Gaussian 09 GINC-KIMIK2075 CBGUSER 000206370 EM64L-G09RevD.01 14-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24981.inp" -scrdir="/scratch/" chk=000206370.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 000206370 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R39 R40 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 13 13 13 15 15 15 16 16 18 18 18 14 17 5 14 17 12 17 18 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 13 14 15 16 30 31 16 32 33 34 35 36 37 38 1.2132 1.219 1.5172 1.457 1.4147 1.389 1.443 1.4817 1.5396 1.5396 1.1264 1.5344 1.1115 1.1042 1.5344 1.1042 1.1115 1.5358 1.1062 1.107 1.5358 1.107 1.1062 1.1052 1.1079 1.3678 1.5019 1.4463 1.5046 1.5533 1.1055 1.1055 1.5518 1.1054 1.1054 1.1021 1.1021 1.1023 1.1118 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 12 17 3 3 3 6 6 7 5 5 5 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 12 12 13 4 4 11 11 11 11 16 16 30 1 1 3 12 12 12 16 16 32 13 13 13 15 15 34 2 2 3 4 4 4 36 36 37 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 14 17 17 17 18 18 6 7 19 7 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 13 14 14 11 15 15 16 30 31 30 31 31 3 11 11 16 32 33 32 33 33 15 34 35 34 35 35 3 4 4 36 37 38 37 38 38 120.2124 115.7095 124.0781 120.3485 121.3175 118.334 110.0375 110.0391 107.1561 111.3491 109.0789 109.0761 109.5097 109.9448 110.5958 109.8838 110.5446 106.3191 109.5079 110.5964 109.9464 110.5464 109.8829 106.318 111.2395 109.563 110.0315 109.8818 109.9322 106.0605 111.2384 110.0323 109.5633 109.9322 109.8821 106.0602 111.4665 109.9878 109.5124 109.988 109.5125 106.2344 111.3182 123.7796 124.9022 121.2117 125.7866 113.0016 104.6626 111.1457 111.1471 111.7866 111.7901 106.417 119.0319 127.5873 113.3808 103.6662 111.7219 111.7187 111.5796 111.5771 106.6877 107.3513 110.7232 110.7227 110.6936 110.6932 106.696 123.78 119.0187 117.2013 110.8201 109.8941 110.8218 107.8019 109.6029 107.8031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 14 14 14 17 17 17 5 5 17 17 5 5 14 14 17 17 18 18 12 12 18 18 12 12 12 17 17 17 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 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 13 13 14 14 12 12 12 14 14 14 12 12 13 13 4 4 4 11 11 11 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 14 14 14 14 17 17 17 17 12 12 12 12 17 17 17 17 18 18 18 18 18 18 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 7 19 6 7 19 1 11 1 11 2 4 2 4 11 15 11 15 2 3 2 3 36 37 38 36 37 38 8 20 21 8 20 21 8 20 21 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 4 15 4 15 16 30 31 16 30 31 1 3 1 3 16 32 33 16 32 33 15 34 35 15 34 35 15 34 35 13 34 35 13 34 35 13 34 35 -61.5522 61.5069 179.9761 118.436 -118.5049 -0.0357 0.0195 -179.9832 -179.9677 0.0296 -0.0043 179.9925 179.9834 -0.0198 0.0019 -179.9954 -179.9857 0.0169 179.9997 0.0027 -0.0124 179.9906 -60.9628 179.995 60.9503 119.0493 0.0072 -119.0376 -179.1579 60.0166 -57.0929 58.5547 -62.2708 -179.3803 -61.8756 177.2989 60.1894 179.1561 57.0898 -60.0196 -58.5574 179.3763 62.2669 61.8746 -60.1918 -177.3012 -56.3695 -178.0602 65.7041 64.493 -57.1977 -173.4334 -178.4652 59.8442 -56.3916 56.3754 -65.698 178.0659 178.4717 56.3983 -59.8378 -64.4874 173.4392 57.2031 55.4129 177.6806 -65.9278 176.9178 -60.8145 55.5771 -66.7183 55.5495 171.941 -55.4159 -177.6835 65.9247 66.7154 -55.5521 -171.9439 -176.9207 60.8118 -55.5801 -179.9956 0.0021 0.0102 -179.9921 -0.0048 120.8285 -120.8431 179.9893 -59.1774 59.151 179.9724 -0.0246 -0.0209 179.9821 179.9991 -59.7153 59.7182 0.0016 120.2872 -120.2793 0.0055 120.9386 -120.9267 -120.4019 0.5311 118.6658 120.4167 -118.6502 -0.5156 -0.0044 -120.9562 120.9465 -120.3865 118.6618 0.5644 120.3726 -0.5791 -118.6765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 11026 NPrTT= 55716 LenC2= 10017 LenP2D= 32581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.86D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00465 0.00489 0.00562 0.00580 0.00611 0.00873 0.01039 0.01136 0.01207 0.01278 0.01336 0.01493 0.01617 0.01866 0.01875 0.02509 0.03167 0.03220 0.03689 0.04041 0.04066 0.04315 0.04763 0.04769 0.04819 0.04847 0.05082 0.05384 0.05537 0.05542 0.05732 0.05797 0.05959 0.06555 0.07221 0.07457 0.07522 0.07612 0.07778 0.07780 0.08028 0.08089 0.08093 0.08142 0.08250 0.08402 0.08677 0.09466 0.11156 0.11964 0.12013 0.14824 0.14942 0.15932 0.16000 0.16075 0.17282 0.19720 0.21248 0.22136 0.23250 0.24257 0.25001 0.25074 0.25529 0.25894 0.27100 0.27230 0.27424 0.27485 0.27858 0.28112 0.28809 0.28890 0.29501 0.30469 0.31119 0.31512 0.31967 0.32296 0.32468 0.32718 0.32835 0.32942 0.33005 0.33007 0.33035 0.33076 0.33079 0.33096 0.33116 0.33169 0.33232 0.33343 0.33432 0.33440 0.33447 0.33637 0.35378 0.36714 0.38307 0.38962 0.45522 0.45888 0.48455 0.74977 0.96008 RFO step: Lambda=-2.33028773D-07. 1 2 0.00041824 0.00000014 0.00000017 0.00000015 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 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.40034 2.39456 2.84872 2.73142 2.67660 2.62535 2.69316 2.79162 2.92716 2.92722 2.08890 2.92674 2.08615 2.09237 2.92680 2.09237 2.08614 2.92510 2.09217 2.09772 2.92504 2.09771 2.09217 2.09265 2.09613 2.59718 2.85532 2.74054 2.86027 2.96936 2.08923 2.08922 2.96616 2.09260 2.09260 2.08447 2.08447 2.08638 2.07834 2.08639 2.07926 2.02417 2.17976 2.10811 2.11839 2.05669 1.95433 1.95482 1.81887 1.95877 1.88446 1.88439 1.91539 1.91269 1.91016 1.91844 1.92371 1.88315 1.91544 1.91014 1.91275 1.92380 1.91830 1.88312 1.94350 1.91147 1.91285 1.92507 1.90514 1.86409 1.94326 1.91291 1.91146 1.90522 1.92514 1.86414 1.93837 1.92247 1.90531 1.92253 1.90530 1.86836 1.95891 2.12004 2.20423 2.13554 2.17865 1.96900 1.81356 1.94156 1.94155 1.95853 1.95852 1.85264 2.11948 2.17028 1.99343 1.80697 1.94392 1.94390 1.95639 1.95643 1.85852 1.87634 1.93350 1.93336 1.92652 1.92637 1.86843 2.14823 2.10546 2.02949 1.93101 1.87553 1.93103 1.90886 1.90818 1.90881 -1.10916 1.10896 3.14157 2.03189 -2.03317 -0.00056 -0.00081 3.14067 3.14138 -0.00032 0.00093 -3.14092 -3.14124 0.00009 -0.00051 3.14108 3.14142 -0.00017 -3.14151 0.00033 -0.00025 -3.14159 -1.05850 -3.14138 1.05897 2.08342 0.00054 -2.08229 -3.07471 1.10025 -0.96158 0.99248 -1.11575 3.10561 -1.08230 3.09267 1.03084 3.07473 0.96148 -1.10034 -0.99272 -3.10597 1.11539 1.08209 -1.03116 -3.09298 -0.97485 -3.10873 1.13487 1.12989 -1.00398 -3.04358 -3.07980 1.06952 -0.97008 0.97518 -1.13453 3.10898 3.08019 0.97048 -1.06920 -1.12958 3.04390 1.00422 0.97960 3.11438 -1.12207 3.10561 -1.04280 1.00394 -1.13463 1.00015 3.04689 -0.97969 -3.11443 1.12200 1.13452 -1.00023 -3.04699 -3.10556 1.04288 -1.00388 -3.14156 0.00003 0.00024 -3.14134 -0.00090 2.10994 -2.11173 3.14046 -1.03188 1.02964 -3.14155 0.00016 0.00029 -3.14119 -3.14074 -1.03516 1.03684 0.00085 2.10642 -2.10475 0.00138 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0.00000 0.00005 0.00002 0.00016 -0.00017 0.00000 0.00012 0.00002 -0.00007 -0.00001 -0.00006 0.00023 0.00024 0.00022 0.00017 0.00018 0.00017 -0.00018 -0.00046 -0.00012 -0.00040 -0.00077 0.00064 -0.00083 0.00059 0.00016 0.00017 0.00017 0.00018 0.00093 -0.00045 0.00093 -0.00045 0.00009 0.00010 0.00008 0.00009 0.00010 0.00009 0.00008 0.00012 0.00010 0.00000 0.00005 0.00003 0.00000 0.00004 0.00002 -0.00009 -0.00011 -0.00014 -0.00001 -0.00003 -0.00006 0.00001 -0.00001 -0.00004 0.00000 -0.00005 -0.00007 -0.00010 -0.00014 -0.00016 -0.00004 -0.00008 -0.00011 0.00001 0.00007 0.00005 0.00004 0.00011 0.00009 0.00011 0.00017 0.00015 -0.00008 0.00000 0.00002 -0.00009 -0.00001 0.00001 -0.00007 0.00001 0.00003 0.00007 -0.00001 -0.00003 0.00007 -0.00001 -0.00003 0.00009 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00027 -0.00030 -0.00023 -0.00029 -0.00032 -0.00025 -0.00022 0.00007 -0.00020 0.00009 0.00025 0.00028 0.00025 0.00026 0.00029 0.00026 0.00041 0.00045 0.00047 0.00042 0.00046 0.00047 0.00043 0.00047 0.00049 -0.00041 -0.00041 -0.00050 -0.00048 -0.00048 -0.00057 -0.00040 -0.00041 -0.00049 0.00008 -0.00013 0.00024 0.00001 0.00052 0.00013 -0.00020 -0.00008 0.00004 0.00004 -0.00019 -0.00007 0.00001 0.00007 -0.00008 0.00007 0.00001 0.00004 0.00002 0.00007 0.00004 0.00007 0.00002 0.00009 0.00000 -0.00019 0.00017 0.00021 -0.00001 0.00005 0.00003 0.00002 0.00023 0.00004 0.00005 0.00006 0.00006 0.00000 0.00000 0.00001 -0.00008 -0.00012 0.00021 0.00016 0.00006 -0.00022 0.00007 0.00007 -0.00011 -0.00017 0.00008 0.00006 0.00008 -0.00013 0.00000 0.00001 -0.00003 0.00008 0.00008 0.00000 -0.00013 -0.00004 0.00000 0.00008 0.00000 -0.00007 0.00002 0.00005 -0.00006 0.00006 0.00000 0.00002 -0.00007 -0.00006 0.00005 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00017 0.00010 -0.00027 0.00002 0.00003 -0.00004 -0.00013 0.00002 0.00004 0.00006 0.00005 -0.00004 0.00019 0.00002 -0.00021 0.00001 0.00007 0.00001 0.00000 -0.00001 -0.00008 -0.00001 0.00005 0.00000 -0.00001 -0.00006 0.00004 0.00006 0.00021 -0.00027 0.00004 0.00015 0.00006 -0.00011 -0.00006 -0.00010 0.00045 0.00034 0.00038 0.00037 0.00026 0.00030 -0.00015 -0.00045 -0.00007 -0.00037 -0.00073 0.00063 -0.00082 0.00055 0.00016 0.00017 0.00017 0.00018 0.00090 -0.00042 0.00089 -0.00043 0.00008 0.00010 0.00008 0.00009 0.00010 0.00009 0.00007 0.00009 0.00007 0.00004 0.00007 0.00005 0.00002 0.00004 0.00003 -0.00007 -0.00008 -0.00010 -0.00005 -0.00005 -0.00008 -0.00001 -0.00001 -0.00004 -0.00005 -0.00008 -0.00012 -0.00016 -0.00019 -0.00023 -0.00008 -0.00011 -0.00015 0.00006 0.00012 0.00008 0.00009 0.00015 0.00011 0.00017 0.00023 0.00019 -0.00009 -0.00008 -0.00004 -0.00013 -0.00013 -0.00009 -0.00007 -0.00007 -0.00003 0.00008 0.00008 0.00004 0.00007 0.00007 0.00003 0.00013 0.00013 0.00009 0.00001 0.00000 0.00003 0.00002 -0.00027 -0.00027 -0.00027 -0.00029 -0.00029 -0.00029 -0.00024 0.00007 -0.00023 0.00009 0.00026 0.00030 0.00025 0.00027 0.00031 0.00026 0.00043 0.00044 0.00051 0.00045 0.00046 0.00054 0.00042 0.00043 0.00051 -0.00042 -0.00047 -0.00047 -0.00051 -0.00056 -0.00056 -0.00040 -0.00045 -0.00045 2.40042 2.39444 2.84896 2.73143 2.67712 2.62548 2.69296 2.79155 2.92720 2.92726 2.08871 2.92667 2.08616 2.09245 2.92672 2.09245 2.08615 2.92514 2.09219 2.09778 2.92508 2.09778 2.09219 2.09275 2.09613 2.59699 2.85550 2.74075 2.86026 2.96941 2.08926 2.08924 2.96639 2.09264 2.09265 2.08452 2.08454 2.08639 2.07833 2.08640 2.07917 2.02405 2.17996 2.10827 2.11845 2.05646 1.95440 1.95489 1.81875 1.95860 1.88454 1.88445 1.91547 1.91255 1.91016 1.91845 1.92368 1.88323 1.91552 1.91014 1.91262 1.92376 1.91830 1.88321 1.94351 1.91141 1.91287 1.92512 1.90507 1.86414 1.94327 1.91293 1.91139 1.90516 1.92519 1.86420 1.93835 1.92249 1.90530 1.92254 1.90528 1.86839 1.95908 2.12014 2.20396 2.13556 2.17867 1.96895 1.81343 1.94158 1.94159 1.95859 1.95856 1.85260 2.11967 2.17030 1.99322 1.80698 1.94399 1.94391 1.95639 1.95643 1.85844 1.87633 1.93355 1.93336 1.92651 1.92631 1.86847 2.14829 2.10568 2.02922 1.93105 1.87569 1.93110 1.90876 1.90812 1.90871 -1.10871 1.10930 -3.14123 2.03226 -2.03291 -0.00026 -0.00097 3.14022 3.14131 -0.00069 0.00020 -3.14030 3.14113 0.00063 -0.00035 3.14125 3.14159 0.00000 -3.14061 -0.00009 0.00064 3.14117 -1.05842 -3.14129 1.05905 2.08351 0.00064 -2.08220 -3.07465 1.10033 -0.96151 0.99252 -1.11568 3.10566 -1.08228 3.09271 1.03086 3.07466 0.96140 -1.10044 -0.99277 -3.10603 1.11532 1.08208 -1.03118 -3.09301 -0.97491 -3.10880 1.13475 1.12973 -1.00417 -3.04381 -3.07988 1.06941 -0.97023 0.97524 -1.13440 3.10906 3.08028 0.97063 -1.06910 -1.12941 3.04413 1.00441 0.97951 3.11430 -1.12211 3.10548 -1.04292 1.00385 -1.13470 1.00009 3.04686 -0.97960 -3.11435 1.12203 1.13459 -1.00016 -3.04696 -3.10543 1.04300 -1.00379 -3.14155 0.00004 0.00027 -3.14133 -0.00118 2.10967 -2.11200 3.14017 -1.03217 1.02935 3.14139 0.00022 0.00007 -3.14110 -3.14048 -1.03486 1.03710 0.00112 2.10674 -2.10449 0.00181 2.10814 -2.10417 -2.09758 0.00875 2.07963 2.10120 -2.07565 -0.00478 -0.00178 -2.11255 2.10863 -2.09897 2.07345 0.01144 2.09533 -0.01544 -2.07745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000024 0.002195 0.000418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.266419e-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 R39 R40 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 13 13 13 15 15 15 16 16 18 18 18 14 17 5 14 17 12 17 18 6 7 19 8 20 21 9 22 23 10 24 25 10 26 27 28 29 12 13 14 15 16 30 31 16 32 33 34 35 36 37 38 1.2702 1.2671 1.5075 1.4454 1.4164 1.3893 1.4252 1.4773 1.549 1.549 1.1054 1.5488 1.1039 1.1072 1.5488 1.1072 1.1039 1.5479 1.1071 1.1101 1.5479 1.1101 1.1071 1.1074 1.1092 1.3744 1.511 1.4502 1.5136 1.5713 1.1056 1.1056 1.5696 1.1074 1.1074 1.1031 1.1031 1.1041 1.0998 1.1041 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 12 17 3 3 3 6 6 7 5 5 5 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 12 12 13 4 4 11 11 11 11 16 16 30 1 1 3 12 12 12 16 16 32 13 13 13 15 15 34 2 2 3 4 4 4 36 36 37 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 14 17 17 17 18 18 6 7 19 7 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 13 14 14 11 15 15 16 30 31 30 31 31 3 11 11 16 32 33 32 33 33 15 34 35 34 35 35 3 4 4 36 37 38 37 38 38 119.1326 115.9766 124.8908 120.7856 121.3749 117.8395 111.9749 112.0031 104.2133 112.2291 107.9718 107.9677 109.7437 109.589 109.444 109.9187 110.2206 107.8967 109.7467 109.4429 109.5925 110.2254 109.9103 107.8949 111.3545 109.5193 109.5981 110.2982 109.1563 106.8044 111.3407 109.6014 109.5186 109.1613 110.3023 106.8074 111.0606 110.1496 109.1664 110.1531 109.1656 107.0492 112.2374 121.4696 126.293 122.3575 124.8272 112.8153 103.9091 111.2431 111.2425 112.2153 112.2148 106.1482 121.437 124.3476 114.2153 103.5316 111.3786 111.3771 112.0931 112.0953 106.4855 107.5066 110.7812 110.7733 110.3814 110.373 107.0534 123.0846 120.6341 116.2813 110.6387 107.4601 110.6399 109.3699 109.3305 109.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 14 14 14 17 17 17 5 5 17 17 5 5 14 14 17 17 18 18 12 12 18 18 12 12 12 17 17 17 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 19 19 19 5 5 5 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 13 13 14 14 12 12 12 14 14 14 12 12 13 13 4 4 4 11 11 11 11 11 11 30 30 30 31 31 31 12 12 12 32 32 32 33 33 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 5 5 5 5 5 5 14 14 14 14 17 17 17 17 12 12 12 12 17 17 17 17 18 18 18 18 18 18 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 7 19 6 7 19 1 11 1 11 2 4 2 4 11 15 11 15 2 3 2 3 36 37 38 36 37 38 8 20 21 8 20 21 8 20 21 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 4 15 4 15 16 30 31 16 30 31 1 3 1 3 16 32 33 16 32 33 15 34 35 15 34 35 15 34 35 13 34 35 13 34 35 13 34 -63.55 63.539 -180.0011 116.4188 -116.4922 -0.0323 -0.0466 179.9472 179.9876 -0.0186 0.0533 -179.9616 180.02 0.0051 -0.0291 179.9707 179.9904 -0.0098 -179.9955 0.019 -0.0143 180.0002 -60.6477 -179.9881 60.6746 119.3712 0.0308 -119.3065 -176.1682 63.0395 -55.0946 56.8647 -63.9277 177.9382 -62.011 177.1967 59.0625 176.1693 55.0887 -63.0446 -56.8787 -177.9592 63.9074 61.9994 -59.0812 -177.2145 -55.8549 -178.1169 65.023 64.738 -57.524 -174.3842 -176.4593 61.2787 -55.5814 55.8737 -65.0036 178.1312 176.4816 55.6043 -61.2609 -64.7201 174.4025 57.5373 56.1272 178.441 -64.2898 177.9384 -59.7478 57.5214 -65.0092 57.3046 174.5738 -56.1318 -178.4437 64.2857 65.0031 -57.3087 -174.5794 -177.9356 59.7526 -57.5181 -179.9984 0.0018 0.014 -179.9858 -0.0516 120.8906 -120.993 179.9352 -59.1226 58.9939 180.0026 0.009 0.0169 -179.9767 -179.951 -59.3106 59.4068 0.0488 120.6892 -120.5934 0.0791 120.7625 -120.5893 -120.2083 0.4751 119.1233 120.3656 -118.951 -0.3028 -0.0778 -121.013 120.8427 -120.2326 118.8322 0.6879 120.0763 -0.8588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628055 0.000000 2.304447 2.324870 0.000000 4.103349 2.296749 2.439282 0.000000 2.820397 2.773319 1.517244 3.806812 0.000000 2.978597 3.854764 2.504623 4.737123 1.539596 0.000000 2.978151 3.855740 2.504639 4.737478 1.539587 2.542937 0.000000 4.233538 4.828365 3.855004 6.105004 2.510525 1.534424 2.968073 0.000000 4.233255 4.829091 3.854999 6.105253 2.510492 2.968063 1.534428 2.538390 0.000000 4.369232 5.514138 4.349009 6.735552 2.939359 2.533851 2.533840 1.535764 1.535766 0.000000 2.388367 4.045871 2.426325 2.401911 3.843366 4.419748 4.419307 5.901974 5.901651 6.317807 0.000000 3.617513 3.551821 2.792171 1.389009 4.308311 5.065372 5.065307 6.541953 6.541893 7.083529 1.367776 0.000000 3.057646 5.533576 3.862223 3.691709 5.180245 5.577563 5.576804 7.037966 7.037385 7.367233 1.501890 2.370679 0.000000 1.213235 3.659219 1.456997 2.891732 2.578695 3.107936 3.107555 4.534405 4.534154 4.877915 1.446286 2.482399 2.614028 0.000000 4.783403 4.870547 4.290214 2.576356 5.807433 6.501113 6.500941 8.000927 8.000781 8.541381 2.396487 1.504648 2.501776 3.782879 0.000000 4.511017 5.950255 4.793171 3.760701 6.252189 6.767391 6.766876 8.272217 8.271806 8.698419 2.418601 2.403229 1.553349 3.826596 1.551837 0.000000 3.611240 1.219017 1.414684 1.443049 2.483068 3.541187 3.541752 4.790228 4.790610 5.418745 2.827915 2.457077 4.319360 2.536540 3.881817 4.818168 0.000000 5.584673 2.747941 3.790291 1.481663 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13239 0.85926 0.96674 0.84015 1.23421 1.15453 1.03687 0.33578 0.28636 0.37484 1.13241 0.85928 0.96676 0.83713 1.25972 1.09349 1.07125 0.39257 0.24531 0.39145 1.15931 0.83085 0.82227 0.78252 0.96153 0.95678 1.13073 0.17072 0.02965 0.45116 1.15917 0.83105 0.82028 0.72802 0.95605 0.96758 1.16314 0.08786 0.07234 0.42297 1.17440 0.81406 0.73256 0.58803 0.71337 0.95746 0.90231 -0.04942 0.11171 0.02651 1.17425 0.81421 0.72101 0.64077 0.87033 0.93076 0.87415 0.07051 0.20292 0.14383 1.17425 0.81421 0.72100 0.64080 0.87005 0.93066 0.87454 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0.28532 0.51489 0.28806 0.51489 0.28807 0.51547 0.28531 0.51649 0.28659 0.51348 0.28567 0.51287 0.24828 0.51288 0.24825 0.51179 0.24927 0.51178 0.24928 0.51650 0.25139 0.51650 0.25140 0.51180 0.25651 0.49717 0.21878 0.51181 0.25651 -4.2908 -0.7351 0.0158 4.3533 -87.6768 -116.1408 -106.0061 2.5820 -0.1078 -0.0068 15.5978 -12.8662 -2.7316 2.5820 -0.1078 -0.0068 -60.8263 -4.8325 -3.2699 -31.8568 -11.5285 -0.7591 -7.3424 -0.4499 -1.1052 0.0769 -4874.9056 -1457.8945 -439.6560 27.0831 6.7637 39.8214 0.0911 7.4114 0.1204 -1010.1672 -897.6138 -297.8735 -0.1269 2.0859 6.2417 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 0 228.16199999999986 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730294 0.000000 2.370179 2.360361 0.000000 4.145552 2.340326 2.413467 0.000000 2.851322 2.783899 1.507479 3.776835 0.000000 3.056169 3.857508 2.533658 4.734742 1.548988 0.000000 3.055714 3.858077 2.534105 4.736172 1.549020 2.571825 0.000000 4.335905 4.787984 3.885326 6.092801 2.533552 1.548767 2.993644 0.000000 4.335787 4.788345 3.885669 6.093882 2.533648 2.993874 1.548795 2.552223 0.000000 4.481031 5.484338 4.391938 6.739197 2.965001 2.557454 2.557242 1.547894 1.547865 0.000000 2.407335 4.121852 2.431447 2.421318 3.829133 4.454241 4.455512 5.950823 5.951859 6.384279 0.000000 3.640364 3.599278 2.764432 1.389276 4.271380 5.070097 5.071771 6.549553 6.550870 7.109756 1.374370 0.000000 3.065934 5.618316 3.880760 3.721639 5.178022 5.629150 5.630615 7.112849 7.114122 7.463286 1.510972 2.396605 0.000000 1.270205 3.696470 1.445405 2.875697 2.546217 3.135327 3.135796 4.578977 4.579420 4.940384 1.450233 2.464368 2.642025 0.000000 4.812865 4.912575 4.273305 2.573491 5.780781 6.519149 6.521228 8.023605 8.025312 8.586818 2.406888 1.513588 2.533104 3.783840 0.000000 4.534553 6.018313 4.798969 3.776485 6.244313 6.811773 6.814251 8.333982 8.336074 8.784788 2.427657 2.422073 1.571319 3.847718 1.569625 0.000000 3.682085 1.267147 1.416396 1.425157 2.479741 3.555674 3.556668 4.790252 4.790954 5.432100 2.854975 2.447024 4.354173 2.537223 3.870939 4.833299 0.000000 5.622715 2.769150 3.762543 1.477263 4.965418 5.939252 5.940822 7.196621 7.197840 7.910495 3.773875 2.499884 4.883472 4.352949 3.022866 4.523744 2.485910 0.000000 3.910260 2.171479 2.076703 3.830139 1.105399 2.162845 2.162819 2.759652 2.759593 3.319733 4.506456 4.646428 5.952667 3.407521 6.147627 6.843036 2.407745 4.756492 0.000000 2.393413 4.623181 2.807835 5.037758 2.182813 1.103942 2.846488 2.186857 3.408080 2.840972 4.195758 5.070772 5.142317 2.862521 6.433819 6.469288 4.054582 6.372490 3.078995 0.000000 3.581584 3.686318 2.744571 4.528478 2.183392 1.107237 3.522271 2.193189 3.988200 3.517578 4.509451 4.941877 5.702867 3.414355 6.329091 6.732483 3.453626 5.607644 2.483621 1.787710 0.000000 3.580623 3.687330 2.745077 4.530812 2.183404 3.522259 1.107235 3.988122 2.193273 3.517467 4.511252 4.944503 5.704958 3.414782 6.332417 6.736381 3.455231 5.610315 2.483692 3.851124 4.347255 0.000000 2.392980 4.623854 2.808472 5.039439 2.182883 2.846380 1.103937 3.407547 2.186770 2.840445 4.197455 5.072819 5.144270 2.863311 6.436331 6.472312 4.055722 6.374293 3.079013 2.676507 3.851165 1.787684 0.000000 4.857679 5.678599 4.705191 6.862970 3.495520 2.184091 3.997847 1.107131 3.514785 2.193334 6.566098 7.232129 7.616004 5.230440 8.656317 8.872218 5.634130 7.975627 3.773336 2.503815 2.534319 5.037533 4.235126 0.000000 5.127266 4.498653 4.180082 6.161829 2.811859 2.187292 3.406336 1.110063 2.828283 2.180802 6.441350 6.834429 7.725860 5.143821 8.324250 8.822384 4.792458 7.087996 2.579193 3.099733 2.500468 4.216656 4.086984 1.780054 0.000000 5.127077 4.498920 4.180290 6.162802 2.811843 3.406404 2.187358 2.828299 1.110061 2.180839 6.442224 6.835608 7.726965 5.144120 8.325825 8.824313 4.793053 7.089141 2.579012 4.087317 4.216476 2.500760 3.099713 3.837868 2.651411 0.000000 4.857450 5.679060 4.705615 6.864538 3.495597 3.998115 2.184104 3.514821 1.107128 2.193358 6.567633 7.234093 7.617968 5.231042 8.658943 8.875501 5.635085 7.977430 3.773225 4.235766 5.037668 2.534286 2.503781 4.360161 3.837867 1.780084 0.000000 5.576026 6.304069 5.438072 7.739891 3.969216 3.517967 3.517850 2.191622 2.191641 1.107385 7.486027 8.178991 8.569734 6.044486 9.665929 9.890344 6.392175 8.846633 4.139543 3.848735 4.359401 4.359446 3.848287 2.534410 2.502663 2.502791 2.534528 0.000000 4.105463 6.099060 4.610500 7.022015 3.375854 2.828047 2.827734 2.180310 2.180273 1.109222 6.272088 7.179570 7.168280 4.829891 8.595197 8.592736 5.829739 8.308533 4.009260 2.662794 3.843954 3.843621 2.662085 2.505953 3.092966 3.092984 2.505953 1.782400 0.000000 3.111082 6.161335 4.289257 4.404551 5.454154 5.992713 5.601693 7.384930 7.073910 7.510130 2.171601 3.152657 1.105573 2.977338 3.299852 2.237179 4.910938 5.593135 6.300018 5.427858 6.252837 5.606276 4.974552 7.924839 8.064238 7.769074 7.424254 8.602381 7.122276 0.000000 3.109737 6.161318 4.288622 4.405095 5.452829 5.598780 5.992049 7.070756 7.383852 7.507731 2.171588 3.153283 1.105566 2.976546 3.300942 2.237167 4.910867 5.594018 6.298982 4.970824 5.603375 6.252892 5.427306 7.420358 7.766318 8.063225 7.924160 8.599850 7.119659 1.767614 0.000000 5.514672 5.172917 4.818115 2.917399 6.299651 6.901378 7.226395 8.411836 8.678479 9.139947 3.163065 2.176956 3.300366 4.462728 1.107354 2.235492 4.257329 3.020347 6.574917 6.872324 6.537244 7.105874 7.211936 8.975246 8.647363 8.916759 9.398866 10.201903 9.196977 4.206985 3.817478 0.000000 5.514037 5.173736 4.818308 2.917959 6.300211 7.224999 6.904029 8.677699 8.414408 9.140816 3.162457 2.176939 3.299289 4.462339 1.107355 2.235520 4.257930 3.021430 6.575707 7.209911 7.103288 6.541198 6.875153 9.397180 8.916295 8.650019 8.978726 10.202943 9.197640 3.814650 4.206992 1.774376 0.000000 5.154901 6.715106 5.522995 4.478664 6.946026 7.632147 7.330073 9.120290 8.871075 9.433197 3.189316 3.182637 2.217133 4.551673 2.210523 1.103051 5.553069 5.119624 7.551304 7.268292 7.651962 7.134958 6.937488 9.708110 9.623549 9.378294 9.305166 10.535737 9.207019 2.380713 2.966581 2.960298 2.370377 0.000000 5.153288 6.712856 5.520761 4.477021 6.943308 7.324274 7.632176 8.865388 9.119576 9.429939 3.188013 3.181343 2.217036 4.549881 2.210418 1.103056 5.550905 5.118282 7.548526 6.931238 7.127510 7.653793 7.269042 9.297989 9.372684 9.622582 9.708818 10.532297 9.203912 2.967445 2.380553 2.370168 2.961168 1.774005 0.000000 6.104597 3.522879 4.402686 2.133317 5.637473 6.751856 6.401398 8.000464 7.709207 8.567204 4.125249 2.824829 5.061995 4.854802 2.998367 4.508462 3.216164 1.104067 5.463864 7.132680 6.535878 5.909643 6.788361 8.836390 7.917043 7.610783 8.382345 9.510295 8.934650 5.637245 5.913894 3.148323 2.592818 4.878338 5.194506 0.000000 6.034693 2.223523 3.892496 2.089700 4.827555 5.832686 5.833837 6.925151 6.926010 7.667329 4.511013 3.376412 5.768160 4.795943 4.097713 5.562255 2.481789 1.099808 4.380117 6.439704 5.480815 5.482818 6.441036 7.739278 6.654671 6.655463 7.740522 8.519403 8.201593 6.442697 6.443499 4.084166 4.085150 6.168616 6.167084 1.798332 0.000000 6.104712 3.522352 4.402424 2.133335 5.636740 6.398720 6.752745 7.706595 8.000689 8.565973 4.125479 2.825027 5.062302 4.854863 2.998617 4.508242 3.215781 1.104071 5.463008 6.785557 5.905729 6.538031 7.133950 8.378985 7.608109 7.917077 8.837297 9.508890 8.933550 5.913370 5.638733 2.591997 3.149894 5.195042 4.876669 1.801370 1.798300 0.000000 0.8170509 0.2636939 0.2185646 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= 217 217 217 217 217 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 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= 11026 NPrTT= 55716 LenC2= 9990 LenP2D= 32494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.01D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.947442996003 -803.624860568717 0.322582427286 -804.259834605158 -0.634974036442 -804.364688106112 -0.104853500954 -804.414444217019 -0.049756110907 -804.427950027045 -0.013505810025 -804.428864794734 -0.000914767689 -804.428942790976 -0.000077996242 -804.428953175877 -0.000010384901 -804.428922540664 0.000030635213 -804.428920334294 0.000002206370 -804.428923243394 -0.000002909100 -804.428923236962 0.000000006432 -804.428923285349 -0.000000048387 -804.428923293259 -0.000000007910 -804.428923293423 -0.000000000164 -804.428923293453 -0.000000000030 -804.428923293447 0.000000000006 -804.428923293 18 8.009438953699e+02 -4.655564214466e+03 1.659700581722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68811321e+00 -2.89215474e-01 6.20268475e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037195166 0.070610369 -0.000197468 0.031240435 -0.059065559 -0.000076052 -0.007054962 -0.011909430 0.000029457 -0.000433792 0.000556089 -0.000005936 -0.009692719 -0.000002757 0.000027071 -0.001470397 0.005296527 -0.005223842 -0.001401492 0.005320574 0.005221182 0.004153190 0.000739893 -0.006739010 0.004221250 0.000755999 0.006712503 0.006635399 0.001993828 -0.000014410 -0.002294022 0.008067136 0.000007109 0.008303099 -0.009394598 -0.000020111 0.003596199 0.010309064 -0.000007656 -0.029454706 -0.067462749 0.000162987 -0.004505097 -0.005454267 0.000036085 -0.006241422 0.005144245 0.000006706 -0.030682706 0.046038866 0.000086228 0.005599283 -0.005578972 -0.000009055 -0.006434075 0.012405550 0.000000713 0.001709818 -0.004580557 0.002012492 -0.000987429 -0.003072905 -0.000597473 -0.000985800 -0.003073536 0.000613015 0.001705149 -0.004586338 -0.002012549 0.000284590 0.000440035 -0.000929875 0.000227118 -0.002130657 0.001228890 0.000219801 -0.002135704 -0.001225628 0.000291146 0.000444115 0.000927698 0.001783959 -0.000493246 -0.000005703 -0.001504490 0.000621850 0.000003750 0.000580556 0.001181862 -0.000395520 0.000584158 0.001188042 0.000382755 -0.000130292 -0.001944526 -0.000542539 -0.000119368 -0.001940632 0.000531720 -0.000611997 -0.000036209 0.000540836 -0.000610842 -0.000041484 -0.000532894 -0.001524928 0.001319959 0.000850049 -0.000660145 0.009149436 -0.000002284 -0.001529633 0.001320684 -0.000843239 0.070610369 0.013512415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.439347941153 -804.439916378287 -0.000568437134 -804.439915598118 0.000000780169 -804.439917685183 -0.000002087065 -804.439943847572 -0.000026162389 -804.439943261749 0.000000585824 -804.439944225552 -0.000000963803 -804.439944423156 -0.000000197604 -804.439944454675 -0.000000031519 -804.439944457123 -0.000000002448 -804.439944457241 -0.000000000118 -804.439944457287 -0.000000000046 -804.439944457238 0.000000000048 -804.439944457 13 8.004448311727e+02 -4.640139980682e+03 1.652237345940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.742537 -18.731084 -14.069194 -14.049673 -10.037444 -10.002050 -9.967957 -9.942523 -9.927266 -9.926799 -9.912940 -9.912119 -9.905965 -9.881504 -9.881497 -9.879123 -9.877835 -9.877814 -0.978975 -0.940202 -0.895408 -0.849927 -0.780796 -0.741116 -0.695433 -0.669473 -0.660161 -0.657680 -0.647022 -0.589290 -0.572822 -0.537320 -0.537180 -0.531752 -0.512992 -0.484968 -0.457577 -0.451410 -0.430804 -0.423742 -0.398665 -0.394750 -0.388666 -0.382172 -0.379164 -0.376809 -0.372623 -0.367883 -0.352075 -0.342397 -0.340223 -0.334878 -0.332277 -0.324319 -0.322491 -0.319955 -0.309639 -0.292429 -0.287132 -0.279154 -0.269905 -0.259633 -0.255751 -0.225904 -0.220492 -0.200217 -0.195533 -0.064196 -0.028638 0.058622 0.062836 0.063832 0.077091 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2.894001 2.609229 2.846080 2.721836 2.857673 2.738578 2.608677 2.752844 3.091322 2.872185 2.806350 2.919488 3.211892 3.022864 3.708856 2.850338 3.295986 3.903134 5.084929 5.156713 57.404752 57.399101 57.420872 57.400049 57.409155 57.409324 57.413227 57.412656 57.395950 57.375705 57.361490 57.387627 57.388147 57.398537 80.072787 80.071933 105.844551 105.842875 8.004448311727D+02 PT2419.300S 2017-11-14T21:44:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.221142 -0.249381 -0.295508 -0.208468 0.029012 -0.442745 -0.442749 -0.404216 -0.404230 -0.398378 0.000782 0.211009 -0.514852 0.196466 -0.490136 -0.448959 0.195521 -0.624870 0.240190 0.252215 0.205348 0.205327 0.252239 0.199215 0.197053 0.197044 0.199219 0.196916 0.200844 0.238845 0.238874 0.238942 0.238937 0.232109 0.232106 0.231686 0.284049 0.231686 0.00000 -10.00205 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74254 -18.73108 -14.06919 -14.04967 -10.03744 -10.00205 -9.96796 -9.94252 -9.92727 -9.92680 -9.91294 -9.91212 -9.90597 -9.88150 -9.88150 -9.87912 -9.87784 -9.87781 -0.97897 -0.94020 -0.89541 -0.84993 -0.78080 -0.74112 -0.69543 -0.66947 -0.66016 -0.65768 -0.64702 -0.58929 -0.57282 -0.53732 -0.53718 -0.53175 -0.51299 -0.48497 -0.45758 -0.45141 -0.43080 -0.42374 -0.39866 -0.39475 -0.38867 -0.38217 -0.37916 -0.37681 -0.37262 -0.36788 -0.35207 -0.34240 -0.34022 -0.33488 -0.33228 -0.32432 -0.32249 -0.31996 -0.30964 -0.29243 -0.28713 -0.27915 -0.26990 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13251 0.85918 0.97067 0.86503 1.23940 1.10570 1.03433 0.36946 0.29329 0.39050 1.13250 0.85921 0.97024 0.86097 1.24292 1.06800 1.07478 0.39986 0.26919 0.40755 1.15929 0.83087 0.82168 0.77834 0.97245 0.95482 1.12681 0.17028 0.02376 0.44518 1.15916 0.83106 0.82138 0.71783 0.96179 0.97430 1.15829 0.07627 0.07301 0.41837 1.17438 0.81405 0.73199 0.58579 0.71361 0.97045 0.89831 -0.06516 0.09990 0.03515 1.17427 0.81421 0.72173 0.64258 0.86415 0.93347 0.86924 0.07073 0.20980 0.13750 1.17427 0.81421 0.72173 0.64262 0.86375 0.93343 0.86967 0.06995 0.20968 0.13833 1.17430 0.81424 0.72252 0.63026 0.85720 0.90632 0.88860 0.08500 0.18550 0.13407 1.17430 0.81424 0.72252 0.63026 0.85746 0.90636 0.88831 0.08575 0.18558 0.13324 1.17430 0.81428 0.72319 0.62703 0.90089 0.90047 0.85120 0.15503 0.18657 0.05801 1.17427 0.81382 0.74319 0.45918 0.89859 0.89954 0.83324 -0.04684 -0.05077 0.23857 1.17442 0.81382 0.76578 0.32989 0.91717 0.86479 0.77782 -0.02145 -0.01881 0.20450 1.17427 0.81422 0.72438 0.65223 0.83298 0.89970 0.93903 0.07885 0.14519 0.24878 1.17450 0.81387 0.78600 0.24307 0.92039 0.81981 0.76018 0.05078 0.08692 0.16537 1.17427 0.81419 0.72462 0.63789 0.86064 0.88549 0.92848 0.11675 0.10607 0.24037 1.17431 0.81425 0.72235 0.63991 0.88342 0.82932 0.93451 0.13488 0.07196 0.24095 1.17443 0.81432 0.78774 0.15896 0.84275 0.86556 0.79558 0.11577 0.07946 0.16366 1.17422 0.81435 0.73374 0.71184 0.92190 0.82135 0.95375 0.16265 0.12572 0.19912 0.51003 0.25072 0.51011 0.23700 0.51445 0.28771 0.51444 0.28772 0.51010 0.23701 0.51475 0.28732 0.51351 0.29263 0.51351 0.29264 0.51475 0.28731 0.51528 0.28950 0.51289 0.28832 0.51194 0.24588 0.51194 0.24586 0.51100 0.25002 0.51099 0.24996 0.51570 0.25321 0.51570 0.25315 0.51089 0.25746 0.50090 0.21157 0.51089 0.25746 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260055 -0.285222 -0.283496 -0.191453 0.041519 -0.437686 -0.437643 -0.398027 -0.398024 -0.390984 0.037211 0.192072 -0.509623 0.179101 -0.488773 -0.445853 0.201778 -0.618637 0.239252 0.252886 0.197841 0.197837 0.252889 0.197934 0.193865 0.193856 0.197945 0.195223 0.198788 0.242182 0.242203 0.238980 0.239049 0.231096 0.231151 0.231647 0.287525 0.231647 0.00000 -1.81041903e+00 -3.47658650e-01 4.53230392e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6016 -0.8837 0.0115 4.6857 -86.8224 -117.4748 -106.1823 2.6518 -0.1158 -0.0148 16.6708 -13.9817 -2.6891 2.6518 -0.1158 -0.0148 -61.3414 -7.2331 -3.3837 -33.6574 -11.2179 -0.7739 -7.2173 -1.6138 -1.1885 0.0748 -4896.8496 -1483.2791 -444.1937 39.2723 6.5861 48.3618 0.1578 7.3449 0.1749 -1018.0229 -902.8170 -301.4179 -0.0610 1.9912 11.0257 0 -804.4399445 5.031E-9 5.069E-5 12.3943183,-10.3950233,-1.9992951,1.9715285,-0.0861043,-0.0110079 C01 [X(C14H20N2O2)] -1.810419 -0.3476586 0.0045323 @ 0.000052092 0.000096106 -0.000010585 -0.000011941 0.000062982 -0.000019335 -0.000073013 0.000115361 -0.000010807 0.000039054 0.000032119 -0.000012053 0.000030187 -0.000049977 0.000000753 0.000053126 0.000023232 0.000008278 0.000060102 0.000026170 -0.000005738 -0.000024952 0.000023692 -0.000023665 -0.000026057 0.000020134 0.000020876 -0.000005985 0.000017609 -0.000000184 -0.000143142 -0.000209744 -0.000003288 0.000055391 0.000093169 0.000001364 0.000009713 0.000080980 -0.000004842 0.000064140 0.000031689 0.000008072 0.000025787 -0.000042657 -0.000005602 -0.000003539 0.000039858 0.000006997 -0.000090402 -0.000343531 0.000044701 0.000074706 0.000033834 -0.000001599 -0.000022925 0.000067578 -0.000000538 -0.000004141 0.000007788 0.000017636 -0.000005465 -0.000018412 -0.000018654 -0.000004522 -0.000019236 0.000018431 -0.000002076 0.000001677 -0.000017587 -0.000007820 0.000011951 -0.000008440 0.000005742 -0.000019291 0.000008887 0.000007806 -0.000020037 -0.000010404 -0.000007222 0.000012266 0.000006825 0.000029589 -0.000002314 -0.000001182 -0.000008138 0.000007217 -0.000000781 0.000002040 0.000002031 0.000005914 0.000000754 0.000006213 0.000000603 -0.000015923 -0.000017607 -0.000004575 -0.000009772 -0.000016042 0.000012524 -0.000015921 -0.000005016 0.000017392 -0.000010185 -0.000008554 -0.000021414 -0.000001949 -0.000014946 -0.000000468 -0.000012014 -0.000010217 0.000001585 -0.000003123 -0.000016075 0.000000900 228.16199999999986 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000206370 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25547.inp" -scrdir="/scratch/" chk=000206370-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 000206370 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000346 0.000053 0.008822 0.002534 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.116307e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.0178758505 220 512 220 67 67 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 0 228.16199999999986 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.730293 0.000000 2.370179 2.360360 0.000000 4.145552 2.340326 2.413467 0.000000 2.851321 2.783899 1.507479 3.776836 0.000000 3.056168 3.857508 2.533658 4.734742 1.548988 0.000000 3.055714 3.858078 2.534106 4.736173 1.549021 2.571825 0.000000 4.335904 4.787983 3.885326 6.092801 2.533552 1.548767 2.993644 0.000000 4.335786 4.788345 3.885670 6.093883 2.533649 2.993874 1.548795 2.552223 0.000000 4.481030 5.484337 4.391938 6.739197 2.965001 2.557454 2.557241 1.547895 1.547864 0.000000 2.407335 4.121851 2.431446 2.421317 3.829132 4.454240 4.455512 5.950823 5.951859 6.384279 0.000000 3.640365 3.599277 2.764432 1.389275 4.271380 5.070097 5.071771 6.549552 6.550870 7.109755 1.374370 0.000000 3.065934 5.618316 3.880759 3.721638 5.178021 5.629149 5.630615 7.112848 7.114122 7.463285 1.510972 2.396605 0.000000 1.270205 3.696470 1.445405 2.875697 2.546217 3.135326 3.135797 4.578977 4.579420 4.940384 1.450233 2.464368 2.642024 0.000000 4.812865 4.912575 4.273305 2.573491 5.780781 6.519149 6.521229 8.023604 8.025313 8.586818 2.406888 1.513588 2.533104 3.783841 0.000000 4.534553 6.018313 4.798969 3.776484 6.244314 6.811773 6.814251 8.333982 8.336075 8.784788 2.427658 2.422074 1.571320 3.847718 1.569625 0.000000 3.682084 1.267148 1.416396 1.425157 2.479741 3.555674 3.556668 4.790251 4.790955 5.432100 2.854974 2.447023 4.354172 2.537224 3.870939 4.833299 0.000000 5.622716 2.769149 3.762543 1.477264 4.965418 5.939251 5.940822 7.196621 7.197840 7.910494 3.773875 2.499884 4.883472 4.352949 3.022866 4.523744 2.485910 0.000000 3.910259 2.171478 2.076703 3.830139 1.105399 2.162845 2.162820 2.759652 2.759593 3.319732 4.506456 4.646428 5.952666 3.407521 6.147627 6.843036 2.407745 4.756491 0.000000 2.393413 4.623181 2.807835 5.037758 2.182813 1.103941 2.846488 2.186856 3.408081 2.840972 4.195758 5.070771 5.142317 2.862521 6.433820 6.469289 4.054582 6.372490 3.078995 0.000000 3.581584 3.686319 2.744572 4.528479 2.183392 1.107237 3.522271 2.193189 3.988200 3.517578 4.509451 4.941877 5.702867 3.414355 6.329091 6.732484 3.453627 5.607645 2.483622 1.787709 0.000000 3.580624 3.687330 2.745078 4.530813 2.183405 3.522259 1.107235 3.988122 2.193274 3.517466 4.511252 4.944503 5.704958 3.414783 6.332418 6.736381 3.455232 5.610315 2.483693 3.851125 4.347256 0.000000 2.392979 4.623854 2.808473 5.039440 2.182884 2.846380 1.103937 3.407547 2.186770 2.840445 4.197455 5.072819 5.144269 2.863311 6.436331 6.472312 4.055722 6.374293 3.079013 2.676507 3.851166 1.787684 0.000000 4.857678 5.678598 4.705192 6.862970 3.495519 2.184091 3.997846 1.107130 3.514784 2.193334 6.566097 7.232129 7.616003 5.230440 8.656316 8.872218 5.634130 7.975626 3.773336 2.503814 2.534319 5.037533 4.235126 0.000000 5.127266 4.498652 4.180082 6.161830 2.811859 2.187293 3.406336 1.110063 2.828283 2.180802 6.441350 6.834429 7.725860 5.143821 8.324250 8.822385 4.792458 7.087996 2.579193 3.099733 2.500469 4.216656 4.086985 1.780054 0.000000 5.127077 4.498920 4.180291 6.162803 2.811843 3.406404 2.187358 2.828299 1.110061 2.180838 6.442224 6.835608 7.726965 5.144120 8.325826 8.824313 4.793053 7.089141 2.579012 4.087317 4.216477 2.500760 3.099713 3.837867 2.651411 0.000000 4.857450 5.679060 4.705616 6.864538 3.495598 3.998115 2.184104 3.514821 1.107127 2.193358 6.567633 7.234093 7.617967 5.231042 8.658943 8.875501 5.635086 7.977430 3.773225 4.235766 5.037668 2.534286 2.503781 4.360160 3.837866 1.780084 0.000000 5.576026 6.304069 5.438072 7.739892 3.969216 3.517968 3.517850 2.191623 2.191640 1.107385 7.486027 8.178991 8.569734 6.044486 9.665930 9.890344 6.392176 8.846633 4.139543 3.848735 4.359401 4.359446 3.848288 2.534411 2.502663 2.502791 2.534527 0.000000 4.105462 6.099060 4.610500 7.022015 3.375853 2.828047 2.827733 2.180310 2.180272 1.109222 6.272088 7.179570 7.168279 4.829891 8.595197 8.592736 5.829739 8.308533 4.009260 2.662794 3.843954 3.843621 2.662086 2.505953 3.092966 3.092983 2.505953 1.782400 0.000000 3.111083 6.161334 4.289257 4.404550 5.454153 5.992712 5.601693 7.384930 7.073911 7.510130 2.171601 3.152658 1.105573 2.977338 3.299852 2.237178 4.910937 5.593135 6.300018 5.427859 6.252837 5.606277 4.974552 7.924839 8.064238 7.769074 7.424254 8.602381 7.122276 0.000000 3.109738 6.161318 4.288622 4.405095 5.452828 5.598779 5.992049 7.070756 7.383852 7.507731 2.171588 3.153283 1.105565 2.976546 3.300942 2.237167 4.910866 5.594018 6.298982 4.970824 5.603374 6.252893 5.427306 7.420358 7.766319 8.063225 7.924160 8.599850 7.119659 1.767614 0.000000 5.514672 5.172917 4.818114 2.917398 6.299650 6.901377 7.226395 8.411836 8.678479 9.139946 3.163065 2.176956 3.300366 4.462728 1.107354 2.235492 4.257328 3.020347 6.574916 6.872324 6.537243 7.105874 7.211935 8.975245 8.647363 8.916759 9.398866 10.201903 9.196977 4.206985 3.817477 0.000000 5.514037 5.173736 4.818307 2.917958 6.300211 7.224998 6.904029 8.677699 8.414408 9.140816 3.162456 2.176939 3.299288 4.462339 1.107355 2.235520 4.257929 3.021430 6.575707 7.209910 7.103288 6.541198 6.875153 9.397180 8.916295 8.650019 8.978726 10.202943 9.197639 3.814649 4.206992 1.774377 0.000000 5.154901 6.715106 5.522995 4.478664 6.946026 7.632146 7.330073 9.120290 8.871075 9.433197 3.189316 3.182638 2.217133 4.551673 2.210523 1.103051 5.553069 5.119625 7.551304 7.268292 7.651963 7.134958 6.937487 9.708110 9.623550 9.378294 9.305166 10.535737 9.207019 2.380712 2.966580 2.960299 2.370377 0.000000 5.153289 6.712856 5.520761 4.477021 6.943308 7.324273 7.632177 8.865388 9.119577 9.429939 3.188014 3.181344 2.217036 4.549881 2.210419 1.103057 5.550905 5.118283 7.548526 6.931238 7.127510 7.653794 7.269042 9.297989 9.372685 9.622583 9.708818 10.532297 9.203913 2.967445 2.380553 2.370168 2.961169 1.774006 0.000000 6.104597 3.522879 4.402685 2.133317 5.637473 6.751856 6.401398 8.000464 7.709207 8.567203 4.125248 2.824829 5.061995 4.854802 2.998368 4.508462 3.216164 1.104067 5.463864 7.132680 6.535878 5.909644 6.788361 8.836390 7.917043 7.610783 8.382345 9.510295 8.934650 5.637245 5.913894 3.148324 2.592819 4.878339 5.194507 0.000000 6.034693 2.223523 3.892495 2.089700 4.827555 5.832686 5.833838 6.925151 6.926011 7.667329 4.511012 3.376411 5.768160 4.795943 4.097713 5.562255 2.481789 1.099807 4.380117 6.439704 5.480815 5.482818 6.441036 7.739278 6.654671 6.655463 7.740522 8.519404 8.201593 6.442697 6.443499 4.084166 4.085150 6.168616 6.167084 1.798331 0.000000 6.104712 3.522352 4.402424 2.133335 5.636740 6.398721 6.752745 7.706595 8.000690 8.565973 4.125479 2.825027 5.062302 4.854863 2.998617 4.508241 3.215781 1.104071 5.463008 6.785557 5.905730 6.538031 7.133950 8.378985 7.608109 7.917077 8.837297 9.508890 8.933550 5.913369 5.638733 2.591997 3.149894 5.195042 4.876669 1.801370 1.798301 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,10,8,9,16,6,7,13,15,5,11,12,14,17,4,3,1,2/E:(3,4)(6,7)/CRV:11.3,12.3,13.3,14.3,17.1,18.1/rA:38O1O1NNCCCCCCC3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8s9;;s4s11;s11;s1s3s11;s12;s13s15;s2s3s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8170510 0.2636939 0.2185646 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= 11026 NPrTT= 55716 LenC2= 9990 LenP2D= 32494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.01D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -803.952786814092 -804.039465383662 -0.086678569569 -804.181320062967 -0.141854679305 -803.205592149727 0.975727913240 -804.382298542182 -1.176706392455 -804.433016791681 -0.050718249498 -804.439121603736 -0.006104812055 -804.439857923791 -0.000736320056 -804.439936611929 -0.000078688138 -804.439941204442 -0.000004592513 -804.439953133645 -0.000011929203 -804.439953193031 -0.000000059385 -804.439953454744 -0.000000261713 -804.439953707619 -0.000000252875 -804.439953734898 -0.000000027278 -804.439953737458 -0.000000002560 -804.439953737612 -0.000000000154 -804.439953737676 -0.000000000064 -804.439953737667 0.000000000009 -804.439953738 19 8.004447805113e+02 -4.640139897600e+03 1.652237287500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908175. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 3.50D+02 9.84D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.72D+02 2.82D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.36D-01 6.10D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.08D-04 1.41D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.37D-08 1.49D-05. 7 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.56D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 7.37D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.723 -5.481 172.531 -0.019 0.011 116.888 321.004 -34.225 379.613 -0.050 0.064 190.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2852S 2017-11-14T21:56:03.000+01:00 -18.74254 -18.73109 -14.06919 -14.04967 -10.03745 -10.00205 -9.96796 -9.94252 -9.92727 -9.92680 -9.91294 -9.91212 -9.90596 -9.88151 -9.88150 -9.87912 -9.87784 -9.87782 -0.97898 -0.94020 -0.89541 -0.84993 -0.78080 -0.74112 -0.69543 -0.66947 -0.66016 -0.65768 -0.64702 -0.58929 -0.57282 -0.53732 -0.53718 -0.53175 -0.51299 -0.48497 -0.45758 -0.45141 -0.43080 -0.42374 -0.39867 -0.39475 -0.38867 -0.38217 -0.37916 -0.37681 -0.37262 -0.36788 -0.35208 -0.34240 -0.34022 -0.33488 -0.33228 -0.32432 -0.32249 -0.31995 -0.30964 -0.29243 -0.28713 -0.27915 -0.26990 -0.25963 -0.25575 -0.22591 -0.22049 -0.20022 -0.19553 -0.06420 -0.02864 0.05862 0.06284 0.06383 0.07709 0.08724 0.09833 0.10512 0.11042 0.11487 0.11766 0.11963 0.12415 0.13334 0.13523 0.13872 0.15107 0.15507 0.16013 0.16432 0.16695 0.17195 0.18240 0.18647 0.19907 0.19934 0.20324 0.20607 0.21283 0.22002 0.22044 0.22497 0.22575 0.22773 0.23086 0.23928 0.24117 0.25086 0.26094 0.26430 0.27271 0.27504 0.28343 0.29283 0.29926 0.30802 0.30810 0.31346 0.32325 0.32396 0.33220 0.34449 0.35266 0.35606 0.36517 0.36948 0.37323 0.37803 0.38160 0.39478 0.41860 0.42134 0.42419 0.43020 0.44333 0.44773 0.45516 0.46055 0.48012 0.48525 0.49218 0.50355 0.50699 0.51608 0.53392 0.54235 0.54812 0.57041 0.57987 0.59191 0.59781 0.66123 0.68327 0.68986 0.69864 0.71471 0.74098 0.74247 0.76175 0.80379 0.82147 0.83349 0.86128 0.86160 0.87797 0.89800 0.90713 0.93180 0.94922 0.95983 0.96958 0.97382 0.98021 0.98939 1.00849 1.03183 1.03570 1.05599 1.06168 1.06322 1.08498 1.12096 1.13024 1.13824 1.14810 1.15481 1.17480 1.18942 1.19199 1.20723 1.21381 1.22700 1.23744 1.25936 1.29806 1.31177 1.37017 1.40206 1.43834 1.44968 1.49730 1.61316 1.69464 1.75179 22.33813 22.42212 22.50601 22.54223 22.56471 22.60503 22.60743 22.61180 22.63041 22.67847 22.68254 22.68567 22.69560 22.76526 31.49645 31.53712 41.55337 41.58892 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.260052 -0.285216 -0.283472 -0.191437 0.041450 -0.437651 -0.437630 -0.398052 -0.398029 -0.390972 0.037229 0.192006 -0.509614 0.179101 -0.488752 -0.445834 0.201756 -0.618645 0.239263 0.252884 0.197841 0.197840 0.252890 0.197937 0.193871 0.193859 0.197946 0.195223 0.198787 0.242178 0.242200 0.238980 0.239049 0.231091 0.231146 0.231651 0.287528 0.231651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.260052 -0.285216 -0.283472 -0.191437 0.280712 0.013075 0.013100 -0.006244 -0.006224 0.003038 0.037229 0.192006 -0.025236 0.179101 -0.010723 0.016403 0.201756 0.132185 0.00000 -1.80757317e+00 3.62041596e-01 1.76082400e-03 2.12722748e+02 -5.48138373e+00 1.72530820e+02 -1.87638052e-02 1.13722248e-02 1.16888230e+02 -94.0458 -12.9385 -6.2231 -4.1875 0.0004 0.0006 0.0008 42.1171 49.2598 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 -94.0004 41.8154 49.1043 68.9898 93.5298 106.7435 139.6582 164.1703 197.3132 199.7239 219.2885 219.9681 268.1139 305.1213 328.0343 343.1989 397.0605 405.3407 438.3008 441.2374 455.5719 477.2867 504.4452 543.4016 573.9568 647.1846 704.7924 726.6117 739.1698 752.6178 758.2384 789.3840 790.9050 838.7042 874.5842 883.3442 899.5482 904.5251 922.0933 924.8729 957.5356 986.3131 1026.5733 1041.3841 1045.2001 1050.3300 1060.3459 1075.9733 1098.1596 1109.5780 1123.6853 1125.9122 1144.5887 1163.8374 1191.3197 1196.7304 1211.0679 1222.8673 1236.4875 1248.8287 1259.1420 1259.6460 1262.9491 1293.6328 1307.3459 1308.3105 1328.9842 1331.5655 1339.6920 1344.9561 1348.4939 1351.6590 1382.0170 1417.4987 1450.1732 1460.4872 1460.8384 1464.2675 1471.0218 1472.1088 1473.1091 1483.4780 1483.9239 1490.4296 1493.6890 1570.0105 1618.7650 1662.4264 2965.0082 2965.5381 2971.7269 2979.9090 2993.3474 2994.5828 2995.7381 2998.5867 3024.0972 3027.3188 3027.6994 3029.5913 3029.8295 3039.3268 3041.1505 3066.8721 3074.9073 3081.1142 3088.6375 3127.8842 1.5938 4.4730 3.1259 3.3526 3.3908 1.3800 2.0230 5.5659 3.7536 3.0180 4.8336 1.7995 3.8761 4.3300 1.7918 4.4670 4.4724 5.0495 5.7446 3.8824 3.6894 1.8322 6.0198 3.9203 4.3661 3.9719 7.8039 5.6579 5.6055 5.8522 1.2510 2.5856 1.4278 2.3735 2.0717 3.1562 1.6230 1.4443 1.7058 2.6700 4.1529 2.6413 3.2870 1.7270 1.8286 3.7541 1.1372 1.3454 4.9245 2.5906 1.2912 2.4990 1.1773 2.5928 1.2064 1.6399 1.8271 5.3125 1.0736 1.3272 1.2651 1.5490 1.5601 1.8472 1.3497 1.6652 1.4101 1.3490 1.4600 1.4234 4.6547 1.3015 1.3538 1.4488 1.3847 1.4113 1.1338 1.0880 1.0855 1.0858 1.0829 1.3404 1.1019 1.1309 1.0449 9.0769 10.4067 8.7819 1.0623 1.0622 1.0629 1.0588 1.0625 1.0352 1.0636 1.0599 1.1022 1.0989 1.0864 1.0842 1.0706 1.1032 1.1030 1.1010 1.0990 1.1028 1.1049 1.0989 0.0083 0.0046 0.0044 0.0094 0.0175 0.0093 0.0232 0.0884 0.0861 0.0709 0.1369 0.0513 0.1642 0.2375 0.1136 0.3100 0.4154 0.4888 0.6502 0.4453 0.4512 0.2459 0.9025 0.6820 0.8474 0.9802 2.2839 1.7600 1.8045 1.9531 0.4238 0.9492 0.5262 0.9837 0.9336 1.4510 0.7738 0.6962 0.8545 1.3456 2.2434 1.5139 2.0409 1.1035 1.1770 2.4401 0.7533 0.9177 3.4990 1.8791 0.9606 1.8665 0.9087 2.0692 1.0088 1.3838 1.5789 4.6806 0.9671 1.2195 1.1817 1.4481 1.4661 1.8213 1.3592 1.6793 1.4674 1.4093 1.5439 1.5170 4.9870 1.4010 1.5234 1.7152 1.7157 1.7736 1.4255 1.3744 1.3840 1.3864 1.3845 1.7380 1.4295 1.4802 1.3736 13.1824 16.0669 14.2996 5.5026 5.5039 5.5304 5.5394 5.6092 5.4694 5.6238 5.6152 5.9391 5.9335 5.8677 5.8633 5.7903 6.0044 6.0104 6.1012 6.1222 6.1683 6.2100 6.3345 0.6275 3.8816 0.6506 0.8942 1.5692 0.0648 0.1830 1.0072 6.4887 1.7527 2.4950 0.0360 7.8014 0.0023 0.3443 4.5824 0.0020 5.8526 27.4002 0.3171 9.6929 0.4655 4.1060 1.4121 0.5899 21.6052 0.0159 0.3630 24.3734 0.2720 3.4183 3.8788 0.4664 4.4500 6.8665 3.2712 19.5075 0.6972 0.0368 3.0657 0.3886 31.4222 5.2540 0.0471 0.3264 8.8094 1.3792 0.4371 14.5141 0.0455 0.0983 56.2101 0.0331 9.2560 0.2208 0.0632 13.5382 32.8112 0.1821 4.3733 0.2535 0.9404 3.5821 60.4422 1.0027 48.9330 38.1151 0.3618 0.2122 1.8552 35.3134 0.5749 2.9943 29.6363 30.5553 83.2709 7.4320 4.8285 8.4924 16.4023 6.2896 104.4667 0.7124 40.7773 20.2258 308.8199 218.2166 298.7002 24.1919 49.0374 37.0309 20.8093 51.2354 60.8878 22.3343 21.0928 8.3360 66.9543 54.2780 67.5368 19.1231 51.9237 6.4237 1.2011 33.0999 20.6670 41.9653 0.4908 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.16 0.22 -0.09 0.16 0.23 0.12 -0.18 0.28 -0.12 0.18 0.28 0.26 0.16 -0.40 -0.26 -0.16 -0.40 0.06 0.03 -0.04 0.00 0.00 0.07 -0.06 -0.03 -0.04 0.00 0.00 0.22 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 0.01 0.09 0.09 0.01 -0.09 -0.09 0.01 0.09 0.10 -0.11 -0.09 -0.10 -0.11 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.13 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.07 0.09 0.10 0.11 0.15 0.16 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