386 -9.87201 -9.86301 -0.97366 -0.93815 -0.83589 -0.82010 -0.72503 -0.71027 -0.69048 -0.67653 -0.66644 -0.62056 -0.58061 -0.57939 -0.53429 -0.52095 -0.50607 -0.48627 -0.47673 -0.44782 -0.43816 -0.43217 -0.42080 -0.41940 -0.40547 -0.39995 -0.39398 -0.38176 -0.37231 -0.36676 -0.36241 -0.35425 -0.35341 -0.34509 -0.33776 -0.33260 -0.32729 -0.32345 -0.30872 -0.30540 -0.30027 -0.28777 -0.27972 -0.27127 -0.26008 -0.25632 -0.25089 -0.22690 -0.20807 -0.19868 -0.14125 -0.08589 -0.01742 0.07232 0.08633 0.09376 0.09577 0.09840 0.10270 0.11116 0.11396 0.11507 0.11951 0.12418 0.12631 0.13408 0.13850 0.14220 0.14769 0.15188 0.15310 0.15979 0.16135 0.16465 0.17414 0.17899 0.18385 0.18726 0.19199 0.20289 0.21033 0.21373 0.21840 0.22154 0.22615 0.23240 0.23307 0.23762 0.24217 0.24339 0.25063 0.26152 0.27147 0.27321 0.27887 0.28577 0.29474 0.30646 0.31392 0.32201 0.32445 0.32723 0.34145 0.34238 0.35392 0.36320 0.36670 0.37321 0.38244 0.39034 0.39687 0.40120 0.40541 0.41171 0.43313 0.43928 0.44174 0.44907 0.45299 0.45900 0.47570 0.48409 0.49170 0.49650 0.50441 0.51011 0.51890 0.55393 0.57057 0.58221 0.58894 0.62251 0.62949 0.64729 0.68248 0.69493 0.71613 0.72577 0.75133 0.78281 0.82465 0.82988 0.84449 0.85751 0.87976 0.88496 0.88974 0.90216 0.91991 0.92463 0.95018 0.95826 0.97576 0.98591 0.99185 0.99954 1.01667 1.03496 1.04094 1.04761 1.05927 1.08584 1.10280 1.10906 1.11904 1.13060 1.15044 1.16050 1.16402 1.17338 1.18468 1.19337 1.22080 1.24249 1.25737 1.29134 1.31514 1.34525 1.35791 1.41620 1.42061 1.47172 1.50193 1.58741 1.61698 1.72383 22.35932 22.46806 22.48159 22.53725 22.57173 22.59740 22.60321 22.62195 22.63603 22.66891 22.67311 22.69083 22.71810 31.49865 31.55591 41.50104 41.57485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279166 -0.248616 -0.104867 -0.358894 -0.355287 -0.343394 -0.430113 -0.378223 -0.348283 -0.395005 -0.325810 -0.414473 -0.355320 0.227720 -0.609972 0.272524 -0.768711 0.178736 0.200497 0.184507 0.182476 0.195431 0.203342 0.258421 0.168696 0.178252 0.204274 0.200747 0.177565 0.180202 0.200022 0.209085 0.201099 0.264338 0.214267 0.339344 0.265707 0.257820 0.259434 0.244158 0.247473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.279166 -0.248616 -0.104867 -0.019551 0.023946 0.023588 -0.031340 0.048894 0.034243 -0.016693 0.054414 -0.004289 0.123285 0.227720 -0.086446 0.272524 -0.017646 0.00000 -8.06279313e-01 1.54129352e-01 5.55676295e-01 1.79308188e+02 1.60009051e+00 1.64705686e+02 -1.24967117e+01 2.75431733e-01 1.32088604e+02 -25.0238 -10.2521 -7.5483 -0.0008 -0.0001 0.0004 6.9298 17.2407 36.6743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3649 15.5585 36.6182 48.4480 51.8174 71.0918 77.6299 104.9158 160.4744 168.0145 195.6275 207.1749 231.0295 253.6954 286.8585 295.7247 319.7351 324.5725 359.3356 374.5000 401.3525 420.7267 461.9423 485.6559 493.8152 542.3962 548.3789 569.3105 676.3568 697.4661 765.1728 778.2335 806.4295 810.4012 815.8894 836.1044 855.6352 871.3971 877.3891 894.2973 904.0057 947.9395 965.5068 976.7686 993.0469 1008.9935 1020.2324 1034.6455 1046.4283 1088.4151 1099.9169 1100.9189 1117.7625 1138.8151 1154.2497 1164.8838 1176.5333 1187.7570 1209.0654 1216.8831 1229.9783 1236.0643 1240.3899 1276.6458 1279.4218 1291.1850 1305.4945 1307.3393 1328.3988 1334.9848 1341.5021 1346.1193 1349.5451 1354.7109 1365.9528 1372.9532 1373.3270 1386.0176 1424.1379 1442.3948 1453.0583 1454.3884 1456.0427 1458.5478 1461.3263 1466.0415 1467.7097 1472.3687 1481.3685 1493.0197 1528.4132 1606.4467 1634.6700 2812.2037 2835.0340 2894.9631 2946.8335 2964.9019 2970.6304 2973.0395 2975.8414 2979.6780 2980.3130 2983.3161 2986.5179 3011.0319 3013.1341 3022.6228 3029.1031 3034.7656 3042.3957 3048.8795 3063.0202 3074.4631 3091.3154 3126.6567 3392.4916 4.1761 3.9028 4.1062 3.5822 3.4626 4.7291 4.4881 2.7859 1.2092 2.0082 3.0081 2.6621 2.1784 3.5136 3.1034 2.0247 3.3575 2.8137 3.4833 2.2629 2.4172 2.3763 2.3243 2.0483 1.6879 2.7712 3.3412 3.1552 4.0911 2.5498 1.9862 1.1623 1.7781 1.6827 2.2427 2.1348 2.0107 2.7032 1.9384 1.9163 2.4411 2.1894 1.9670 2.0053 1.8643 1.6918 1.8043 1.8965 2.1740 1.9029 2.7931 2.3697 2.3014 1.8864 1.4660 1.9582 1.1874 1.8296 1.3429 1.3674 2.1825 1.4328 1.4949 1.2964 1.2265 1.1575 1.4793 1.7888 1.2923 1.3937 1.3647 1.3314 1.4339 1.4352 1.3638 1.3147 1.2564 1.3720 1.0979 1.0717 1.0547 1.0879 1.0851 1.0898 1.0832 1.0890 1.0821 1.0925 1.0794 1.0927 1.7511 6.6422 6.5375 1.0722 1.0707 1.0694 1.0624 1.0654 1.0612 1.0708 1.0720 1.0676 1.0441 1.0601 1.0665 1.0949 1.0923 1.0911 1.0985 1.1014 1.0957 1.0983 1.0957 1.0964 1.0929 1.1003 1.0799 0.0004 0.0006 0.0032 0.0050 0.0055 0.0141 0.0159 0.0181 0.0183 0.0334 0.0678 0.0673 0.0685 0.1332 0.1505 0.1043 0.2022 0.1746 0.2650 0.1870 0.2294 0.2478 0.2922 0.2846 0.2425 0.4803 0.5920 0.6025 1.1027 0.7308 0.6852 0.4148 0.6813 0.6511 0.8796 0.8793 0.8673 1.2094 0.8792 0.9030 1.1754 1.1592 1.0803 1.1273 1.0832 1.0148 1.1065 1.1961 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